Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization CONF18 gas EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 77 77 582 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C16H20N2O3)] C1[X(C16H20N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 268.1827999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7461,-2.0729,1.0411;1.0577,-1.827,-1.4;2.9145,-2.5461,-.3851;-1.2115,.7148,-.5308;-.6999,-1.0481,.7507;-2.4446,-.0275,-.3191;-3.5096,.8495,.3735;-2.0543,-1.2026,.5824;-2.9297,-.5894,-1.6551;-3.0249,1.3673,1.7249;-3.949,2.0134,-.5089;-.2854,.0874,.0674;1.1156,.5424,.1438;2.216,-.2923,-.0784;1.3273,1.8607,.5265;2.6064,2.373,.7102;3.4957,.2044,.143;3.6883,1.5175,.5308;2.1158,-1.6776,-.611;2.8119,3.813,1.0712;.8255,-3.1232,-1.935;-4.3705,.1961,.5501;-2.1916,-1.2705,-2.0805;-3.8627,-1.1372,-1.524;-3.0844,.2119,-2.3745;-2.7499,.5639,2.4095;-2.1649,2.0288,1.6104;-3.8142,1.9407,2.2123;-4.4506,1.6815,-1.4172;-3.0956,2.6267,-.7994;-4.6528,2.6495,.0296;-.1277,-1.6329,1.3375;.464,2.4931,.6914;4.3465,-.4452,-.012;4.6952,1.8841,.688;1.9777,4.2079,1.6493;3.7221,3.9567,1.6521;2.9007,4.4242,.1709;.6696,-3.8602,-1.1468;1.6539,-3.4507,-2.5629;-.0761,-3.0398,-2.5352; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479671/Gau-204516.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479671/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF18 gas 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2027 1.3283 1.4213 1.2014 1.4548 1.2685 1.3735 1.3885 1.0068 1.5437 1.5316 1.5284 1.5262 1.5252 1.0951 1.0907 1.0899 1.0879 1.0907 1.0911 1.0905 1.0894 1.0903 1.0908 1.4751 1.3989 1.389 1.3905 1.4875 1.3901 1.0828 1.3909 1.4987 1.3826 1.0816 1.083 1.089 1.0892 1.0918 1.0903 1.0898 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 117.1487 107.3213 109.0238 124.5109 126.3064 111.1109 105.1364 109.2281 110.3426 112.4646 108.2612 111.7736 111.8824 105.9986 110.1763 108.0194 108.7913 127.0023 129.2766 103.7196 110.8391 110.5645 110.6371 108.1971 107.3566 109.1507 112.7021 111.2864 110.1383 108.2832 106.8165 107.3738 112.4951 110.9719 110.1999 108.0288 106.9885 107.9672 114.7529 124.417 120.6819 123.6999 116.8625 119.3522 119.0426 124.0255 116.8542 121.7696 118.3439 119.8842 118.1635 120.8049 121.0252 120.8075 119.11 120.0706 120.7956 119.749 119.4534 124.0527 111.7835 124.134 111.7927 111.7038 110.5112 108.0033 107.2828 107.3327 111.5777 111.5164 105.8756 108.7799 109.4321 109.6073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 35 4.0671 -177.8485 60.5139 -61.3592 179.4885 121.5365 2.1648 -113.8203 -1.7288 -177.3138 -179.4978 0.9281 -3.8374 176.5885 0.4795 176.2449 -175.0829 0.6824 -58.9381 65.1643 -176.3931 57.2721 -178.6254 -60.1829 178.2655 -57.632 60.8105 178.5984 -1.8411 58.7155 -121.724 -64.7532 114.8074 60.9274 -179.0929 -58.0486 -175.2243 -55.2445 65.7997 -53.0452 66.9346 -172.0212 -58.0003 63.8668 -177.1726 176.9456 -61.1873 57.7733 58.2331 -179.8997 -60.9391 64.2742 -56.889 -176.4292 -170.7339 68.1029 -51.4372 -52.495 -173.6582 66.8016 -134.4759 48.9139 50.1866 -126.4235 -173.916 9.3946 2.6144 -174.0749 176.0403 -3.409 -0.7243 179.8264 -2.3098 178.9473 174.615 -4.1279 29.0584 -152.859 -147.6974 30.3852 -1.4957 177.5934 177.9453 -2.9656 1.8268 -178.6969 -177.2601 2.2162 29.9343 151.0922 -89.4844 -151.0028 -29.8449 89.5785 0.0647 -179.4131 178.7956 -0.6823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 582 A 916 603 1746.6776172901 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.11D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 5.83D-07 NBFU= 579 Berny optimization. local minimum Step number 10 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00369 0.00426 0.00443 0.00543 0.00786 0.00867 0.01088 0.01337 0.01426 0.01618 0.01783 0.01849 0.01875 0.02115 0.02217 0.02230 0.02254 0.02257 0.02278 0.02299 0.02649 0.03386 0.03491 0.04652 0.04989 0.05115 0.05455 0.05495 0.05666 0.05679 0.05706 0.05734 0.07065 0.07134 0.07264 0.07316 0.09845 0.10329 0.10736 0.13825 0.14381 0.15894 0.15954 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16021 0.16032 0.16059 0.16137 0.16257 0.17336 0.18474 0.20469 0.22413 0.23266 0.23510 0.24336 0.24573 0.24839 0.24929 0.24994 0.25008 0.25013 0.26622 0.28202 0.29491 0.29877 0.30138 0.31063 0.32801 0.32875 0.34245 0.34317 0.34613 0.34712 0.34722 0.34743 0.34753 0.34779 0.34807 0.34826 0.34873 0.34907 0.34915 0.34941 0.34994 0.35203 0.35512 0.35592 0.35668 0.35765 0.36137 0.37430 0.38865 0.43134 0.44773 0.46021 0.46645 0.47337 0.47915 0.49229 0.49877 0.52229 0.58130 0.72306 1.02442 1.04208 -2.13663875e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.28755 2.54520 2.72323 2.28636 2.78869 2.41560 2.61127 2.65008 1.90662 2.93808 2.91451 2.90528 2.90244 2.89841 2.07171 2.06482 2.06418 2.05902 2.06563 2.06666 2.06537 2.06308 2.06525 2.06647 2.79776 2.66064 2.63907 2.64186 2.82267 2.63928 2.04797 2.64386 2.84863 2.62427 2.04684 2.04996 2.06368 2.06404 2.06980 2.06237 2.06124 2.05524 2.02802 1.87312 1.90736 2.16826 2.20737 1.94599 1.83165 1.90653 1.91793 1.97177 1.88376 1.94599 1.95815 1.83706 1.92769 1.88647 1.90463 2.21443 2.25586 1.81287 1.92257 1.91846 1.92650 1.89681 1.88289 1.91605 1.95467 1.93205 1.92394 1.89230 1.87565 1.88284 1.96040 1.92931 1.91881 1.88879 1.87456 1.88977 1.99905 2.17890 2.10335 2.15565 2.04397 2.08197 2.07720 2.17074 2.03439 2.12616 2.06055 2.09641 2.06249 2.10710 2.11353 2.10953 2.06679 2.10674 2.10811 2.08900 2.08606 2.15527 1.95673 2.17070 1.94571 1.94515 1.92651 1.89136 1.87552 1.87679 1.92546 1.92638 1.83909 1.90702 1.93063 1.93471 0.07061 -3.10314 1.05288 -1.05639 3.13717 2.11161 0.03607 -1.97993 -0.03331 -3.10904 -3.14030 0.00865 -0.01842 3.13054 0.01582 3.09467 -3.10552 -0.02667 -1.03102 1.14167 -3.07226 0.99232 -3.11817 -1.04891 3.09712 -1.01337 1.05589 3.12289 -0.02631 1.02859 -2.12061 -1.12856 2.00542 1.04298 3.13263 -1.03450 -3.06352 -0.97387 1.14218 -0.93935 1.15030 -3.01683 -1.00737 1.10669 -3.09472 3.08612 -1.08301 0.99878 1.00364 3.11769 -1.08371 1.09753 -1.01403 -3.09942 -3.00286 1.16877 -0.91662 -0.93140 -3.04296 1.15484 -2.36631 0.83624 0.84484 -2.23579 -3.03878 0.14888 0.04060 -3.05493 3.07117 -0.05814 -0.01215 -3.14146 -0.03602 3.12195 3.06307 -0.06215 0.54220 -2.63188 -2.55435 0.55475 -0.02135 3.10851 3.10771 -0.04562 0.02640 -3.12065 -3.10342 0.03272 0.52136 2.63717 -1.56172 -2.63231 -0.51650 1.56780 0.00217 -3.13397 3.12702 -0.00913 -0.00003 -0.00001 -0.00007 0.00007 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 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0.00019 -0.00003 0.00010 -0.00007 -0.00011 0.00001 -0.00003 -0.00000 0.00005 -0.00012 -0.00007 -0.00044 -0.00038 -0.00031 -0.00026 0.00003 0.00003 0.00008 0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00011 0.00010 0.00011 0.00010 0.00010 0.00010 0.00005 0.00005 -0.00000 -0.00001 -0.00002 -0.00006 -0.00027 0.00008 -0.00009 0.00006 0.00010 0.00001 -0.00001 0.00012 0.00011 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00001 -0.00004 -0.00005 -0.00002 0.00002 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00004 0.00001 0.00008 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00011 -0.00016 -0.00002 0.00006 -0.00000 -0.00010 -0.00011 0.00005 0.00009 0.00008 -0.00006 0.00011 -0.00005 -0.00003 -0.00006 -0.00009 0.00003 0.00007 0.00007 0.00000 -0.00007 -0.00002 -0.00003 0.00006 0.00006 -0.00004 -0.00007 -0.00002 0.00004 0.00008 0.00002 -0.00000 -0.00004 0.00002 0.00006 -0.00003 -0.00002 0.00003 0.00004 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00008 -0.00003 -0.00004 -0.00002 -0.00001 0.00004 0.00001 0.00002 0.00013 0.00013 0.00011 -0.00019 -0.00010 -0.00007 -0.00025 -0.00011 0.00029 0.00035 0.00030 -0.00022 -0.00003 -0.00017 -0.00019 0.00022 0.00007 -0.00035 0.00074 0.00033 0.00037 -0.00002 -0.00032 -0.00072 0.00002 0.00001 -0.00002 -0.00005 -0.00007 -0.00009 -0.00010 -0.00011 -0.00014 -0.00019 0.00024 -0.00010 0.00032 -0.00002 0.00041 0.00017 0.00015 0.00015 0.00022 0.00020 0.00021 0.00005 0.00003 0.00003 0.00031 0.00023 0.00025 0.00040 0.00033 0.00035 0.00023 0.00015 0.00017 0.00013 0.00016 0.00019 0.00009 0.00011 0.00015 0.00028 0.00030 0.00033 -0.00002 -0.00003 0.00041 0.00041 -0.00003 0.00006 -0.00002 0.00007 -0.00002 0.00002 -0.00003 0.00000 0.00004 0.00007 -0.00004 -0.00001 -0.00062 -0.00048 -0.00053 -0.00039 0.00006 0.00007 0.00002 0.00003 -0.00003 -0.00004 -0.00004 -0.00005 0.00013 0.00014 0.00015 0.00014 0.00015 0.00016 -0.00002 -0.00001 -0.00004 -0.00004 2.28753 2.54514 2.72296 2.28644 2.78861 2.41566 2.61137 2.65008 1.90662 2.93820 2.91463 2.90522 2.90243 2.89839 2.07169 2.06482 2.06417 2.05902 2.06564 2.06666 2.06536 2.06308 2.06526 2.06648 2.79768 2.66063 2.63902 2.64181 2.82264 2.63930 2.04796 2.64380 2.84860 2.62428 2.04683 2.04995 2.06369 2.06404 2.06981 2.06242 2.06128 2.05525 2.02810 1.87314 1.90736 2.16826 2.20739 1.94598 1.83168 1.90664 1.91777 1.97174 1.88382 1.94598 1.95805 1.83695 1.92774 1.88656 1.90470 2.21438 2.25597 1.81282 1.92255 1.91840 1.92641 1.89684 1.88296 1.91613 1.95468 1.93199 1.92391 1.89227 1.87571 1.88290 1.96036 1.92924 1.91879 1.88883 1.87464 1.88979 1.99905 2.17886 2.10338 2.15571 2.04394 2.08195 2.07723 2.17078 2.03432 2.12616 2.06053 2.09642 2.06250 2.10708 2.11354 2.10953 2.06677 2.10677 2.10809 2.08901 2.08607 2.15522 1.95682 2.17066 1.94567 1.94513 1.92651 1.89141 1.87553 1.87681 1.92559 1.92651 1.83920 1.90683 1.93053 1.93464 0.07036 -3.10326 1.05316 -1.05603 3.13747 2.11139 0.03604 -1.98010 -0.03351 -3.10882 -3.14024 0.00831 -0.01768 3.13087 0.01618 3.09464 -3.10584 -0.02738 -1.03100 1.14168 -3.07228 0.99227 -3.11824 -1.04901 3.09702 -1.01348 1.05575 3.12271 -0.02607 1.02849 -2.12028 -1.12858 2.00583 1.04315 3.13278 -1.03434 -3.06330 -0.97367 1.14239 -0.93930 1.15033 -3.01680 -1.00706 1.10691 -3.09447 3.08653 -1.08268 0.99912 1.00386 3.11784 -1.08354 1.09766 -1.01387 -3.09923 -3.00277 1.16888 -0.91647 -0.93112 -3.04265 1.15517 -2.36633 0.83622 0.84525 -2.23539 -3.03881 0.14894 0.04057 -3.05486 3.07115 -0.05812 -0.01218 -3.14145 -0.03597 3.12201 3.06303 -0.06217 0.54159 -2.63236 -2.55488 0.55436 -0.02129 3.10858 3.10773 -0.04558 0.02636 -3.12069 -3.10347 0.03267 0.52148 2.63731 -1.56157 -2.63217 -0.51635 1.56796 0.00216 -3.13399 3.12698 -0.00917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.001261 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.404780e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2105 1.3469 1.4411 1.2099 1.4757 1.2783 1.3818 1.4024 1.0089 1.5548 1.5423 1.5374 1.5359 1.5338 1.0963 1.0927 1.0923 1.0896 1.0931 1.0936 1.0929 1.0917 1.0929 1.0935 1.4805 1.408 1.3965 1.398 1.4937 1.3966 1.0837 1.3991 1.5074 1.3887 1.0831 1.0848 1.0921 1.0922 1.0953 1.0914 1.0908 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 116.1971 107.3217 109.2838 124.2323 126.4732 111.497 104.9457 109.2361 109.8895 112.974 107.9312 111.4969 112.194 105.2556 110.4483 108.087 109.127 126.8777 129.2512 103.8696 110.1554 109.9196 110.3803 108.6793 107.8814 109.7818 111.9946 110.6985 110.2336 108.4208 107.4668 107.8786 112.3229 110.5414 109.9398 108.2195 107.4042 108.2759 114.5373 124.8418 120.5132 123.5099 117.1111 119.2884 119.0148 124.3742 116.562 121.8199 118.061 120.1154 118.172 120.7281 121.0964 120.8671 118.4186 120.7076 120.7856 119.691 119.5227 123.488 112.1125 124.3718 111.481 111.449 110.3811 108.3671 107.4593 107.532 110.3205 110.3732 105.3722 109.2642 110.6168 110.8506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0456362217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 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8.936010 7.110877 6.886941 6.328114 6.782224 7.663347 8.062602 7.878840 8.763480 7.330632 8.298975 5.816963 4.571108 4.848385 3.388012 2.160897 4.066106 2.695277 6.304393 1.092240 8.508808 9.079628 8.748104 9.728587 8.811741 7.455552 6.293998 7.933205 9.094102 7.448203 8.758878 6.857023 3.715280 4.772027 2.494575 1.771236 0.000000 8.726148 6.763487 7.040391 5.618876 6.622240 7.038188 7.441703 7.571507 7.957976 6.967012 7.403784 5.410423 4.294750 4.800573 3.040756 2.149888 4.285906 3.049887 6.241269 1.095290 8.186469 8.517820 7.978524 8.979335 7.811585 7.319817 5.904967 7.577871 8.087104 6.436308 7.909640 6.931478 3.165161 5.116874 3.168772 1.763514 1.764484 0.000000 4.382410 2.088081 2.688948 5.037430 3.638347 5.041246 6.503726 4.160514 4.948314 7.007795 7.570520 4.266262 4.629556 4.036382 6.023669 6.808810 5.118161 6.402754 2.667178 8.302369 1.091358 6.684019 4.042525 5.323438 5.762858 6.571476 7.084139 8.055615 7.624650 7.605780 8.547759 3.336096 6.647125 5.127125 7.260195 8.665349 8.868024 8.723054 0.000000 5.834956 2.088276 2.644614 5.544019 4.724808 5.871450 7.418252 5.371165 5.581350 8.019919 8.233849 4.870174 4.889986 4.061211 6.196380 6.777988 4.895557 6.201250 2.669111 8.248762 1.090762 7.752210 4.547387 6.140742 6.140486 7.758807 7.926245 9.098578 8.201069 8.086612 9.284482 4.579956 6.933716 4.730116 6.945799 8.790799 8.796791 8.487950 1.779414 0.000000 4.577352 2.022491 3.720514 4.525151 3.935812 4.528341 6.057359 4.168511 3.973341 6.890395 6.838110 4.161883 4.699555 4.378207 6.028292 6.928960 5.548329 6.706567 3.239704 8.351884 1.087585 6.275285 2.907113 4.429685 4.579821 6.716698 6.959805 7.924358 6.683835 6.838016 7.887884 4.091244 6.520759 5.713085 7.617763 8.707515 9.069625 8.571896 1.791589 1.793624 0.000000 C16H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8086,-1.5646,1.6117;.9889,-2.2978,-.7185;2.792,-2.7279,.5622;-1.1507,.5708,-.7347;-.7119,-.7541,1.0378;-2.4327,-.0236,-.3095;-3.46,1.0696,.099;-2.0808,-.8959,.9128;-2.9535,-.9517,-1.419;-2.9308,1.9368,1.251;-3.8729,1.949,-1.0878;-.2421,.107,.0356;1.1893,.4801,-.0246;2.24,-.4539,.0526;1.4897,1.8424,-.0902;2.8062,2.3081,-.067;3.5573,.0105,.1111;3.837,1.3695,.0511;2.0551,-1.9358,.0206;3.1042,3.7813,-.1818;.6994,-3.7086,-.769;-4.3369,.5205,.4615;-2.2307,-1.7475,-1.6144;-3.8985,-1.4052,-1.1118;-3.0956,-.3943,-2.3444;-2.6809,1.3396,2.1317;-2.0376,2.487,.9418;-3.6865,2.6664,1.5529;-4.3811,1.3799,-1.8686;-2.9977,2.4308,-1.5309;-4.5608,2.7299,-.7518;-.1589,-1.1956,1.7569;.6657,2.5439,-.1489;4.357,-.7158,.189;4.8676,1.7054,.0913;2.296,4.3865,.2344;4.0307,4.0428,.3341;3.2202,4.0662,-1.233;.497,-4.0901,.2333;1.5408,-4.2538,-1.1985;-.1827,-3.7995,-1.3986; 0.4111514 0.2485493 0.1748161 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.19D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 6.58D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 7.40931715e-01 9.07586135e-01 -5.13297409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007939880 -0.009862426 0.005464986 -0.010425518 0.004403371 -0.006137405 0.009882845 -0.012512138 0.002354650 -0.000264296 0.010298899 -0.007538415 0.004114103 -0.005723803 0.004859323 -0.006855421 -0.001362394 -0.002351990 -0.003733636 0.000090834 0.001373658 -0.000402795 0.002999591 -0.002064607 -0.002032757 -0.002619025 -0.005440365 0.000349261 0.001678008 0.004913210 -0.002243367 0.003294340 -0.002614208 0.011585101 0.003251903 0.001254822 -0.003019786 -0.000003809 0.000085724 0.000511506 -0.002844336 -0.000696444 -0.003549048 0.004238372 0.001178199 -0.000071650 0.002710339 0.000778860 0.005437703 -0.001582217 -0.000339990 0.005148688 0.000728483 0.000574163 0.002512645 0.009804487 0.005522178 0.000360195 0.003342488 0.001557604 -0.003816803 -0.010340638 -0.005959552 -0.000066345 -0.001363286 0.000074981 0.001669068 -0.000864993 0.000262245 -0.001376631 -0.000923430 0.001195751 0.000199560 0.001379760 -0.000372456 0.000769476 -0.002052679 0.000264893 0.001603734 0.000656460 -0.000942519 -0.001500471 0.001058695 0.000644521 -0.000575131 -0.000699897 -0.001331153 0.001674481 0.000603733 -0.000189681 -0.001206675 0.000886284 0.001324198 0.000974493 -0.001699985 0.000707531 -0.000823604 0.000094453 -0.000020071 -0.000028790 -0.001725236 -0.000514510 0.001205529 0.000540180 0.000202682 -0.001923991 0.000488878 0.000961129 0.001944771 -0.000057613 0.000982405 0.000147908 0.001217590 -0.002102009 0.000881729 0.000490543 0.002396370 0.002235738 0.000932546 0.000299649 -0.001351938 0.001047670 -0.000618358 0.012512138 0.003683794 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -957.270439010399 -957.270446074689 -0.000007064290 -957.270446098003 -0.000000023314 -957.270446152438 -0.000000054435 -957.270446168283 -0.000000015844 -957.270446169365 -0.000000001083 -957.270446169483 -0.000000000117 -957.270446169513 -0.000000000030 -957.270446169535 -0.000000000022 -957.270446170 9 9.532666451298e+02 -5.701013563855e+03 2.055319258243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323881972 LenY= 11323517760 Requested convergence on RMS density matrix=1.00D-08 within 128 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/gaussian/gaussian16/g16/l716.exe) PT30131.300S Mon Sep 9 09:28:47 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.336498 0.018278 -0.246784 0.153509 -0.068354 0.617686 -0.118437 -0.151357 -0.293079 -0.422952 -0.623043 -0.604523 0.585002 0.180239 -0.063720 -0.114206 -0.044827 -0.714613 -0.308592 -0.456473 -0.155706 0.164038 0.138550 0.167051 0.161529 0.142662 0.138037 0.143118 0.138618 0.162809 0.137791 0.298411 0.143109 0.146582 0.127366 0.148877 0.145284 0.179273 0.165140 0.165333 0.154870 -0.00000 -19.18390 -19.12606 -19.11014 -14.36572 -14.30480 -10.31903 -10.28411 -10.26670 -10.23671 -10.22003 -10.21872 -10.21373 -10.21105 -10.20119 -10.19739 -10.19677 -10.18614 -10.18386 -10.16972 -10.15937 -10.15698 -1.12581 -1.06476 -1.03749 -1.00476 -0.89374 -0.89113 -0.82253 -0.81034 -0.78419 -0.75530 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0.23542 0.24046 0.24255 0.24475 0.24921 0.25109 0.25565 0.25593 0.25761 0.26273 0.26596 0.27043 0.27230 0.27407 0.27642 0.27760 0.28153 0.28619 0.29014 0.29265 0.29474 0.30034 0.30889 0.31207 0.31581 0.32010 0.32236 0.32449 0.32913 0.33378 0.33578 0.34053 0.34660 0.34768 0.35536 0.35714 0.36296 0.36718 0.37033 0.37338 0.38132 0.38562 0.39545 0.40105 0.40547 0.41218 0.41720 0.42277 0.42912 0.43462 0.43811 0.44463 0.45323 0.46159 0.47030 0.47990 0.48135 0.49127 0.49801 0.50177 0.50908 0.51448 0.52411 0.52538 0.53510 0.54159 0.54583 0.54985 0.55182 0.56409 0.56928 0.57253 0.58349 0.59261 0.59656 0.60964 0.61230 0.61676 0.61976 0.63045 0.63681 0.64061 0.64490 0.64896 0.65144 0.65795 0.66159 0.66767 0.67061 0.67809 0.68176 0.68337 0.68843 0.69831 0.70089 0.70595 0.71003 0.71186 0.71411 0.71642 0.72281 0.73104 0.73660 0.74010 0.74314 0.75144 0.75661 0.76571 0.77316 0.77680 0.78639 0.79023 0.79991 0.82088 0.82833 0.83370 0.84136 0.84712 0.85535 0.86463 0.86638 0.87537 0.87891 0.89553 0.91778 0.92310 0.93696 0.94099 0.95272 0.96434 0.97063 0.97295 0.98241 0.99432 1.00708 1.00921 1.01394 1.02532 1.03501 1.04130 1.04950 1.06322 1.07477 1.07956 1.08608 1.08727 1.10895 1.11972 1.12870 1.14344 1.16170 1.16923 1.17562 1.18974 1.19346 1.19885 1.21638 1.22071 1.22738 1.24772 1.26357 1.27201 1.28181 1.28761 1.30178 1.31350 1.32646 1.33646 1.34907 1.35347 1.36307 1.37476 1.38103 1.39159 1.40462 1.43222 1.44293 1.45251 1.45805 1.46669 1.47731 1.48122 1.48536 1.49852 1.50378 1.51224 1.51658 1.52084 1.53374 1.53910 1.54737 1.55023 1.55535 1.56400 1.56911 1.57305 1.57958 1.58564 1.58721 1.59721 1.60102 1.61246 1.62225 1.62618 1.64449 1.64988 1.65721 1.66098 1.66508 1.67694 1.69054 1.69206 1.69802 1.70301 1.71120 1.71932 1.73063 1.74893 1.75048 1.75560 1.76374 1.77181 1.78256 1.79155 1.79943 1.81345 1.81939 1.82477 1.83093 1.83493 1.83984 1.86625 1.86851 1.87753 1.88770 1.89460 1.91390 1.92588 1.92868 1.94372 1.96411 1.97129 1.97621 1.98203 1.98592 2.01157 2.01740 2.01954 2.03693 2.05496 2.05893 2.07176 2.07870 2.08658 2.09823 2.12047 2.12969 2.13854 2.15975 2.16929 2.17980 2.19444 2.21386 2.21756 2.22239 2.24681 2.26864 2.29185 2.30485 2.31000 2.32812 2.33974 2.36676 2.36746 2.38183 2.39604 2.40882 2.41380 2.42887 2.43098 2.43369 2.45459 2.48194 2.50160 2.50934 2.51445 2.52139 2.52667 2.53018 2.54033 2.54207 2.55620 2.56543 2.57431 2.58688 2.58774 2.59380 2.59635 2.61393 2.62391 2.62772 2.63961 2.64857 2.65406 2.66352 2.67916 2.69626 2.70716 2.70842 2.71849 2.72371 2.72521 2.74446 2.75537 2.76908 2.78696 2.80845 2.81325 2.81667 2.82759 2.83641 2.83919 2.85129 2.86022 2.87594 2.88418 2.89185 2.89534 2.90426 2.91007 2.91663 2.93682 2.94802 2.95457 2.96603 2.99627 3.01188 3.01299 3.02365 3.04391 3.05264 3.06917 3.08895 3.10178 3.11806 3.14350 3.16206 3.17757 3.20281 3.20922 3.23460 3.24227 3.24826 3.29911 3.34870 3.36272 3.36739 3.39721 3.39890 3.42933 3.49796 3.52220 3.54390 3.56495 3.58908 3.60564 3.64903 3.66241 3.68298 3.74842 3.77291 3.78532 3.79015 3.79789 3.81045 3.81364 3.81734 3.82289 3.85149 3.85603 3.86031 3.97611 3.98716 4.03397 4.04202 4.06092 4.10219 4.12428 4.16840 4.19903 4.24174 4.29394 4.31548 4.34616 4.36609 4.58132 4.79685 4.84036 4.89240 5.06686 5.09383 5.13857 5.18552 5.22047 5.29541 5.41246 5.62808 5.81394 5.85862 23.58041 23.79490 23.84145 23.84594 23.90012 23.90993 23.91840 23.93169 23.94245 23.96062 23.97581 23.98942 24.00990 24.04213 24.08161 24.15942 35.57817 35.73831 49.89271 50.01180 50.06561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.334316 0.010422 -0.239892 0.139125 -0.069810 0.629023 -0.103164 -0.174209 -0.291166 -0.430536 -0.628684 -0.569009 0.580552 0.234047 -0.086425 -0.077633 -0.109495 -0.709684 -0.355699 -0.454511 -0.148362 0.164241 0.142481 0.167864 0.160933 0.143712 0.139151 0.143624 0.138711 0.162376 0.138913 0.300103 0.145511 0.148608 0.129482 0.150002 0.145931 0.179951 0.165222 0.166243 0.156368 -0.00000 7.88858359e-01 9.08867044e-01 -5.24374532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0051 2.3101 -1.3328 3.3367 -126.5533 -118.3221 -131.2729 5.8668 3.5828 8.5985 -1.1706 7.0606 -5.8901 5.8668 3.5828 8.5985 35.5264 -20.2215 1.4375 10.3980 58.9329 -32.5825 5.4573 -10.0568 -23.9517 -8.6092 -4986.1094 -2785.9540 -660.1463 66.2320 35.3707 81.6048 71.6284 10.2012 3.0119 -1402.4421 -1035.3735 -613.0400 84.3169 -26.8807 -26.4115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -957.2704462 7.924E-9 2.603E-5 -1.2908904,0.7449219,0.5459685,3.100157,3.4771006,8.23243 C01 [X(C16H20N2O3)] 0.737655 1.0676352 -0.1983072 0.000026011 0.000031934 0.000014084 -0.000010831 -0.000088731 0.000001539 0.000036941 -0.000060415 0.000016597 -0.000035734 0.000002129 0.000010211 0.000027866 0.000038042 0.000043280 0.000051767 0.000013880 -0.000063473 -0.000038799 0.000028411 0.000047724 -0.000069739 -0.000067701 -0.000030720 -0.000011389 -0.000009353 -0.000016002 0.000000433 0.000010145 0.000024809 -0.000009781 0.000012781 -0.000024081 0.000047776 -0.000023491 -0.000006652 -0.000024552 0.000006384 0.000000644 0.000002076 -0.000011054 0.000011025 -0.000003632 -0.000015959 -0.000005651 0.000029836 -0.000026211 -0.000004172 -0.000004974 -0.000005947 0.000004897 -0.000023221 0.000018673 0.000004758 -0.000027431 0.000118706 -0.000041239 0.000000998 0.000013824 0.000010512 0.000002867 0.000109545 0.000016865 0.000014089 -0.000006740 -0.000010989 -0.000001463 0.000004709 0.000012326 0.000005701 0.000003477 0.000009085 0.000004722 0.000007200 0.000013301 0.000006044 -0.000000050 -0.000004082 -0.000003401 -0.000009553 -0.000008817 0.000000581 -0.000010058 -0.000011231 0.000003713 -0.000007180 0.000005857 0.000005484 -0.000006493 0.000006442 0.000007684 -0.000002336 0.000003706 -0.000002789 -0.000000230 -0.000012623 0.000002831 -0.000004055 -0.000002644 -0.000009143 -0.000001699 -0.000002966 -0.000004575 -0.000000832 -0.000001532 0.000000063 -0.000007240 -0.000003038 -0.000001828 -0.000006128 -0.000004962 -0.000001929 -0.000002552 0.000000578 0.000002374 -0.000018506 -0.000004326 0.000003248 -0.000018505 0.000002427 0.000002106 -0.000008821 -0.000001463 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7532,-2.0934,.9838;1.0673,-1.8517,-1.4108;2.8961,-2.5739,-.3107;-1.2203,.7594,-.5411;-.7046,-1.0362,.7236;-2.4674,-.0043,-.343;-3.5488,.8481,.379;-2.0646,-1.2008,.543;-2.9435,-.5566,-1.6964;-3.0609,1.3297,1.7534;-4.0127,2.037,-.4717;-.2851,.1219,.0532;1.1245,.5676,.1327;2.2231,-.2873,-.0779;1.3525,1.8935,.5073;2.6428,2.3945,.6939;3.5144,.2013,.1418;3.7219,1.5212,.5204;2.1162,-1.6894,-.5816;2.8624,3.8409,1.0571;.8521,-3.186,-1.9108;-4.394,.168,.5371;-2.1807,-1.2107,-2.1255;-3.862,-1.132,-1.5612;-3.1188,.2582,-2.3983;-2.7761,.4969,2.4016;-2.1992,1.9947,1.6464;-3.8526,1.8855,2.2621;-4.4937,1.7205,-1.3993;-3.166,2.6789,-.7277;-4.7392,2.634,.0864;-.1259,-1.6546,1.272;.4925,2.534,.6643;4.3515,-.4701,-.0053;4.7337,1.8792,.6782;2.0253,4.24,1.6339;3.7761,3.9718,1.641;2.9586,4.451,.1525;.6745,-3.8764,-1.0844;1.7191,-3.5224,-2.4808;-.0268,-3.117,-2.5477; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization CONF18 gas EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7532,-2.0934,.9838;1.0673,-1.8517,-1.4108;2.8961,-2.5739,-.3107;-1.2203,.7594,-.5411;-.7046,-1.0362,.7236;-2.4674,-.0043,-.343;-3.5488,.8481,.379;-2.0646,-1.2008,.543;-2.9435,-.5566,-1.6964;-3.0609,1.3297,1.7534;-4.0127,2.037,-.4717;-.2851,.1219,.0532;1.1245,.5676,.1327;2.2231,-.2873,-.0779;1.3525,1.8935,.5073;2.6428,2.3945,.6939;3.5144,.2013,.1418;3.7219,1.5212,.5204;2.1162,-1.6894,-.5816;2.8624,3.8409,1.0571;.8521,-3.186,-1.9108;-4.394,.168,.5371;-2.1807,-1.2107,-2.1255;-3.862,-1.132,-1.5612;-3.1188,.2582,-2.3983;-2.7761,.4969,2.4016;-2.1992,1.9947,1.6464;-3.8526,1.8855,2.2621;-4.4937,1.7205,-1.3993;-3.166,2.6789,-.7277;-4.7392,2.634,.0864;-.1259,-1.6546,1.272;.4925,2.534,.6643;4.3515,-.4701,-.0053;4.7337,1.8792,.6782;2.0253,4.24,1.6339;3.7761,3.9718,1.641;2.9586,4.451,.1525;.6745,-3.8764,-1.0844;1.7191,-3.5224,-2.4808;-.0268,-3.117,-2.5477; Optimization CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2105 1.3469 1.4411 1.2099 1.4757 1.2783 1.3818 1.4024 1.0089 1.5548 1.5423 1.5374 1.5359 1.5338 1.0963 1.0927 1.0923 1.0896 1.0931 1.0936 1.0929 1.0917 1.0929 1.0935 1.4805 1.408 1.3965 1.398 1.4937 1.3966 1.0837 1.3991 1.5074 1.3887 1.0831 1.0848 1.0921 1.0922 1.0953 1.0914 1.0908 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 116.1971 107.3217 109.2838 124.2323 126.4732 111.497 104.9457 109.2361 109.8895 112.974 107.9312 111.4969 112.194 105.2556 110.4483 108.087 109.127 126.8777 129.2512 103.8696 110.1554 109.9196 110.3803 108.6793 107.8814 109.7818 111.9946 110.6985 110.2336 108.4208 107.4668 107.8786 112.3229 110.5414 109.9398 108.2195 107.4042 108.2759 114.5373 124.8418 120.5132 123.5099 117.1111 119.2884 119.0148 124.3742 116.562 121.8199 118.061 120.1154 118.172 120.7281 121.0964 120.8671 118.4186 120.7076 120.7856 119.691 119.5227 123.488 112.1125 124.3718 111.481 111.449 110.3811 108.3671 107.4593 107.532 110.3205 110.3732 105.3722 109.2642 110.6168 110.8506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 35 4.0454 -177.797 60.3254 -60.5264 179.7465 120.9861 2.0668 -113.4415 -1.9088 -178.1349 -179.9261 0.4958 -1.0552 179.3668 0.9062 177.3113 -177.933 -1.5279 -59.0732 65.4129 -176.0273 56.8559 -178.6581 -60.0982 177.4522 -58.0617 60.4981 178.9286 -1.5073 58.9341 -121.5017 -64.6619 114.9022 59.7584 179.4864 -59.2724 -175.5269 -55.7989 65.4423 -53.8207 65.9073 -172.8515 -57.718 63.4084 -177.3142 176.8218 -62.0518 57.2256 57.5041 178.6305 -62.0921 62.8839 -58.0995 -177.5834 -172.0512 66.9654 -52.5185 -53.3651 -174.3485 66.1676 -135.5795 47.9132 48.4057 -128.1016 -174.1092 8.5302 2.3261 -175.0345 175.9649 -3.331 -0.6962 -179.9921 -2.0637 178.8744 175.5009 -3.561 31.0659 -150.7958 -146.3536 31.7847 -1.2233 178.1047 178.0584 -2.6136 1.5124 -178.8001 -177.813 1.8745 29.8715 151.0987 -89.4797 -150.8204 -29.5932 89.8285 0.1245 -179.5635 179.1649 -0.5231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00147 0.00170 0.00225 0.00254 0.00297 0.00373 0.00546 0.00593 0.00744 0.01585 0.01681 0.01778 0.01884 0.02010 0.02042 0.02188 0.02245 0.02432 0.02490 0.02679 0.02912 0.03629 0.03712 0.04257 0.04360 0.04443 0.04568 0.04586 0.04603 0.04619 0.04780 0.04874 0.05600 0.05868 0.06432 0.06991 0.08253 0.08385 0.08410 0.09726 0.11350 0.11625 0.11917 0.12018 0.12165 0.12170 0.12354 0.12671 0.12701 0.13899 0.14149 0.14502 0.14507 0.14763 0.15104 0.15258 0.15505 0.16496 0.18052 0.18090 0.18198 0.18548 0.18646 0.18685 0.19291 0.19514 0.19666 0.19904 0.20537 0.20666 0.21788 0.23398 0.23936 0.24093 0.25991 0.26611 0.26640 0.28699 0.29149 0.30918 0.31218 0.32481 0.32916 0.32939 0.33102 0.33161 0.33252 0.33362 0.33452 0.33484 0.33572 0.33585 0.33710 0.33933 0.34167 0.34258 0.34329 0.34352 0.34772 0.34882 0.35471 0.35847 0.35988 0.36140 0.37045 0.39188 0.42175 0.44274 0.45022 0.46166 0.46983 0.49713 0.51043 0.62160 0.83292 0.84481 Angle between quadratic step and forces= 83.86 degrees. 1 2 3 0.00345908 0.00001465 0.00000000 0.00001392 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.28755 2.54520 2.72323 2.28636 2.78869 2.41560 2.61127 2.65008 1.90662 2.93808 2.91451 2.90528 2.90244 2.89841 2.07171 2.06482 2.06418 2.05902 2.06563 2.06666 2.06537 2.06308 2.06525 2.06647 2.79776 2.66064 2.63907 2.64186 2.82267 2.63928 2.04797 2.64386 2.84863 2.62427 2.04684 2.04996 2.06368 2.06404 2.06980 2.06237 2.06124 2.05524 2.02802 1.87312 1.90736 2.16826 2.20737 1.94599 1.83165 1.90653 1.91793 1.97177 1.88376 1.94599 1.95815 1.83706 1.92769 1.88647 1.90463 2.21443 2.25586 1.81287 1.92257 1.91846 1.92650 1.89681 1.88289 1.91605 1.95467 1.93205 1.92394 1.89230 1.87565 1.88284 1.96040 1.92931 1.91881 1.88879 1.87456 1.88977 1.99905 2.17890 2.10335 2.15565 2.04397 2.08197 2.07720 2.17074 2.03439 2.12616 2.06055 2.09641 2.06249 2.10710 2.11353 2.10953 2.06679 2.10674 2.10811 2.08900 2.08606 2.15527 1.95673 2.17070 1.94571 1.94515 1.92651 1.89136 1.87552 1.87679 1.92546 1.92638 1.83909 1.90702 1.93063 1.93471 0.07061 -3.10314 1.05288 -1.05639 3.13717 2.11161 0.03607 -1.97993 -0.03331 -3.10904 -3.14030 0.00865 -0.01842 3.13054 0.01582 3.09467 -3.10552 -0.02667 -1.03102 1.14167 -3.07226 0.99232 -3.11817 -1.04891 3.09712 -1.01337 1.05589 3.12289 -0.02631 1.02859 -2.12061 -1.12856 2.00542 1.04298 3.13263 -1.03450 -3.06352 -0.97387 1.14218 -0.93935 1.15030 -3.01683 -1.00737 1.10669 -3.09472 3.08612 -1.08301 0.99878 1.00364 3.11769 -1.08371 1.09753 -1.01403 -3.09942 -3.00286 1.16877 -0.91662 -0.93140 -3.04296 1.15484 -2.36631 0.83624 0.84484 -2.23579 -3.03878 0.14888 0.04060 -3.05493 3.07117 -0.05814 -0.01215 -3.14146 -0.03602 3.12195 3.06307 -0.06215 0.54220 -2.63188 -2.55435 0.55475 -0.02135 3.10851 3.10771 -0.04562 0.02640 -3.12065 -3.10342 0.03272 0.52136 2.63717 -1.56172 -2.63231 -0.51650 1.56780 0.00217 -3.13397 3.12702 -0.00913 -0.00003 -0.00001 -0.00007 0.00007 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -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 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8086,-1.5646,1.6117;.9889,-2.2978,-.7185;2.792,-2.7279,.5622;-1.1507,.5708,-.7347;-.7119,-.7541,1.0378;-2.4327,-.0236,-.3095;-3.46,1.0696,.099;-2.0808,-.8959,.9128;-2.9535,-.9517,-1.419;-2.9308,1.9368,1.251;-3.8729,1.949,-1.0878;-.2421,.107,.0356;1.1893,.4801,-.0246;2.24,-.4539,.0526;1.4897,1.8424,-.0902;2.8062,2.3081,-.067;3.5573,.0105,.1111;3.837,1.3695,.0511;2.0551,-1.9358,.0206;3.1042,3.7813,-.1818;.6994,-3.7086,-.769;-4.3369,.5205,.4615;-2.2307,-1.7475,-1.6144;-3.8985,-1.4052,-1.1118;-3.0956,-.3943,-2.3444;-2.6809,1.3396,2.1317;-2.0376,2.487,.9418;-3.6865,2.6664,1.5529;-4.3811,1.3799,-1.8686;-2.9977,2.4308,-1.5309;-4.5608,2.7299,-.7518;-.1589,-1.1956,1.7569;.6657,2.5439,-.1489;4.357,-.7158,.189;4.8676,1.7054,.0913;2.296,4.3865,.2344;4.0307,4.0428,.3341;3.2202,4.0662,-1.233;.497,-4.0901,.2333;1.5408,-4.2538,-1.1985;-.1827,-3.7995,-1.3986; 0.4111514 0.2485493 0.1748161 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.19D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 6.58D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.270446169423 -957.270446169549 -0.000000000126 -957.270446170 2 9.532666449707e+02 -5.701013563750e+03 2.055319258297e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323881972 LenY= 11323517760 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12681 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.44% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.87D-14 1.00D-09 XBig12= 2.39D+02 7.90D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.87D-14 1.00D-09 XBig12= 6.33D+01 1.39D+00. 123 vectors produced by pass 2 Test12= 3.87D-14 1.00D-09 XBig12= 5.87D-01 9.52D-02. 123 vectors produced by pass 3 Test12= 3.87D-14 1.00D-09 XBig12= 2.42D-03 5.84D-03. 123 vectors produced by pass 4 Test12= 3.87D-14 1.00D-09 XBig12= 5.92D-06 2.55D-04. 104 vectors produced by pass 5 Test12= 3.87D-14 1.00D-09 XBig12= 1.04D-08 6.74D-06. 37 vectors produced by pass 6 Test12= 3.87D-14 1.00D-09 XBig12= 1.39D-11 4.63D-07. 3 vectors produced by pass 7 Test12= 3.87D-14 1.00D-09 XBig12= 1.79D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 759 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.334 11.644 235.288 9.528 -6.735 152.954 356.619 8.203 342.629 17.630 -25.796 245.937 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36116.300S Mon Sep 9 10:45:24 2024 -19.18390 -19.12606 -19.11014 -14.36572 -14.30480 -10.31903 -10.28411 -10.26670 -10.23671 -10.22003 -10.21872 -10.21373 -10.21105 -10.20119 -10.19739 -10.19677 -10.18614 -10.18386 -10.16972 -10.15937 -10.15698 -1.12581 -1.06476 -1.03749 -1.00476 -0.89374 -0.89113 -0.82253 -0.81034 -0.78419 -0.75530 -0.74747 -0.71200 -0.69601 -0.68084 -0.64397 -0.63189 -0.61726 -0.60587 -0.58884 -0.56304 -0.55210 -0.51748 -0.51167 -0.49964 -0.49357 -0.48132 -0.47886 -0.47331 -0.45457 -0.45289 -0.44422 -0.44075 -0.43758 -0.43398 -0.42145 -0.41551 -0.40692 -0.39660 -0.39216 -0.38896 -0.38390 -0.38203 -0.37925 -0.37453 -0.36901 -0.35215 -0.34391 -0.34035 -0.33578 -0.32362 -0.31093 -0.30172 -0.28259 -0.27264 -0.25861 -0.25480 -0.07213 -0.04737 -0.01406 -0.00662 0.00085 0.00707 0.00984 0.01530 0.01725 0.02583 0.02725 0.02986 0.03534 0.03844 0.04324 0.04473 0.04886 0.05276 0.05799 0.06337 0.06518 0.06717 0.07337 0.07643 0.07993 0.08347 0.08846 0.09101 0.09441 0.09637 0.09752 0.10281 0.10304 0.11228 0.11634 0.11884 0.12474 0.12685 0.12851 0.13421 0.13532 0.14025 0.14251 0.14583 0.14911 0.15375 0.15707 0.15927 0.16067 0.16328 0.16555 0.17015 0.17470 0.18063 0.18450 0.18662 0.18960 0.19359 0.19525 0.19670 0.19886 0.20564 0.20673 0.21043 0.21185 0.21374 0.21672 0.21903 0.22397 0.22686 0.23036 0.23521 0.23542 0.24046 0.24255 0.24475 0.24921 0.25109 0.25565 0.25593 0.25761 0.26273 0.26596 0.27043 0.27230 0.27407 0.27642 0.27760 0.28153 0.28619 0.29014 0.29265 0.29474 0.30034 0.30889 0.31207 0.31581 0.32010 0.32236 0.32449 0.32913 0.33378 0.33578 0.34053 0.34660 0.34768 0.35536 0.35714 0.36296 0.36718 0.37033 0.37338 0.38132 0.38562 0.39545 0.40105 0.40547 0.41218 0.41720 0.42277 0.42912 0.43462 0.43811 0.44463 0.45323 0.46159 0.47030 0.47990 0.48135 0.49127 0.49801 0.50177 0.50908 0.51448 0.52411 0.52538 0.53510 0.54159 0.54583 0.54985 0.55182 0.56409 0.56928 0.57253 0.58349 0.59261 0.59656 0.60964 0.61230 0.61676 0.61976 0.63045 0.63681 0.64061 0.64490 0.64896 0.65144 0.65795 0.66159 0.66767 0.67061 0.67809 0.68176 0.68337 0.68843 0.69831 0.70089 0.70595 0.71003 0.71186 0.71411 0.71642 0.72281 0.73104 0.73660 0.74010 0.74314 0.75144 0.75661 0.76571 0.77316 0.77680 0.78639 0.79023 0.79991 0.82088 0.82833 0.83370 0.84136 0.84712 0.85535 0.86463 0.86638 0.87537 0.87891 0.89553 0.91778 0.92310 0.93696 0.94099 0.95272 0.96434 0.97063 0.97295 0.98241 0.99432 1.00708 1.00921 1.01394 1.02532 1.03501 1.04130 1.04950 1.06322 1.07477 1.07956 1.08608 1.08727 1.10895 1.11972 1.12870 1.14344 1.16170 1.16923 1.17562 1.18974 1.19346 1.19885 1.21638 1.22071 1.22738 1.24772 1.26357 1.27201 1.28181 1.28761 1.30178 1.31350 1.32646 1.33646 1.34907 1.35347 1.36307 1.37476 1.38103 1.39159 1.40462 1.43222 1.44293 1.45251 1.45805 1.46669 1.47731 1.48122 1.48536 1.49852 1.50378 1.51224 1.51658 1.52084 1.53374 1.53910 1.54737 1.55023 1.55535 1.56400 1.56911 1.57305 1.57958 1.58564 1.58721 1.59721 1.60102 1.61246 1.62225 1.62618 1.64449 1.64988 1.65721 1.66098 1.66508 1.67694 1.69054 1.69206 1.69802 1.70301 1.71120 1.71932 1.73063 1.74893 1.75048 1.75560 1.76374 1.77181 1.78256 1.79155 1.79943 1.81345 1.81939 1.82477 1.83093 1.83493 1.83984 1.86625 1.86851 1.87753 1.88770 1.89460 1.91390 1.92588 1.92868 1.94372 1.96411 1.97129 1.97621 1.98203 1.98592 2.01157 2.01740 2.01954 2.03693 2.05496 2.05893 2.07176 2.07870 2.08658 2.09823 2.12047 2.12969 2.13854 2.15975 2.16929 2.17980 2.19444 2.21386 2.21756 2.22239 2.24681 2.26864 2.29185 2.30485 2.31000 2.32812 2.33974 2.36676 2.36746 2.38183 2.39604 2.40882 2.41380 2.42887 2.43098 2.43369 2.45459 2.48194 2.50160 2.50934 2.51445 2.52139 2.52667 2.53018 2.54033 2.54207 2.55620 2.56543 2.57431 2.58688 2.58774 2.59380 2.59635 2.61393 2.62391 2.62772 2.63961 2.64857 2.65406 2.66352 2.67916 2.69626 2.70716 2.70842 2.71849 2.72371 2.72521 2.74446 2.75537 2.76908 2.78696 2.80845 2.81325 2.81667 2.82759 2.83641 2.83919 2.85129 2.86022 2.87594 2.88418 2.89185 2.89534 2.90426 2.91007 2.91663 2.93682 2.94802 2.95457 2.96603 2.99627 3.01188 3.01299 3.02365 3.04391 3.05264 3.06917 3.08895 3.10178 3.11806 3.14350 3.16206 3.17757 3.20281 3.20922 3.23460 3.24227 3.24826 3.29911 3.34870 3.36272 3.36739 3.39721 3.39890 3.42933 3.49796 3.52220 3.54390 3.56495 3.58908 3.60564 3.64903 3.66241 3.68298 3.74842 3.77291 3.78532 3.79015 3.79789 3.81045 3.81364 3.81734 3.82289 3.85149 3.85603 3.86031 3.97611 3.98716 4.03397 4.04202 4.06092 4.10219 4.12428 4.16840 4.19903 4.24174 4.29394 4.31548 4.34616 4.36609 4.58132 4.79685 4.84036 4.89240 5.06686 5.09383 5.13857 5.18552 5.22047 5.29541 5.41246 5.62808 5.81394 5.85862 23.58041 23.79490 23.84145 23.84594 23.90012 23.90993 23.91840 23.93169 23.94245 23.96062 23.97581 23.98942 24.00990 24.04213 24.08161 24.15942 35.57817 35.73831 49.89271 50.01180 50.06561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.334316 0.010422 -0.239892 0.139125 -0.069810 0.629023 -0.103164 -0.174209 -0.291166 -0.430536 -0.628684 -0.569009 0.580552 0.234047 -0.086426 -0.077633 -0.109495 -0.709684 -0.355699 -0.454511 -0.148362 0.164241 0.142481 0.167864 0.160933 0.143712 0.139152 0.143624 0.138711 0.162376 0.138913 0.300103 0.145511 0.148608 0.129482 0.150002 0.145931 0.179951 0.165222 0.166243 0.156368 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.334316 0.010422 -0.239892 0.139125 0.230293 0.629023 0.061076 -0.174209 0.180111 -0.004048 -0.188684 -0.569009 0.580552 0.234047 0.059085 -0.077633 0.039113 -0.580202 -0.355699 0.021374 0.339471 -0.00000 7.88859215e-01 9.08866669e-01 -5.24374965e-01 2.53333686e+02 1.16436541e+01 2.35287711e+02 9.52798319e+00 -6.73508942e+00 1.52954338e+02 -5.7503 -0.9848 0.0006 0.0007 0.0007 2.8553 20.2779 31.4000 40.7331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2413 31.3850 40.7327 46.9356 65.9609 71.3547 83.6056 95.9263 117.5435 132.1925 162.4459 188.6440 199.8054 213.7833 226.0631 227.0074 241.9064 248.9954 284.0389 304.4804 313.2929 325.8319 348.0692 355.8934 383.8857 388.0618 427.7499 447.8963 497.1452 519.3491 536.1782 580.9663 601.0736 612.9624 654.9610 683.4993 709.6727 730.3690 750.0541 770.3428 799.6622 818.0501 845.9294 857.0540 870.6558 919.3473 929.9562 944.5676 952.5098 972.4100 976.0852 977.5301 994.2872 1023.8190 1060.2095 1065.4576 1074.9547 1101.0864 1124.6266 1141.8607 1164.4604 1171.6112 1174.8751 1197.0457 1210.3043 1214.6467 1225.2301 1265.5082 1272.0351 1294.2786 1314.7429 1331.3368 1351.5637 1360.2132 1401.0535 1407.6520 1408.7192 1416.4176 1423.4967 1451.6859 1470.1361 1481.9057 1485.4912 1492.1168 1492.5652 1493.7868 1495.0981 1495.2370 1506.2305 1510.5082 1521.9828 1523.4895 1599.8780 1645.6070 1680.5158 1764.1318 1805.1054 3022.8680 3023.0936 3024.8005 3030.4455 3038.0320 3046.6152 3079.7647 3087.5793 3092.6379 3092.8519 3102.6693 3105.8824 3106.1252 3121.3182 3130.7987 3156.9153 3165.7459 3182.1417 3195.4884 3631.2254 4.7069 4.7691 1.0222 3.8461 2.7247 3.4459 4.1708 4.2864 2.3769 1.4608 4.6540 3.8043 4.0913 1.6518 1.4352 1.8996 1.3612 2.3432 3.6089 2.7623 4.4811 3.2257 3.4705 3.4491 4.4322 2.9861 2.9365 2.7293 1.5740 3.2079 2.9979 4.0520 4.2751 4.8133 4.2212 7.4045 5.0340 4.7985 5.6520 6.5323 3.4272 5.2138 4.0855 1.6959 2.6718 1.4974 2.3626 1.1997 2.2326 1.5028 3.4782 4.1819 1.4222 1.4581 1.5701 1.7685 2.7027 2.6263 2.9299 2.7845 2.0334 1.2881 1.9928 2.0165 1.8326 2.0715 2.7654 5.0677 2.0367 4.1584 1.7119 6.4165 1.4067 1.3378 1.2535 1.2280 2.2685 1.2358 1.2134 2.8595 1.1980 1.0441 1.0541 1.0456 1.0580 1.1281 1.0520 1.1252 1.0441 1.0558 1.1397 2.3365 6.0444 5.8459 10.7139 11.6419 10.9898 1.0772 1.0399 1.0404 1.0356 1.0354 1.0297 1.0955 1.1016 1.1015 1.1013 1.1025 1.1016 1.1029 1.1071 1.1017 1.1067 1.0895 1.0910 1.0935 1.0803 0.0011 0.0028 0.0010 0.0050 0.0070 0.0103 0.0172 0.0232 0.0193 0.0150 0.0724 0.0798 0.0962 0.0445 0.0432 0.0577 0.0469 0.0856 0.1715 0.1509 0.2591 0.2018 0.2477 0.2574 0.3848 0.2649 0.3166 0.3226 0.2292 0.5098 0.5078 0.8058 0.9100 1.0655 1.0669 2.0381 1.4938 1.5081 1.8734 2.2840 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 288.14739 0.99996 0.00241 0.00812 -0.00251 0.99992 0.01235 -0.00809 -0.01237 0.99989 asymmetric 1 0.01973 0.01193 0.00839 0.41115 0.24855 0.17482 885523.8 29.12 45.16 58.61 67.53 94.90 102.66 120.29 138.02 169.12 190.20 233.72 271.42 287.48 307.59 325.25 326.61 348.05 358.25 408.67 438.08 450.76 468.80 500.79 512.05 552.33 558.33 615.44 644.42 715.28 747.23 771.44 835.88 864.81 881.92 942.34 983.40 1021.06 1050.84 1079.16 1108.35 1150.54 1176.99 1217.10 1233.11 1252.68 1322.74 1338.00 1359.02 1370.45 1399.08 1404.37 1406.45 1430.56 1473.05 1525.40 1532.96 1546.62 1584.22 1618.09 1642.88 1675.40 1685.69 1690.38 1722.28 1741.36 1747.61 1762.83 1820.78 1830.17 1862.18 1891.62 1915.50 1944.60 1957.04 2015.80 2025.30 2026.83 2037.91 2048.09 2088.65 2115.20 2132.13 2137.29 2146.82 2147.47 2149.23 2151.11 2151.31 2167.13 2173.28 2189.79 2191.96 2301.87 2367.66 2417.89 2538.19 2597.14 4349.23 4349.56 4352.01 4360.14 4371.05 4383.40 4431.09 4442.34 4449.62 4449.92 4464.05 4468.67 4469.02 4490.88 4504.52 4542.10 4554.80 4578.39 4597.60 5224.52 0.337278 0.358893 0.359837 0.285209 -956.933168 -956.911553 -956.910609 -956.985237 225.209 79.829 157.068 0.000 0.000 0.000 0.889 2.981 42.873 0.889 2.981 34.153 223.431 73.868 80.042 1 0.593 1.986 6.610 2 0.594 1.983 5.740 3 0.594 1.981 5.223 4 0.595 1.979 4.942 5 0.597 1.971 4.270 6 0.598 1.968 4.116 7 0.601 1.960 3.804 8 0.603 1.952 3.535 9 0.608 1.935 3.140 10 0.612 1.921 2.914 11 0.623 1.888 2.521 12 0.633 1.855 2.241 13 0.638 1.840 2.135 14 0.644 1.820 2.011 15 0.650 1.801 1.910 16 0.651 1.800 1.902 17 0.658 1.776 1.789 18 0.662 1.764 1.738 19 0.682 1.703 1.509 20 0.695 1.665 1.392 21 0.701 1.648 1.345 22 0.710 1.624 1.281 23 0.726 1.579 1.175 24 0.731 1.563 1.140 25 0.753 1.505 1.024 26 0.756 1.496 1.008 27 0.789 1.410 0.866 28 0.807 1.366 0.802 29 0.853 1.256 0.665 30 0.874 1.207 0.611 31 0.891 1.170 0.574 32 0.938 1.072 0.484 33 0.959 1.030 0.448 34 0.972 1.004 0.428 0.891472e+24 23.950108 55.147161 0.714104e+09 8.853762 20.386539 0.100000e+01 0.000000 0.000000 0.192254e+09 8.283876 19.074329 0.649337e+07 6.812470 15.686292 Optimization CONF18 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0051 2.3101 -1.3328 3.3367 -126.5533 -118.3221 -131.2729 5.8668 3.5828 8.5985 -1.1706 7.0606 -5.8901 5.8668 3.5828 8.5985 35.5265 -20.2215 1.4375 10.3980 58.9329 -32.5825 5.4573 -10.0568 -23.9517 -8.6092 -4986.1091 -2785.9540 -660.1463 66.2320 35.3706 81.6048 71.6284 10.2011 3.0119 -1402.4420 -1035.3735 -613.0400 84.3168 -26.8807 -26.4116 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -957.2704462 4.907E-9 2.602E-5 0.3372782 0.3588928 -956.9115533 -956.9106092 -956.9852371 -1.2908826,0.7449207,0.5459619,3.1001618,3.4770999,8.2324284 C01 [X(C16H20N2O3)] 0.7376559 1.067635 -0.1983077 -0.8767052 -0.4032073 0.1786999 -0.5454987 -1.0110593 0.3181366 0.2735949 0.3382584 -0.5159183 -0.8916139 -0.3660192 -0.5062087 -0.1197533 -0.9529163 -0.3834378 -0.4328995 -0.5434633 -0.7886947 -0.7643159 0.2778156 -0.1907233 0.4342163 -1.0864926 0.0141777 -0.1672505 -0.1144105 -0.487427 -0.9012298 0.0646822 -0.1111245 0.006375 -0.54115 0.09188 -0.1238697 0.0810692 -0.4827907 -1.3024931 -0.5891602 0.2259651 -0.0729585 -0.6455394 0.2318857 -0.1423957 0.1135529 -0.3406456 0.3199913 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7532,-2.0934,.9838;1.0673,-1.8517,-1.4108;2.8961,-2.5739,-.3107;-1.2203,.7594,-.5411;-.7046,-1.0362,.7236;-2.4674,-.0043,-.343;-3.5488,.8481,.379;-2.0646,-1.2008,.543;-2.9435,-.5566,-1.6964;-3.0609,1.3297,1.7534;-4.0127,2.037,-.4717;-.2851,.1219,.0532;1.1245,.5676,.1327;2.2231,-.2873,-.0779;1.3525,1.8935,.5073;2.6428,2.3945,.6939;3.5144,.2013,.1418;3.7219,1.5212,.5204;2.1162,-1.6894,-.5816;2.8624,3.8409,1.0571;.8521,-3.186,-1.9108;-4.394,.168,.5371;-2.1807,-1.2107,-2.1255;-3.862,-1.132,-1.5612;-3.1188,.2582,-2.3983;-2.7761,.4969,2.4016;-2.1992,1.9947,1.6464;-3.8526,1.8855,2.2621;-4.4937,1.7205,-1.3993;-3.166,2.6789,-.7277;-4.7392,2.634,.0864;-.1259,-1.6546,1.272;.4925,2.534,.6643;4.3515,-.4701,-.0053;4.7337,1.8792,.6782;2.0253,4.24,1.6339;3.7761,3.9718,1.641;2.9586,4.451,.1525;.6745,-3.8764,-1.0844;1.7191,-3.5224,-2.4808;-.0268,-3.117,-2.5477; Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7532,-2.0934,.9838;1.0673,-1.8517,-1.4108;2.8961,-2.5739,-.3107;-1.2203,.7594,-.5411;-.7046,-1.0362,.7236;-2.4674,-.0043,-.343;-3.5488,.8481,.379;-2.0646,-1.2008,.543;-2.9435,-.5566,-1.6964;-3.0609,1.3297,1.7534;-4.0127,2.037,-.4717;-.2851,.1219,.0532;1.1245,.5676,.1327;2.2231,-.2873,-.0779;1.3525,1.8935,.5073;2.6428,2.3945,.6939;3.5144,.2013,.1418;3.7219,1.5212,.5204;2.1162,-1.6894,-.5816;2.8624,3.8409,1.0571;.8521,-3.186,-1.9108;-4.394,.168,.5371;-2.1807,-1.2107,-2.1255;-3.862,-1.132,-1.5612;-3.1188,.2582,-2.3983;-2.7761,.4969,2.4016;-2.1992,1.9947,1.6464;-3.8526,1.8855,2.2621;-4.4937,1.7205,-1.3993;-3.166,2.6789,-.7277;-4.7392,2.634,.0864;-.1259,-1.6546,1.272;.4925,2.534,.6643;4.3515,-.4701,-.0053;4.7337,1.8792,.6782;2.0253,4.24,1.6339;3.7761,3.9718,1.641;2.9586,4.451,.1525;.6745,-3.8764,-1.0844;1.7191,-3.5224,-2.4808;-.0268,-3.117,-2.5477; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 916 603 77 77 1735.2026501914 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454358782 0.000000 4.515411 0.000000 5.815626 2.253024 0.000000 3.579649 3.578727 5.301719 0.000000 2.320009 2.891458 4.049619 2.255993 0.000000 2.491300 4.128824 5.947322 1.475714 2.304313 0.000000 3.106651 5.639229 7.329567 2.505316 3.429120 1.554768 0.000000 1.210519 3.748314 5.217563 2.393818 1.381827 1.542293 2.535259 0.000000 3.095428 4.224424 6.331734 2.456886 3.331607 1.537406 2.578150 2.490443 0.000000 3.522062 6.097152 7.415119 2.996265 3.494254 2.554695 1.535906 2.976743 3.933582 0.000000 4.556887 6.466065 8.307658 3.071583 4.670840 2.563460 1.533770 3.912500 3.060957 2.521401 0.000000 3.444608 2.804878 4.185666 1.278281 1.402360 2.221490 3.359352 2.270678 3.253993 3.471932 4.223477 0.000000 4.779351 2.870315 3.633794 2.447107 2.503369 3.668031 4.688158 3.669583 4.599760 4.552405 5.377209 1.480509 0.000000 5.399371 2.357907 2.394888 3.628621 3.126445 4.706473 5.900259 4.427698 5.420898 5.821406 6.666519 2.544769 1.407952 0.000000 5.742801 4.217478 4.796813 3.000738 3.586276 4.349249 5.013218 4.610050 5.414358 4.620420 5.455672 2.454930 1.396533 2.420008 0.000000 7.024424 4.994190 5.075240 4.372841 4.793243 5.739581 6.389565 5.925233 6.754941 5.898125 6.766221 3.761364 2.440839 2.822033 1.396647 0.000000 6.727406 3.551538 2.878982 4.816100 4.435059 6.004899 7.096749 5.766479 6.757080 6.863298 7.771951 3.801392 2.417890 1.398012 2.769676 2.423784 0.000000 7.430209 4.706653 4.259349 5.111970 5.116193 6.432715 7.303222 6.394826 7.325266 6.896629 7.815031 4.269988 2.794008 2.423844 2.398555 1.399068 1.388702 0.000000 5.130787 1.346861 1.209889 4.138897 3.176047 4.889358 6.281265 4.356916 5.303491 6.431912 7.173667 3.074126 2.566745 1.493690 3.821854 4.310766 2.460303 3.755094 0.000000 8.170523 6.459010 6.559103 5.358914 6.051501 6.719533 7.107789 7.068144 7.786433 6.471172 7.270364 4.974531 3.819615 4.328895 2.524774 1.507429 3.809201 2.531450 5.816116 0.000000 4.750838 1.441073 2.666999 4.662296 3.739685 4.858005 6.394136 4.297577 4.622391 7.009210 7.281233 4.011554 4.282489 3.693447 5.647936 6.413494 4.772279 6.025279 2.367363 7.888441 0.000000 2.829475 6.140001 7.834710 3.403668 3.885471 2.125127 1.096299 2.701803 2.759968 2.146252 2.157831 4.137563 5.547697 6.661235 6.000076 7.382323 7.918384 8.228027 6.861826 8.149641 6.690517 0.000000 3.282491 3.386943 5.561088 2.704499 3.213593 2.171443 3.518950 2.671024 1.092657 4.719573 4.079040 3.180529 4.380181 4.943578 5.389961 6.649261 6.290363 7.021759 4.590894 7.815431 3.625707 3.726789 0.000000 2.937785 4.983886 7.022467 3.405480 3.898617 2.168196 2.789869 2.768190 1.092317 4.205779 3.354451 4.119817 5.533824 6.320029 6.373719 7.735290 7.686995 8.299955 6.083560 8.763791 5.154025 2.525024 1.775263 0.000000 4.135480 4.790682 6.968348 2.702757 4.153349 2.171992 2.871592 3.448304 1.089587 4.288082 2.770268 3.749388 4.950417 5.849600 5.577577 6.879038 7.103147 7.543830 5.873595 7.781396 5.279060 3.201622 1.764146 1.784925 0.000000 2.953092 5.901021 6.997153 3.338984 3.075223 2.806989 2.193487 2.615897 4.234595 1.093085 3.486720 3.443934 4.513011 5.635146 4.752246 5.990084 6.690625 6.841963 6.133036 6.691976 6.732327 2.490493 4.874976 4.420026 4.818010 0.000000 4.178376 5.900141 7.117918 2.696191 3.503088 2.832917 2.177711 3.383305 4.270542 1.093631 2.788730 3.116035 3.921084 5.266692 3.731304 4.950998 6.174634 6.045883 6.095901 5.419974 6.985981 3.063431 4.950000 4.778093 4.496709 1.773798 0.000000 4.321452 7.187654 8.488249 4.006873 4.562129 3.503797 2.171328 3.959487 4.739228 1.092947 2.742738 4.551540 5.571547 6.863729 5.492906 6.701338 7.848877 7.780726 7.516208 7.096928 8.078820 2.493782 5.624338 4.870680 4.990551 1.762539 1.767616 0.000000 4.822315 6.609568 8.616074 3.517960 5.144314 2.863038 2.194619 4.266960 2.770681 3.485003 1.091735 4.730513 5.936343 7.133976 6.151732 7.467650 8.295393 8.439336 7.482510 8.040072 7.274176 2.483880 3.803907 2.926166 2.242032 4.346769 3.823121 3.720774 0.000000 5.086705 6.238082 8.032079 2.739545 4.686848 2.799181 2.173286 4.228392 3.384674 2.826155 1.092884 3.930310 4.858548 6.185706 4.749632 5.986972 7.177903 7.095189 6.856034 6.393544 7.207044 3.067928 4.248944 3.962615 2.941513 3.834789 2.653155 3.168565 1.769851 0.000000 5.205606 7.488589 9.250833 4.036201 5.491324 3.508023 2.166157 4.697610 4.072190 2.701303 1.093531 5.113785 6.217287 7.552159 6.150985 7.410834 8.604859 8.545060 8.132359 7.757800 8.314081 2.530512 5.120579 4.203227 3.800454 3.712336 3.048602 2.465812 1.761216 1.771937 0.000000 2.679262 2.942785 3.533091 3.211240 1.008942 3.288457 4.333242 2.120378 4.237455 4.213264 5.636947 2.160265 2.792805 3.034726 3.919090 4.939110 4.239524 5.045424 2.909319 6.259138 3.664949 4.698801 3.995286 4.717901 5.107549 3.595593 4.213786 5.234559 6.132289 5.658593 6.409386 0.000000 5.661318 4.885811 5.728759 2.745154 3.766026 4.027229 4.388200 4.527972 5.189542 3.906791 4.672743 2.607039 2.132770 3.392027 1.083739 2.154992 3.853130 3.387597 4.693235 2.734694 6.283258 5.430722 5.380750 6.111899 5.253615 4.225134 2.915651 4.674750 5.457394 3.917075 5.264514 4.277405 0.000000 7.354669 3.830186 2.576310 5.730944 5.139664 6.843135 8.018794 6.480861 7.489014 7.827902 8.744330 4.674670 3.392651 2.137503 3.852758 3.408031 1.083141 2.153580 2.610677 4.683096 4.822152 8.785579 6.907542 8.385819 7.878013 7.584933 7.191397 8.831623 9.218531 8.182387 9.606557 4.804372 4.936128 0.000000 8.481140 5.632582 4.917811 6.179819 6.170626 7.513034 8.351825 7.464715 8.397117 7.887544 8.823057 5.354201 3.878730 3.401274 3.385544 2.153523 2.142413 1.084792 4.601500 2.737452 6.886673 9.287832 8.075733 9.379200 8.588022 7.828017 7.001185 8.731149 9.459749 8.063571 9.521352 6.037910 4.291454 2.476413 0.000000 7.960482 6.877217 7.139191 5.232446 6.009867 6.488896 6.644603 6.893433 7.667277 5.861162 6.763457 4.979487 4.068312 4.844122 2.688426 2.161151 4.555728 3.392678 6.330438 1.092055 8.311805 7.680635 7.844339 8.586510 7.653407 6.136227 4.784186 6.362995 7.618798 5.913037 7.122710 6.285248 2.489926 5.502994 3.717751 0.000000 8.936010 7.110877 6.886941 6.328114 6.782224 7.663347 8.062602 7.878840 8.763480 7.330632 8.298975 5.816963 4.571108 4.848385 3.388012 2.160897 4.066106 2.695277 6.304393 1.092240 8.508808 9.079628 8.748104 9.728587 8.811741 7.455552 6.293998 7.933205 9.094102 7.448203 8.758878 6.857023 3.715280 4.772027 2.494575 1.771236 0.000000 8.726148 6.763487 7.040391 5.618876 6.622240 7.038188 7.441703 7.571507 7.957976 6.967012 7.403784 5.410423 4.294750 4.800573 3.040756 2.149888 4.285906 3.049887 6.241269 1.095290 8.186469 8.517820 7.978524 8.979335 7.811585 7.319817 5.904967 7.577871 8.087104 6.436308 7.909640 6.931478 3.165161 5.116874 3.168772 1.763514 1.764484 0.000000 4.382410 2.088081 2.688948 5.037430 3.638347 5.041246 6.503726 4.160514 4.948314 7.007795 7.570520 4.266262 4.629556 4.036382 6.023669 6.808810 5.118161 6.402754 2.667178 8.302369 1.091358 6.684019 4.042525 5.323438 5.762858 6.571476 7.084139 8.055615 7.624650 7.605780 8.547759 3.336096 6.647125 5.127125 7.260195 8.665349 8.868024 8.723054 0.000000 5.834956 2.088276 2.644614 5.544019 4.724808 5.871450 7.418252 5.371165 5.581350 8.019919 8.233849 4.870174 4.889986 4.061211 6.196380 6.777988 4.895557 6.201250 2.669111 8.248762 1.090762 7.752210 4.547387 6.140742 6.140486 7.758807 7.926245 9.098578 8.201069 8.086612 9.284482 4.579956 6.933716 4.730116 6.945799 8.790799 8.796791 8.487950 1.779414 0.000000 4.577352 2.022491 3.720514 4.525151 3.935812 4.528341 6.057359 4.168511 3.973341 6.890395 6.838110 4.161883 4.699555 4.378207 6.028292 6.928960 5.548329 6.706567 3.239704 8.351884 1.087585 6.275285 2.907113 4.429685 4.579821 6.716698 6.959805 7.924358 6.683835 6.838016 7.887884 4.091244 6.520759 5.713085 7.617763 8.707515 9.069625 8.571896 1.791589 1.793624 0.000000 C16H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8086,-1.5646,1.6117;.9889,-2.2978,-.7185;2.792,-2.7279,.5622;-1.1507,.5708,-.7347;-.7119,-.7541,1.0378;-2.4327,-.0236,-.3095;-3.46,1.0696,.099;-2.0808,-.8959,.9128;-2.9535,-.9517,-1.419;-2.9308,1.9368,1.251;-3.8729,1.949,-1.0878;-.2421,.107,.0356;1.1893,.4801,-.0246;2.24,-.4539,.0526;1.4897,1.8424,-.0902;2.8062,2.3081,-.067;3.5573,.0105,.1111;3.837,1.3695,.0511;2.0551,-1.9358,.0206;3.1042,3.7813,-.1818;.6994,-3.7086,-.769;-4.3369,.5205,.4615;-2.2307,-1.7475,-1.6144;-3.8985,-1.4052,-1.1118;-3.0956,-.3943,-2.3444;-2.6809,1.3396,2.1317;-2.0376,2.487,.9418;-3.6865,2.6664,1.5529;-4.3811,1.3799,-1.8686;-2.9977,2.4308,-1.5309;-4.5608,2.7299,-.7518;-.1589,-1.1956,1.7569;.6657,2.5439,-.1489;4.357,-.7158,.189;4.8676,1.7054,.0913;2.296,4.3865,.2344;4.0307,4.0428,.3341;3.2202,4.0662,-1.233;.497,-4.0901,.2333;1.5408,-4.2538,-1.1985;-.1827,-3.7995,-1.3986; 0.4111514 0.2485493 0.1748161 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.19D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 6.58D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.270446169484 -957.270446169 1 9.532666447040e+02 -5.701013558512e+03 2.055319253325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323881972 LenY= 11323517760 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT223.900S Mon Sep 9 10:45:53 2024 -19.18390 -19.12606 -19.11014 -14.36572 -14.30480 -10.31903 -10.28411 -10.26670 -10.23671 -10.22003 -10.21872 -10.21373 -10.21105 -10.20119 -10.19739 -10.19677 -10.18614 -10.18386 -10.16972 -10.15937 -10.15698 -1.12581 -1.06476 -1.03749 -1.00476 -0.89374 -0.89113 -0.82253 -0.81034 -0.78419 -0.75530 -0.74747 -0.71200 -0.69601 -0.68084 -0.64397 -0.63189 -0.61726 -0.60587 -0.58884 -0.56304 -0.55210 -0.51748 -0.51167 -0.49964 -0.49357 -0.48132 -0.47886 -0.47331 -0.45457 -0.45289 -0.44422 -0.44075 -0.43758 -0.43398 -0.42145 -0.41551 -0.40692 -0.39660 -0.39216 -0.38896 -0.38390 -0.38203 -0.37925 -0.37453 -0.36901 -0.35215 -0.34391 -0.34035 -0.33578 -0.32362 -0.31093 -0.30172 -0.28259 -0.27264 -0.25861 -0.25480 -0.07213 -0.04737 -0.01406 -0.00662 0.00085 0.00707 0.00984 0.01530 0.01725 0.02583 0.02725 0.02986 0.03534 0.03844 0.04324 0.04473 0.04886 0.05276 0.05799 0.06337 0.06518 0.06717 0.07337 0.07643 0.07993 0.08347 0.08846 0.09101 0.09441 0.09637 0.09752 0.10281 0.10304 0.11228 0.11634 0.11884 0.12474 0.12685 0.12851 0.13421 0.13532 0.14025 0.14251 0.14583 0.14911 0.15375 0.15707 0.15927 0.16067 0.16328 0.16555 0.17015 0.17470 0.18063 0.18450 0.18662 0.18960 0.19359 0.19525 0.19670 0.19886 0.20564 0.20673 0.21043 0.21185 0.21374 0.21672 0.21903 0.22397 0.22686 0.23036 0.23521 0.23542 0.24046 0.24255 0.24475 0.24921 0.25109 0.25565 0.25593 0.25761 0.26273 0.26596 0.27043 0.27230 0.27407 0.27642 0.27760 0.28153 0.28619 0.29014 0.29265 0.29474 0.30034 0.30889 0.31207 0.31581 0.32010 0.32236 0.32449 0.32913 0.33378 0.33578 0.34053 0.34660 0.34768 0.35536 0.35714 0.36296 0.36718 0.37033 0.37338 0.38132 0.38562 0.39545 0.40105 0.40547 0.41218 0.41720 0.42277 0.42912 0.43462 0.43811 0.44463 0.45323 0.46159 0.47030 0.47990 0.48135 0.49127 0.49801 0.50177 0.50908 0.51448 0.52411 0.52538 0.53510 0.54159 0.54583 0.54985 0.55182 0.56409 0.56928 0.57253 0.58349 0.59261 0.59656 0.60964 0.61230 0.61676 0.61976 0.63045 0.63681 0.64061 0.64490 0.64896 0.65144 0.65795 0.66159 0.66767 0.67061 0.67809 0.68176 0.68337 0.68843 0.69831 0.70089 0.70595 0.71003 0.71186 0.71411 0.71642 0.72281 0.73104 0.73660 0.74010 0.74314 0.75144 0.75661 0.76571 0.77316 0.77680 0.78639 0.79023 0.79991 0.82088 0.82833 0.83370 0.84136 0.84712 0.85535 0.86463 0.86638 0.87537 0.87891 0.89553 0.91778 0.92310 0.93696 0.94099 0.95272 0.96434 0.97063 0.97295 0.98241 0.99432 1.00708 1.00921 1.01394 1.02532 1.03501 1.04130 1.04950 1.06322 1.07477 1.07956 1.08608 1.08727 1.10895 1.11972 1.12870 1.14344 1.16170 1.16923 1.17562 1.18974 1.19346 1.19885 1.21638 1.22071 1.22738 1.24772 1.26357 1.27201 1.28181 1.28761 1.30178 1.31350 1.32646 1.33646 1.34907 1.35347 1.36307 1.37476 1.38103 1.39159 1.40462 1.43222 1.44293 1.45251 1.45805 1.46669 1.47731 1.48122 1.48536 1.49852 1.50378 1.51224 1.51658 1.52084 1.53374 1.53910 1.54737 1.55023 1.55535 1.56400 1.56911 1.57305 1.57958 1.58564 1.58721 1.59721 1.60102 1.61246 1.62225 1.62618 1.64449 1.64988 1.65721 1.66098 1.66508 1.67694 1.69054 1.69206 1.69802 1.70301 1.71120 1.71932 1.73063 1.74893 1.75048 1.75560 1.76374 1.77181 1.78256 1.79155 1.79943 1.81345 1.81939 1.82477 1.83093 1.83493 1.83984 1.86625 1.86851 1.87753 1.88770 1.89460 1.91390 1.92588 1.92868 1.94372 1.96411 1.97129 1.97621 1.98203 1.98592 2.01157 2.01740 2.01954 2.03693 2.05496 2.05893 2.07176 2.07870 2.08658 2.09823 2.12047 2.12969 2.13854 2.15975 2.16929 2.17980 2.19444 2.21386 2.21756 2.22239 2.24681 2.26864 2.29185 2.30485 2.31000 2.32812 2.33974 2.36676 2.36746 2.38183 2.39604 2.40882 2.41380 2.42887 2.43098 2.43369 2.45459 2.48194 2.50160 2.50934 2.51445 2.52139 2.52667 2.53018 2.54033 2.54207 2.55620 2.56543 2.57431 2.58688 2.58774 2.59380 2.59635 2.61393 2.62391 2.62772 2.63961 2.64857 2.65406 2.66352 2.67916 2.69626 2.70716 2.70842 2.71849 2.72371 2.72521 2.74446 2.75537 2.76908 2.78696 2.80845 2.81325 2.81667 2.82759 2.83641 2.83919 2.85129 2.86022 2.87594 2.88418 2.89185 2.89534 2.90426 2.91007 2.91663 2.93682 2.94802 2.95457 2.96603 2.99627 3.01188 3.01299 3.02365 3.04391 3.05264 3.06917 3.08895 3.10178 3.11806 3.14350 3.16206 3.17757 3.20281 3.20922 3.23460 3.24227 3.24826 3.29911 3.34870 3.36272 3.36739 3.39721 3.39890 3.42933 3.49796 3.52220 3.54390 3.56495 3.58908 3.60564 3.64903 3.66241 3.68298 3.74842 3.77291 3.78532 3.79015 3.79789 3.81045 3.81364 3.81734 3.82289 3.85149 3.85603 3.86031 3.97611 3.98716 4.03397 4.04202 4.06092 4.10219 4.12428 4.16840 4.19903 4.24174 4.29394 4.31548 4.34616 4.36609 4.58132 4.79685 4.84036 4.89240 5.06686 5.09383 5.13857 5.18552 5.22047 5.29541 5.41246 5.62808 5.81394 5.85862 23.58041 23.79490 23.84145 23.84594 23.90012 23.90993 23.91840 23.93169 23.94245 23.96062 23.97581 23.98942 24.00990 24.04213 24.08161 24.15942 35.57817 35.73831 49.89271 50.01180 50.06561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.334316 0.010422 -0.239892 0.139125 -0.069810 0.629023 -0.103164 -0.174209 -0.291166 -0.430536 -0.628684 -0.569009 0.580552 0.234047 -0.086426 -0.077633 -0.109495 -0.709684 -0.355699 -0.454511 -0.148362 0.164241 0.142481 0.167864 0.160933 0.143712 0.139151 0.143624 0.138711 0.162376 0.138913 0.300103 0.145511 0.148608 0.129482 0.150002 0.145931 0.179951 0.165222 0.166243 0.156368 -0.00000 2.0051 2.3101 -1.3328 3.3367 -126.5533 -118.3221 -131.2729 5.8668 3.5828 8.5985 -1.1706 7.0606 -5.8901 5.8668 3.5828 8.5985 35.5265 -20.2215 1.4375 10.3980 58.9329 -32.5825 5.4573 -10.0568 -23.9517 -8.6092 -4986.1090 -2785.9539 -660.1463 66.2320 35.3707 81.6048 71.6284 10.2011 3.0119 -1402.4420 -1035.3734 -613.0400 84.3168 -26.8807 -26.4115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.2704462 RMSD=3.360e-09 Dipole=0.7376561,1.0676348,-0.198307 Quadrupole=-1.2908792,0.7449205,0.5459587,3.1001607,3.477101,8.2324291 PG=C01 [X(C16H20N2O3)] 0 -2.7532267747 -2.0934461546 0.9837763141 0 1.067317478 -1.8517007815 -1.4107876603 0 2.896103846 -2.5738755899 -0.3107319984 0 -1.2202549521 0.7594050665 -0.5410605232 0 -0.704581683 -1.0361724841 0.7236485122 0 -2.4673621689 -0.0042771711 -0.3429601191 0 -3.5488193372 0.8480787278 0.3790108986 0 -2.0646195962 -1.2007772593 0.5429598651 0 -2.9435183255 -0.5565692077 -1.6964240994 0 -3.0608596769 1.3297058816 1.753397251 0 -4.0126742333 2.036985621 -0.4717470675 0 -0.2851204422 0.121896198 0.0531681451 0 1.1244543433 0.567640685 0.1326594462 0 2.2231094084 -0.2873143905 -0.0779086552 0 1.3525040544 1.8935012754 0.5073491952 0 2.642789326 2.3944837324 0.693906648 0 3.5144099689 0.2012771805 0.1417727179 0 3.7219464961 1.521160726 0.5203603611 0 2.1162032681 -1.6894461467 -0.5816037559 0 2.8623980361 3.8409309186 1.057094255 0 0.8520860362 -3.1860053299 -1.9107860282 0 -4.3940314944 0.1679976543 0.5370569471 0 -2.1807063658 -1.2107044937 -2.125522113 0 -3.8620436416 -1.1320491904 -1.5611833753 0 -3.1188172841 0.2582316294 -2.3982571517 0 -2.7760724039 0.4969131218 2.4016153983 0 -2.1992396301 1.9946850561 1.6464310512 0 -3.8525630789 1.8855284189 2.2621211757 0 -4.4937489024 1.7205250109 -1.3992737371 0 -3.1659961733 2.6788741715 -0.7276998469 0 -4.7392157024 2.6340125543 0.0863807645 0 -0.1259148703 -1.6545775451 1.2719948795 0 0.4925235754 2.5340341161 0.6643244997 0 4.3515421111 -0.4701235554 -0.0052837909 0 4.7337055215 1.8792322533 0.6781648967 0 2.0253368397 4.2399534221 1.6338894875 0 3.7761481022 3.9718353584 1.6409727291 0 2.9586188015 4.4509797474 0.152526745 0 0.6745193737 -3.8763613412 -1.0843831576 0 1.7191157935 -3.5223988509 -2.4807514428 0 -0.0267990476 -3.1169502361 -2.5476800366 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7532,-2.0934,.9838;1.0673,-1.8517,-1.4108;2.8961,-2.5739,-.3107;-1.2203,.7594,-.5411;-.7046,-1.0362,.7236;-2.4674,-.0043,-.343;-3.5488,.8481,.379;-2.0646,-1.2008,.543;-2.9435,-.5566,-1.6964;-3.0609,1.3297,1.7534;-4.0127,2.037,-.4717;-.2851,.1219,.0532;1.1245,.5676,.1327;2.2231,-.2873,-.0779;1.3525,1.8935,.5073;2.6428,2.3945,.6939;3.5144,.2013,.1418;3.7219,1.5212,.5204;2.1162,-1.6894,-.5816;2.8624,3.8409,1.0571;.8521,-3.186,-1.9108;-4.394,.168,.5371;-2.1807,-1.2107,-2.1255;-3.862,-1.132,-1.5612;-3.1188,.2582,-2.3983;-2.7761,.4969,2.4016;-2.1992,1.9947,1.6464;-3.8526,1.8855,2.2621;-4.4937,1.7205,-1.3993;-3.166,2.6789,-.7277;-4.7392,2.634,.0864;-.1259,-1.6546,1.272;.4925,2.534,.6643;4.3515,-.4701,-.0053;4.7337,1.8792,.6782;2.0253,4.24,1.6339;3.7761,3.9718,1.641;2.9586,4.451,.1525;.6745,-3.8764,-1.0844;1.7191,-3.5224,-2.4808;-.0268,-3.117,-2.5477; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 916 603 77 77 1735.2026501914 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454358782 0.000000 4.515411 0.000000 5.815626 2.253024 0.000000 3.579649 3.578727 5.301719 0.000000 2.320009 2.891458 4.049619 2.255993 0.000000 2.491300 4.128824 5.947322 1.475714 2.304313 0.000000 3.106651 5.639229 7.329567 2.505316 3.429120 1.554768 0.000000 1.210519 3.748314 5.217563 2.393818 1.381827 1.542293 2.535259 0.000000 3.095428 4.224424 6.331734 2.456886 3.331607 1.537406 2.578150 2.490443 0.000000 3.522062 6.097152 7.415119 2.996265 3.494254 2.554695 1.535906 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6.890395 6.838110 4.161883 4.699555 4.378207 6.028292 6.928960 5.548329 6.706567 3.239704 8.351884 1.087585 6.275285 2.907113 4.429685 4.579821 6.716698 6.959805 7.924358 6.683835 6.838016 7.887884 4.091244 6.520759 5.713085 7.617763 8.707515 9.069625 8.571896 1.791589 1.793624 0.000000 C16H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 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0.4111514 0.2485493 0.1748161 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.19D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 6.58D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.270446169486 -957.270446169 1 9.532666447040e+02 -5.701013558512e+03 2.055319253325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323881972 LenY= 11323517760 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 1 Singlet-A 4.1864 296.16 0.0026 0.000 77 78 0.66719 77 79 0.14024 77 80 0.12870 -957.116599136 2 Singlet-A 4.4320 279.75 0.0540 0.000 75 78 -0.11103 76 78 0.67528 3 Singlet-A 4.7162 262.89 0.0509 0.000 73 78 0.22754 74 78 -0.27137 74 79 0.13475 75 78 0.50972 75 79 0.13312 76 78 0.10291 76 79 0.22011 4 Singlet-A 4.8864 253.73 0.0030 0.000 74 78 -0.13501 77 78 -0.18829 77 79 0.60629 77 80 0.23634 5 Singlet-A 4.9315 251.41 0.0146 0.000 73 78 0.41574 74 78 0.38794 75 78 0.16697 75 79 -0.21878 76 79 -0.22108 77 79 0.13317 6 Singlet-A 5.1413 241.15 0.0844 0.000 73 78 -0.22241 74 78 0.36307 75 78 0.14997 75 79 -0.16333 76 79 0.46461 77 80 0.14984 7 Singlet-A 5.2340 236.88 0.0780 0.000 73 78 0.38520 74 78 -0.14141 74 79 -0.22842 75 78 -0.32473 76 79 0.35317 77 79 -0.10555 8 Singlet-A 5.3268 232.76 0.0087 0.000 72 78 0.13321 75 79 0.11284 76 79 -0.16755 77 79 -0.25854 77 80 0.54814 9 Singlet-A 5.6402 219.82 0.1001 0.000 72 78 0.48837 73 78 0.16630 74 78 0.15588 75 79 0.32966 77 80 -0.16023 10 Singlet-A 5.7797 214.52 0.1479 0.000 72 78 -0.40461 73 79 0.17180 74 78 0.19253 75 79 0.44441 PT14031.100S Mon Sep 9 11:15:44 2024 -19.18390 -19.12606 -19.11014 -14.36572 -14.30480 -10.31903 -10.28411 -10.26670 -10.23671 -10.22003 -10.21872 -10.21373 -10.21105 -10.20119 -10.19739 -10.19677 -10.18614 -10.18386 -10.16972 -10.15937 -10.15698 -1.12581 -1.06476 -1.03749 -1.00476 -0.89374 -0.89113 -0.82253 -0.81034 -0.78419 -0.75530 -0.74747 -0.71200 -0.69601 -0.68084 -0.64397 -0.63189 -0.61726 -0.60587 -0.58884 -0.56304 -0.55210 -0.51748 -0.51167 -0.49964 -0.49357 -0.48132 -0.47886 -0.47331 -0.45457 -0.45289 -0.44422 -0.44075 -0.43758 -0.43398 -0.42145 -0.41551 -0.40692 -0.39660 -0.39216 -0.38896 -0.38390 -0.38203 -0.37925 -0.37453 -0.36901 -0.35215 -0.34391 -0.34035 -0.33578 -0.32362 -0.31093 -0.30172 -0.28259 -0.27264 -0.25861 -0.25480 -0.07213 -0.04737 -0.01406 -0.00662 0.00085 0.00707 0.00984 0.01530 0.01725 0.02583 0.02725 0.02986 0.03534 0.03844 0.04324 0.04473 0.04886 0.05276 0.05799 0.06337 0.06518 0.06717 0.07337 0.07643 0.07993 0.08347 0.08846 0.09101 0.09441 0.09637 0.09752 0.10281 0.10304 0.11228 0.11634 0.11884 0.12474 0.12685 0.12851 0.13421 0.13532 0.14025 0.14251 0.14583 0.14911 0.15375 0.15707 0.15927 0.16067 0.16328 0.16555 0.17015 0.17470 0.18063 0.18450 0.18662 0.18960 0.19359 0.19525 0.19670 0.19886 0.20564 0.20673 0.21043 0.21185 0.21374 0.21672 0.21903 0.22397 0.22686 0.23036 0.23521 0.23542 0.24046 0.24255 0.24475 0.24921 0.25109 0.25565 0.25593 0.25761 0.26273 0.26596 0.27043 0.27230 0.27407 0.27642 0.27760 0.28153 0.28619 0.29014 0.29265 0.29474 0.30034 0.30889 0.31207 0.31581 0.32010 0.32236 0.32449 0.32913 0.33378 0.33578 0.34053 0.34660 0.34768 0.35536 0.35714 0.36296 0.36718 0.37033 0.37338 0.38132 0.38562 0.39545 0.40105 0.40547 0.41218 0.41720 0.42277 0.42912 0.43462 0.43811 0.44463 0.45323 0.46159 0.47030 0.47990 0.48135 0.49127 0.49801 0.50177 0.50908 0.51448 0.52411 0.52538 0.53510 0.54159 0.54583 0.54985 0.55182 0.56409 0.56928 0.57253 0.58349 0.59261 0.59656 0.60964 0.61230 0.61676 0.61976 0.63045 0.63681 0.64061 0.64490 0.64896 0.65144 0.65795 0.66159 0.66767 0.67061 0.67809 0.68176 0.68337 0.68843 0.69831 0.70089 0.70595 0.71003 0.71186 0.71411 0.71642 0.72281 0.73104 0.73660 0.74010 0.74314 0.75144 0.75661 0.76571 0.77316 0.77680 0.78639 0.79023 0.79991 0.82088 0.82833 0.83370 0.84136 0.84712 0.85535 0.86463 0.86638 0.87537 0.87891 0.89553 0.91778 0.92310 0.93696 0.94099 0.95272 0.96434 0.97063 0.97295 0.98241 0.99432 1.00708 1.00921 1.01394 1.02532 1.03501 1.04130 1.04950 1.06322 1.07477 1.07956 1.08608 1.08727 1.10895 1.11972 1.12870 1.14344 1.16170 1.16923 1.17562 1.18974 1.19346 1.19885 1.21638 1.22071 1.22738 1.24772 1.26357 1.27201 1.28181 1.28761 1.30178 1.31350 1.32646 1.33646 1.34907 1.35347 1.36307 1.37476 1.38103 1.39159 1.40462 1.43222 1.44293 1.45251 1.45805 1.46669 1.47731 1.48122 1.48536 1.49852 1.50378 1.51224 1.51658 1.52084 1.53374 1.53910 1.54737 1.55023 1.55535 1.56400 1.56911 1.57305 1.57958 1.58564 1.58721 1.59721 1.60102 1.61246 1.62225 1.62618 1.64449 1.64988 1.65721 1.66098 1.66508 1.67694 1.69054 1.69206 1.69802 1.70301 1.71120 1.71932 1.73063 1.74893 1.75048 1.75560 1.76374 1.77181 1.78256 1.79155 1.79943 1.81345 1.81939 1.82477 1.83093 1.83493 1.83984 1.86625 1.86851 1.87753 1.88770 1.89460 1.91390 1.92588 1.92868 1.94372 1.96411 1.97129 1.97621 1.98203 1.98592 2.01157 2.01740 2.01954 2.03693 2.05496 2.05893 2.07176 2.07870 2.08658 2.09823 2.12047 2.12969 2.13854 2.15975 2.16929 2.17980 2.19444 2.21386 2.21756 2.22239 2.24681 2.26864 2.29185 2.30485 2.31000 2.32812 2.33974 2.36676 2.36746 2.38183 2.39604 2.40882 2.41380 2.42887 2.43098 2.43369 2.45459 2.48194 2.50160 2.50934 2.51445 2.52139 2.52667 2.53018 2.54033 2.54207 2.55620 2.56543 2.57431 2.58688 2.58774 2.59380 2.59635 2.61393 2.62391 2.62772 2.63961 2.64857 2.65406 2.66352 2.67916 2.69626 2.70716 2.70842 2.71849 2.72371 2.72521 2.74446 2.75537 2.76908 2.78696 2.80845 2.81325 2.81667 2.82759 2.83641 2.83919 2.85129 2.86022 2.87594 2.88418 2.89185 2.89534 2.90426 2.91007 2.91663 2.93682 2.94802 2.95457 2.96603 2.99627 3.01188 3.01299 3.02365 3.04391 3.05264 3.06917 3.08895 3.10178 3.11806 3.14350 3.16206 3.17757 3.20281 3.20922 3.23460 3.24227 3.24826 3.29911 3.34870 3.36272 3.36739 3.39721 3.39890 3.42933 3.49796 3.52220 3.54390 3.56495 3.58908 3.60564 3.64903 3.66241 3.68298 3.74842 3.77291 3.78532 3.79015 3.79789 3.81045 3.81364 3.81734 3.82289 3.85149 3.85603 3.86031 3.97611 3.98716 4.03397 4.04202 4.06092 4.10219 4.12428 4.16840 4.19903 4.24174 4.29394 4.31548 4.34616 4.36609 4.58132 4.79685 4.84036 4.89240 5.06686 5.09383 5.13857 5.18552 5.22047 5.29541 5.41246 5.62808 5.81394 5.85862 23.58041 23.79490 23.84145 23.84594 23.90012 23.90993 23.91840 23.93169 23.94245 23.96062 23.97581 23.98942 24.00990 24.04213 24.08161 24.15942 35.57817 35.73831 49.89271 50.01180 50.06561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.334316 0.010422 -0.239892 0.139125 -0.069810 0.629023 -0.103164 -0.174209 -0.291166 -0.430536 -0.628684 -0.569009 0.580552 0.234047 -0.086426 -0.077633 -0.109495 -0.709684 -0.355699 -0.454511 -0.148362 0.164241 0.142481 0.167864 0.160933 0.143712 0.139151 0.143624 0.138711 0.162376 0.138913 0.300103 0.145511 0.148608 0.129482 0.150002 0.145931 0.179951 0.165222 0.166243 0.156368 -0.00000 2.0051 2.3101 -1.3328 3.3367 -126.5533 -118.3221 -131.2729 5.8668 3.5828 8.5985 -1.1706 7.0606 -5.8901 5.8668 3.5828 8.5985 35.5265 -20.2215 1.4375 10.3980 58.9329 -32.5825 5.4573 -10.0568 -23.9517 -8.6092 -4986.1090 -2785.9539 -660.1463 66.2320 35.3707 81.6048 71.6284 10.2011 3.0119 -1402.4420 -1035.3734 -613.0400 84.3168 -26.8807 -26.4115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.2704462 RMSD=3.777e-09 PG=C01 [X(C16H20N2O3)] 0 -2.7532267747 -2.0934461546 0.9837763141 0 1.067317478 -1.8517007815 -1.4107876603 0 2.896103846 -2.5738755899 -0.3107319984 0 -1.2202549521 0.7594050665 -0.5410605232 0 -0.704581683 -1.0361724841 0.7236485122 0 -2.4673621689 -0.0042771711 -0.3429601191 0 -3.5488193372 0.8480787278 0.3790108986 0 -2.0646195962 -1.2007772593 0.5429598651 0 -2.9435183255 -0.5565692077 -1.6964240994 0 -3.0608596769 1.3297058816 1.753397251 0 -4.0126742333 2.036985621 -0.4717470675 0 -0.2851204422 0.121896198 0.0531681451 0 1.1244543433 0.567640685 0.1326594462 0 2.2231094084 -0.2873143905 -0.0779086552 0 1.3525040544 1.8935012754 0.5073491952 0 2.642789326 2.3944837324 0.693906648 0 3.5144099689 0.2012771805 0.1417727179 0 3.7219464961 1.521160726 0.5203603611 0 2.1162032681 -1.6894461467 -0.5816037559 0 2.8623980361 3.8409309186 1.057094255 0 0.8520860362 -3.1860053299 -1.9107860282 0 -4.3940314944 0.1679976543 0.5370569471 0 -2.1807063658 -1.2107044937 -2.125522113 0 -3.8620436416 -1.1320491904 -1.5611833753 0 -3.1188172841 0.2582316294 -2.3982571517 0 -2.7760724039 0.4969131218 2.4016153983 0 -2.1992396301 1.9946850561 1.6464310512 0 -3.8525630789 1.8855284189 2.2621211757 0 -4.4937489024 1.7205250109 -1.3992737371 0 -3.1659961733 2.6788741715 -0.7276998469 0 -4.7392157024 2.6340125543 0.0863807645 0 -0.1259148703 -1.6545775451 1.2719948795 0 0.4925235754 2.5340341161 0.6643244997 0 4.3515421111 -0.4701235554 -0.0052837909 0 4.7337055215 1.8792322533 0.6781648967 0 2.0253368397 4.2399534221 1.6338894875 0 3.7761481022 3.9718353584 1.6409727291 0 2.9586188015 4.4509797474 0.152526745 0 0.6745193737 -3.8763613412 -1.0843831576 0 1.7191157935 -3.5223988509 -2.4807514428 0 -0.0267990476 -3.1169502361 -2.5476800366 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7532,-2.0934,.9838;1.0673,-1.8517,-1.4108;2.8961,-2.5739,-.3107;-1.2203,.7594,-.5411;-.7046,-1.0362,.7236;-2.4674,-.0043,-.343;-3.5488,.8481,.379;-2.0646,-1.2008,.543;-2.9435,-.5566,-1.6964;-3.0609,1.3297,1.7534;-4.0127,2.037,-.4717;-.2851,.1219,.0532;1.1245,.5676,.1327;2.2231,-.2873,-.0779;1.3525,1.8935,.5073;2.6428,2.3945,.6939;3.5144,.2013,.1418;3.7219,1.5212,.5204;2.1162,-1.6894,-.5816;2.8624,3.8409,1.0571;.8521,-3.186,-1.9108;-4.394,.168,.5371;-2.1807,-1.2107,-2.1255;-3.862,-1.132,-1.5612;-3.1188,.2582,-2.3983;-2.7761,.4969,2.4016;-2.1992,1.9947,1.6464;-3.8526,1.8855,2.2621;-4.4937,1.7205,-1.3993;-3.166,2.6789,-.7277;-4.7392,2.634,.0864;-.1259,-1.6546,1.272;.4925,2.534,.6643;4.3515,-.4701,-.0053;4.7337,1.8792,.6782;2.0253,4.24,1.6339;3.7761,3.9718,1.641;2.9586,4.451,.1525;.6745,-3.8764,-1.0844;1.7191,-3.5224,-2.4808;-.0268,-3.117,-2.5477; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 999 A 999 1438 1125 77 77 1735.2026501914 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454358782 0.000000 4.515411 0.000000 5.815626 2.253024 0.000000 3.579649 3.578727 5.301719 0.000000 2.320009 2.891458 4.049619 2.255993 0.000000 2.491300 4.128824 5.947322 1.475714 2.304313 0.000000 3.106651 5.639229 7.329567 2.505316 3.429120 1.554768 0.000000 1.210519 3.748314 5.217563 2.393818 1.381827 1.542293 2.535259 0.000000 3.095428 4.224424 6.331734 2.456886 3.331607 1.537406 2.578150 2.490443 0.000000 3.522062 6.097152 7.415119 2.996265 3.494254 2.554695 1.535906 2.976743 3.933582 0.000000 4.556887 6.466065 8.307658 3.071583 4.670840 2.563460 1.533770 3.912500 3.060957 2.521401 0.000000 3.444608 2.804878 4.185666 1.278281 1.402360 2.221490 3.359352 2.270678 3.253993 3.471932 4.223477 0.000000 4.779351 2.870315 3.633794 2.447107 2.503369 3.668031 4.688158 3.669583 4.599760 4.552405 5.377209 1.480509 0.000000 5.399371 2.357907 2.394888 3.628621 3.126445 4.706473 5.900259 4.427698 5.420898 5.821406 6.666519 2.544769 1.407952 0.000000 5.742801 4.217478 4.796813 3.000738 3.586276 4.349249 5.013218 4.610050 5.414358 4.620420 5.455672 2.454930 1.396533 2.420008 0.000000 7.024424 4.994190 5.075240 4.372841 4.793243 5.739581 6.389565 5.925233 6.754941 5.898125 6.766221 3.761364 2.440839 2.822033 1.396647 0.000000 6.727406 3.551538 2.878982 4.816100 4.435059 6.004899 7.096749 5.766479 6.757080 6.863298 7.771951 3.801392 2.417890 1.398012 2.769676 2.423784 0.000000 7.430209 4.706653 4.259349 5.111970 5.116193 6.432715 7.303222 6.394826 7.325266 6.896629 7.815031 4.269988 2.794008 2.423844 2.398555 1.399068 1.388702 0.000000 5.130787 1.346861 1.209889 4.138897 3.176047 4.889358 6.281265 4.356916 5.303491 6.431912 7.173667 3.074126 2.566745 1.493690 3.821854 4.310766 2.460303 3.755094 0.000000 8.170523 6.459010 6.559103 5.358914 6.051501 6.719533 7.107789 7.068144 7.786433 6.471172 7.270364 4.974531 3.819615 4.328895 2.524774 1.507429 3.809201 2.531450 5.816116 0.000000 4.750838 1.441073 2.666999 4.662296 3.739685 4.858005 6.394136 4.297577 4.622391 7.009210 7.281233 4.011554 4.282489 3.693447 5.647936 6.413494 4.772279 6.025279 2.367363 7.888441 0.000000 2.829475 6.140001 7.834710 3.403668 3.885471 2.125127 1.096299 2.701803 2.759968 2.146252 2.157831 4.137563 5.547697 6.661235 6.000076 7.382323 7.918384 8.228027 6.861826 8.149641 6.690517 0.000000 3.282491 3.386943 5.561088 2.704499 3.213593 2.171443 3.518950 2.671024 1.092657 4.719573 4.079040 3.180529 4.380181 4.943578 5.389961 6.649261 6.290363 7.021759 4.590894 7.815431 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3.973341 6.890395 6.838110 4.161883 4.699555 4.378207 6.028292 6.928960 5.548329 6.706567 3.239704 8.351884 1.087585 6.275285 2.907113 4.429685 4.579821 6.716698 6.959805 7.924358 6.683835 6.838016 7.887884 4.091244 6.520759 5.713085 7.617763 8.707515 9.069625 8.571896 1.791589 1.793624 0.000000 C16H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8086,-1.5646,1.6117;.9889,-2.2978,-.7185;2.792,-2.7279,.5622;-1.1507,.5708,-.7347;-.7119,-.7541,1.0378;-2.4327,-.0236,-.3095;-3.46,1.0696,.099;-2.0808,-.8959,.9128;-2.9535,-.9517,-1.419;-2.9308,1.9368,1.251;-3.8729,1.949,-1.0878;-.2421,.107,.0356;1.1893,.4801,-.0246;2.24,-.4539,.0526;1.4897,1.8424,-.0902;2.8062,2.3081,-.067;3.5573,.0105,.1111;3.837,1.3695,.0511;2.0551,-1.9358,.0206;3.1042,3.7813,-.1818;.6994,-3.7086,-.769;-4.3369,.5205,.4615;-2.2307,-1.7475,-1.6144;-3.8985,-1.4052,-1.1118;-3.0956,-.3943,-2.3444;-2.6809,1.3396,2.1317;-2.0376,2.487,.9418;-3.6865,2.6664,1.5529;-4.3811,1.3799,-1.8686;-2.9977,2.4308,-1.5309;-4.5608,2.7299,-.7518;-.1589,-1.1956,1.7569;.6657,2.5439,-.1489;4.357,-.7158,.189;4.8676,1.7054,.0913;2.296,4.3865,.2344;4.0307,4.0428,.3341;3.2202,4.0662,-1.233;.497,-4.0901,.2333;1.5408,-4.2538,-1.1985;-.1827,-3.7995,-1.3986; 0.4111514 0.2485493 0.1748161 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 999 RedAO= T EigKep= 1.19D-06 NBF= 999 NBsUse= 994 1.00D-06 EigRej= 9.72D-07 NBFU= 994 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= 1118 1118 1118 1118 1118 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.275954639948 -957.335113963682 -0.059159323734 -957.335079323952 0.000034639730 -957.335346338920 -0.000267014968 -957.335405524987 -0.000059186067 -957.335411896662 -0.000006371676 -957.335412472667 -0.000000576005 -957.335412529747 -0.000000057080 -957.335412539194 -0.000000009447 -957.335412539446 -0.000000000251 -957.335412539637 -0.000000000192 -957.335412539745 -0.000000000107 -957.335412539569 0.000000000176 -957.335412540 13 9.529851478004e+02 -5.701061263367e+03 2.055583488713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322070132 LenY= 11320803382 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 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1.13742 1.13871 1.14629 1.15240 1.15602 1.15802 1.16005 1.16701 1.16869 1.17311 1.17672 1.18145 1.18366 1.19137 1.19705 1.19986 1.20405 1.20949 1.21447 1.22011 1.22383 1.23048 1.23605 1.24007 1.24888 1.25516 1.25667 1.26133 1.26151 1.27080 1.27616 1.27912 1.28417 1.28573 1.29883 1.30429 1.30749 1.31093 1.31452 1.32123 1.32297 1.33060 1.33479 1.34058 1.34560 1.35255 1.35796 1.36359 1.36904 1.37240 1.37840 1.38994 1.39313 1.39783 1.40226 1.40941 1.41260 1.41558 1.41763 1.42586 1.43260 1.43896 1.44679 1.44825 1.45508 1.46000 1.46562 1.47353 1.47612 1.48173 1.48781 1.49161 1.49744 1.50211 1.50729 1.51050 1.51509 1.52126 1.52789 1.53310 1.54072 1.54871 1.55088 1.55502 1.56738 1.56867 1.57643 1.57814 1.58363 1.59154 1.59695 1.59897 1.61702 1.62713 1.63611 1.64175 1.65429 1.66303 1.66812 1.67517 1.68538 1.68888 1.69144 1.69994 1.71256 1.72612 1.73479 1.73933 1.74820 1.75843 1.76568 1.77049 1.78545 1.79333 1.79839 1.81461 1.81628 1.83051 1.84026 1.84982 1.87477 1.88042 1.89320 1.89860 1.91208 1.91396 1.91705 1.93006 1.93446 1.94709 1.95124 1.95896 1.96121 1.97794 1.98860 1.99138 1.99318 2.00656 2.01463 2.02328 2.03232 2.04199 2.04769 2.05332 2.06804 2.07476 2.08374 2.09166 2.09536 2.10053 2.11421 2.11593 2.12407 2.13296 2.13576 2.14735 2.15708 2.16164 2.16827 2.17546 2.18938 2.19476 2.20273 2.21593 2.22032 2.22301 2.24080 2.25033 2.26677 2.27251 2.29175 2.30758 2.32608 2.33136 2.34074 2.34428 2.36308 2.37627 2.39525 2.40170 2.41370 2.43036 2.43125 2.44042 2.45765 2.47164 2.50562 2.51155 2.51949 2.52683 2.54189 2.56352 2.57727 2.58316 2.59929 2.62685 2.63254 2.64241 2.65373 2.69606 2.70023 2.71267 2.71985 2.72761 2.73263 2.74999 2.75466 2.77341 2.77369 2.79720 2.80787 2.81920 2.82513 2.82891 2.83888 2.84610 2.85898 2.86644 2.86737 2.87259 2.88355 2.88820 2.89661 2.90690 2.91327 2.92021 2.92415 2.92650 2.93006 2.94164 2.94912 2.94996 2.95631 2.96643 2.97502 2.98092 2.98689 2.99648 3.00694 3.01664 3.02467 3.03329 3.03599 3.04790 3.05396 3.05857 3.06886 3.07050 3.08286 3.09884 3.10466 3.11588 3.11841 3.12545 3.13059 3.14773 3.15048 3.15600 3.16482 3.17330 3.18156 3.18435 3.19601 3.20301 3.21175 3.21228 3.22461 3.23113 3.23860 3.24498 3.25258 3.26201 3.27113 3.27493 3.29964 3.30095 3.30191 3.30840 3.31400 3.32513 3.33533 3.33805 3.34611 3.35951 3.36534 3.37038 3.38172 3.38589 3.39273 3.40336 3.40757 3.41516 3.41720 3.43158 3.44656 3.45113 3.45187 3.46221 3.46851 3.48371 3.48573 3.49703 3.50757 3.51103 3.51704 3.54397 3.55813 3.56208 3.57230 3.57543 3.58860 3.59136 3.59674 3.60736 3.62269 3.62749 3.63560 3.64912 3.65890 3.66105 3.66743 3.68504 3.69525 3.71504 3.72215 3.72466 3.73746 3.74781 3.75219 3.75845 3.76997 3.77692 3.80854 3.81593 3.81965 3.84144 3.84514 3.85232 3.85536 3.86443 3.88742 3.89596 3.90808 3.91695 3.91845 3.92671 3.93985 3.94250 3.96061 3.96791 3.98316 3.98823 4.00755 4.00873 4.02563 4.03600 4.04905 4.07508 4.08587 4.10382 4.12325 4.13089 4.15379 4.16225 4.16530 4.17759 4.19488 4.20984 4.21730 4.22948 4.23266 4.23945 4.25282 4.26412 4.27197 4.28537 4.29255 4.29874 4.30569 4.31199 4.31740 4.32966 4.33512 4.34094 4.34214 4.34807 4.36017 4.36940 4.37016 4.38049 4.38445 4.39447 4.40615 4.41019 4.41948 4.42731 4.43100 4.43449 4.44478 4.45585 4.46555 4.47545 4.48377 4.48688 4.49634 4.51841 4.52478 4.53495 4.55635 4.55751 4.56545 4.57786 4.58146 4.60055 4.61087 4.61666 4.62362 4.62483 4.63437 4.63605 4.64921 4.65599 4.68554 4.69138 4.70350 4.71001 4.71775 4.73289 4.75017 4.76762 4.77556 4.79479 4.79871 4.82072 4.84863 4.85836 4.86765 4.87982 4.89126 4.89993 4.93289 4.94990 4.97920 4.98750 5.01376 5.02413 5.07345 5.08531 5.09993 5.11975 5.13004 5.13666 5.18813 5.19874 5.21363 5.23731 5.27020 5.29162 5.31613 5.37686 5.41585 5.45027 5.46892 5.47752 5.49606 5.50777 5.52050 5.55593 5.56458 5.59077 5.63537 5.63888 5.64935 5.65753 5.67403 5.68358 5.72303 5.73239 5.75571 5.76604 5.77072 5.77745 5.79694 5.81065 5.81951 5.82876 5.83577 5.84501 5.84790 5.85774 5.88078 5.88599 5.90517 5.91351 6.00502 6.01675 6.06915 6.11503 6.13533 6.18957 6.26802 6.35380 6.38042 6.42212 6.48926 6.53292 6.55562 6.81379 6.89962 6.95992 7.00914 7.10584 7.14359 7.16782 7.18178 7.18875 7.20235 7.24862 7.26869 7.27651 7.28006 7.30781 7.31111 7.31334 7.31981 7.32165 7.33174 7.33561 7.35212 7.35640 7.36599 7.38166 7.40940 7.41894 7.44204 7.44999 7.46980 7.48582 7.50960 7.53311 7.56569 7.57628 7.60002 7.61530 7.62145 7.63465 7.66843 7.68133 7.69898 7.71035 7.73329 7.75400 7.77041 7.77893 7.82116 7.84555 7.86351 7.91722 7.92891 7.93291 7.94848 7.95677 7.98009 7.98439 8.00112 8.01883 8.03134 8.06991 8.10144 8.13590 8.13774 8.14121 8.16765 8.19665 8.21221 8.22898 8.23613 8.30380 8.32679 8.36180 8.39393 8.43709 8.48721 8.51557 8.57962 8.60664 8.63809 8.77372 8.83995 8.90066 9.38161 10.43015 10.47554 10.57899 10.63644 10.76553 10.89288 11.12802 11.20983 11.31200 11.77982 14.39060 14.43651 14.44562 14.45911 14.46387 14.52027 14.55015 14.69262 14.71120 14.78748 14.85814 14.92633 15.07918 15.10607 15.21099 24.07894 24.30902 24.32552 24.38468 24.41345 24.41513 24.51427 24.52806 24.93801 24.98141 25.10283 25.14398 25.21879 25.34560 25.41038 25.75728 36.16216 36.43895 50.21482 50.48916 50.50553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.853945 -0.415417 -0.749863 -0.906018 -0.818568 -0.175438 0.221527 1.246993 -0.288180 -0.497074 -0.512448 0.439420 0.411422 0.261281 -0.541602 0.579914 -0.290670 -0.255572 0.629429 -0.528308 -0.075724 0.132113 0.152392 0.163375 0.155450 0.157231 0.168791 0.141028 0.149655 0.159579 0.142502 0.215207 0.149493 0.154589 0.130720 0.146807 0.142980 0.176575 0.162642 0.154589 0.163122 -0.00000 1.9909 2.3234 -1.3411 3.3407 -126.5307 -118.6272 -130.7830 5.8574 3.5158 8.4747 -1.2170 6.6865 -5.4694 5.8574 3.5158 8.4747 34.3533 -19.8487 1.6285 10.0267 57.5535 -31.7678 5.9157 -10.1025 -23.2874 -8.4203 -4987.1535 -2795.3047 -658.7403 64.2853 33.6654 79.8852 69.2877 9.4163 2.5756 -1401.9951 -1032.6052 -612.2277 82.4212 -25.8107 -26.1278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-09T00:00:00.000 0 Single Point CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.3354125 RMSD=1.000e-09 Dipole=0.7317843,1.0733417,-0.1997857 Quadrupole=-1.3257637,0.5835501,0.7422136,3.1190559,3.4377675,7.9786467 PG=C01 [X(C16H20N2O3)] 0 -2.7532267747 -2.0934461546 0.9837763141 0 1.067317478 -1.8517007815 -1.4107876603 0 2.896103846 -2.5738755899 -0.3107319984 0 -1.2202549521 0.7594050665 -0.5410605232 0 -0.704581683 -1.0361724841 0.7236485122 0 -2.4673621689 -0.0042771711 -0.3429601191 0 -3.5488193372 0.8480787278 0.3790108986 0 -2.0646195962 -1.2007772593 0.5429598651 0 -2.9435183255 -0.5565692077 -1.6964240994 0 -3.0608596769 1.3297058816 1.753397251 0 -4.0126742333 2.036985621 -0.4717470675 0 -0.2851204422 0.121896198 0.0531681451 0 1.1244543433 0.567640685 0.1326594462 0 2.2231094084 -0.2873143905 -0.0779086552 0 1.3525040544 1.8935012754 0.5073491952 0 2.642789326 2.3944837324 0.693906648 0 3.5144099689 0.2012771805 0.1417727179 0 3.7219464961 1.521160726 0.5203603611 0 2.1162032681 -1.6894461467 -0.5816037559 0 2.8623980361 3.8409309186 1.057094255 0 0.8520860362 -3.1860053299 -1.9107860282 0 -4.3940314944 0.1679976543 0.5370569471 0 -2.1807063658 -1.2107044937 -2.125522113 0 -3.8620436416 -1.1320491904 -1.5611833753 0 -3.1188172841 0.2582316294 -2.3982571517 0 -2.7760724039 0.4969131218 2.4016153983 0 -2.1992396301 1.9946850561 1.6464310512 0 -3.8525630789 1.8855284189 2.2621211757 0 -4.4937489024 1.7205250109 -1.3992737371 0 -3.1659961733 2.6788741715 -0.7276998469 0 -4.7392157024 2.6340125543 0.0863807645 0 -0.1259148703 -1.6545775451 1.2719948795 0 0.4925235754 2.5340341161 0.6643244997 0 4.3515421111 -0.4701235554 -0.0052837909 0 4.7337055215 1.8792322533 0.6781648967 0 2.0253368397 4.2399534221 1.6338894875 0 3.7761481022 3.9718353584 1.6409727291 0 2.9586188015 4.4509797474 0.152526745 0 0.6745193737 -3.8763613412 -1.0843831576 0 1.7191157935 -3.5223988509 -2.4807514428 0 -0.0267990476 -3.1169502361 -2.5476800366