Gaussian 16 GINC-VELLON DAVIDVAR Optimization Prometon/ CONF6 gas EM64L-G16RevC.01 7-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 61 61 466 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C10H19N5O)] C1[X(C10H19N5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 206.1398999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3502,3.528,.0103;-2.3466,-.4947,-.1002;2.2285,-.2105,-.2352;-.0538,-.4271,-.1463;.9942,1.6978,-.1046;-1.3606,1.5516,-.0344;-2.4146,-1.9413,-.1056;2.4761,-1.6378,-.2179;-3.7659,-2.3661,-.6622;-2.169,-2.528,1.2807;2.4243,-2.2065,1.1965;3.8142,-1.9144,-.8879;-1.215,.2263,-.0914;1.0153,.3595,-.1572;-.2195,2.2121,-.0459;.8252,4.3143,-.0026;-1.6299,-2.3002,-.775;1.6846,-2.1063,-.8056;-3.1948,.0384,-.0049;3.0074,.4229,-.1678;-3.8352,-3.4524,-.7081;-3.9235,-1.976,-1.668;-4.5846,-2.0161,-.0282;-2.2042,-3.6181,1.2517;-1.1896,-2.233,1.6552;-2.9247,-2.1864,1.9904;2.5774,-3.2866,1.1864;3.1987,-1.764,1.826;1.4561,-2.0093,1.6549;4.0107,-2.9855,-.9206;4.6382,-1.4518,-.3386;3.8325,-1.5372,-1.9104;.4893,5.3475,.0442;1.4077,4.164,-.9126;1.4682,4.1035,.8529; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4890492/Gau-34162.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4890492/" chk=/home/davidvar/Almacen/Triazines/Prometon/gaussian/gas/CONF6/opt-b3lyp-popl #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 Prometon/ CONF6 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 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 -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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 15 16 7 13 19 8 14 20 13 14 14 15 13 15 9 10 17 11 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.3235 1.4141 1.4482 1.3418 1.0064 1.4487 1.3427 1.0063 1.3336 1.3274 1.3394 1.3195 1.3345 1.3185 1.5219 1.5253 1.0921 1.5253 1.5218 1.0915 1.0894 1.0903 1.0931 1.0911 1.0893 1.0916 1.091 1.0917 1.0893 1.0895 1.093 1.09 1.0875 1.0908 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 2 2 4 3 3 4 1 1 5 1 1 1 33 33 34 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 13 19 19 14 20 20 14 15 15 9 10 17 10 17 17 11 12 18 12 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 6 6 4 5 5 5 6 6 33 34 35 34 35 35 118.0563 125.1999 119.3338 115.1827 124.8925 119.1469 115.3589 114.2836 113.9388 113.7474 108.7793 111.915 107.2638 111.5942 108.7932 108.3574 111.8773 108.9117 107.0085 111.735 108.3428 108.8106 110.4981 111.4591 111.3165 107.9861 107.22 108.1958 110.7889 110.6825 111.0449 107.9806 107.9099 108.3181 110.8417 111.072 110.663 107.8852 107.9283 108.3317 110.5205 111.3899 111.3996 107.1711 107.9969 108.1961 118.0818 116.2274 125.6898 118.462 116.1518 125.3849 118.7024 114.3464 126.9511 105.7337 112.0168 112.0473 109.3735 109.3839 108.2298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 13 13 13 19 19 19 7 7 19 19 14 14 14 20 20 20 8 8 20 20 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 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 12 12 12 12 12 12 12 12 12 5 6 33 34 35 9 10 17 9 10 17 4 6 4 6 11 12 18 11 12 18 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 0.3253 -179.7605 179.6679 60.6117 -61.2468 -157.6644 78.5702 -40.1488 28.7612 -95.0043 146.2768 2.879 -177.4517 176.6899 -3.6408 -79.4503 156.5361 39.0696 91.2246 -32.7891 -150.2556 -4.4348 175.9606 -175.4246 4.9708 178.8631 -0.7716 -178.8452 0.7194 179.1838 -0.3897 179.9491 0.047 -179.1599 0.4808 -179.9945 -0.0887 178.2264 58.1491 -62.7517 -57.8174 -177.8947 61.2045 61.6866 -58.3907 -179.2915 -178.8472 -59.0943 61.2509 58.9833 178.7362 -60.9187 -60.7782 58.9747 179.3198 177.9713 -62.1051 58.2622 -59.6123 60.3114 -179.3213 60.247 -179.8293 -59.462 -178.0063 62.9712 -57.9396 57.8958 -61.1267 177.9625 -61.6881 179.2893 58.3785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 482 A 466 A 728 482 1163.5335267986 35 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= 466 RedAO= T EigKep= 6.22D-06 NBF= 466 NBsUse= 466 1.00D-06 EigRej= -1.00D+00 NBFU= 466 Berny optimization. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00405 0.00427 0.00452 0.00476 0.00538 0.01138 0.01337 0.01510 0.02288 0.02447 0.02571 0.02590 0.02701 0.02728 0.02754 0.03127 0.04043 0.04072 0.04704 0.04742 0.05583 0.05591 0.05643 0.05647 0.05681 0.05686 0.05695 0.05696 0.06155 0.06183 0.06325 0.10223 0.10770 0.14026 0.15750 0.15817 0.15929 0.15975 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16048 0.16141 0.16326 0.16821 0.17042 0.18018 0.18130 0.22067 0.22321 0.24239 0.24980 0.25016 0.25039 0.27564 0.28396 0.29863 0.29993 0.30178 0.30279 0.32596 0.34460 0.34493 0.34575 0.34620 0.34628 0.34682 0.34696 0.34716 0.34770 0.34798 0.34861 0.34876 0.34891 0.34929 0.35023 0.35126 0.36988 0.38417 0.39630 0.42768 0.46586 0.47038 0.53344 0.55256 0.56531 0.58009 0.58970 0.60117 0.60918 0.63922 0.66020 -5.41275977e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.53288 2.70976 2.76451 2.55838 1.90732 2.76540 2.55897 1.90668 2.54255 2.52865 2.55551 2.51378 2.54354 2.51172 2.88958 2.89929 2.06499 2.89894 2.88940 2.06498 2.06420 2.06477 2.07082 2.06759 2.06213 2.06832 2.06744 2.06845 2.06198 2.06407 2.07099 2.06483 2.05755 2.06339 2.06348 2.05803 2.18178 2.08106 2.00452 2.17817 2.07969 2.00910 1.99309 1.98547 1.98375 1.89884 1.94727 1.86084 1.95614 1.90567 1.89231 1.94719 1.89889 1.85962 1.95675 1.89239 1.90616 1.92567 1.93896 1.93488 1.89342 1.87738 1.89179 1.93067 1.92280 1.93022 1.89248 1.89061 1.89607 1.93028 1.93043 1.92281 1.89027 1.89226 1.89682 1.92551 1.93507 1.93926 1.87698 1.89302 1.89224 2.05878 2.02970 2.19469 2.06575 2.02705 2.19037 2.07221 1.99209 2.21888 1.83233 1.93748 1.93760 1.92726 1.92689 1.90187 0.00242 -3.14149 3.13870 1.05608 -1.06224 -2.78082 1.33537 -0.72767 0.56118 -1.60582 2.61433 0.10738 -3.03954 3.05635 -0.09057 -1.33269 2.78274 0.72965 1.60654 -0.56121 -2.61431 -0.10419 3.04300 -3.05071 0.09648 3.11894 -0.01677 -3.11894 0.01649 3.12675 -0.00880 3.13876 -0.00018 -3.12658 0.00921 -3.13906 -0.00002 3.11522 1.01464 -1.09006 -1.00623 -3.10682 1.07167 1.09072 -1.00987 -3.11457 -3.09170 -0.99952 1.09684 1.05710 -3.13391 -1.03755 -1.04761 1.04456 3.14092 3.09082 -1.09826 0.99917 -1.05753 1.03657 3.13401 1.04823 -3.14086 -1.04342 -3.11488 1.09088 -1.01471 1.00622 -1.07120 3.10640 -1.09154 3.11422 1.00863 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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2.89894 2.88939 2.06499 2.06420 2.06477 2.07083 2.06759 2.06213 2.06832 2.06745 2.06846 2.06198 2.06408 2.07099 2.06484 2.05755 2.06339 2.06348 2.05800 2.18179 2.08104 2.00453 2.17820 2.07971 2.00914 1.99312 1.98548 1.98376 1.89882 1.94729 1.86086 1.95614 1.90566 1.89231 1.94718 1.89888 1.85963 1.95676 1.89238 1.90616 1.92568 1.93897 1.93490 1.89341 1.87736 1.89178 1.93068 1.92282 1.93025 1.89246 1.89060 1.89607 1.93029 1.93045 1.92282 1.89026 1.89225 1.89681 1.92551 1.93509 1.93927 1.87696 1.89301 1.89223 2.05880 2.02970 2.19467 2.06577 2.02706 2.19034 2.07222 1.99209 2.21888 1.83230 1.93745 1.93757 1.92728 1.92692 1.90191 0.00240 -3.14141 3.13864 1.05603 -1.06231 -2.78080 1.33540 -0.72766 0.56121 -1.60578 2.61435 0.10752 -3.03963 3.05647 -0.09068 -1.33302 2.78242 0.72932 1.60679 -0.56096 -2.61406 -0.10377 3.04331 -3.05084 0.09624 3.11873 -0.01672 -3.11904 0.01650 3.12685 -0.00882 3.13883 -0.00022 -3.12643 0.00912 -3.13908 0.00007 3.11529 1.01471 -1.09000 -1.00616 -3.10674 1.07173 1.09079 -1.00980 -3.11451 -3.09168 -0.99952 1.09685 1.05713 -3.13390 -1.03752 -1.04757 1.04459 3.14097 3.09082 -1.09826 0.99918 -1.05754 1.03656 3.13400 1.04822 -3.14086 -1.04342 -3.11496 1.09082 -1.01478 1.00616 -1.07125 3.10633 -1.09161 3.11417 1.00857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000758 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.295508e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 15 16 7 13 19 8 14 20 13 14 14 15 13 15 9 10 17 11 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.3403 1.4339 1.4629 1.3538 1.0093 1.4634 1.3542 1.009 1.3455 1.3381 1.3523 1.3302 1.346 1.3291 1.5291 1.5342 1.0927 1.5341 1.529 1.0927 1.0923 1.0926 1.0958 1.0941 1.0912 1.0945 1.094 1.0946 1.0912 1.0923 1.0959 1.0927 1.0888 1.0919 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 2 2 4 3 3 4 1 1 5 1 1 1 33 33 34 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 13 19 19 14 20 20 14 15 15 9 10 17 10 17 17 11 12 18 12 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 6 6 4 5 5 5 6 6 33 34 35 34 35 35 117.9165 125.0068 119.2359 114.8507 124.7999 119.1576 115.113 114.1955 113.7589 113.6604 108.7954 111.5706 106.6183 112.0787 109.1866 108.4212 111.5659 108.7982 106.5482 112.1135 108.4258 109.2147 110.3329 111.0941 110.8607 108.4849 107.5658 108.3918 110.6193 110.1686 110.5937 108.4312 108.3242 108.637 110.5968 110.6055 110.169 108.3044 108.4186 108.68 110.3237 110.8712 111.1112 107.5431 108.4622 108.4174 117.9594 116.2933 125.7465 118.3588 116.1413 125.4991 118.7289 114.1383 127.1326 104.9847 111.0094 111.0165 110.4237 110.4029 108.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 13 13 13 19 19 19 7 7 19 19 14 14 14 20 20 20 8 8 20 20 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 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 12 12 12 12 12 12 12 12 5 6 33 34 35 9 10 17 9 10 17 4 6 4 6 11 12 18 11 12 18 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 0.1389 -179.994 179.8343 60.509 -60.8616 -159.3293 76.511 -41.6923 32.153 -92.0068 149.7899 6.1525 -174.1529 175.1161 -5.1893 -76.3578 159.4394 41.8058 92.0477 -32.1551 -149.7887 -5.9695 174.3509 -174.7925 5.5279 178.702 -0.9607 -178.702 0.9447 179.1494 -0.5043 179.8375 -0.0104 -179.14 0.5277 -179.8546 -0.0009 178.4892 58.1344 -62.456 -57.6527 -178.0074 61.4022 62.4937 -57.8611 -178.4515 -177.1411 -57.2685 62.8443 60.5674 -179.56 -59.4473 -60.0238 59.8488 179.9616 177.0912 -62.9258 57.2484 -60.5918 59.3911 179.5653 60.0592 -179.9578 -59.7836 -178.4697 62.5029 -58.1385 57.6523 -61.375 177.9836 -62.5408 178.4318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0301102513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3502,3.528,.0103;-2.3466,-.4947,-.1002;2.2285,-.2105,-.2352;-.0538,-.4271,-.1463;.9942,1.6978,-.1046;-1.3606,1.5516,-.0344;-2.4146,-1.9413,-.1056;2.4761,-1.6378,-.2179;-3.7659,-2.3661,-.6622;-2.169,-2.528,1.2807;2.4243,-2.2065,1.1965;3.8141,-1.9144,-.8879;-1.215,.2263,-.0914;1.0153,.3595,-.1572;-.2195,2.2121,-.046;.8252,4.3142,-.0026;-1.6299,-2.3002,-.775;1.6846,-2.1063,-.8056;-3.1948,.0384,-.0049;3.0074,.4229,-.1677;-3.8352,-3.4524,-.7081;-3.9235,-1.976,-1.668;-4.5846,-2.0161,-.0282;-2.2042,-3.6181,1.2517;-1.1896,-2.233,1.6552;-2.9247,-2.1864,1.9904;2.5774,-3.2866,1.1864;3.1987,-1.764,1.826;1.4561,-2.0093,1.6549;4.0107,-2.9855,-.9206;4.6382,-1.4518,-.3386;3.8325,-1.5372,-1.9104;.4893,5.3475,.0442;1.4077,4.164,-.9126;1.4682,4.1035,.8529; 0.000000 4.492245 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5.397988 7.397540 3.625589 5.185875 5.550879 7.779443 3.062208 5.478469 2.984816 6.865063 3.114440 3.804071 2.619196 1.774268 1.775414 0.000000 7.527265 5.785246 3.423580 4.089190 5.395283 6.350051 5.285282 2.175106 6.623810 4.766168 1.094043 2.802374 5.308337 4.186379 6.292251 7.923244 4.686565 2.488152 6.739685 3.998321 6.629631 7.164223 7.334472 4.707541 3.932583 5.653085 0.000000 6.628740 5.990612 2.769531 4.011883 4.529969 5.921858 5.902380 2.175617 7.386625 5.393379 1.094577 2.793319 5.188351 3.623739 5.556281 6.791861 5.463664 3.062274 6.863143 2.985108 7.619418 7.901410 7.971255 5.645338 4.369969 6.110626 1.774041 0.000000 6.030881 4.407719 2.717823 2.778960 4.101260 4.799503 4.187236 2.167537 5.663202 3.619375 1.091151 3.483788 3.843885 2.978360 4.811731 6.563423 3.853630 2.478524 5.289553 3.415959 5.904149 6.253022 6.216708 3.924044 2.610562 4.371881 1.772540 1.775886 0.000000 7.966003 6.939431 3.386621 4.905436 5.675281 7.149777 6.622622 2.165873 7.873014 6.632933 2.773209 1.092261 6.244953 4.589869 6.814566 8.089771 5.741048 2.506589 7.932705 3.647761 7.930162 8.092222 8.761918 6.641615 5.920102 7.632808 2.588632 3.114346 3.775148 0.000000 7.100056 7.092603 2.715639 4.825659 4.841198 6.750220 7.110741 2.175516 8.506301 7.096674 2.812236 1.095918 6.123903 4.067532 6.119755 6.964065 6.374554 3.069204 8.017548 2.491870 8.759153 8.725709 9.284918 7.339325 6.225049 7.978373 3.181573 2.619535 3.802921 1.765134 0.000000 6.934752 6.602828 2.683124 4.462732 4.723299 6.408851 6.603157 2.176066 7.843167 6.944337 3.493515 1.092662 5.719685 3.865182 5.900114 6.938098 5.716516 2.488152 7.538083 2.757208 8.096312 7.865392 8.730570 7.177664 6.269001 7.914402 3.794244 3.804513 4.320622 1.772805 1.775274 0.000000 2.012230 6.545208 5.879918 5.848783 3.715040 4.252028 7.906885 7.328678 8.921652 8.406313 7.908071 8.116265 5.438394 5.059583 3.238825 1.088808 8.046016 7.663613 6.506887 5.581746 9.917027 8.831224 8.998645 9.440615 7.882436 8.496273 8.986179 7.830100 7.584398 9.173720 8.022410 7.993477 0.000000 2.090724 6.079700 4.538339 4.913346 2.640705 3.927253 7.307525 5.994502 8.416525 7.911838 6.814747 6.610125 4.832177 3.925542 2.696298 1.091901 7.211149 6.331455 6.287732 4.171904 9.334288 8.267540 8.708804 8.859362 7.335085 8.229510 7.863623 6.791334 6.677107 7.684275 6.555381 6.363552 1.790946 0.000000 2.090848 6.086308 4.547455 4.911516 2.643648 3.928975 7.284261 5.967384 8.515526 7.556871 6.401029 6.735876 4.833797 3.927670 2.698829 1.091949 7.336892 6.476680 6.273893 4.149287 9.413958 8.586905 8.687405 8.530819 6.854052 7.742310 7.493895 6.192591 6.147595 7.781638 6.525834 6.773131 1.790759 1.777565 0.000000 C10H19N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3665,-2.772,.1501;1.9494,-1.4305,-.205;-1.4417,1.711,-.2232;.3048,.1963,-.1926;-1.9727,-.5151,-.0263;-.2255,-2.133,-.0168;3.0521,-.4692,-.2125;-.5687,2.8854,-.2355;4.2893,-1.1433,-.8066;3.3193,.0936,1.1895;-.0289,3.2014,1.1653;-1.3362,4.0636,-.8359;.6368,-1.1062,-.1342;-1.0119,.4293,-.1436;-1.4994,-1.757,.03;-3.7644,-2.4576,.2081;2.7447,.3539,-.8622;.2759,2.6386,-.8835;2.1513,-2.4114,-.0794;-2.4349,1.8381,-.0991;5.1224,-.4381,-.8489;4.0916,-1.507,-1.8178;4.6054,-1.992,-.1897;4.1119,.8472,1.1576;2.4159,.5597,1.5863;3.63,-.7039,1.8717;.6614,4.0494,1.1295;-.8482,3.4536,1.8459;.5054,2.3386,1.5661;-.6975,4.9485,-.882;-2.2071,4.3166,-.2206;-1.6825,3.8338,-1.8464;-4.2657,-3.4197,.3005;-4.0883,-1.9448,-.6998;-3.9884,-1.8271,1.071; 0.4857329 0.4235396 0.2437319 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= 480 479 480 480 480 MxSgAt= 35 MxSgA2= 35. 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= 466 RedAO= T EigKep= 6.94D-06 NBF= 466 NBsUse= 466 1.00D-06 EigRej= -1.00D+00 NBFU= 466 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= 480 479 479 480 480 MxSgAt= 35 MxSgA2= 35. 1 2.01613457e-01 1.12665945e+00 -4.32595400e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 7 7 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 -0.008034490 0.010399816 0.000671219 -0.007029977 -0.000528959 -0.000518562 0.006905438 0.000406092 -0.000926962 0.001018250 -0.011784687 -0.000162384 0.009927212 0.006773380 0.000055277 -0.010355038 0.005465657 0.000649995 -0.000581589 -0.005793660 -0.001634302 0.000967819 -0.005762169 -0.001733563 -0.003277338 -0.001760079 -0.002155830 0.002086255 -0.001838308 0.004131177 -0.001418681 -0.001824454 0.004193397 0.003248979 -0.001459891 -0.002286133 -0.001702190 -0.000181226 -0.000091901 0.001303012 -0.000768269 -0.000226978 -0.000191012 -0.002592338 0.000175204 0.009252867 0.009410629 -0.000029820 0.001000491 0.000255410 -0.000421135 -0.001087289 0.000127078 -0.000410123 -0.001873207 0.001407549 0.000160043 0.001737661 0.001632654 0.000010381 0.000137242 -0.002097346 0.000122036 0.000120807 0.001121437 -0.001589271 -0.001003625 0.001083092 0.001455817 -0.000039529 -0.002190989 -0.000511975 0.001411071 0.001078129 0.000030917 -0.001765782 0.001142869 0.000748901 0.000336738 -0.002173115 -0.000511408 0.001650211 0.001350967 0.000640751 -0.001602095 0.000911262 0.000184245 0.000093664 -0.002083310 0.000210756 0.001042235 0.001323671 0.001406486 -0.000371540 0.001061218 -0.001696057 -0.001569661 0.001081652 0.000128490 -0.000211353 -0.001549001 -0.001484233 -0.000125556 -0.001644763 0.001415549 0.011784687 0.003261939 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -741.783475070597 -741.783476117693 -0.000001047097 -741.783476120339 -0.000000002645 -741.783476129770 -0.000000009431 -741.783476130305 -0.000000000535 -741.783476130419 -0.000000000114 -741.783476130404 0.000000000015 -741.783476130 7 7.386149296857e+02 -4.039589950302e+03 1.403363679561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324146710 LenY= 11323913904 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) PT14059.800S Tue Mar 7 20:40:36 2023 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 O N N N N N 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 -0.085848 -0.222359 -0.213771 -0.279286 -0.182122 -0.344528 -0.086793 -0.105032 -0.486689 -0.369800 -0.395170 -0.484055 -0.017720 0.118612 0.233414 -0.149273 0.159571 0.164348 0.295897 0.285226 0.144726 0.148709 0.139477 0.131589 0.148821 0.141949 0.133954 0.141000 0.149832 0.144635 0.137386 0.148030 0.155551 0.150076 0.149645 -0.00000 -19.15537 -14.33469 -14.33114 -14.29438 -14.29310 -14.28861 -10.28968 -10.27737 -10.27434 -10.21731 -10.21635 -10.21496 -10.17246 -10.16988 -10.16249 -10.16062 -1.08758 -1.01842 -0.96626 -0.92573 -0.87300 -0.86981 -0.78444 -0.78114 -0.72375 -0.69889 -0.69669 -0.65968 -0.64332 -0.61783 -0.58751 -0.56674 -0.55295 -0.50545 -0.49800 -0.48380 -0.47275 -0.46098 -0.45662 -0.45394 -0.44500 -0.42937 -0.42092 -0.41404 -0.39916 -0.39706 -0.39276 -0.38727 -0.37403 -0.37168 -0.36524 -0.35741 -0.34925 -0.34720 -0.34678 -0.34005 -0.27320 -0.26699 -0.26237 -0.24527 -0.23236 -0.00373 -0.00035 0.00300 0.00671 0.01313 0.02054 0.02356 0.02894 0.03252 0.03620 0.04421 0.05020 0.05111 0.05297 0.06053 0.06186 0.06769 0.07074 0.07689 0.07815 0.08238 0.08758 0.09449 0.09884 0.10581 0.10783 0.10926 0.11120 0.11601 0.12231 0.12920 0.12975 0.13778 0.14370 0.14475 0.14933 0.15333 0.15750 0.16105 0.16600 0.16956 0.17317 0.17626 0.17857 0.18629 0.19013 0.19270 0.19750 0.20457 0.20992 0.21197 0.21657 0.21891 0.22319 0.22787 0.23014 0.23385 0.23824 0.24307 0.24483 0.24636 0.24898 0.25169 0.25393 0.26074 0.26517 0.26625 0.27280 0.27501 0.27632 0.28377 0.28583 0.29143 0.29574 0.29618 0.30140 0.30358 0.31127 0.31663 0.31960 0.32048 0.33336 0.33659 0.34139 0.34418 0.34951 0.35416 0.36722 0.37389 0.38240 0.38732 0.39174 0.39627 0.40022 0.40495 0.40731 0.41991 0.43291 0.44037 0.44798 0.45805 0.46717 0.47544 0.48574 0.49129 0.49806 0.51121 0.51724 0.52222 0.52611 0.54268 0.55471 0.56269 0.56743 0.57360 0.58268 0.58480 0.59297 0.60212 0.61013 0.61990 0.62370 0.63262 0.63576 0.64019 0.64737 0.65142 0.66795 0.67115 0.67515 0.67896 0.69188 0.69474 0.70748 0.70874 0.71482 0.72082 0.73017 0.73955 0.74860 0.75696 0.76050 0.77199 0.77448 0.77786 0.79286 0.79944 0.81247 0.83473 0.84989 0.85626 0.85886 0.87039 0.87766 0.89046 0.90102 0.91207 0.91732 0.93125 0.94846 0.95672 0.97144 0.97998 0.98365 0.99274 1.00295 1.00355 1.01766 1.02114 1.03130 1.03911 1.05175 1.07000 1.08144 1.11646 1.12271 1.13583 1.14569 1.17757 1.18412 1.19025 1.20727 1.21844 1.23074 1.24870 1.25967 1.30028 1.30860 1.32954 1.34400 1.35117 1.35790 1.37426 1.40250 1.40519 1.41518 1.41889 1.44452 1.44854 1.45040 1.45740 1.46013 1.46351 1.46906 1.47623 1.48315 1.48838 1.54093 1.54983 1.55279 1.55503 1.56199 1.57389 1.57824 1.58367 1.58796 1.59313 1.60133 1.60960 1.61191 1.63237 1.63927 1.64818 1.66295 1.66562 1.67494 1.67824 1.68290 1.70482 1.70603 1.72846 1.74552 1.74633 1.75108 1.75757 1.77530 1.79055 1.79469 1.80210 1.80819 1.81787 1.82662 1.84536 1.86160 1.86673 1.90099 1.91294 1.92900 1.93764 1.94392 1.97923 1.98633 1.99508 2.02992 2.04324 2.05179 2.05460 2.09710 2.10070 2.11204 2.12287 2.13235 2.13529 2.14541 2.15643 2.17523 2.20075 2.20367 2.21408 2.24154 2.25798 2.26554 2.30334 2.32602 2.33558 2.35567 2.37034 2.37221 2.40420 2.40986 2.43756 2.44801 2.45714 2.46726 2.47276 2.48707 2.49503 2.50098 2.51372 2.51766 2.51869 2.52736 2.53206 2.53935 2.54475 2.54856 2.55831 2.56352 2.57104 2.59265 2.60054 2.61650 2.62901 2.63267 2.64859 2.65122 2.68885 2.69329 2.70372 2.70606 2.71345 2.72404 2.73061 2.73206 2.74341 2.75099 2.77336 2.79667 2.80876 2.82364 2.84721 2.85330 2.86028 2.87321 2.88028 2.88350 2.89746 2.91909 2.93762 2.94167 2.96108 2.97890 2.98564 2.99733 3.01636 3.05999 3.06977 3.09004 3.15737 3.17698 3.20959 3.24958 3.28969 3.30033 3.34548 3.35772 3.40071 3.49397 3.56824 3.60544 3.66360 3.68123 3.68642 3.74122 3.76528 3.77756 3.77938 3.79135 3.79820 3.81194 3.81545 3.83104 3.83776 3.84054 3.84811 3.93340 3.95827 3.96884 3.97620 3.98742 4.02594 4.10898 4.11017 4.12537 4.30247 4.31119 4.36113 4.50131 4.52912 4.79850 4.83598 4.87934 4.91890 5.01353 5.15197 5.29324 5.32930 5.43868 5.84242 23.80452 23.81707 23.83949 23.90392 23.91878 23.92382 23.96373 23.96814 23.96965 23.99031 35.53293 35.63708 35.69579 35.74639 35.78376 49.98142 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 O N N N N N 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 -0.104927 -0.208414 -0.214877 -0.259311 -0.175128 -0.328793 -0.090413 -0.122010 -0.485285 -0.375928 -0.386686 -0.480606 -0.015306 0.104444 0.219604 -0.155783 0.161466 0.164079 0.289061 0.283363 0.145558 0.149563 0.139374 0.133035 0.148860 0.142304 0.134379 0.141250 0.151368 0.146041 0.138221 0.149234 0.157801 0.152523 0.151942 -0.00000 2.17387607e-01 1.16197368e+00 1.16839407e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5525 2.9534 0.0297 3.0048 -83.0718 -98.2555 -99.7095 -3.2949 -1.1134 -0.7685 10.6072 -4.5766 -6.0306 -3.2949 -1.1134 -0.7685 -26.2948 32.6774 -2.7420 -5.6582 -26.0756 0.2779 -5.4013 -4.3440 -2.5841 -0.9344 -2996.2417 -2776.6315 -369.9420 92.8175 -24.7744 -2.9284 -15.5052 -7.7552 -7.1753 -893.4049 -603.7637 -529.8063 -9.0510 -4.8261 6.1828 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -741.7834761 4.942E-9 5.398E-6 4.4113654,0.1250127,-4.5363781,5.7761392,-0.2447305,0.705238 C01 [X(C10H19N5O1)] 0.6919527 -0.9581782 0.0259379 -0.000010641 -0.000010842 -0.000001224 0.000000670 -0.000002873 -0.000009667 -0.000001388 -0.000003770 0.000021974 0.000000902 0.000008547 -0.000002550 -0.000006949 0.000000589 0.000000066 0.000000572 -0.000004582 -0.000005569 0.000000793 0.000007009 0.000007422 -0.000000320 0.000004598 0.000000064 0.000007658 0.000003752 0.000001406 -0.000001984 0.000003633 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3533,3.5587,.0324;-2.3648,-.5003,-.1432;2.2469,-.2139,-.2821;-.053,-.4319,-.1888;1.0055,1.7117,-.1173;-1.3702,1.5637,-.0456;-2.4288,-1.9613,-.1019;2.4954,-1.6557,-.2538;-3.784,-2.4107,-.6493;-2.1715,-2.4975,1.3123;2.3861,-2.219,1.169;3.8631,-1.9323,-.8788;-1.2237,.2279,-.1235;1.0244,.3616,-.1915;-.2187,2.2276,-.048;.8391,4.3551,.036;-1.6366,-2.3275,-.7595;1.719,-2.1175,-.8686;-3.2113,.034,-.0143;3.0264,.4211,-.1972;-3.8484,-3.5011,-.6548;-3.9355,-2.0495,-1.6693;-4.6016,-2.0342,-.0242;-2.1728,-3.5916,1.3158;-1.2018,-2.1524,1.6749;-2.9467,-2.1503,2.0026;2.5235,-3.3043,1.1649;3.1498,-1.7782,1.8175;1.4027,-1.9976,1.5867;4.0626,-3.0061,-.8951;4.6613,-1.4568,-.2977;3.9109,-1.5559,-1.9035;.4902,5.3842,.1036;1.4118,4.2065,-.8817;1.471,4.1103,.8922; Gaussian 16 GINC-VELLON DAVIDVAR Optimization Prometon/ CONF6 gas EM64L-G16RevC.01 99 C1[X(C10H19N5O)] 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3533,3.5587,.0324;-2.3648,-.5003,-.1432;2.2469,-.2139,-.2821;-.053,-.4319,-.1888;1.0055,1.7117,-.1173;-1.3702,1.5637,-.0456;-2.4288,-1.9613,-.1019;2.4954,-1.6557,-.2538;-3.784,-2.4107,-.6493;-2.1715,-2.4975,1.3123;2.3861,-2.219,1.169;3.8631,-1.9323,-.8788;-1.2237,.2279,-.1235;1.0244,.3616,-.1915;-.2187,2.2275,-.048;.8391,4.3551,.036;-1.6366,-2.3275,-.7595;1.719,-2.1175,-.8686;-3.2113,.034,-.0143;3.0264,.4211,-.1972;-3.8484,-3.5011,-.6548;-3.9355,-2.0495,-1.6693;-4.6016,-2.0342,-.0242;-2.1728,-3.5916,1.3158;-1.2018,-2.1524,1.6749;-2.9467,-2.1503,2.0026;2.5235,-3.3043,1.1649;3.1498,-1.7782,1.8175;1.4027,-1.9976,1.5867;4.0626,-3.0061,-.8951;4.6613,-1.4568,-.2977;3.9109,-1.5559,-1.9035;.4902,5.3842,.1036;1.4118,4.2065,-.8817;1.471,4.1103,.8922; Optimization Prometon/ CONF6 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 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 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Prometon/gaussian/gas/CONF6/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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 16 16 15 16 7 13 19 8 14 20 13 14 14 15 13 15 9 10 17 11 12 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.3403 1.4339 1.4629 1.3538 1.0093 1.4634 1.3542 1.009 1.3455 1.3381 1.3523 1.3302 1.346 1.3291 1.5291 1.5342 1.0927 1.5341 1.529 1.0927 1.0923 1.0926 1.0958 1.0941 1.0912 1.0945 1.094 1.0946 1.0912 1.0923 1.0959 1.0927 1.0888 1.0919 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 2 2 4 3 3 4 1 1 5 1 1 1 33 33 34 1 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 13 19 19 14 20 20 14 15 15 9 10 17 10 17 17 11 12 18 12 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 6 6 4 5 5 5 6 6 33 34 35 34 35 35 117.9165 125.0068 119.2359 114.8507 124.7999 119.1576 115.113 114.1955 113.7589 113.6604 108.7954 111.5706 106.6183 112.0787 109.1866 108.4212 111.5659 108.7982 106.5482 112.1135 108.4258 109.2147 110.3329 111.0941 110.8607 108.4849 107.5658 108.3918 110.6193 110.1686 110.5937 108.4312 108.3242 108.637 110.5968 110.6055 110.169 108.3044 108.4186 108.68 110.3237 110.8712 111.1112 107.5431 108.4622 108.4174 117.9594 116.2933 125.7465 118.3588 116.1413 125.4991 118.7289 114.1383 127.1326 104.9847 111.0094 111.0165 110.4237 110.4029 108.9691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 15 15 15 13 13 13 19 19 19 7 7 19 19 14 14 14 20 20 20 8 8 20 20 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 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 12 12 12 12 12 12 12 12 12 5 6 33 34 35 9 10 17 9 10 17 4 6 4 6 11 12 18 11 12 18 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 0.1389 -179.994 179.8343 60.509 -60.8616 -159.3293 76.511 -41.6923 32.153 -92.0068 149.7899 6.1525 -174.1529 175.1161 -5.1893 -76.3578 159.4394 41.8058 92.0477 -32.1551 -149.7887 -5.9695 174.3509 -174.7925 5.5279 178.702 -0.9607 -178.702 0.9447 179.1494 -0.5043 179.8375 -0.0104 -179.14 0.5277 -179.8546 -0.0009 178.4892 58.1344 -62.456 -57.6527 -178.0074 61.4022 62.4937 -57.8611 -178.4515 -177.1411 -57.2685 62.8443 60.5674 -179.56 -59.4473 -60.0238 59.8488 179.9616 177.0912 -62.9258 57.2484 -60.5918 59.3911 179.5653 60.0592 -179.9578 -59.7836 -178.4697 62.5029 -58.1385 57.6523 -61.375 177.9836 -62.5408 178.4318 57.7905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00163 0.00264 0.00273 0.00329 0.00334 0.00421 0.00456 0.00523 0.01309 0.01440 0.01514 0.01707 0.02090 0.02202 0.03971 0.03992 0.04451 0.04472 0.04494 0.04513 0.04569 0.04604 0.04653 0.04659 0.04975 0.04993 0.05361 0.05455 0.05507 0.05587 0.06734 0.08353 0.08508 0.11625 0.11693 0.12052 0.12089 0.12422 0.12462 0.12747 0.12771 0.12889 0.13439 0.13495 0.14502 0.14547 0.15085 0.15123 0.17617 0.18542 0.18613 0.18622 0.18917 0.19453 0.19539 0.20527 0.20664 0.23298 0.24072 0.25381 0.26227 0.27736 0.27825 0.28078 0.29337 0.29379 0.31295 0.32406 0.32555 0.32872 0.32894 0.33078 0.33122 0.33385 0.33394 0.33403 0.33542 0.33581 0.33678 0.34119 0.34138 0.34249 0.34263 0.34391 0.35389 0.35515 0.36145 0.38630 0.40376 0.41422 0.45657 0.46933 0.47048 0.52870 0.53542 0.57584 0.58335 0.63164 Angle between quadratic step and forces= 72.19 degrees. 1 2 0.00110251 0.00000095 0.00000048 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.53288 2.70976 2.76451 2.55838 1.90732 2.76540 2.55897 1.90668 2.54255 2.52865 2.55551 2.51378 2.54354 2.51172 2.88958 2.89929 2.06499 2.89894 2.88940 2.06498 2.06420 2.06477 2.07082 2.06759 2.06213 2.06832 2.06744 2.06845 2.06198 2.06407 2.07099 2.06483 2.05755 2.06339 2.06348 2.05803 2.18178 2.08106 2.00452 2.17817 2.07969 2.00910 1.99309 1.98547 1.98375 1.89884 1.94727 1.86084 1.95614 1.90567 1.89231 1.94719 1.89889 1.85962 1.95675 1.89239 1.90616 1.92567 1.93896 1.93488 1.89342 1.87738 1.89179 1.93067 1.92280 1.93022 1.89248 1.89061 1.89607 1.93028 1.93043 1.92281 1.89027 1.89226 1.89682 1.92551 1.93507 1.93926 1.87698 1.89302 1.89224 2.05878 2.02970 2.19469 2.06575 2.02705 2.19037 2.07221 1.99209 2.21888 1.83233 1.93748 1.93760 1.92726 1.92689 1.90187 0.00242 -3.14149 3.13870 1.05608 -1.06224 -2.78082 1.33537 -0.72767 0.56118 -1.60582 2.61433 0.10738 -3.03954 3.05635 -0.09057 -1.33269 2.78274 0.72965 1.60654 -0.56121 -2.61431 -0.10419 3.04300 -3.05071 0.09648 3.11894 -0.01677 -3.11894 0.01649 3.12675 -0.00880 3.13876 -0.00018 -3.12658 0.00921 -3.13906 -0.00002 3.11522 1.01464 -1.09006 -1.00623 -3.10682 1.07167 1.09072 -1.00987 -3.11457 -3.09170 -0.99952 1.09684 1.05710 -3.13391 -1.03755 -1.04761 1.04456 3.14092 3.09082 -1.09826 0.99917 -1.05753 1.03657 3.13401 1.04823 -3.14086 -1.04342 -3.11488 1.09088 -1.01471 1.00622 -1.07120 3.10640 -1.09154 3.11422 1.00863 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00002 0.00001 -0.00003 -0.00007 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00006 -0.00003 0.00015 0.00020 0.00018 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00011 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00004 -0.00004 0.00002 -0.00003 -0.00003 -0.00004 -0.00017 -0.00017 -0.00019 0.00056 0.00056 0.00054 0.00058 0.00044 -0.00013 -0.00027 -0.00049 -0.00044 -0.00046 0.00280 0.00285 0.00284 0.00177 0.00164 -0.00141 -0.00154 -0.00015 0.00000 -0.00021 -0.00007 0.00024 0.00010 0.00001 -0.00006 0.00018 0.00003 -0.00006 0.00000 0.00006 0.00005 0.00005 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00010 0.00010 0.00010 -0.00002 -0.00001 -0.00000 -0.00008 -0.00006 -0.00006 -0.00014 -0.00013 -0.00012 -0.00008 -0.00007 -0.00012 -0.00004 -0.00002 -0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00005 -0.00002 0.00002 0.00001 -0.00003 -0.00007 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00006 -0.00003 0.00015 0.00020 0.00018 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00011 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00004 -0.00004 0.00002 -0.00003 -0.00003 -0.00004 -0.00017 -0.00017 -0.00019 0.00056 0.00056 0.00054 0.00058 0.00044 -0.00013 -0.00027 -0.00049 -0.00044 -0.00046 0.00280 0.00285 0.00284 0.00177 0.00164 -0.00141 -0.00154 -0.00015 0.00000 -0.00021 -0.00007 0.00024 0.00010 0.00001 -0.00006 0.00018 0.00003 -0.00006 0.00000 0.00006 0.00005 0.00005 0.00008 0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00010 0.00010 0.00010 -0.00002 -0.00001 -0.00000 -0.00008 -0.00006 -0.00006 -0.00014 -0.00013 -0.00012 -0.00008 -0.00007 -0.00012 -0.00004 -0.00002 -0.00007 0.00002 0.00003 -0.00002 2.53287 2.70981 2.76449 2.55840 1.90733 2.76537 2.55890 1.90666 2.54255 2.52866 2.55553 2.51376 2.54352 2.51174 2.88958 2.89928 2.06500 2.89892 2.88940 2.06502 2.06421 2.06477 2.07083 2.06760 2.06213 2.06833 2.06745 2.06845 2.06197 2.06408 2.07099 2.06485 2.05755 2.06339 2.06348 2.05800 2.18176 2.08099 2.00449 2.17832 2.07989 2.00928 1.99310 1.98548 1.98376 1.89883 1.94730 1.86085 1.95613 1.90565 1.89231 1.94718 1.89886 1.85973 1.95673 1.89237 1.90613 1.92568 1.93897 1.93490 1.89341 1.87736 1.89177 1.93068 1.92284 1.93025 1.89246 1.89059 1.89604 1.93026 1.93044 1.92282 1.89028 1.89225 1.89682 1.92550 1.93508 1.93930 1.87697 1.89297 1.89225 2.05879 2.02970 2.19468 2.06575 2.02707 2.19036 2.07222 1.99209 2.21888 1.83230 1.93745 1.93757 1.92728 1.92692 1.90191 0.00239 -3.14147 3.13867 1.05605 -1.06227 -2.78099 1.33520 -0.72786 0.56173 -1.60526 2.61486 0.10796 -3.03910 3.05622 -0.09084 -1.33319 2.78230 0.72919 1.60934 -0.55836 -2.61147 -0.10242 3.04464 -3.05211 0.09494 3.11879 -0.01677 -3.11915 0.01642 3.12698 -0.00870 3.13876 -0.00024 -3.12640 0.00924 -3.13912 -0.00001 3.11529 1.01469 -1.09001 -1.00615 -3.10674 1.07174 1.09079 -1.00981 -3.11450 -3.09163 -0.99946 1.09691 1.05717 -3.13385 -1.03748 -1.04751 1.04465 3.14102 3.09080 -1.09828 0.99917 -1.05760 1.03651 3.13395 1.04809 -3.14098 -1.04354 -3.11496 1.09081 -1.01482 1.00619 -1.07122 3.10633 -1.09152 3.11426 1.00862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.004394 0.001102 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.961057e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 728 482 61 61 1155.8581079019 35 35 35 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 -0.0302429771 0.000000 4.533502 0.000000 4.592625 4.622636 0.000000 4.008034 2.313261 2.312058 0.000000 2.297841 4.031473 2.296983 2.391831 0.000000 2.240584 2.293234 4.037131 2.395382 2.381342 0.000000 5.898788 1.462914 4.994763 2.826806 5.028474 3.680900 0.000000 5.948719 4.996835 1.463389 2.827729 3.684860 5.034893 4.935972 0.000000 6.918654 2.433043 6.429014 4.248281 6.341657 4.688979 1.529099 6.336950 0.000000 6.451425 2.478779 5.222918 3.317812 5.463916 4.356444 1.534239 4.994094 2.540800 0.000000 6.494403 5.219780 2.478945 3.314514 4.360128 5.467400 4.986440 1.534055 6.435268 4.568338 0.000000 6.982830 6.432601 2.433391 4.250063 4.693081 6.348479 6.339737 1.529006 7.665485 6.444922 2.541090 0.000000 3.446129 1.353838 3.502168 1.345459 2.677869 1.345981 2.499074 4.170933 3.714022 3.222987 4.548422 5.577883 0.000000 3.488532 3.497434 1.354151 1.338104 1.352318 2.683337 4.162741 2.497426 5.569205 4.544173 3.219321 3.713830 2.253119 0.000000 1.340344 3.472206 3.477701 2.668375 1.330235 1.329145 4.736426 4.742201 5.881007 5.290516 5.295016 5.886935 2.239240 2.246731 0.000000 1.433942 5.819993 4.791466 4.874621 2.653000 3.560847 7.112990 6.241543 8.223044 7.592768 6.847954 7.036518 4.616703 4.004249 2.377475 0.000000 6.076264 2.061211 4.447066 2.535052 4.869110 3.965056 1.092747 4.216631 2.151865 2.146522 4.462335 5.515139 2.665553 3.825527 4.823384 7.170668 0.000000 6.109454 4.451801 2.060706 2.538323 3.966932 4.875553 4.220914 1.092739 5.515137 4.476247 2.146414 2.152137 3.836090 2.662097 4.827784 6.594432 3.363874 0.000000 4.538028 1.009312 5.470353 3.197260 4.539467 2.393875 2.145024 5.956400 2.589912 3.041295 6.148712 7.393305 2.000025 4.252069 3.710592 5.922858 2.934565 5.446681 0.000000 4.617359 5.469635 1.008973 3.195368 2.399225 4.545135 5.953470 2.144364 7.389506 6.149374 3.040753 2.589035 4.255126 2.002869 3.717036 4.507206 5.441878 2.933339 6.252380 0.000000 7.907510 3.386363 6.935232 4.903286 7.143046 5.671397 2.166120 6.618917 1.092327 2.772915 6.621113 7.872670 4.590994 6.235360 6.808866 9.174412 2.506122 5.740732 3.648705 7.928185 0.000000 6.868779 2.682570 6.596640 4.458956 6.400725 4.719398 2.175909 6.596576 1.092628 3.493215 6.931573 7.839423 3.863979 5.709491 5.893797 8.168483 2.487979 5.711266 2.757640 7.532522 1.773084 0.000000 7.023657 2.714810 7.090940 4.825357 6.743901 4.836048 2.175401 7.110746 1.095831 2.811806 7.091206 8.508319 4.066615 6.117177 6.113351 8.392154 3.068857 6.377245 2.492100 8.015271 1.765372 1.774890 0.000000 7.488902 3.423600 5.787508 4.091517 6.346660 5.392003 2.175610 5.291756 2.802125 1.094120 4.763291 6.633346 4.190559 5.302957 6.288115 8.594102 2.488401 4.700028 3.999046 6.739585 2.588262 3.794160 3.181173 0.000000 6.002892 2.717965 4.413729 2.784462 4.797487 4.098490 2.167753 4.199469 3.483703 1.091231 3.623987 5.676537 2.983417 3.841835 4.808231 7.014214 2.479081 3.873184 3.416440 5.292020 3.775041 4.320564 3.802555 1.772808 0.000000 6.572639 2.768635 5.995213 4.016039 5.918523 4.524792 2.175577 5.912028 2.793114 1.094506 5.397988 7.397540 3.625589 5.185875 5.550879 7.779443 3.062208 5.478469 2.984816 6.865063 3.114440 3.804071 2.619196 1.774268 1.775414 0.000000 7.527265 5.785246 3.423580 4.089190 5.395283 6.350051 5.285282 2.175106 6.623810 4.766168 1.094043 2.802374 5.308337 4.186379 6.292251 7.923244 4.686565 2.488152 6.739685 3.998321 6.629631 7.164223 7.334472 4.707541 3.932583 5.653085 0.000000 6.628740 5.990612 2.769531 4.011883 4.529969 5.921858 5.902380 2.175617 7.386625 5.393379 1.094577 2.793319 5.188351 3.623739 5.556281 6.791861 5.463664 3.062274 6.863143 2.985108 7.619418 7.901410 7.971255 5.645338 4.369969 6.110626 1.774041 0.000000 6.030881 4.407719 2.717823 2.778960 4.101260 4.799503 4.187236 2.167537 5.663202 3.619375 1.091151 3.483788 3.843885 2.978360 4.811731 6.563423 3.853630 2.478524 5.289553 3.415959 5.904149 6.253022 6.216708 3.924044 2.610562 4.371881 1.772540 1.775886 0.000000 7.966003 6.939431 3.386621 4.905436 5.675281 7.149777 6.622622 2.165873 7.873014 6.632933 2.773209 1.092261 6.244953 4.589869 6.814566 8.089771 5.741048 2.506589 7.932705 3.647761 7.930162 8.092222 8.761918 6.641615 5.920102 7.632808 2.588632 3.114346 3.775148 0.000000 7.100056 7.092603 2.715639 4.825659 4.841198 6.750220 7.110741 2.175516 8.506301 7.096674 2.812236 1.095918 6.123903 4.067532 6.119755 6.964065 6.374554 3.069204 8.017548 2.491870 8.759153 8.725709 9.284918 7.339325 6.225049 7.978373 3.181573 2.619535 3.802921 1.765134 0.000000 6.934752 6.602828 2.683124 4.462732 4.723299 6.408851 6.603157 2.176066 7.843167 6.944337 3.493515 1.092662 5.719685 3.865182 5.900114 6.938098 5.716516 2.488152 7.538083 2.757208 8.096312 7.865392 8.730570 7.177664 6.269001 7.914402 3.794244 3.804513 4.320622 1.772805 1.775274 0.000000 2.012230 6.545208 5.879918 5.848783 3.715040 4.252028 7.906885 7.328678 8.921652 8.406313 7.908071 8.116265 5.438394 5.059583 3.238825 1.088808 8.046016 7.663613 6.506887 5.581746 9.917027 8.831224 8.998645 9.440615 7.882436 8.496273 8.986179 7.830100 7.584398 9.173720 8.022410 7.993477 0.000000 2.090724 6.079700 4.538339 4.913346 2.640705 3.927253 7.307525 5.994502 8.416525 7.911838 6.814747 6.610125 4.832177 3.925542 2.696298 1.091901 7.211149 6.331455 6.287732 4.171904 9.334288 8.267540 8.708804 8.859362 7.335085 8.229510 7.863623 6.791334 6.677107 7.684275 6.555381 6.363552 1.790946 0.000000 2.090848 6.086308 4.547455 4.911516 2.643648 3.928975 7.284261 5.967384 8.515526 7.556871 6.401029 6.735876 4.833797 3.927670 2.698829 1.091949 7.336892 6.476680 6.273893 4.149287 9.413958 8.586905 8.687405 8.530819 6.854052 7.742310 7.493895 6.192591 6.147595 7.781638 6.525834 6.773131 1.790759 1.777565 0.000000 C10H19N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3665,-2.772,.1501;1.9494,-1.4305,-.205;-1.4417,1.711,-.2232;.3048,.1963,-.1926;-1.9727,-.5151,-.0263;-.2255,-2.133,-.0168;3.0521,-.4692,-.2125;-.5687,2.8854,-.2355;4.2893,-1.1433,-.8066;3.3193,.0936,1.1895;-.0289,3.2014,1.1653;-1.3362,4.0636,-.8359;.6368,-1.1062,-.1342;-1.0119,.4293,-.1436;-1.4994,-1.757,.03;-3.7644,-2.4576,.2081;2.7447,.3539,-.8622;.2759,2.6386,-.8835;2.1513,-2.4114,-.0794;-2.4349,1.8381,-.0991;5.1224,-.4381,-.8489;4.0916,-1.507,-1.8178;4.6054,-1.992,-.1897;4.1119,.8472,1.1576;2.4159,.5597,1.5863;3.63,-.7039,1.8717;.6614,4.0494,1.1295;-.8482,3.4536,1.8459;.5054,2.3386,1.5661;-.6975,4.9485,-.882;-2.2071,4.3166,-.2206;-1.6825,3.8338,-1.8464;-4.2657,-3.4197,.3005;-4.0883,-1.9448,-.6998;-3.9884,-1.8271,1.071; 0.4857329 0.4235396 0.2437319 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= 466 RedAO= T EigKep= 6.94D-06 NBF= 466 NBsUse= 466 1.00D-06 EigRej= -1.00D+00 NBFU= 466 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= 480 480 480 480 480 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -741.783476130413 -741.783476130 1 7.386149297047e+02 -4.039589963593e+03 1.403363692833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324146710 LenY= 11323913904 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5976329241. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 108811 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 1.62D+02 5.47D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 3.49D+01 9.14D-01. 105 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 2.72D-01 6.51D-02. 105 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.36D-03 6.35D-03. 105 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 3.07D-06 2.12D-04. 73 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 3.24D-09 4.54D-06. 23 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 3.57D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 2.47D-14 1.00D-09 XBig12= 4.29D-15 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 624 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.149 0.569 187.433 -0.350 -0.139 118.439 264.534 -4.961 257.827 -3.642 -4.047 173.894 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14258.400S Tue Mar 7 21:10:25 2023 -19.15537 -14.33469 -14.33114 -14.29438 -14.29310 -14.28861 -10.28968 -10.27737 -10.27434 -10.21731 -10.21635 -10.21496 -10.17246 -10.16988 -10.16249 -10.16062 -1.08758 -1.01842 -0.96626 -0.92573 -0.87300 -0.86981 -0.78444 -0.78114 -0.72375 -0.69889 -0.69669 -0.65968 -0.64332 -0.61783 -0.58751 -0.56674 -0.55295 -0.50545 -0.49800 -0.48380 -0.47275 -0.46098 -0.45662 -0.45394 -0.44500 -0.42937 -0.42092 -0.41404 -0.39916 -0.39706 -0.39276 -0.38727 -0.37403 -0.37168 -0.36524 -0.35741 -0.34925 -0.34720 -0.34678 -0.34005 -0.27320 -0.26699 -0.26237 -0.24527 -0.23236 -0.00373 -0.00035 0.00300 0.00671 0.01313 0.02054 0.02356 0.02894 0.03252 0.03620 0.04421 0.05020 0.05111 0.05297 0.06053 0.06186 0.06769 0.07074 0.07689 0.07815 0.08238 0.08758 0.09449 0.09884 0.10581 0.10783 0.10926 0.11120 0.11601 0.12231 0.12920 0.12975 0.13778 0.14370 0.14475 0.14933 0.15333 0.15750 0.16105 0.16600 0.16956 0.17317 0.17626 0.17857 0.18629 0.19013 0.19270 0.19750 0.20457 0.20992 0.21197 0.21657 0.21891 0.22319 0.22787 0.23014 0.23385 0.23824 0.24307 0.24483 0.24636 0.24898 0.25169 0.25393 0.26074 0.26517 0.26625 0.27280 0.27501 0.27632 0.28377 0.28583 0.29143 0.29574 0.29618 0.30140 0.30358 0.31127 0.31663 0.31960 0.32048 0.33336 0.33659 0.34139 0.34418 0.34951 0.35416 0.36722 0.37389 0.38240 0.38732 0.39174 0.39627 0.40022 0.40495 0.40731 0.41991 0.43291 0.44037 0.44798 0.45805 0.46717 0.47544 0.48574 0.49129 0.49806 0.51121 0.51724 0.52222 0.52611 0.54268 0.55471 0.56269 0.56743 0.57360 0.58268 0.58480 0.59297 0.60212 0.61013 0.61990 0.62370 0.63262 0.63576 0.64019 0.64737 0.65142 0.66795 0.67115 0.67515 0.67896 0.69188 0.69474 0.70748 0.70874 0.71482 0.72082 0.73017 0.73955 0.74860 0.75696 0.76050 0.77199 0.77448 0.77786 0.79286 0.79944 0.81247 0.83473 0.84989 0.85626 0.85886 0.87039 0.87766 0.89046 0.90102 0.91207 0.91732 0.93125 0.94846 0.95672 0.97144 0.97998 0.98365 0.99274 1.00295 1.00355 1.01766 1.02114 1.03130 1.03911 1.05175 1.07000 1.08144 1.11646 1.12271 1.13583 1.14569 1.17757 1.18412 1.19025 1.20727 1.21844 1.23074 1.24870 1.25967 1.30028 1.30860 1.32954 1.34400 1.35117 1.35790 1.37426 1.40250 1.40519 1.41518 1.41889 1.44452 1.44854 1.45040 1.45740 1.46013 1.46351 1.46906 1.47623 1.48315 1.48838 1.54093 1.54983 1.55279 1.55503 1.56199 1.57389 1.57824 1.58367 1.58796 1.59313 1.60133 1.60960 1.61191 1.63237 1.63927 1.64818 1.66295 1.66562 1.67494 1.67824 1.68290 1.70482 1.70603 1.72846 1.74552 1.74633 1.75108 1.75757 1.77530 1.79055 1.79469 1.80210 1.80819 1.81787 1.82662 1.84536 1.86160 1.86673 1.90099 1.91294 1.92900 1.93764 1.94392 1.97923 1.98633 1.99508 2.02992 2.04324 2.05179 2.05460 2.09710 2.10070 2.11204 2.12287 2.13235 2.13529 2.14541 2.15643 2.17523 2.20075 2.20367 2.21408 2.24154 2.25798 2.26554 2.30334 2.32602 2.33558 2.35567 2.37034 2.37221 2.40420 2.40986 2.43756 2.44801 2.45714 2.46726 2.47276 2.48707 2.49503 2.50098 2.51372 2.51766 2.51869 2.52736 2.53206 2.53935 2.54475 2.54856 2.55831 2.56352 2.57104 2.59265 2.60054 2.61650 2.62901 2.63267 2.64859 2.65122 2.68885 2.69329 2.70372 2.70606 2.71345 2.72404 2.73061 2.73206 2.74341 2.75099 2.77336 2.79667 2.80876 2.82364 2.84721 2.85330 2.86028 2.87321 2.88028 2.88350 2.89746 2.91909 2.93762 2.94167 2.96108 2.97890 2.98564 2.99733 3.01636 3.05999 3.06977 3.09004 3.15737 3.17698 3.20959 3.24958 3.28969 3.30033 3.34548 3.35772 3.40071 3.49397 3.56824 3.60544 3.66360 3.68123 3.68642 3.74122 3.76528 3.77756 3.77938 3.79135 3.79820 3.81194 3.81545 3.83104 3.83776 3.84054 3.84811 3.93340 3.95827 3.96884 3.97620 3.98742 4.02594 4.10898 4.11017 4.12537 4.30247 4.31119 4.36113 4.50131 4.52912 4.79850 4.83598 4.87934 4.91890 5.01353 5.15197 5.29324 5.32930 5.43868 5.84242 23.80452 23.81707 23.83949 23.90392 23.91878 23.92382 23.96373 23.96814 23.96965 23.99031 35.53293 35.63708 35.69579 35.74639 35.78376 49.98142 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 O N N N N N 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 -0.104927 -0.208414 -0.214876 -0.259311 -0.175128 -0.328794 -0.090413 -0.122011 -0.485285 -0.375928 -0.386687 -0.480606 -0.015306 0.104443 0.219604 -0.155783 0.161466 0.164080 0.289061 0.283363 0.145558 0.149563 0.139374 0.133035 0.148860 0.142304 0.134379 0.141250 0.151368 0.146041 0.138221 0.149234 0.157801 0.152523 0.151942 -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 O N N N N N C C C C C C C C C C -0.104927 0.080647 0.068486 -0.259311 -0.175128 -0.328794 0.071052 0.042069 -0.050790 0.048272 0.040311 -0.047111 -0.015306 0.104443 0.219604 0.306482 -0.00000 2.17386427e-01 1.16197491e+00 1.16837494e-02 2.01148651e+02 5.69237940e-01 1.87432832e+02 -3.50149307e-01 -1.39295233e-01 1.18439255e+02 -3.5408 -0.0006 -0.0005 -0.0005 1.9766 3.2569 33.2676 50.0161 53.2795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2660 50.0161 53.2788 63.2100 78.6977 106.4259 141.9964 165.5174 189.0130 191.6023 219.2103 238.1568 238.8459 241.1590 266.1254 272.2662 294.4800 319.9677 358.2410 411.2789 424.5241 453.1114 466.5520 467.4931 495.4207 499.7589 560.9661 631.8954 709.8930 743.4953 747.0257 748.1589 828.0542 848.3308 863.6785 938.8117 940.3673 947.7757 955.6553 961.4838 973.0670 984.4055 1030.1596 1113.7186 1142.1837 1146.8678 1163.7182 1174.2369 1186.1338 1191.3526 1196.9097 1205.4404 1222.8698 1270.2047 1331.7933 1342.0675 1372.9190 1374.1588 1391.1362 1400.1640 1403.1821 1417.7170 1422.2301 1422.7549 1445.7695 1484.5223 1484.8648 1486.3835 1488.7282 1491.7733 1493.2571 1498.7159 1501.8964 1504.9571 1511.0528 1515.3834 1545.9002 1573.5002 1614.8485 1626.6002 3016.0261 3016.4559 3020.8406 3021.6846 3036.1924 3055.4948 3056.0662 3079.7204 3080.0167 3091.3574 3091.9114 3104.2094 3104.5703 3105.6747 3110.9225 3113.2898 3138.9378 3621.1155 3624.4104 2.7907 3.3766 2.7904 3.5651 3.3723 3.5907 3.3822 1.8742 3.0707 4.4048 2.8948 1.0460 2.7940 1.0720 1.1253 1.2408 2.7008 2.6203 3.0137 3.4562 2.6212 2.6946 2.0764 1.6855 1.2337 1.7531 5.9450 5.6270 6.7516 11.1260 4.4321 11.5535 11.6931 2.7413 2.4763 1.6195 1.2819 1.9612 1.4049 1.4566 1.9708 9.3980 3.3380 3.1929 2.3135 2.0875 2.9691 1.2715 1.8658 2.2094 2.2858 2.1433 2.0557 4.0421 1.4411 1.5855 1.5623 1.3935 1.9915 1.2763 1.2692 1.6885 1.2623 1.2456 1.6634 1.0452 1.0598 1.1141 1.0424 1.0540 1.3574 1.1009 1.0751 1.0832 1.0512 1.0589 3.3665 6.3816 6.2671 4.0898 1.0392 1.0388 1.0380 1.0381 1.0299 1.0846 1.0845 1.0997 1.0996 1.0978 1.0979 1.1025 1.1024 1.1066 1.1005 1.0999 1.1056 1.0768 1.0768 0.0018 0.0050 0.0047 0.0084 0.0123 0.0240 0.0402 0.0303 0.0646 0.0953 0.0820 0.0350 0.0939 0.0367 0.0470 0.0542 0.1380 0.1581 0.2279 0.3444 0.2783 0.3260 0.2663 0.2170 0.1784 0.2580 1.1022 1.3238 2.0047 3.6236 1.4572 3.8102 4.7239 1.1623 1.0883 0.8410 0.6679 1.0380 0.7559 0.7934 1.0995 5.3658 2.0871 2.3334 1.7782 1.6178 2.3690 1.0330 1.5466 1.8476 1.9294 1.8349 1.8112 3.8424 1.5060 1.6825 1.7350 1.5504 2.2708 1.4742 1.4724 1.9995 1.5043 1.4856 2.0486 1.3572 1.3768 1.4503 1.3612 1.3819 1.7834 1.4569 1.4288 1.4455 1.4142 1.4327 4.7402 9.3093 9.6290 6.3755 5.5697 5.5691 5.5810 5.5843 5.5938 5.9658 5.9676 6.1454 6.1460 6.1812 6.1839 6.2593 6.2600 6.2887 6.2750 6.2813 6.4183 8.3190 8.3343 0.3980 4.5180 0.5415 0.0404 0.1436 0.9192 2.0309 0.7710 1.1631 2.9794 1.1072 0.0926 3.6247 0.1765 0.0672 0.0630 0.1433 2.7721 2.8300 2.5987 0.2713 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7-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5O)] 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 0 206.1398999999999 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oldchk=/home/davidvar/Almacen/Triazines/Prometon/gaussian/gas/CONF6/opt-b3lyp-p #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 Prometon/ CONF6 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 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 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 728 482 61 61 1155.8581079019 35 35 35 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 -0.0302429771 0.000000 4.533502 0.000000 4.592625 4.622636 0.000000 4.008034 2.313261 2.312058 0.000000 2.297841 4.031473 2.296983 2.391831 0.000000 2.240584 2.293234 4.037131 2.395382 2.381342 0.000000 5.898788 1.462914 4.994763 2.826806 5.028474 3.680900 0.000000 5.948719 4.996835 1.463389 2.827729 3.684860 5.034893 4.935972 0.000000 6.918654 2.433043 6.429014 4.248281 6.341657 4.688979 1.529099 6.336950 0.000000 6.451425 2.478779 5.222918 3.317812 5.463916 4.356444 1.534239 4.994094 2.540800 0.000000 6.494403 5.219780 2.478945 3.314514 4.360128 5.467400 4.986440 1.534055 6.435268 4.568338 0.000000 6.982830 6.432601 2.433391 4.250063 4.693081 6.348479 6.339737 1.529006 7.665485 6.444922 2.541090 0.000000 3.446129 1.353838 3.502168 1.345459 2.677869 1.345981 2.499074 4.170933 3.714022 3.222987 4.548422 5.577883 0.000000 3.488532 3.497434 1.354151 1.338104 1.352318 2.683337 4.162741 2.497426 5.569205 4.544173 3.219321 3.713830 2.253119 0.000000 1.340344 3.472206 3.477701 2.668375 1.330235 1.329145 4.736426 4.742201 5.881007 5.290516 5.295016 5.886935 2.239240 2.246731 0.000000 1.433942 5.819993 4.791466 4.874621 2.653000 3.560847 7.112990 6.241543 8.223044 7.592768 6.847954 7.036518 4.616703 4.004249 2.377475 0.000000 6.076264 2.061211 4.447066 2.535052 4.869110 3.965056 1.092747 4.216631 2.151865 2.146522 4.462335 5.515139 2.665553 3.825527 4.823384 7.170668 0.000000 6.109454 4.451801 2.060706 2.538323 3.966932 4.875553 4.220914 1.092739 5.515137 4.476247 2.146414 2.152137 3.836090 2.662097 4.827784 6.594432 3.363874 0.000000 4.538028 1.009312 5.470353 3.197260 4.539467 2.393875 2.145024 5.956400 2.589912 3.041295 6.148712 7.393305 2.000025 4.252069 3.710592 5.922858 2.934565 5.446681 0.000000 4.617359 5.469635 1.008973 3.195368 2.399225 4.545135 5.953470 2.144364 7.389506 6.149374 3.040753 2.589035 4.255126 2.002869 3.717036 4.507206 5.441878 2.933339 6.252380 0.000000 7.907510 3.386363 6.935232 4.903286 7.143046 5.671397 2.166120 6.618917 1.092327 2.772915 6.621113 7.872670 4.590994 6.235360 6.808866 9.174412 2.506122 5.740732 3.648705 7.928185 0.000000 6.868779 2.682570 6.596640 4.458956 6.400725 4.719398 2.175909 6.596576 1.092628 3.493215 6.931573 7.839423 3.863979 5.709491 5.893797 8.168483 2.487979 5.711266 2.757640 7.532522 1.773084 0.000000 7.023657 2.714810 7.090940 4.825357 6.743901 4.836048 2.175401 7.110746 1.095831 2.811806 7.091206 8.508319 4.066615 6.117177 6.113351 8.392154 3.068857 6.377245 2.492100 8.015271 1.765372 1.774890 0.000000 7.488902 3.423600 5.787508 4.091517 6.346660 5.392003 2.175610 5.291756 2.802125 1.094120 4.763291 6.633346 4.190559 5.302957 6.288115 8.594102 2.488401 4.700028 3.999046 6.739585 2.588262 3.794160 3.181173 0.000000 6.002892 2.717965 4.413729 2.784462 4.797487 4.098490 2.167753 4.199469 3.483703 1.091231 3.623987 5.676537 2.983417 3.841835 4.808231 7.014214 2.479081 3.873184 3.416440 5.292020 3.775041 4.320564 3.802555 1.772808 0.000000 6.572639 2.768635 5.995213 4.016039 5.918523 4.524792 2.175577 5.912028 2.793114 1.094506 5.397988 7.397540 3.625589 5.185875 5.550879 7.779443 3.062208 5.478469 2.984816 6.865063 3.114440 3.804071 2.619196 1.774268 1.775414 0.000000 7.527265 5.785246 3.423580 4.089190 5.395283 6.350051 5.285282 2.175106 6.623810 4.766168 1.094043 2.802374 5.308337 4.186379 6.292251 7.923244 4.686565 2.488152 6.739685 3.998321 6.629631 7.164223 7.334472 4.707541 3.932583 5.653085 0.000000 6.628740 5.990612 2.769531 4.011883 4.529969 5.921858 5.902380 2.175617 7.386625 5.393379 1.094577 2.793319 5.188351 3.623739 5.556281 6.791861 5.463664 3.062274 6.863143 2.985108 7.619418 7.901410 7.971255 5.645338 4.369969 6.110626 1.774041 0.000000 6.030881 4.407719 2.717823 2.778960 4.101260 4.799503 4.187236 2.167537 5.663202 3.619375 1.091151 3.483788 3.843885 2.978360 4.811731 6.563423 3.853630 2.478524 5.289553 3.415959 5.904149 6.253022 6.216708 3.924044 2.610562 4.371881 1.772540 1.775886 0.000000 7.966003 6.939431 3.386621 4.905436 5.675281 7.149777 6.622622 2.165873 7.873014 6.632933 2.773209 1.092261 6.244953 4.589869 6.814566 8.089771 5.741048 2.506589 7.932705 3.647761 7.930162 8.092222 8.761918 6.641615 5.920102 7.632808 2.588632 3.114346 3.775148 0.000000 7.100056 7.092603 2.715639 4.825659 4.841198 6.750220 7.110741 2.175516 8.506301 7.096674 2.812236 1.095918 6.123903 4.067532 6.119755 6.964065 6.374554 3.069204 8.017548 2.491870 8.759153 8.725709 9.284918 7.339325 6.225049 7.978373 3.181573 2.619535 3.802921 1.765134 0.000000 6.934752 6.602828 2.683124 4.462732 4.723299 6.408851 6.603157 2.176066 7.843167 6.944337 3.493515 1.092662 5.719685 3.865182 5.900114 6.938098 5.716516 2.488152 7.538083 2.757208 8.096312 7.865392 8.730570 7.177664 6.269001 7.914402 3.794244 3.804513 4.320622 1.772805 1.775274 0.000000 2.012230 6.545208 5.879918 5.848783 3.715040 4.252028 7.906885 7.328678 8.921652 8.406313 7.908071 8.116265 5.438394 5.059583 3.238825 1.088808 8.046016 7.663613 6.506887 5.581746 9.917027 8.831224 8.998645 9.440615 7.882436 8.496273 8.986179 7.830100 7.584398 9.173720 8.022410 7.993477 0.000000 2.090724 6.079700 4.538339 4.913346 2.640705 3.927253 7.307525 5.994502 8.416525 7.911838 6.814747 6.610125 4.832177 3.925542 2.696298 1.091901 7.211149 6.331455 6.287732 4.171904 9.334288 8.267540 8.708804 8.859362 7.335085 8.229510 7.863623 6.791334 6.677107 7.684275 6.555381 6.363552 1.790946 0.000000 2.090848 6.086308 4.547455 4.911516 2.643648 3.928975 7.284261 5.967384 8.515526 7.556871 6.401029 6.735876 4.833797 3.927670 2.698829 1.091949 7.336892 6.476680 6.273893 4.149287 9.413958 8.586905 8.687405 8.530819 6.854052 7.742310 7.493895 6.192591 6.147595 7.781638 6.525834 6.773131 1.790759 1.777565 0.000000 C10H19N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3665,-2.772,.1501;1.9494,-1.4305,-.205;-1.4417,1.711,-.2232;.3048,.1963,-.1926;-1.9727,-.5151,-.0263;-.2255,-2.133,-.0168;3.0521,-.4692,-.2125;-.5687,2.8854,-.2355;4.2893,-1.1433,-.8066;3.3193,.0936,1.1895;-.0289,3.2014,1.1653;-1.3362,4.0636,-.8359;.6368,-1.1062,-.1342;-1.0119,.4293,-.1436;-1.4994,-1.757,.03;-3.7644,-2.4576,.2081;2.7447,.3539,-.8622;.2759,2.6386,-.8835;2.1513,-2.4114,-.0794;-2.4349,1.8381,-.0991;5.1224,-.4381,-.8489;4.0916,-1.507,-1.8178;4.6054,-1.992,-.1897;4.1119,.8472,1.1576;2.4159,.5597,1.5863;3.63,-.7039,1.8717;.6614,4.0494,1.1295;-.8482,3.4536,1.8459;.5054,2.3386,1.5661;-.6975,4.9485,-.882;-2.2071,4.3166,-.2206;-1.6825,3.8338,-1.8464;-4.2657,-3.4197,.3005;-4.0883,-1.9448,-.6998;-3.9884,-1.8271,1.071; 0.4857329 0.4235396 0.2437319 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= 466 RedAO= T EigKep= 6.94D-06 NBF= 466 NBsUse= 466 1.00D-06 EigRej= -1.00D+00 NBFU= 466 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= 480 479 479 480 480 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -741.783476130408 -741.783476130 1 7.386149303976e+02 -4.039589965923e+03 1.403363694470e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324146710 LenY= 11323913904 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. PT119.300S Tue Mar 7 21:10:40 2023 -19.15537 -14.33469 -14.33114 -14.29438 -14.29310 -14.28861 -10.28968 -10.27737 -10.27434 -10.21731 -10.21635 -10.21496 -10.17246 -10.16988 -10.16249 -10.16062 -1.08758 -1.01842 -0.96626 -0.92573 -0.87300 -0.86981 -0.78444 -0.78114 -0.72375 -0.69889 -0.69669 -0.65968 -0.64332 -0.61783 -0.58751 -0.56674 -0.55295 -0.50545 -0.49800 -0.48380 -0.47275 -0.46098 -0.45662 -0.45394 -0.44500 -0.42937 -0.42092 -0.41404 -0.39916 -0.39706 -0.39276 -0.38727 -0.37403 -0.37168 -0.36524 -0.35741 -0.34925 -0.34720 -0.34678 -0.34005 -0.27320 -0.26699 -0.26237 -0.24527 -0.23236 -0.00373 -0.00035 0.00300 0.00671 0.01313 0.02054 0.02356 0.02894 0.03252 0.03620 0.04421 0.05020 0.05111 0.05297 0.06053 0.06186 0.06769 0.07074 0.07689 0.07815 0.08238 0.08758 0.09449 0.09884 0.10581 0.10783 0.10926 0.11120 0.11601 0.12231 0.12920 0.12975 0.13778 0.14370 0.14475 0.14933 0.15333 0.15750 0.16105 0.16600 0.16956 0.17317 0.17626 0.17857 0.18629 0.19013 0.19270 0.19750 0.20457 0.20992 0.21197 0.21657 0.21891 0.22319 0.22787 0.23014 0.23385 0.23824 0.24307 0.24483 0.24636 0.24898 0.25169 0.25393 0.26074 0.26517 0.26625 0.27280 0.27501 0.27632 0.28377 0.28583 0.29143 0.29574 0.29618 0.30140 0.30358 0.31127 0.31663 0.31960 0.32048 0.33336 0.33659 0.34139 0.34418 0.34951 0.35416 0.36722 0.37389 0.38240 0.38732 0.39174 0.39627 0.40022 0.40495 0.40731 0.41991 0.43291 0.44037 0.44798 0.45805 0.46717 0.47544 0.48574 0.49129 0.49806 0.51121 0.51724 0.52222 0.52611 0.54268 0.55471 0.56269 0.56743 0.57360 0.58268 0.58480 0.59297 0.60212 0.61013 0.61990 0.62370 0.63262 0.63576 0.64019 0.64737 0.65142 0.66795 0.67115 0.67515 0.67896 0.69188 0.69474 0.70748 0.70874 0.71482 0.72082 0.73017 0.73955 0.74860 0.75696 0.76050 0.77199 0.77448 0.77786 0.79286 0.79944 0.81247 0.83473 0.84989 0.85626 0.85886 0.87039 0.87766 0.89046 0.90102 0.91207 0.91732 0.93125 0.94846 0.95672 0.97144 0.97998 0.98365 0.99274 1.00295 1.00355 1.01766 1.02114 1.03130 1.03911 1.05175 1.07000 1.08144 1.11646 1.12271 1.13583 1.14569 1.17757 1.18412 1.19025 1.20727 1.21844 1.23074 1.24870 1.25967 1.30028 1.30860 1.32954 1.34400 1.35117 1.35790 1.37426 1.40250 1.40519 1.41518 1.41889 1.44452 1.44854 1.45040 1.45740 1.46013 1.46351 1.46906 1.47623 1.48315 1.48838 1.54093 1.54983 1.55279 1.55503 1.56199 1.57389 1.57824 1.58367 1.58796 1.59313 1.60133 1.60960 1.61191 1.63237 1.63927 1.64818 1.66295 1.66562 1.67494 1.67824 1.68290 1.70482 1.70603 1.72846 1.74552 1.74633 1.75108 1.75757 1.77530 1.79055 1.79469 1.80210 1.80819 1.81787 1.82662 1.84536 1.86160 1.86673 1.90099 1.91294 1.92900 1.93764 1.94392 1.97923 1.98633 1.99508 2.02992 2.04324 2.05179 2.05460 2.09710 2.10070 2.11204 2.12287 2.13235 2.13529 2.14541 2.15643 2.17523 2.20075 2.20367 2.21408 2.24154 2.25798 2.26554 2.30334 2.32602 2.33558 2.35567 2.37034 2.37221 2.40420 2.40986 2.43756 2.44801 2.45714 2.46726 2.47276 2.48707 2.49503 2.50098 2.51372 2.51766 2.51869 2.52736 2.53206 2.53935 2.54475 2.54856 2.55831 2.56352 2.57104 2.59265 2.60054 2.61650 2.62901 2.63267 2.64859 2.65122 2.68885 2.69329 2.70372 2.70606 2.71345 2.72404 2.73061 2.73206 2.74341 2.75099 2.77336 2.79667 2.80876 2.82364 2.84721 2.85330 2.86028 2.87321 2.88028 2.88350 2.89746 2.91909 2.93762 2.94167 2.96108 2.97890 2.98564 2.99733 3.01636 3.05999 3.06977 3.09004 3.15737 3.17698 3.20959 3.24958 3.28969 3.30033 3.34548 3.35772 3.40071 3.49397 3.56824 3.60544 3.66360 3.68123 3.68642 3.74122 3.76528 3.77756 3.77938 3.79135 3.79820 3.81194 3.81545 3.83104 3.83776 3.84054 3.84811 3.93340 3.95827 3.96884 3.97620 3.98742 4.02594 4.10898 4.11017 4.12537 4.30247 4.31119 4.36113 4.50131 4.52912 4.79850 4.83598 4.87934 4.91890 5.01353 5.15197 5.29324 5.32930 5.43868 5.84242 23.80452 23.81707 23.83949 23.90392 23.91878 23.92382 23.96373 23.96814 23.96965 23.99031 35.53293 35.63708 35.69579 35.74639 35.78376 49.98142 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 O N N N N N 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 -0.104927 -0.208414 -0.214877 -0.259311 -0.175128 -0.328793 -0.090413 -0.122010 -0.485285 -0.375928 -0.386686 -0.480606 -0.015306 0.104444 0.219604 -0.155783 0.161466 0.164079 0.289061 0.283363 0.145558 0.149563 0.139374 0.133035 0.148860 0.142304 0.134379 0.141250 0.151368 0.146041 0.138221 0.149234 0.157801 0.152523 0.151942 -0.00000 0.5525 2.9534 0.0297 3.0048 -83.0718 -98.2555 -99.7095 -3.2949 -1.1134 -0.7685 10.6071 -4.5765 -6.0306 -3.2949 -1.1134 -0.7685 -26.2948 32.6774 -2.7420 -5.6582 -26.0756 0.2779 -5.4013 -4.3440 -2.5841 -0.9344 -2996.2417 -2776.6315 -369.9420 92.8175 -24.7744 -2.9284 -15.5052 -7.7552 -7.1753 -893.4050 -603.7637 -529.8063 -9.0511 -4.8261 6.1828 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON DAVIDVAR 2023-03-07T00:00:00.000 0 Wavefunction Prometon/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-741.7834761 RMSD=3.174e-09 Dipole=0.6919512,-0.9581783,0.025938 Quadrupole=4.411366,0.1250117,-4.5363777,5.7761342,-0.2447301,0.7052387 PG=C01 [X(C10H19N5O1)] 0 -0.3533286429 3.5586914385 0.0324084965 0 -2.3647951491 -0.5003488991 -0.1431911279 0 2.2468652611 -0.2138812291 -0.2820581942 0 -0.0529960902 -0.4319478662 -0.1888112699 0 1.0054903414 1.7117276437 -0.1172884784 0 -1.3701609642 1.5636506472 -0.0455613958 0 -2.4287963771 -1.9612801959 -0.1019487451 0 2.4953700913 -1.6557385048 -0.2537653747 0 -3.7840041343 -2.4106905336 -0.6492942654 0 -2.171514277 -2.4974503091 1.312341086 0 2.3860718593 -2.2189538514 1.1689674291 0 3.8630968258 -1.9323334058 -0.8788082075 0 -1.223701647 0.2279323351 -0.1234823229 0 1.0244228086 0.3615784235 -0.1914702162 0 -0.2187021166 2.2275502352 -0.0479740179 0 0.8391320516 4.3550673235 0.0359662346 0 -1.6365737032 -2.3274919604 -0.7594961035 0 1.7189651433 -2.1175018878 -0.8686220211 0 -3.2113073372 0.0339964352 -0.0143398288 0 3.0263999455 0.4210631137 -0.1972193925 0 -3.8484346001 -3.5011017389 -0.6548088733 0 -3.9354859338 -2.0495494264 -1.6693266605 0 -4.6015839965 -2.034238808 -0.0242392734 0 -2.1728017532 -3.5915645364 1.315767134 0 -1.2018117993 -2.1524450981 1.6748789871 0 -2.9467131951 -2.150269921 2.0026127981 0 2.5235436518 -3.3043171931 1.1648542212 0 3.1497628772 -1.7781648377 1.8174884348 0 1.4026606267 -1.9975823097 1.5867092953 0 4.0626149239 -3.0060942962 -0.8950824343 0 4.6613256072 -1.456793904 -0.2976626944 0 3.9109091493 -1.5559351486 -1.9034780847 0 0.4901574468 5.3842130675 0.1036299441 0 1.411843926 4.2064863533 -0.8817339695 0 1.4709751879 4.1102790171 0.8922401208 Gaussian 16 7-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3533,3.5587,.0324;-2.3648,-.5003,-.1432;2.2469,-.2139,-.2821;-.053,-.4319,-.1888;1.0055,1.7117,-.1173;-1.3702,1.5637,-.0456;-2.4288,-1.9613,-.1019;2.4954,-1.6557,-.2538;-3.784,-2.4107,-.6493;-2.1715,-2.4975,1.3123;2.3861,-2.219,1.169;3.8631,-1.9323,-.8788;-1.2237,.2279,-.1235;1.0244,.3616,-.1915;-.2187,2.2275,-.048;.8391,4.3551,.036;-1.6366,-2.3275,-.7595;1.719,-2.1175,-.8686;-3.2113,.034,-.0143;3.0264,.4211,-.1972;-3.8484,-3.5011,-.6548;-3.9355,-2.0495,-1.6693;-4.6016,-2.0342,-.0242;-2.1728,-3.5916,1.3158;-1.2018,-2.1524,1.6749;-2.9467,-2.1503,2.0026;2.5235,-3.3043,1.1649;3.1498,-1.7782,1.8175;1.4027,-1.9976,1.5867;4.0626,-3.0061,-.8951;4.6613,-1.4568,-.2977;3.9109,-1.5559,-1.9035;.4902,5.3842,.1036;1.4118,4.2065,-.8817;1.471,4.1103,.8922; oldchk=/home/davidvar/Almacen/Triazines/Prometon/gaussian/gas/CONF6/opt-b3lyp-p #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 Prometon/ CONF6 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 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 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 728 482 61 61 1155.8581079019 35 35 35 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 -0.0302429771 0.000000 4.533502 0.000000 4.592625 4.622636 0.000000 4.008034 2.313261 2.312058 0.000000 2.297841 4.031473 2.296983 2.391831 0.000000 2.240584 2.293234 4.037131 2.395382 2.381342 0.000000 5.898788 1.462914 4.994763 2.826806 5.028474 3.680900 0.000000 5.948719 4.996835 1.463389 2.827729 3.684860 5.034893 4.935972 0.000000 6.918654 2.433043 6.429014 4.248281 6.341657 4.688979 1.529099 6.336950 0.000000 6.451425 2.478779 5.222918 3.317812 5.463916 4.356444 1.534239 4.994094 2.540800 0.000000 6.494403 5.219780 2.478945 3.314514 4.360128 5.467400 4.986440 1.534055 6.435268 4.568338 0.000000 6.982830 6.432601 2.433391 4.250063 4.693081 6.348479 6.339737 1.529006 7.665485 6.444922 2.541090 0.000000 3.446129 1.353838 3.502168 1.345459 2.677869 1.345981 2.499074 4.170933 3.714022 3.222987 4.548422 5.577883 0.000000 3.488532 3.497434 1.354151 1.338104 1.352318 2.683337 4.162741 2.497426 5.569205 4.544173 3.219321 3.713830 2.253119 0.000000 1.340344 3.472206 3.477701 2.668375 1.330235 1.329145 4.736426 4.742201 5.881007 5.290516 5.295016 5.886935 2.239240 2.246731 0.000000 1.433942 5.819993 4.791466 4.874621 2.653000 3.560847 7.112990 6.241543 8.223044 7.592768 6.847954 7.036518 4.616703 4.004249 2.377475 0.000000 6.076264 2.061211 4.447066 2.535052 4.869110 3.965056 1.092747 4.216631 2.151865 2.146522 4.462335 5.515139 2.665553 3.825527 4.823384 7.170668 0.000000 6.109454 4.451801 2.060706 2.538323 3.966932 4.875553 4.220914 1.092739 5.515137 4.476247 2.146414 2.152137 3.836090 2.662097 4.827784 6.594432 3.363874 0.000000 4.538028 1.009312 5.470353 3.197260 4.539467 2.393875 2.145024 5.956400 2.589912 3.041295 6.148712 7.393305 2.000025 4.252069 3.710592 5.922858 2.934565 5.446681 0.000000 4.617359 5.469635 1.008973 3.195368 2.399225 4.545135 5.953470 2.144364 7.389506 6.149374 3.040753 2.589035 4.255126 2.002869 3.717036 4.507206 5.441878 2.933339 6.252380 0.000000 7.907510 3.386363 6.935232 4.903286 7.143046 5.671397 2.166120 6.618917 1.092327 2.772915 6.621113 7.872670 4.590994 6.235360 6.808866 9.174412 2.506122 5.740732 3.648705 7.928185 0.000000 6.868779 2.682570 6.596640 4.458956 6.400725 4.719398 2.175909 6.596576 1.092628 3.493215 6.931573 7.839423 3.863979 5.709491 5.893797 8.168483 2.487979 5.711266 2.757640 7.532522 1.773084 0.000000 7.023657 2.714810 7.090940 4.825357 6.743901 4.836048 2.175401 7.110746 1.095831 2.811806 7.091206 8.508319 4.066615 6.117177 6.113351 8.392154 3.068857 6.377245 2.492100 8.015271 1.765372 1.774890 0.000000 7.488902 3.423600 5.787508 4.091517 6.346660 5.392003 2.175610 5.291756 2.802125 1.094120 4.763291 6.633346 4.190559 5.302957 6.288115 8.594102 2.488401 4.700028 3.999046 6.739585 2.588262 3.794160 3.181173 0.000000 6.002892 2.717965 4.413729 2.784462 4.797487 4.098490 2.167753 4.199469 3.483703 1.091231 3.623987 5.676537 2.983417 3.841835 4.808231 7.014214 2.479081 3.873184 3.416440 5.292020 3.775041 4.320564 3.802555 1.772808 0.000000 6.572639 2.768635 5.995213 4.016039 5.918523 4.524792 2.175577 5.912028 2.793114 1.094506 5.397988 7.397540 3.625589 5.185875 5.550879 7.779443 3.062208 5.478469 2.984816 6.865063 3.114440 3.804071 2.619196 1.774268 1.775414 0.000000 7.527265 5.785246 3.423580 4.089190 5.395283 6.350051 5.285282 2.175106 6.623810 4.766168 1.094043 2.802374 5.308337 4.186379 6.292251 7.923244 4.686565 2.488152 6.739685 3.998321 6.629631 7.164223 7.334472 4.707541 3.932583 5.653085 0.000000 6.628740 5.990612 2.769531 4.011883 4.529969 5.921858 5.902380 2.175617 7.386625 5.393379 1.094577 2.793319 5.188351 3.623739 5.556281 6.791861 5.463664 3.062274 6.863143 2.985108 7.619418 7.901410 7.971255 5.645338 4.369969 6.110626 1.774041 0.000000 6.030881 4.407719 2.717823 2.778960 4.101260 4.799503 4.187236 2.167537 5.663202 3.619375 1.091151 3.483788 3.843885 2.978360 4.811731 6.563423 3.853630 2.478524 5.289553 3.415959 5.904149 6.253022 6.216708 3.924044 2.610562 4.371881 1.772540 1.775886 0.000000 7.966003 6.939431 3.386621 4.905436 5.675281 7.149777 6.622622 2.165873 7.873014 6.632933 2.773209 1.092261 6.244953 4.589869 6.814566 8.089771 5.741048 2.506589 7.932705 3.647761 7.930162 8.092222 8.761918 6.641615 5.920102 7.632808 2.588632 3.114346 3.775148 0.000000 7.100056 7.092603 2.715639 4.825659 4.841198 6.750220 7.110741 2.175516 8.506301 7.096674 2.812236 1.095918 6.123903 4.067532 6.119755 6.964065 6.374554 3.069204 8.017548 2.491870 8.759153 8.725709 9.284918 7.339325 6.225049 7.978373 3.181573 2.619535 3.802921 1.765134 0.000000 6.934752 6.602828 2.683124 4.462732 4.723299 6.408851 6.603157 2.176066 7.843167 6.944337 3.493515 1.092662 5.719685 3.865182 5.900114 6.938098 5.716516 2.488152 7.538083 2.757208 8.096312 7.865392 8.730570 7.177664 6.269001 7.914402 3.794244 3.804513 4.320622 1.772805 1.775274 0.000000 2.012230 6.545208 5.879918 5.848783 3.715040 4.252028 7.906885 7.328678 8.921652 8.406313 7.908071 8.116265 5.438394 5.059583 3.238825 1.088808 8.046016 7.663613 6.506887 5.581746 9.917027 8.831224 8.998645 9.440615 7.882436 8.496273 8.986179 7.830100 7.584398 9.173720 8.022410 7.993477 0.000000 2.090724 6.079700 4.538339 4.913346 2.640705 3.927253 7.307525 5.994502 8.416525 7.911838 6.814747 6.610125 4.832177 3.925542 2.696298 1.091901 7.211149 6.331455 6.287732 4.171904 9.334288 8.267540 8.708804 8.859362 7.335085 8.229510 7.863623 6.791334 6.677107 7.684275 6.555381 6.363552 1.790946 0.000000 2.090848 6.086308 4.547455 4.911516 2.643648 3.928975 7.284261 5.967384 8.515526 7.556871 6.401029 6.735876 4.833797 3.927670 2.698829 1.091949 7.336892 6.476680 6.273893 4.149287 9.413958 8.586905 8.687405 8.530819 6.854052 7.742310 7.493895 6.192591 6.147595 7.781638 6.525834 6.773131 1.790759 1.777565 0.000000 C10H19N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3665,-2.772,.1501;1.9494,-1.4305,-.205;-1.4417,1.711,-.2232;.3048,.1963,-.1926;-1.9727,-.5151,-.0263;-.2255,-2.133,-.0168;3.0521,-.4692,-.2125;-.5687,2.8854,-.2355;4.2893,-1.1433,-.8066;3.3193,.0936,1.1895;-.0289,3.2014,1.1653;-1.3362,4.0636,-.8359;.6368,-1.1062,-.1342;-1.0119,.4293,-.1436;-1.4994,-1.757,.03;-3.7644,-2.4576,.2081;2.7447,.3539,-.8622;.2759,2.6386,-.8835;2.1513,-2.4114,-.0794;-2.4349,1.8381,-.0991;5.1224,-.4381,-.8489;4.0916,-1.507,-1.8178;4.6054,-1.992,-.1897;4.1119,.8472,1.1576;2.4159,.5597,1.5863;3.63,-.7039,1.8717;.6614,4.0494,1.1295;-.8482,3.4536,1.8459;.5054,2.3386,1.5661;-.6975,4.9485,-.882;-2.2071,4.3166,-.2206;-1.6825,3.8338,-1.8464;-4.2657,-3.4197,.3005;-4.0883,-1.9448,-.6998;-3.9884,-1.8271,1.071; 0.4857329 0.4235396 0.2437319 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= 466 RedAO= T EigKep= 6.94D-06 NBF= 466 NBsUse= 466 1.00D-06 EigRej= -1.00D+00 NBFU= 466 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= 480 479 479 480 480 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -741.783476130407 -741.783476130 1 7.386149303976e+02 -4.039589965923e+03 1.403363694470e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324146710 LenY= 11323913904 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 5.3750 230.67 0.0134 0.000 57 63 -0.10707 60 63 0.28725 60 64 -0.10023 61 62 0.36497 61 63 0.18829 61 64 0.44579 -741.585947405 2 Singlet-A 5.5707 222.56 0.0011 0.000 61 62 0.55888 61 63 -0.23815 61 64 -0.27130 3 Singlet-A 5.7620 215.18 0.1035 0.000 59 63 0.16531 60 62 -0.26181 60 64 0.13808 61 63 0.43774 61 64 -0.25003 61 65 0.29619 4 Singlet-A 5.7775 214.60 0.0089 0.000 58 62 -0.14643 58 63 -0.32719 59 63 -0.28834 59 64 0.44613 59 65 0.12639 60 62 -0.10816 60 63 0.12863 61 65 0.11511 5 Singlet-A 5.7956 213.93 0.0654 0.000 58 63 -0.15486 59 63 -0.12522 60 62 0.38216 60 64 0.10682 61 63 0.36485 61 64 -0.15279 61 65 -0.31326 6 Singlet-A 5.8390 212.34 0.0176 0.000 59 62 0.31359 59 63 0.44822 59 64 0.30690 60 63 -0.18727 61 65 -0.15799 7 Singlet-A 5.9217 209.37 0.0338 0.000 58 62 0.21557 58 63 0.39211 58 64 0.14961 59 63 -0.27150 59 64 0.21363 60 62 -0.18952 61 63 0.17966 61 65 -0.20821 8 Singlet-A 5.9702 207.67 0.0080 0.000 58 62 0.10204 58 63 0.24195 59 64 0.16135 60 62 0.42475 61 64 -0.12793 61 65 0.37937 61 66 0.18845 9 Singlet-A 6.0109 206.27 0.0571 0.000 58 62 0.10643 58 63 -0.20503 58 64 0.40009 59 63 0.11713 60 64 -0.32348 60 65 -0.10630 61 64 -0.10335 61 66 0.28965 10 Singlet-A 6.0465 205.05 0.0043 0.000 58 63 0.13847 58 64 -0.23855 60 62 -0.13029 60 63 0.15790 60 64 0.20064 61 62 -0.11915 61 65 -0.12527 61 66 0.50562 61 68 -0.11653 PT8096.400S Tue Mar 7 21:27:34 2023 -19.15537 -14.33469 -14.33114 -14.29438 -14.29310 -14.28861 -10.28968 -10.27737 -10.27434 -10.21731 -10.21635 -10.21496 -10.17246 -10.16988 -10.16249 -10.16062 -1.08758 -1.01842 -0.96626 -0.92573 -0.87300 -0.86981 -0.78444 -0.78114 -0.72375 -0.69889 -0.69669 -0.65968 -0.64332 -0.61783 -0.58751 -0.56674 -0.55295 -0.50545 -0.49800 -0.48380 -0.47275 -0.46098 -0.45662 -0.45394 -0.44500 -0.42937 -0.42092 -0.41404 -0.39916 -0.39706 -0.39276 -0.38727 -0.37403 -0.37168 -0.36524 -0.35741 -0.34925 -0.34720 -0.34678 -0.34005 -0.27320 -0.26699 -0.26237 -0.24527 -0.23236 -0.00373 -0.00035 0.00300 0.00671 0.01313 0.02054 0.02356 0.02894 0.03252 0.03620 0.04421 0.05020 0.05111 0.05297 0.06053 0.06186 0.06769 0.07074 0.07689 0.07815 0.08238 0.08758 0.09449 0.09884 0.10581 0.10783 0.10926 0.11120 0.11601 0.12231 0.12920 0.12975 0.13778 0.14370 0.14475 0.14933 0.15333 0.15750 0.16105 0.16600 0.16956 0.17317 0.17626 0.17857 0.18629 0.19013 0.19270 0.19750 0.20457 0.20992 0.21197 0.21657 0.21891 0.22319 0.22787 0.23014 0.23385 0.23824 0.24307 0.24483 0.24636 0.24898 0.25169 0.25393 0.26074 0.26517 0.26625 0.27280 0.27501 0.27632 0.28377 0.28583 0.29143 0.29574 0.29618 0.30140 0.30358 0.31127 0.31663 0.31960 0.32048 0.33336 0.33659 0.34139 0.34418 0.34951 0.35416 0.36722 0.37389 0.38240 0.38732 0.39174 0.39627 0.40022 0.40495 0.40731 0.41991 0.43291 0.44037 0.44798 0.45805 0.46717 0.47544 0.48574 0.49129 0.49806 0.51121 0.51724 0.52222 0.52611 0.54268 0.55471 0.56269 0.56743 0.57360 0.58268 0.58480 0.59297 0.60212 0.61013 0.61990 0.62370 0.63262 0.63576 0.64019 0.64737 0.65142 0.66795 0.67115 0.67515 0.67896 0.69188 0.69474 0.70748 0.70874 0.71482 0.72082 0.73017 0.73955 0.74860 0.75696 0.76050 0.77199 0.77448 0.77786 0.79286 0.79944 0.81247 0.83473 0.84989 0.85626 0.85886 0.87039 0.87766 0.89046 0.90102 0.91207 0.91732 0.93125 0.94846 0.95672 0.97144 0.97998 0.98365 0.99274 1.00295 1.00355 1.01766 1.02114 1.03130 1.03911 1.05175 1.07000 1.08144 1.11646 1.12271 1.13583 1.14569 1.17757 1.18412 1.19025 1.20727 1.21844 1.23074 1.24870 1.25967 1.30028 1.30860 1.32954 1.34400 1.35117 1.35790 1.37426 1.40250 1.40519 1.41518 1.41889 1.44452 1.44854 1.45040 1.45740 1.46013 1.46351 1.46906 1.47623 1.48315 1.48838 1.54093 1.54983 1.55279 1.55503 1.56199 1.57389 1.57824 1.58367 1.58796 1.59313 1.60133 1.60960 1.61191 1.63237 1.63927 1.64818 1.66295 1.66562 1.67494 1.67824 1.68290 1.70482 1.70603 1.72846 1.74552 1.74633 1.75108 1.75757 1.77530 1.79055 1.79469 1.80210 1.80819 1.81787 1.82662 1.84536 1.86160 1.86673 1.90099 1.91294 1.92900 1.93764 1.94392 1.97923 1.98633 1.99508 2.02992 2.04324 2.05179 2.05460 2.09710 2.10070 2.11204 2.12287 2.13235 2.13529 2.14541 2.15643 2.17523 2.20075 2.20367 2.21408 2.24154 2.25798 2.26554 2.30334 2.32602 2.33558 2.35567 2.37034 2.37221 2.40420 2.40986 2.43756 2.44801 2.45714 2.46726 2.47276 2.48707 2.49503 2.50098 2.51372 2.51766 2.51869 2.52736 2.53206 2.53935 2.54475 2.54856 2.55831 2.56352 2.57104 2.59265 2.60054 2.61650 2.62901 2.63267 2.64859 2.65122 2.68885 2.69329 2.70372 2.70606 2.71345 2.72404 2.73061 2.73206 2.74341 2.75099 2.77336 2.79667 2.80876 2.82364 2.84721 2.85330 2.86028 2.87321 2.88028 2.88350 2.89746 2.91909 2.93762 2.94167 2.96108 2.97890 2.98564 2.99733 3.01636 3.05999 3.06977 3.09004 3.15737 3.17698 3.20959 3.24958 3.28969 3.30033 3.34548 3.35772 3.40071 3.49397 3.56824 3.60544 3.66360 3.68123 3.68642 3.74122 3.76528 3.77756 3.77938 3.79135 3.79820 3.81194 3.81545 3.83104 3.83776 3.84054 3.84811 3.93340 3.95827 3.96884 3.97620 3.98742 4.02594 4.10898 4.11017 4.12537 4.30247 4.31119 4.36113 4.50131 4.52912 4.79850 4.83598 4.87934 4.91890 5.01353 5.15197 5.29324 5.32930 5.43868 5.84242 23.80452 23.81707 23.83949 23.90392 23.91878 23.92382 23.96373 23.96814 23.96965 23.99031 35.53293 35.63708 35.69579 35.74639 35.78376 49.98142 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 O N N N N N 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 -0.104927 -0.208414 -0.214877 -0.259311 -0.175128 -0.328793 -0.090413 -0.122010 -0.485285 -0.375928 -0.386686 -0.480606 -0.015306 0.104444 0.219604 -0.155783 0.161466 0.164079 0.289061 0.283363 0.145558 0.149563 0.139374 0.133035 0.148860 0.142304 0.134379 0.141250 0.151368 0.146041 0.138221 0.149234 0.157801 0.152523 0.151942 -0.00000 0.5525 2.9534 0.0297 3.0048 -83.0718 -98.2555 -99.7095 -3.2949 -1.1134 -0.7685 10.6071 -4.5765 -6.0306 -3.2949 -1.1134 -0.7685 -26.2948 32.6774 -2.7420 -5.6582 -26.0756 0.2779 -5.4013 -4.3440 -2.5841 -0.9344 -2996.2417 -2776.6315 -369.9420 92.8175 -24.7744 -2.9284 -15.5052 -7.7552 -7.1753 -893.4050 -603.7637 -529.8063 -9.0511 -4.8261 6.1828 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON DAVIDVAR 2023-03-07T00:00:00.000 0 Electronic spectrum Prometon/ CONF6gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-741.7834761 RMSD=3.169e-09 PG=C01 [X(C10H19N5O1)] 0 -0.3533286429 3.5586914385 0.0324084965 0 -2.3647951491 -0.5003488991 -0.1431911279 0 2.2468652611 -0.2138812291 -0.2820581942 0 -0.0529960902 -0.4319478662 -0.1888112699 0 1.0054903414 1.7117276437 -0.1172884784 0 -1.3701609642 1.5636506472 -0.0455613958 0 -2.4287963771 -1.9612801959 -0.1019487451 0 2.4953700913 -1.6557385048 -0.2537653747 0 -3.7840041343 -2.4106905336 -0.6492942654 0 -2.171514277 -2.4974503091 1.312341086 0 2.3860718593 -2.2189538514 1.1689674291 0 3.8630968258 -1.9323334058 -0.8788082075 0 -1.223701647 0.2279323351 -0.1234823229 0 1.0244228086 0.3615784235 -0.1914702162 0 -0.2187021166 2.2275502352 -0.0479740179 0 0.8391320516 4.3550673235 0.0359662346 0 -1.6365737032 -2.3274919604 -0.7594961035 0 1.7189651433 -2.1175018878 -0.8686220211 0 -3.2113073372 0.0339964352 -0.0143398288 0 3.0263999455 0.4210631137 -0.1972193925 0 -3.8484346001 -3.5011017389 -0.6548088733 0 -3.9354859338 -2.0495494264 -1.6693266605 0 -4.6015839965 -2.034238808 -0.0242392734 0 -2.1728017532 -3.5915645364 1.315767134 0 -1.2018117993 -2.1524450981 1.6748789871 0 -2.9467131951 -2.150269921 2.0026127981 0 2.5235436518 -3.3043171931 1.1648542212 0 3.1497628772 -1.7781648377 1.8174884348 0 1.4026606267 -1.9975823097 1.5867092953 0 4.0626149239 -3.0060942962 -0.8950824343 0 4.6613256072 -1.456793904 -0.2976626944 0 3.9109091493 -1.5559351486 -1.9034780847 0 0.4901574468 5.3842130675 0.1036299441 0 1.411843926 4.2064863533 -0.8817339695 0 1.4709751879 4.1102790171 0.8922401208 Gaussian 16 7-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C10H19N5O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3533,3.5587,.0324;-2.3648,-.5003,-.1432;2.2469,-.2139,-.2821;-.053,-.4319,-.1888;1.0055,1.7117,-.1173;-1.3702,1.5637,-.0456;-2.4288,-1.9613,-.1019;2.4954,-1.6557,-.2538;-3.784,-2.4107,-.6493;-2.1715,-2.4975,1.3123;2.3861,-2.219,1.169;3.8631,-1.9323,-.8788;-1.2237,.2279,-.1235;1.0244,.3616,-.1915;-.2187,2.2275,-.048;.8391,4.3551,.036;-1.6366,-2.3275,-.7595;1.719,-2.1175,-.8686;-3.2113,.034,-.0143;3.0264,.4211,-.1972;-3.8484,-3.5011,-.6548;-3.9355,-2.0495,-1.6693;-4.6016,-2.0342,-.0242;-2.1728,-3.5916,1.3158;-1.2018,-2.1524,1.6749;-2.9467,-2.1503,2.0026;2.5235,-3.3043,1.1649;3.1498,-1.7782,1.8175;1.4027,-1.9976,1.5867;4.0626,-3.0061,-.8951;4.6613,-1.4568,-.2977;3.9109,-1.5559,-1.9035;.4902,5.3842,.1036;1.4118,4.2065,-.8817;1.471,4.1103,.8922; oldchk=/home/davidvar/Almacen/Triazines/Prometon/gaussian/gas/CONF6/opt-b3lyp-p #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 Prometon/ CONF6 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 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 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 891 A 795 A 795 1137 891 61 61 1155.8581079019 35 35 35 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 -0.0302429771 0.000000 4.533502 0.000000 4.592625 4.622636 0.000000 4.008034 2.313261 2.312058 0.000000 2.297841 4.031473 2.296983 2.391831 0.000000 2.240584 2.293234 4.037131 2.395382 2.381342 0.000000 5.898788 1.462914 4.994763 2.826806 5.028474 3.680900 0.000000 5.948719 4.996835 1.463389 2.827729 3.684860 5.034893 4.935972 0.000000 6.918654 2.433043 6.429014 4.248281 6.341657 4.688979 1.529099 6.336950 0.000000 6.451425 2.478779 5.222918 3.317812 5.463916 4.356444 1.534239 4.994094 2.540800 0.000000 6.494403 5.219780 2.478945 3.314514 4.360128 5.467400 4.986440 1.534055 6.435268 4.568338 0.000000 6.982830 6.432601 2.433391 4.250063 4.693081 6.348479 6.339737 1.529006 7.665485 6.444922 2.541090 0.000000 3.446129 1.353838 3.502168 1.345459 2.677869 1.345981 2.499074 4.170933 3.714022 3.222987 4.548422 5.577883 0.000000 3.488532 3.497434 1.354151 1.338104 1.352318 2.683337 4.162741 2.497426 5.569205 4.544173 3.219321 3.713830 2.253119 0.000000 1.340344 3.472206 3.477701 2.668375 1.330235 1.329145 4.736426 4.742201 5.881007 5.290516 5.295016 5.886935 2.239240 2.246731 0.000000 1.433942 5.819993 4.791466 4.874621 2.653000 3.560847 7.112990 6.241543 8.223044 7.592768 6.847954 7.036518 4.616703 4.004249 2.377475 0.000000 6.076264 2.061211 4.447066 2.535052 4.869110 3.965056 1.092747 4.216631 2.151865 2.146522 4.462335 5.515139 2.665553 3.825527 4.823384 7.170668 0.000000 6.109454 4.451801 2.060706 2.538323 3.966932 4.875553 4.220914 1.092739 5.515137 4.476247 2.146414 2.152137 3.836090 2.662097 4.827784 6.594432 3.363874 0.000000 4.538028 1.009312 5.470353 3.197260 4.539467 2.393875 2.145024 5.956400 2.589912 3.041295 6.148712 7.393305 2.000025 4.252069 3.710592 5.922858 2.934565 5.446681 0.000000 4.617359 5.469635 1.008973 3.195368 2.399225 4.545135 5.953470 2.144364 7.389506 6.149374 3.040753 2.589035 4.255126 2.002869 3.717036 4.507206 5.441878 2.933339 6.252380 0.000000 7.907510 3.386363 6.935232 4.903286 7.143046 5.671397 2.166120 6.618917 1.092327 2.772915 6.621113 7.872670 4.590994 6.235360 6.808866 9.174412 2.506122 5.740732 3.648705 7.928185 0.000000 6.868779 2.682570 6.596640 4.458956 6.400725 4.719398 2.175909 6.596576 1.092628 3.493215 6.931573 7.839423 3.863979 5.709491 5.893797 8.168483 2.487979 5.711266 2.757640 7.532522 1.773084 0.000000 7.023657 2.714810 7.090940 4.825357 6.743901 4.836048 2.175401 7.110746 1.095831 2.811806 7.091206 8.508319 4.066615 6.117177 6.113351 8.392154 3.068857 6.377245 2.492100 8.015271 1.765372 1.774890 0.000000 7.488902 3.423600 5.787508 4.091517 6.346660 5.392003 2.175610 5.291756 2.802125 1.094120 4.763291 6.633346 4.190559 5.302957 6.288115 8.594102 2.488401 4.700028 3.999046 6.739585 2.588262 3.794160 3.181173 0.000000 6.002892 2.717965 4.413729 2.784462 4.797487 4.098490 2.167753 4.199469 3.483703 1.091231 3.623987 5.676537 2.983417 3.841835 4.808231 7.014214 2.479081 3.873184 3.416440 5.292020 3.775041 4.320564 3.802555 1.772808 0.000000 6.572639 2.768635 5.995213 4.016039 5.918523 4.524792 2.175577 5.912028 2.793114 1.094506 5.397988 7.397540 3.625589 5.185875 5.550879 7.779443 3.062208 5.478469 2.984816 6.865063 3.114440 3.804071 2.619196 1.774268 1.775414 0.000000 7.527265 5.785246 3.423580 4.089190 5.395283 6.350051 5.285282 2.175106 6.623810 4.766168 1.094043 2.802374 5.308337 4.186379 6.292251 7.923244 4.686565 2.488152 6.739685 3.998321 6.629631 7.164223 7.334472 4.707541 3.932583 5.653085 0.000000 6.628740 5.990612 2.769531 4.011883 4.529969 5.921858 5.902380 2.175617 7.386625 5.393379 1.094577 2.793319 5.188351 3.623739 5.556281 6.791861 5.463664 3.062274 6.863143 2.985108 7.619418 7.901410 7.971255 5.645338 4.369969 6.110626 1.774041 0.000000 6.030881 4.407719 2.717823 2.778960 4.101260 4.799503 4.187236 2.167537 5.663202 3.619375 1.091151 3.483788 3.843885 2.978360 4.811731 6.563423 3.853630 2.478524 5.289553 3.415959 5.904149 6.253022 6.216708 3.924044 2.610562 4.371881 1.772540 1.775886 0.000000 7.966003 6.939431 3.386621 4.905436 5.675281 7.149777 6.622622 2.165873 7.873014 6.632933 2.773209 1.092261 6.244953 4.589869 6.814566 8.089771 5.741048 2.506589 7.932705 3.647761 7.930162 8.092222 8.761918 6.641615 5.920102 7.632808 2.588632 3.114346 3.775148 0.000000 7.100056 7.092603 2.715639 4.825659 4.841198 6.750220 7.110741 2.175516 8.506301 7.096674 2.812236 1.095918 6.123903 4.067532 6.119755 6.964065 6.374554 3.069204 8.017548 2.491870 8.759153 8.725709 9.284918 7.339325 6.225049 7.978373 3.181573 2.619535 3.802921 1.765134 0.000000 6.934752 6.602828 2.683124 4.462732 4.723299 6.408851 6.603157 2.176066 7.843167 6.944337 3.493515 1.092662 5.719685 3.865182 5.900114 6.938098 5.716516 2.488152 7.538083 2.757208 8.096312 7.865392 8.730570 7.177664 6.269001 7.914402 3.794244 3.804513 4.320622 1.772805 1.775274 0.000000 2.012230 6.545208 5.879918 5.848783 3.715040 4.252028 7.906885 7.328678 8.921652 8.406313 7.908071 8.116265 5.438394 5.059583 3.238825 1.088808 8.046016 7.663613 6.506887 5.581746 9.917027 8.831224 8.998645 9.440615 7.882436 8.496273 8.986179 7.830100 7.584398 9.173720 8.022410 7.993477 0.000000 2.090724 6.079700 4.538339 4.913346 2.640705 3.927253 7.307525 5.994502 8.416525 7.911838 6.814747 6.610125 4.832177 3.925542 2.696298 1.091901 7.211149 6.331455 6.287732 4.171904 9.334288 8.267540 8.708804 8.859362 7.335085 8.229510 7.863623 6.791334 6.677107 7.684275 6.555381 6.363552 1.790946 0.000000 2.090848 6.086308 4.547455 4.911516 2.643648 3.928975 7.284261 5.967384 8.515526 7.556871 6.401029 6.735876 4.833797 3.927670 2.698829 1.091949 7.336892 6.476680 6.273893 4.149287 9.413958 8.586905 8.687405 8.530819 6.854052 7.742310 7.493895 6.192591 6.147595 7.781638 6.525834 6.773131 1.790759 1.777565 0.000000 C10H19N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3665,-2.772,.1501;1.9494,-1.4305,-.205;-1.4417,1.711,-.2232;.3048,.1963,-.1926;-1.9727,-.5151,-.0263;-.2255,-2.133,-.0168;3.0521,-.4692,-.2125;-.5687,2.8854,-.2355;4.2893,-1.1433,-.8066;3.3193,.0936,1.1895;-.0289,3.2014,1.1653;-1.3362,4.0636,-.8359;.6368,-1.1062,-.1342;-1.0119,.4293,-.1436;-1.4994,-1.757,.03;-3.7644,-2.4576,.2081;2.7447,.3539,-.8622;.2759,2.6386,-.8835;2.1513,-2.4114,-.0794;-2.4349,1.8381,-.0991;5.1224,-.4381,-.8489;4.0916,-1.507,-1.8178;4.6054,-1.992,-.1897;4.1119,.8472,1.1576;2.4159,.5597,1.5863;3.63,-.7039,1.8717;.6614,4.0494,1.1295;-.8482,3.4536,1.8459;.5054,2.3386,1.5661;-.6975,4.9485,-.882;-2.2071,4.3166,-.2206;-1.6825,3.8338,-1.8464;-4.2657,-3.4197,.3005;-4.0883,-1.9448,-.6998;-3.9884,-1.8271,1.071; 0.4857329 0.4235396 0.2437319 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= 795 RedAO= T EigKep= 4.92D-06 NBF= 795 NBsUse= 795 1.00D-06 EigRej= -1.00D+00 NBFU= 795 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= 880 880 880 880 880 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -741.788696195017 -741.835485391196 -0.046789196178 -741.835441466169 0.000043925027 -741.835763896110 -0.000322429941 -741.835778677724 -0.000014781614 -741.835782338847 -0.000003661123 -741.835782575034 -0.000000236186 -741.835782595912 -0.000000020879 -741.835782597547 -0.000000001634 -741.835782597960 -0.000000000413 -741.835782597969 -0.000000000009 -741.835782598 11 7.384179536199e+02 -4.039681527417e+03 1.403599926275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323017474 LenY= 11322222702 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. PT5846.900S Tue Mar 7 21:39:46 2023 -19.15550 -14.33321 -14.32990 -14.29195 -14.29084 -14.28661 -10.28652 -10.27410 -10.27136 -10.21570 -10.21416 -10.21351 -10.17092 -10.16851 -10.16103 -10.15929 -1.08438 -1.01445 -0.96362 -0.92282 -0.86945 -0.86641 -0.78294 -0.77959 -0.72141 -0.69810 -0.69605 -0.65695 -0.64118 -0.61610 -0.58601 -0.56467 -0.55034 -0.50337 -0.49595 -0.48278 -0.47152 -0.45953 -0.45566 -0.45301 -0.44409 -0.42822 -0.42008 -0.41324 -0.39850 -0.39655 -0.39198 -0.38640 -0.37323 -0.37107 -0.36442 -0.35673 -0.34906 -0.34672 -0.34657 -0.33921 -0.27289 -0.26558 -0.26153 -0.24486 -0.23196 -0.00439 0.00053 0.00395 0.00605 0.01215 0.01971 0.02265 0.02795 0.03167 0.03507 0.04307 0.04904 0.04975 0.05174 0.05912 0.06015 0.06616 0.06931 0.07494 0.07647 0.08060 0.08528 0.09215 0.09688 0.10364 0.10558 0.10742 0.10944 0.11245 0.11952 0.12537 0.12742 0.13483 0.13952 0.14349 0.14588 0.15035 0.15354 0.15766 0.16176 0.16595 0.16885 0.17314 0.17529 0.18164 0.18479 0.18772 0.19102 0.19872 0.20469 0.20561 0.21142 0.21264 0.21664 0.22063 0.22388 0.22617 0.23127 0.23553 0.23771 0.23957 0.24173 0.24299 0.24593 0.25191 0.25532 0.25820 0.26227 0.26469 0.26702 0.27142 0.27668 0.27864 0.28594 0.28732 0.29094 0.29355 0.30004 0.30185 0.30585 0.30976 0.31420 0.31547 0.32612 0.32853 0.33144 0.33398 0.33606 0.34068 0.34874 0.35259 0.35640 0.36231 0.36355 0.36893 0.37416 0.37664 0.37882 0.38240 0.38552 0.39208 0.39640 0.40018 0.40335 0.42050 0.42402 0.42755 0.43315 0.43933 0.44656 0.45569 0.45774 0.45994 0.46550 0.47262 0.47780 0.48210 0.48470 0.49290 0.50595 0.51066 0.51280 0.52014 0.52569 0.52865 0.53262 0.53575 0.53931 0.54274 0.54941 0.55670 0.57177 0.57696 0.58083 0.58230 0.58517 0.60046 0.60636 0.61065 0.61466 0.62022 0.62696 0.63096 0.63481 0.63969 0.64274 0.64522 0.65187 0.65916 0.66578 0.67079 0.67411 0.68258 0.68557 0.68881 0.69079 0.69440 0.69697 0.69967 0.70150 0.70288 0.70887 0.71228 0.71748 0.72307 0.73145 0.73487 0.73884 0.74545 0.75407 0.76253 0.76307 0.76749 0.77415 0.77538 0.78175 0.78794 0.79090 0.79842 0.80506 0.80756 0.81221 0.81741 0.82537 0.82857 0.83651 0.84428 0.84649 0.84877 0.85623 0.86999 0.88313 0.88656 0.88821 0.89763 0.90843 0.91953 0.92473 0.93081 0.93694 0.94560 0.95412 0.96499 0.96819 0.97158 0.98351 0.98826 1.00107 1.00742 1.00900 1.01433 1.01661 1.02263 1.02578 1.03107 1.04044 1.04898 1.05632 1.06077 1.06412 1.08359 1.08967 1.09563 1.09753 1.10003 1.10662 1.11038 1.11587 1.12415 1.12736 1.13648 1.13995 1.14489 1.15275 1.16204 1.16468 1.17366 1.17552 1.18312 1.18870 1.19915 1.20473 1.21111 1.21833 1.22506 1.23358 1.23757 1.24434 1.25035 1.25952 1.26261 1.26874 1.27931 1.28679 1.29464 1.30099 1.30566 1.31443 1.31710 1.32444 1.32630 1.33539 1.33880 1.34463 1.35251 1.36342 1.36969 1.37058 1.37829 1.38735 1.39200 1.39548 1.39858 1.40800 1.41693 1.42537 1.43367 1.43798 1.44391 1.45220 1.45458 1.46790 1.47556 1.47855 1.49102 1.49800 1.50334 1.50785 1.51117 1.51413 1.51699 1.53335 1.54042 1.54361 1.54738 1.56152 1.56673 1.58353 1.59045 1.59597 1.61290 1.62556 1.64957 1.66256 1.66828 1.68038 1.68742 1.70313 1.71283 1.72142 1.73036 1.74192 1.74509 1.76651 1.77129 1.79431 1.80423 1.81975 1.83871 1.84391 1.85180 1.86233 1.86989 1.88204 1.89156 1.90078 1.91093 1.91951 1.93075 1.94739 1.95543 1.97135 1.97436 1.98001 1.99351 1.99667 2.00100 2.00565 2.02308 2.02971 2.03862 2.04805 2.05512 2.07314 2.09022 2.09163 2.10129 2.10789 2.11945 2.12294 2.13436 2.14563 2.14873 2.16985 2.17962 2.19744 2.20899 2.22350 2.24315 2.25306 2.26062 2.27871 2.29998 2.31074 2.32764 2.34252 2.34985 2.36042 2.37492 2.39437 2.40396 2.41815 2.43379 2.45785 2.47609 2.50735 2.50975 2.52118 2.55783 2.60388 2.61828 2.62793 2.66053 2.67904 2.70259 2.71495 2.71771 2.72715 2.73408 2.74138 2.74953 2.75559 2.78015 2.79336 2.80195 2.82681 2.82942 2.83460 2.84140 2.85164 2.86344 2.87265 2.88162 2.89454 2.90250 2.90705 2.91563 2.92127 2.92669 2.93724 2.94029 2.94370 2.95475 2.96301 2.97449 2.98316 3.00055 3.00436 3.01136 3.01863 3.02232 3.03529 3.04901 3.06472 3.07404 3.07880 3.09016 3.11487 3.12183 3.12976 3.13543 3.15075 3.15143 3.16055 3.17373 3.17902 3.21307 3.21603 3.21676 3.24356 3.25068 3.25229 3.27160 3.28146 3.29584 3.29860 3.30996 3.31248 3.31784 3.31954 3.33067 3.33472 3.33725 3.35261 3.36235 3.37776 3.38389 3.39235 3.40176 3.40742 3.41711 3.42449 3.44249 3.47743 3.48574 3.49599 3.52034 3.53835 3.54495 3.55622 3.56068 3.58347 3.59288 3.61570 3.62234 3.62585 3.63918 3.65110 3.66016 3.66697 3.67947 3.69423 3.69815 3.71870 3.73092 3.74178 3.76339 3.77843 3.78314 3.79856 3.81820 3.83089 3.84501 3.85903 3.87282 3.88049 3.88186 3.90967 3.91705 3.92557 3.94223 3.95811 3.97080 3.98389 3.99586 4.01784 4.02846 4.04644 4.06545 4.08555 4.10785 4.13278 4.14258 4.16164 4.18226 4.18491 4.19236 4.19590 4.21589 4.22315 4.22644 4.23616 4.26085 4.26215 4.26798 4.28593 4.28809 4.29516 4.30066 4.30429 4.30994 4.31435 4.32887 4.33172 4.33636 4.33886 4.34834 4.35726 4.36352 4.37358 4.39041 4.39513 4.39841 4.40365 4.41101 4.44215 4.44884 4.46212 4.47941 4.48523 4.49388 4.49829 4.51003 4.51605 4.52740 4.54201 4.54730 4.55570 4.55987 4.56680 4.57049 4.57999 4.58499 4.59579 4.59907 4.61085 4.62995 4.63553 4.63767 4.68082 4.70150 4.71090 4.72257 4.72823 4.73964 4.75314 4.76624 4.77578 4.82397 4.83551 4.84569 4.85397 4.88822 4.90245 4.91961 4.94321 4.98138 4.98730 4.99185 5.00713 5.07796 5.11651 5.15976 5.20188 5.21075 5.23253 5.24401 5.27124 5.27688 5.36791 5.37759 5.41432 5.46789 5.47936 5.49419 5.51919 5.54093 5.54477 5.57588 5.68537 5.70180 5.71011 5.76520 5.77411 5.77541 5.78177 5.78476 5.79302 5.81578 5.81896 5.82477 5.83328 5.88431 5.90756 5.98040 5.98714 6.07830 6.09463 6.20741 6.21963 6.30032 6.31984 6.44218 6.57194 6.58969 6.65299 6.94812 7.16923 7.17314 7.19297 7.23100 7.24810 7.25276 7.28143 7.28598 7.29730 7.30924 7.33725 7.34718 7.37141 7.38553 7.40370 7.41840 7.45790 7.47119 7.48642 7.50951 7.55182 7.56133 7.64354 7.65199 7.68535 7.70807 7.76744 7.77439 7.88943 7.89715 7.92527 7.95785 7.98058 7.98708 8.01706 8.07159 8.08195 8.09647 8.10605 8.14699 8.15149 8.17134 8.23083 8.32294 8.35447 8.39261 8.41603 8.50009 8.51161 8.57025 8.58295 10.38466 10.38772 10.40226 10.45499 10.47076 10.52959 10.60596 10.61648 10.61784 10.62860 10.73998 10.75249 10.79091 10.86024 10.87804 10.93790 11.09042 11.18358 11.22865 11.34252 11.39355 11.43397 11.51539 11.56810 11.81464 14.42946 14.51706 14.55605 15.04467 15.12457 24.26516 24.26744 24.32021 24.39580 24.39938 24.51874 24.52143 25.10269 25.24694 25.27456 36.16660 36.18464 36.32291 36.34325 36.46866 50.28979 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 O N N N N N 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 -0.562557 -0.752746 -0.770523 -1.000719 -1.059900 -1.095756 0.049100 0.005085 -0.317790 -0.400680 -0.416663 -0.306424 1.101039 1.383064 1.156124 -0.053509 0.145754 0.146277 0.231110 0.227480 0.151749 0.139276 0.154135 0.152693 0.171157 0.148432 0.153756 0.148105 0.174112 0.150278 0.154445 0.139248 0.142375 0.156631 0.155840 -0.00000 0.5876 2.8292 0.0091 2.8896 -83.4519 -97.6149 -99.4364 -3.3063 -1.1081 -0.7959 10.0492 -4.1139 -5.9353 -3.3063 -1.1081 -0.7959 -24.5805 29.2482 -2.7954 -6.5011 -25.4522 0.1087 -5.3539 -4.4320 -2.5143 -0.9009 -3009.6320 -2767.0061 -369.2159 86.6523 -23.9119 0.1728 -15.6071 -7.7330 -7.2269 -894.2510 -603.2925 -528.6583 -8.8822 -4.9779 5.9597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON DAVIDVAR 2023-03-07T00:00:00.000 0 Single Point Prometon/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-741.8357826 RMSD=2.192e-09 Dipole=0.6468396,-0.9347178,0.0181477 Quadrupole=4.4024516,0.063731,-4.4661826,5.3976919,-0.2480301,0.7298156 PG=C01 [X(C10H19N5O1)] 0 -0.3533286429 3.5586914385 0.0324084965 0 -2.3647951491 -0.5003488991 -0.1431911279 0 2.2468652611 -0.2138812291 -0.2820581942 0 -0.0529960902 -0.4319478662 -0.1888112699 0 1.0054903414 1.7117276437 -0.1172884784 0 -1.3701609642 1.5636506472 -0.0455613958 0 -2.4287963771 -1.9612801959 -0.1019487451 0 2.4953700913 -1.6557385048 -0.2537653747 0 -3.7840041343 -2.4106905336 -0.6492942654 0 -2.171514277 -2.4974503091 1.312341086 0 2.3860718593 -2.2189538514 1.1689674291 0 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