Gaussian 16 GINC-CIBELES09 ALCAMI Optimization butralin CONF2 gas EM64L-G16RevC.01 14-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 79 79 588 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C14H21N3O4)] C1[X(C14H21N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 274.16749999999985 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6675,3.6398,.517;1.2741,-2.3083,1.5808;1.238,2.9565,1.1749;.7097,-3.0451,-.3518;1.9599,.466,.7434;.1207,2.7534,.7326;.7461,-2.1919,.5024;-3.5971,-.2323,-.6339;-2.1457,-.0148,-.2289;-3.6423,-.8468,-2.0392;-4.3844,1.0768,-.6527;-4.2662,-1.1853,.3651;3.0753,-.3238,.2239;.6431,.3079,.5108;-1.6195,1.2141,.1082;-1.2701,-1.0946,-.1528;-.2817,1.3892,.4566;.0377,-.9459,.2466;2.9985,-.4875,-1.2994;4.3522,.3851,.654;3.9571,-1.5422,-1.8327;3.0925,-1.309,.6919;-3.1249,-1.8058,-2.0875;-4.6751,-1.0212,-2.346;-3.1814,-.1853,-2.7738;-4.4171,1.552,.3292;-3.9745,1.7941,-1.3658;-5.4154,.8813,-.9494;-4.2484,-.7743,1.3752;-5.3089,-1.3543,.0902;-3.779,-2.1608,.3963;-2.2453,2.0929,.0929;-1.624,-2.0957,-.3641;2.1985,1.4069,1.0174;3.1964,.4815,-1.7669;1.985,-.7639,-1.5998;5.2285,-.1794,.342;4.423,1.3812,.2117;4.3979,.4843,1.7385;4.9986,-1.3108,-1.6093;3.7336,-2.5225,-1.4097;3.8714,-1.6275,-2.9152; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485035/Gau-1150141.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485035/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization butralin CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 19 19 19 20 20 20 21 21 21 6 7 6 7 13 14 34 17 18 9 10 11 12 15 16 23 24 25 26 27 28 29 30 31 19 20 22 17 18 17 32 18 33 21 35 36 37 38 39 40 41 42 1.2056 1.2064 1.2187 1.2079 1.4622 1.3465 1.0086 1.4488 1.4559 1.5225 1.5344 1.5277 1.5343 1.3787 1.3923 1.0908 1.0914 1.0907 1.0913 1.0914 1.0905 1.0906 1.0914 1.0908 1.5339 1.5225 1.0909 1.4238 1.4171 1.3935 1.079 1.3756 1.0826 1.5218 1.0939 1.0926 1.0881 1.0921 1.09 1.0901 1.0909 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 13 13 14 1 1 3 2 2 4 9 9 9 10 10 11 8 8 15 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 5 5 5 19 19 20 5 5 17 9 9 17 9 9 18 6 6 14 7 7 14 13 13 13 21 21 35 13 13 13 37 37 38 19 19 19 40 40 41 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 34 34 3 17 17 4 18 18 10 11 12 11 12 12 15 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 20 22 20 22 22 17 18 18 17 32 32 18 33 33 14 15 15 14 16 16 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 128.4081 114.8307 112.8184 122.8031 118.4662 118.7305 125.2545 116.9067 117.7536 109.2044 111.8475 109.3447 108.4633 109.5601 108.3911 123.7986 120.2162 115.9703 112.2524 110.4472 111.1964 107.2082 107.6291 107.9107 112.1772 112.19 109.6905 108.2377 107.1272 107.1696 111.2158 110.4131 112.2888 107.8955 107.6461 107.1825 111.8532 106.7307 110.326 111.8553 109.2993 106.6292 123.5437 123.6295 112.7908 122.6578 120.0782 117.2558 122.0006 120.0598 117.8716 121.8326 115.6331 122.5198 121.1035 114.9023 123.7763 112.9804 108.7129 110.277 110.4972 108.2148 105.9245 110.6601 111.3876 111.0197 107.7435 107.38 108.4971 112.5093 110.973 110.6734 107.879 107.1854 107.3979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 14 14 14 34 34 34 13 13 34 34 1 1 3 3 2 2 4 4 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 16 16 8 8 15 15 5 5 5 20 20 20 22 22 22 5 5 5 19 19 19 22 22 22 5 5 18 18 5 5 17 17 9 9 32 32 9 9 33 33 13 13 13 35 35 35 36 36 36 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 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 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 20 22 19 20 22 17 18 17 18 14 15 14 15 14 16 14 16 15 16 15 16 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 21 35 36 21 35 36 21 35 36 37 38 39 37 38 39 37 38 39 6 15 6 15 7 16 7 16 6 14 6 14 7 14 7 14 40 41 42 40 41 42 40 41 42 50.3243 172.965 -71.5662 -105.4825 17.1583 132.627 -147.1818 30.4766 9.0206 -173.321 171.3563 -7.2897 -8.8194 172.5347 48.893 -125.9393 -134.2869 50.8808 121.4245 -60.0377 1.3607 179.8985 -118.7061 59.8317 59.8199 179.4036 -60.82 -178.0563 -58.4726 61.3038 -59.9166 59.667 179.4434 -61.2447 60.8461 179.8313 178.2585 -59.6506 59.3345 59.3788 -178.5303 -59.5451 60.305 -179.9476 -60.3957 179.9556 -60.297 59.2548 -61.8599 57.8875 177.4394 -179.0285 -0.0915 2.377 -178.6861 -178.0649 -1.1291 0.5836 177.5194 -167.4696 69.4906 -46.229 72.8581 -50.1817 -165.9013 -44.9914 -168.0312 76.2492 177.1209 -63.0464 57.9847 -60.2396 59.5931 -179.3759 59.1952 179.0279 -59.9411 -3.8634 174.6887 178.2513 -3.1965 13.9856 -171.6548 -168.1312 6.2284 177.6832 -0.9525 -1.282 -179.9177 169.4483 -5.228 -7.5517 177.7719 -60.1304 60.8506 179.9878 61.9134 -177.1056 -57.9684 177.4687 -61.5502 57.587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 609 A 588 A 924 609 1816.8353349379 42 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= 588 RedAO= T EigKep= 2.47D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 8.49D-07 NBFU= 583 Berny optimization. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00290 0.00311 0.00314 0.00380 0.00401 0.00466 0.00475 0.00855 0.01057 0.01209 0.01517 0.01645 0.01746 0.01959 0.02045 0.02213 0.02274 0.02292 0.02551 0.02761 0.03570 0.04226 0.04648 0.04856 0.05124 0.05207 0.05378 0.05409 0.05410 0.05484 0.05571 0.05571 0.05590 0.05655 0.05686 0.05690 0.05823 0.06208 0.08496 0.10750 0.11770 0.12379 0.15145 0.15240 0.15439 0.15762 0.15932 0.15982 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16004 0.16012 0.16040 0.16087 0.16177 0.17205 0.18097 0.21874 0.22153 0.23104 0.23555 0.24022 0.24799 0.24994 0.25230 0.25868 0.28845 0.29028 0.29255 0.29690 0.29903 0.30114 0.30773 0.32364 0.33084 0.34372 0.34452 0.34562 0.34593 0.34648 0.34659 0.34666 0.34677 0.34717 0.34720 0.34735 0.34746 0.34752 0.34781 0.34806 0.34823 0.34923 0.34981 0.35058 0.35744 0.36207 0.36995 0.38908 0.40050 0.42310 0.45931 0.46294 0.48087 0.48850 0.50086 0.53083 0.71741 0.86640 0.97444 1.01119 1.01686 1.06548 -5.12489676e-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 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.31634 2.31779 2.34670 2.31874 2.78612 2.55227 1.91608 2.76006 2.77708 2.89903 2.92087 2.90683 2.92085 2.61938 2.64341 2.06518 2.06694 2.06601 2.06633 2.06636 2.06494 2.06595 2.06695 2.06514 2.91625 2.89082 2.06138 2.71635 2.69885 2.64279 2.03853 2.61322 2.04480 2.89289 2.07149 2.06580 2.06060 2.06903 2.06487 2.06525 2.06719 2.06453 2.26550 2.01624 1.96064 2.13435 2.07335 2.07549 2.17337 2.04963 2.05875 1.90399 1.95189 1.90913 1.89365 1.91112 1.89372 2.15987 2.09993 2.02321 1.95334 1.92258 1.93464 1.87851 1.88372 1.88884 1.95216 1.95140 1.91137 1.89215 1.87626 1.87750 1.93492 1.92268 1.95312 1.88885 1.88430 1.87774 1.94462 1.86528 1.90370 1.96208 1.90331 1.88304 2.13756 2.18116 1.96355 2.14192 2.11372 2.02742 2.13305 2.10912 2.04024 2.12858 2.01348 2.14042 2.12299 1.99699 2.15968 1.97387 1.89144 1.91502 1.93226 1.89368 1.85382 1.92549 1.93756 1.93420 1.88679 1.88188 1.89630 1.95589 1.93345 1.93012 1.88669 1.87633 1.87852 0.90837 3.05803 -1.19371 -1.90322 0.24645 2.27789 -2.70208 0.39010 0.11785 -3.07317 3.02763 -0.07454 -0.11541 3.06561 0.77437 -2.28026 -2.42207 0.80648 2.12063 -1.04194 0.02581 -3.13675 -2.07252 1.04810 1.04749 3.13665 -1.05651 -3.10534 -1.01617 1.07385 -1.04132 1.04784 3.13787 -1.07373 1.05210 3.13131 3.10860 -1.04876 1.03045 1.03359 -3.12377 -1.04456 1.05143 -3.14148 -1.05335 3.13708 -1.05583 1.03230 -1.08214 1.00814 3.09627 -3.12202 0.00204 0.03970 -3.11942 -3.11961 -0.02162 0.00259 3.10058 -2.91268 1.22127 -0.79585 1.27714 -0.87209 -2.88921 -0.81038 -2.95961 1.30645 3.09305 -1.09890 1.01010 -1.05136 1.03988 -3.13431 1.04792 3.13916 -1.03503 -0.06336 3.03593 3.12206 -0.06183 0.24545 -2.99139 -2.94127 0.10508 3.09429 -0.00758 -0.03057 -3.13245 2.97181 -0.08074 -0.12781 3.10282 -1.07864 1.03006 3.11133 1.04783 -3.12665 -1.04538 3.07570 -1.09878 0.98249 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 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0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00004 0.00005 0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00000 0.00001 0.00003 0.00003 0.00003 0.00005 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00003 0.00010 0.00012 0.00012 -0.00002 -0.00002 -0.00012 -0.00012 0.00010 0.00008 0.00009 0.00007 0.00019 0.00019 0.00015 0.00014 -0.00005 -0.00005 -0.00007 -0.00008 -0.00008 -0.00009 -0.00005 -0.00005 -0.00005 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 0.00007 0.00005 0.00007 0.00021 0.00020 0.00021 0.00019 0.00018 0.00019 0.00021 0.00020 0.00021 0.00012 0.00010 0.00011 0.00015 0.00013 0.00014 0.00012 0.00010 0.00011 0.00005 0.00007 0.00005 0.00007 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00003 -0.00005 -0.00003 -0.00004 -0.00004 -0.00005 0.00020 0.00019 0.00020 0.00023 0.00021 0.00023 0.00020 0.00019 0.00020 2.31634 2.31779 2.34672 2.31873 2.78613 2.55226 1.91608 2.76006 2.77708 2.89905 2.92085 2.90684 2.92084 2.61939 2.64340 2.06519 2.06694 2.06601 2.06633 2.06637 2.06495 2.06595 2.06695 2.06514 2.91625 2.89081 2.06138 2.71639 2.69886 2.64279 2.03853 2.61323 2.04480 2.89288 2.07149 2.06580 2.06061 2.06904 2.06487 2.06525 2.06719 2.06453 2.26551 2.01621 1.96065 2.13436 2.07333 2.07550 2.17334 2.04963 2.05877 1.90398 1.95194 1.90911 1.89365 1.91111 1.89372 2.15990 2.09991 2.02320 1.95334 1.92258 1.93464 1.87850 1.88372 1.88884 1.95217 1.95141 1.91137 1.89215 1.87625 1.87749 1.93492 1.92269 1.95313 1.88884 1.88429 1.87774 1.94464 1.86529 1.90370 1.96208 1.90329 1.88303 2.13755 2.18114 1.96358 2.14194 2.11370 2.02742 2.13307 2.10911 2.04023 2.12862 2.01347 2.14039 2.12300 1.99702 2.15965 1.97386 1.89146 1.91502 1.93226 1.89368 1.85380 1.92549 1.93756 1.93422 1.88677 1.88187 1.89629 1.95589 1.93345 1.93013 1.88668 1.87633 1.87852 0.90838 3.05806 -1.19368 -1.90311 0.24657 2.27801 -2.70210 0.39007 0.11773 -3.07328 3.02773 -0.07446 -0.11531 3.06568 0.77457 -2.28008 -2.42192 0.80663 2.12058 -1.04200 0.02574 -3.13683 -2.07260 1.04802 1.04744 3.13660 -1.05655 -3.10534 -1.01618 1.07386 -1.04134 1.04782 3.13785 -1.07373 1.05210 3.13131 3.10858 -1.04877 1.03044 1.03359 -3.12376 -1.04455 1.05147 -3.14143 -1.05330 3.13709 -1.05581 1.03232 -1.08214 1.00814 3.09627 -3.12203 0.00202 0.03970 -3.11944 -3.11956 -0.02155 0.00264 3.10065 -2.91247 1.22147 -0.79564 1.27733 -0.87191 -2.88902 -0.81017 -2.95941 1.30667 3.09317 -1.09879 1.01021 -1.05120 1.04002 -3.13417 1.04804 3.13926 -1.03492 -0.06332 3.03600 3.12211 -0.06176 0.24541 -2.99141 -2.94130 0.10506 3.09426 -0.00764 -0.03060 -3.13250 2.97179 -0.08078 -0.12785 3.10277 -1.07844 1.03024 3.11153 1.04806 -3.12644 -1.04515 3.07590 -1.09860 0.98269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000967 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.421945e-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 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 19 19 19 20 20 20 21 21 21 6 7 6 7 13 14 34 17 18 9 10 11 12 15 16 23 24 25 26 27 28 29 30 31 19 20 22 17 18 17 32 18 33 21 35 36 37 38 39 40 41 42 1.2258 1.2265 1.2418 1.227 1.4744 1.3506 1.0139 1.4606 1.4696 1.5341 1.5457 1.5382 1.5456 1.3861 1.3988 1.0928 1.0938 1.0933 1.0935 1.0935 1.0927 1.0933 1.0938 1.0928 1.5432 1.5298 1.0908 1.4374 1.4282 1.3985 1.0787 1.3829 1.0821 1.5308 1.0962 1.0932 1.0904 1.0949 1.0927 1.0929 1.0939 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 13 13 14 1 1 3 2 2 4 9 9 9 10 10 11 8 8 15 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 5 5 5 19 19 20 5 5 17 9 9 17 9 9 18 6 6 14 7 7 14 13 13 13 21 21 35 13 13 13 37 37 38 19 19 19 40 40 41 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 34 34 3 17 17 4 18 18 10 11 12 11 12 12 15 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 20 22 20 22 22 17 18 18 17 32 32 18 33 33 14 15 15 14 16 16 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 129.8036 115.5223 112.3366 122.2891 118.794 118.9168 124.5248 117.4353 117.9579 109.0903 111.8353 109.3851 108.4981 109.4993 108.5023 123.7516 120.317 115.9214 111.9182 110.1555 110.8466 107.6305 107.9292 108.2226 111.8504 111.8068 109.5134 108.4121 107.5019 107.5729 110.8626 110.1617 111.9056 108.2229 107.9623 107.5868 111.4183 106.8728 109.0738 112.4191 109.0516 107.8901 122.4732 124.9713 112.5031 122.7231 121.107 116.1629 122.2148 120.8435 116.8973 121.9589 115.3636 122.6369 121.6383 114.419 123.7406 113.0942 108.3713 109.7224 110.7104 108.4996 106.2162 110.3225 111.0138 110.8216 108.105 107.8235 108.6499 112.0643 110.7788 110.5878 108.0995 107.5059 107.6313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 14 14 34 34 34 13 13 34 34 1 1 3 3 2 2 4 4 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 16 16 8 8 15 15 5 5 5 20 20 20 22 22 22 5 5 5 19 19 19 22 22 22 5 5 18 18 5 5 17 17 9 9 32 32 9 9 33 33 13 13 13 35 35 35 36 36 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 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 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0484349417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 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4.313580 1.764192 1.777044 0.000000 8.014529 4.788288 6.414140 4.865067 4.263965 6.899195 4.783292 8.853989 7.506186 8.826280 9.892463 9.572357 2.857949 5.159177 7.415672 6.514318 6.389756 5.343077 2.189710 2.941322 1.092881 3.035509 8.297864 9.874096 8.526739 10.173988 9.678874 10.827747 9.806428 10.555376 9.114084 8.318710 6.828697 4.760753 2.542494 3.071169 2.311440 3.332076 3.894751 0.000000 7.988242 3.565678 6.610525 3.315012 4.097265 6.853944 3.474422 7.879315 6.630100 7.807510 9.096176 8.404602 2.817480 4.647180 6.831619 5.442803 6.006426 4.375550 2.174468 3.626550 1.093910 2.511136 7.136345 8.817643 7.682977 9.421615 9.045544 9.962987 8.691420 9.358995 7.807444 7.840770 5.540606 4.895393 3.084615 2.508059 3.288423 4.293748 4.409457 1.770267 0.000000 8.025835 4.922098 6.818104 4.211044 4.646547 7.010458 4.497377 8.072878 6.901607 7.769572 9.172485 8.860675 3.509334 5.132720 7.039091 5.898789 6.279730 4.997812 2.171006 4.171315 1.092501 3.718723 7.170210 8.758226 7.417029 9.627553 8.932940 10.012403 9.278144 9.751804 8.375071 7.953788 6.058191 5.301693 2.519462 2.461710 3.862946 4.424600 5.181786 1.762456 1.764699 0.000000 C14H21N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0309,3.6716,.2126;-1.7063,-1.7717,-1.8256;-1.0382,3.3056,-.2927;-.9016,-3.012,-.235;-1.9549,.8451,-.3811;.1162,2.906,-.0695;-.9957,-1.9497,-.8419;3.6238,-.6241,.2436;2.1637,-.2029,.0335;3.7103,-1.5492,1.4788;4.5411,.5884,.4768;4.1234,-1.384,-1.0061;-3.1512,.0403,-.073;-.6486,.5048,-.3357;1.7363,1.1156,.0237;1.1754,-1.1677,-.1884;.3955,1.4745,-.1472;-.1477,-.8307,-.4077;-3.0429,-.6208,1.3172;-4.3561,.9765,-.1816;-4.0957,-1.7076,1.549;-3.262,-.7377,-.8295;3.1049,-2.4508,1.3565;4.7449,-1.8645,1.6419;3.365,-1.0314,2.3777;4.547,1.2654,-.3819;4.2455,1.157,1.3628;5.567,.2455,.632;4.0674,-.7505,-1.8953;5.1644,-1.6907,-.8697;3.5359,-2.2855,-1.1971;2.4318,1.928,.1656;1.427,-2.2191,-.2349;-2.0916,1.8498,-.3784;-3.1206,.1631,2.0796;-2.052,-1.0665,1.4376;-5.281,.4246,-.0114;-4.2976,1.7794,.5605;-4.4119,1.4239,-1.1769;-5.1127,-1.3095,1.5076;-4.0094,-2.4981,.7978;-3.9628,-2.1681,2.5307; 0.4201683 0.2251998 0.1659372 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= 608 608 608 608 608 MxSgAt= 42 MxSgA2= 42. 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= 588 RedAO= T EigKep= 2.35D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 8.67D-07 NBFU= 583 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= 608 608 608 608 608 MxSgAt= 42 MxSgA2= 42. 1 5.48555747e-01 -5.79786730e-01 6.57662460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020153771 0.023416751 -0.005727503 0.014147854 -0.003508907 0.025092755 0.028408052 0.004963506 0.011323405 -0.000055085 -0.020474914 -0.019626088 0.002430160 0.002818469 0.003091332 -0.005354172 -0.016534328 -0.003791355 -0.006968328 0.013304053 -0.004069858 -0.000697695 0.000678929 -0.000071848 0.000127593 -0.000007754 -0.000328168 -0.000317765 -0.002611883 -0.004813398 -0.003354016 0.004304420 -0.000353430 -0.002658537 -0.003896906 0.003210191 0.004014177 -0.003453170 0.000804740 -0.001945724 -0.001501956 0.000035643 -0.004343807 0.004197617 -0.000507405 -0.002557262 -0.005889481 -0.000946515 -0.002604433 -0.002717959 0.000507552 -0.003233343 0.004367305 -0.002954740 -0.002254316 0.000193449 -0.003194824 0.004326095 0.000944108 0.001680387 0.002141779 -0.002466428 -0.001822084 -0.002261454 -0.001341277 0.000291143 0.000903501 -0.001299037 0.000333016 -0.001810478 -0.000022853 -0.000168893 0.000942878 0.001418302 -0.000897454 0.000222400 0.000447041 0.001499918 0.001053502 0.000800341 -0.000959294 -0.001550932 -0.000592071 -0.000497708 0.000320947 0.001092880 0.001607371 -0.001661655 -0.000017573 -0.000686917 0.000953873 -0.001160650 -0.000224833 0.002032110 0.000943442 0.000645781 0.001763086 -0.000567451 0.000347129 0.000143199 0.003042237 0.000463771 0.000369141 0.001852008 -0.000010690 -0.001377225 -0.000479588 0.001105754 0.001115403 -0.001026896 -0.000654925 -0.000578572 0.001775265 -0.000945941 -0.000449945 0.000243567 0.001958443 0.001658901 0.000798826 0.000533659 -0.000566854 -0.001805736 0.001122816 -0.000319280 -0.000225700 -0.002400936 0.028408052 0.006024152 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1011.43914918069 -1011.43915034009 -0.000001159397 -1011.43915034413 -0.000000004044 -1011.43915034978 -0.000000005644 -1011.43915035287 -0.000000003092 -1011.43915035309 -0.000000000226 -1011.43915035320 -0.000000000101 -1011.43915035321 -0.000000000015 -1011.43915035 8 1.007346099723e+03 -5.964791383335e+03 2.142714801268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414824080 LenY= 1414452590 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) PT65749.700S 2024-09-14T19:59:42.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.000981 0.083440 -0.046834 0.086077 -0.001141 -0.236920 -0.298864 0.527551 0.705063 -0.538901 -0.545609 -0.531896 -0.365776 0.095320 -0.360543 -0.470838 -0.285848 0.052787 -0.044410 -0.585418 -0.598127 0.186082 0.142498 0.145899 0.146628 0.146590 0.149224 0.155217 0.147998 0.146113 0.138077 0.173208 0.145340 0.330228 0.145369 0.165477 0.150757 0.155372 0.161762 0.130061 0.154192 0.145776 -0.00000 -19.17644 -19.17514 -19.17003 -19.16762 -14.56874 -14.56584 -14.36036 -10.28359 -10.25806 -10.25703 -10.22987 -10.22377 -10.21617 -10.21399 -10.21114 -10.18455 -10.17990 -10.17677 -10.17665 -10.17606 -10.17058 -1.25321 -1.24523 -1.07886 -1.07005 -0.98371 -0.91040 -0.85320 -0.85201 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0.22574 0.23105 0.23220 0.23294 0.23874 0.23932 0.24219 0.24384 0.24503 0.24772 0.25074 0.25185 0.25880 0.26134 0.26369 0.26629 0.27010 0.27402 0.27984 0.28213 0.28624 0.28997 0.29591 0.29988 0.30189 0.30408 0.31351 0.31514 0.31621 0.32081 0.32395 0.32886 0.33407 0.33932 0.34027 0.34343 0.34810 0.35224 0.35414 0.36693 0.37646 0.37854 0.38486 0.39349 0.39686 0.40108 0.40444 0.41084 0.41873 0.42052 0.43214 0.43728 0.43751 0.45043 0.45517 0.45533 0.46691 0.46901 0.47018 0.47542 0.48892 0.50356 0.50941 0.51401 0.52247 0.53078 0.53158 0.53880 0.54787 0.55493 0.55631 0.55889 0.56356 0.56853 0.57882 0.58467 0.59259 0.59619 0.60274 0.61604 0.62109 0.62698 0.63324 0.63770 0.63970 0.64555 0.64809 0.65122 0.65748 0.66270 0.66507 0.67092 0.67388 0.67914 0.68998 0.69437 0.70016 0.70761 0.71266 0.71543 0.71905 0.71962 0.73012 0.73111 0.74138 0.75105 0.75772 0.76345 0.76839 0.77107 0.77854 0.78692 0.79525 0.80393 0.81901 0.82363 0.83539 0.83614 0.85489 0.85983 0.87152 0.88536 0.90174 0.90400 0.91349 0.92996 0.93636 0.94148 0.94923 0.95639 0.95748 0.96474 0.96888 0.97834 0.98715 1.01349 1.01654 1.03584 1.03941 1.05098 1.05642 1.07245 1.08117 1.09023 1.09948 1.11206 1.13007 1.13996 1.14258 1.15479 1.16692 1.17776 1.18738 1.19489 1.19741 1.20974 1.21370 1.22419 1.23706 1.24242 1.24618 1.25220 1.25981 1.27172 1.27796 1.29491 1.30927 1.32836 1.33381 1.36540 1.38422 1.39271 1.41090 1.42470 1.42675 1.43106 1.43251 1.44611 1.45523 1.46676 1.47263 1.47504 1.47850 1.48989 1.49278 1.50764 1.51801 1.52382 1.53086 1.53450 1.54207 1.54845 1.55437 1.56180 1.57076 1.57559 1.58432 1.59030 1.59474 1.60594 1.61424 1.61727 1.62410 1.63662 1.63838 1.64901 1.65972 1.66472 1.66730 1.67994 1.68711 1.69219 1.70078 1.70429 1.70972 1.72019 1.72464 1.73885 1.74540 1.74899 1.75464 1.75998 1.76144 1.77487 1.79292 1.80457 1.81739 1.82648 1.83640 1.84922 1.85752 1.86389 1.88031 1.88915 1.90231 1.90906 1.91805 1.92231 1.93494 1.94484 1.95611 1.96475 1.98068 1.99067 2.00327 2.02605 2.03668 2.05910 2.06339 2.07343 2.09472 2.09910 2.12069 2.12225 2.13258 2.14596 2.15047 2.16307 2.17601 2.19041 2.19555 2.19907 2.21062 2.22608 2.23765 2.25559 2.27626 2.28102 2.29550 2.30371 2.31346 2.33816 2.35543 2.36203 2.37822 2.40776 2.41840 2.42340 2.43907 2.45037 2.46555 2.46901 2.47735 2.48398 2.49047 2.49973 2.51077 2.51592 2.51699 2.52880 2.53406 2.54555 2.54626 2.55798 2.56152 2.57006 2.57513 2.57724 2.59372 2.59925 2.60497 2.61395 2.63658 2.64012 2.64297 2.65170 2.65825 2.68908 2.69792 2.70948 2.72667 2.73334 2.73679 2.74375 2.75629 2.75777 2.77046 2.78688 2.79012 2.79769 2.80733 2.82186 2.82453 2.82761 2.84258 2.84949 2.85062 2.86610 2.87371 2.89211 2.90576 2.91384 2.92764 2.93409 2.93967 2.96223 2.96568 2.98723 2.99996 3.00839 3.04440 3.05510 3.07872 3.12242 3.13125 3.13392 3.15282 3.16879 3.18155 3.20137 3.22955 3.26074 3.26578 3.27998 3.28844 3.30519 3.33649 3.34497 3.35950 3.38850 3.40013 3.42438 3.45341 3.54058 3.56533 3.59087 3.60901 3.63801 3.70310 3.74157 3.75531 3.75833 3.77020 3.77181 3.77653 3.78337 3.79238 3.80586 3.80807 3.81738 3.82391 3.82619 3.83425 3.84422 3.84868 3.86360 3.96589 3.99869 4.04162 4.09320 4.14648 4.23057 4.25729 4.26310 4.31867 4.40318 4.52633 4.54524 4.69404 4.73727 4.80624 4.84108 4.99427 5.02468 5.07509 5.09343 5.10119 5.13113 5.14899 5.20252 5.24251 5.70213 5.74692 6.24148 6.25043 23.56699 23.79849 23.80581 23.85303 23.90638 23.91079 23.95476 23.95665 23.95680 23.97554 23.97843 23.98272 24.06258 24.14772 35.38641 35.40980 35.67178 49.88778 49.89585 49.97908 50.00079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.000377 0.076946 -0.045160 0.075630 -0.024075 -0.258878 -0.294681 0.526476 0.722540 -0.538227 -0.541946 -0.531492 -0.333057 0.089865 -0.369480 -0.513313 -0.265967 0.050863 -0.015276 -0.626193 -0.603581 0.207122 0.143641 0.146497 0.147027 0.147573 0.149164 0.155692 0.148271 0.146742 0.139737 0.176349 0.151353 0.343761 0.145138 0.163740 0.152753 0.155800 0.161773 0.132404 0.157502 0.147343 -0.00000 5.21105292e-01 -5.80056439e-01 6.02119260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3245 -1.4744 1.5304 2.5041 -109.8737 -153.2864 -130.4473 -7.3263 -4.0429 -2.9826 21.3288 -22.0839 0.7552 -7.3263 -4.0429 -2.9826 -19.2014 -44.3239 1.0909 8.8870 1.4691 7.7163 -1.1980 10.9052 0.2171 5.4686 -5643.2272 -2953.5033 -708.7158 -29.2195 24.6069 -44.9289 -3.8734 -2.4017 -0.9712 -1438.5629 -1127.2457 -535.7091 -17.0120 -21.3455 -0.2058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1011.4391504 7.99E-9 4.97E-6 16.8429958,-17.2722751,0.4292793,3.0177322,-0.8275624,-1.8449806 C01 [X(C14H21N3O4)] -0.5154183 -0.3606394 -0.7581867 -0.000000815 0.000002531 0.000000041 -0.000000453 -0.000006217 0.000004920 0.000017859 0.000010482 0.000006921 0.000003219 0.000000293 0.000009524 -0.000010240 -0.000007570 -0.000002799 -0.000016309 -0.000004973 -0.000009071 -0.000001753 0.000008640 -0.000014413 -0.000002734 0.000000885 -0.000000906 -0.000000435 -0.000009044 -0.000002087 -0.000000325 0.000002652 0.000006945 -0.000000128 -0.000003451 0.000000162 0.000002919 0.000004259 -0.000003361 0.000002899 0.000007768 -0.000000894 0.000003437 -0.000004745 -0.000000576 0.000012585 0.000002317 0.000003809 -0.000010499 0.000012733 0.000001421 -0.000006180 0.000013274 -0.000001224 0.000010721 -0.000017418 0.000005197 0.000004520 -0.000003572 0.000005065 -0.000005927 -0.000003870 -0.000000508 -0.000003416 0.000000874 -0.000000793 0.000000868 -0.000003365 -0.000000853 0.000000440 -0.000001607 0.000000351 -0.000001174 -0.000000657 -0.000000145 0.000000028 0.000000037 -0.000000477 -0.000001106 0.000001324 0.000000249 -0.000000779 0.000001332 -0.000000805 -0.000001344 0.000001337 0.000000056 -0.000000040 0.000000844 0.000001734 -0.000001226 0.000000176 0.000000830 0.000000618 -0.000000873 0.000001276 -0.000000785 -0.000000522 -0.000000460 -0.000000763 -0.000001313 -0.000001921 0.000003681 0.000000313 -0.000001288 -0.000001005 -0.000000435 -0.000003632 -0.000001873 0.000000802 -0.000000742 0.000001466 -0.000000440 -0.000001361 0.000000876 0.000000422 -0.000001067 0.000001790 0.000000458 0.000000507 0.000001210 -0.000001128 0.000000408 -0.000000117 -0.000001438 0.000000694 0.000000289 -0.000001114 -0.000000727 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7386,3.6688,.6448;1.4072,-2.3421,1.3807;1.2508,2.9964,1.1556;.6365,-3.0668,-.5158;1.967,.5166,.6661;.0902,2.7749,.7736;.7639,-2.2025,.3458;-3.642,-.222,-.624;-2.1748,-.0049,-.232;-3.7024,-.7985,-2.0568;-4.443,1.0909,-.592;-4.2941,-1.2186,.3611;3.1186,-.2946,.2309;.6461,.3221,.4624;-1.6499,1.2238,.1371;-1.2834,-1.0827,-.2079;-.303,1.4017,.4686;.0404,-.9363,.1638;3.0687,-.576,-1.2856;4.3795,.468,.6416;4.0503,-1.6647,-1.7269;3.1103,-1.2432,.7695;-3.1791,-1.7548,-2.1342;-4.7422,-.965,-2.3525;-3.2496,-.1081,-2.7735;-4.464,1.5305,.409;-4.0366,1.8317,-1.2861;-5.4768,.8949,-.8866;-4.2593,-.8342,1.3839;-5.3417,-1.3828,.0929;-3.7939,-2.1902,.349;-2.268,2.1073,.1678;-1.6175,-2.0843,-.4447;2.1799,1.473,.9268;3.2653,.362,-1.8177;2.0591,-.8829,-1.5709;5.2699,-.1083,.3888;4.4405,1.4321,.1263;4.3916,.6466,1.7195;5.0884,-1.3865,-1.5285;3.8455,-2.6055,-1.2077;3.9595,-1.8521,-2.7994; Gaussian 16 GINC-CIBELES09 ALCAMI Optimization butralin CONF2 gas EM64L-G16RevC.01 120 C1[X(C14H21N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7386,3.6688,.6448;1.4072,-2.3421,1.3807;1.2508,2.9964,1.1556;.6365,-3.0668,-.5158;1.967,.5166,.6661;.0902,2.7749,.7736;.7639,-2.2025,.3458;-3.642,-.222,-.624;-2.1748,-.0049,-.232;-3.7024,-.7985,-2.0568;-4.443,1.0909,-.592;-4.2941,-1.2186,.3611;3.1186,-.2946,.2309;.6461,.3221,.4624;-1.6499,1.2238,.1371;-1.2834,-1.0827,-.2079;-.303,1.4017,.4686;.0404,-.9363,.1638;3.0687,-.576,-1.2856;4.3795,.468,.6416;4.0503,-1.6647,-1.7269;3.1103,-1.2432,.7695;-3.1791,-1.7548,-2.1342;-4.7422,-.965,-2.3525;-3.2496,-.1081,-2.7735;-4.464,1.5305,.409;-4.0366,1.8317,-1.2861;-5.4768,.8949,-.8866;-4.2593,-.8342,1.3839;-5.3417,-1.3828,.0929;-3.7939,-2.1902,.349;-2.268,2.1073,.1678;-1.6175,-2.0843,-.4447;2.1799,1.473,.9268;3.2653,.362,-1.8177;2.0591,-.8829,-1.5709;5.2699,-.1083,.3888;4.4405,1.4321,.1263;4.3916,.6466,1.7195;5.0884,-1.3865,-1.5285;3.8455,-2.6055,-1.2077;3.9595,-1.8521,-2.7994; Optimization butralin CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 19 19 19 20 20 20 21 21 21 6 7 6 7 13 14 34 17 18 9 10 11 12 15 16 23 24 25 26 27 28 29 30 31 19 20 22 17 18 17 32 18 33 21 35 36 37 38 39 40 41 42 1.2258 1.2265 1.2418 1.227 1.4744 1.3506 1.0139 1.4606 1.4696 1.5341 1.5457 1.5382 1.5456 1.3861 1.3988 1.0928 1.0938 1.0933 1.0935 1.0935 1.0927 1.0933 1.0938 1.0928 1.5432 1.5298 1.0908 1.4374 1.4282 1.3985 1.0787 1.3829 1.0821 1.5308 1.0962 1.0932 1.0904 1.0949 1.0927 1.0929 1.0939 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 13 13 14 1 1 3 2 2 4 9 9 9 10 10 11 8 8 15 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 5 5 5 19 19 20 5 5 17 9 9 17 9 9 18 6 6 14 7 7 14 13 13 13 21 21 35 13 13 13 37 37 38 19 19 19 40 40 41 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 34 34 3 17 17 4 18 18 10 11 12 11 12 12 15 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 20 22 20 22 22 17 18 18 17 32 32 18 33 33 14 15 15 14 16 16 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 129.8036 115.5223 112.3366 122.2891 118.794 118.9168 124.5248 117.4353 117.9579 109.0903 111.8353 109.3851 108.4981 109.4993 108.5023 123.7516 120.317 115.9214 111.9182 110.1555 110.8466 107.6305 107.9292 108.2226 111.8504 111.8068 109.5134 108.4121 107.5019 107.5729 110.8626 110.1617 111.9056 108.2229 107.9623 107.5868 111.4183 106.8728 109.0738 112.4191 109.0516 107.8901 122.4732 124.9713 112.5031 122.7231 121.107 116.1629 122.2148 120.8435 116.8973 121.9589 115.3636 122.6369 121.6383 114.419 123.7406 113.0942 108.3713 109.7224 110.7104 108.4996 106.2162 110.3225 111.0138 110.8216 108.105 107.8235 108.6499 112.0643 110.7788 110.5878 108.0995 107.5059 107.6313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 14 14 14 34 34 34 13 13 34 34 1 1 3 3 2 2 4 4 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 16 16 8 8 15 15 5 5 5 20 20 20 22 22 22 5 5 5 19 19 19 22 22 22 5 5 18 18 5 5 17 17 9 9 32 32 9 9 33 33 13 13 13 35 35 35 36 36 36 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 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 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 20 22 19 20 22 17 18 17 18 14 15 14 15 14 16 14 16 15 16 15 16 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 21 35 36 21 35 36 21 35 36 37 38 39 37 38 39 37 38 39 6 15 6 15 7 16 7 16 6 14 6 14 7 14 7 14 40 41 42 40 41 42 40 41 42 52.0456 175.2122 -68.3944 -109.0462 14.1204 130.5137 -154.8176 22.351 6.7521 -176.0794 173.4706 -4.2709 -6.6122 175.6463 44.3683 -130.6493 -138.7743 46.2081 121.503 -59.6989 1.479 -179.7228 -118.7464 60.0518 60.0166 179.7168 -60.5334 -177.9227 -58.2225 61.5273 -59.6635 60.0367 179.7865 -61.5199 60.2807 179.4109 178.1098 -60.0895 59.0407 59.2203 -178.9791 -59.8489 60.2423 -179.9933 -60.3523 179.7412 -60.4944 59.1466 -62.0022 57.7622 177.4032 -178.8786 0.1169 2.2749 -178.7296 -178.7408 -1.2386 0.1482 177.6503 -166.8845 69.9736 -45.5988 73.1748 -49.9671 -165.5395 -46.4314 -169.5733 74.8542 177.2187 -62.9621 57.8744 -60.2383 59.581 -179.5826 60.0416 179.8608 -59.3027 -3.6303 173.9461 178.8809 -3.5427 14.0632 -171.3939 -168.5222 6.0207 177.29 -0.4344 -1.7517 -179.4762 170.2723 -4.6262 -7.323 177.7784 -61.8017 59.018 178.2661 60.0364 -179.1438 -59.8957 176.2247 -62.9555 56.2926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00207 0.00214 0.00253 0.00277 0.00335 0.00388 0.00398 0.00574 0.00650 0.00975 0.01461 0.01551 0.01600 0.01744 0.01963 0.02147 0.02477 0.02725 0.02927 0.03545 0.03848 0.04102 0.04374 0.04506 0.04526 0.04550 0.04589 0.04604 0.04623 0.04647 0.04703 0.04763 0.04785 0.04885 0.05081 0.05279 0.05693 0.06007 0.07263 0.10759 0.11073 0.11737 0.11813 0.11920 0.11984 0.12155 0.12352 0.12437 0.12685 0.13138 0.13168 0.13453 0.13565 0.14523 0.14585 0.14771 0.14791 0.14824 0.15792 0.16134 0.16428 0.17324 0.17943 0.18081 0.18181 0.18867 0.18971 0.20620 0.21310 0.21985 0.22409 0.23041 0.23486 0.24754 0.25364 0.26762 0.26908 0.27298 0.27607 0.29426 0.29784 0.30120 0.31440 0.32209 0.32643 0.33082 0.33089 0.33123 0.33157 0.33191 0.33325 0.33337 0.33348 0.33385 0.33649 0.33906 0.34064 0.34087 0.34195 0.34251 0.34580 0.34686 0.35269 0.35732 0.36725 0.37753 0.39718 0.40672 0.43271 0.47052 0.47604 0.48874 0.51261 0.53821 0.56957 0.71662 0.73025 0.75257 1.03057 Angle between quadratic step and forces= 79.34 degrees. 1 2 0.00019959 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.31634 2.31779 2.34670 2.31874 2.78612 2.55227 1.91608 2.76006 2.77708 2.89903 2.92087 2.90683 2.92085 2.61938 2.64341 2.06518 2.06694 2.06601 2.06633 2.06636 2.06494 2.06595 2.06695 2.06514 2.91625 2.89082 2.06138 2.71635 2.69885 2.64279 2.03853 2.61322 2.04480 2.89289 2.07149 2.06580 2.06060 2.06903 2.06487 2.06525 2.06719 2.06453 2.26550 2.01624 1.96064 2.13435 2.07335 2.07549 2.17337 2.04963 2.05875 1.90399 1.95189 1.90913 1.89365 1.91112 1.89372 2.15987 2.09993 2.02321 1.95334 1.92258 1.93464 1.87851 1.88372 1.88884 1.95216 1.95140 1.91137 1.89215 1.87626 1.87750 1.93492 1.92268 1.95312 1.88885 1.88430 1.87774 1.94462 1.86528 1.90370 1.96208 1.90331 1.88304 2.13756 2.18116 1.96355 2.14192 2.11372 2.02742 2.13305 2.10912 2.04024 2.12858 2.01348 2.14042 2.12299 1.99699 2.15968 1.97387 1.89144 1.91502 1.93226 1.89368 1.85382 1.92549 1.93756 1.93420 1.88679 1.88188 1.89630 1.95589 1.93345 1.93012 1.88669 1.87633 1.87852 0.90837 3.05803 -1.19371 -1.90322 0.24645 2.27789 -2.70208 0.39010 0.11785 -3.07317 3.02763 -0.07454 -0.11541 3.06561 0.77437 -2.28026 -2.42207 0.80648 2.12063 -1.04194 0.02581 -3.13675 -2.07252 1.04810 1.04749 3.13665 -1.05651 -3.10534 -1.01617 1.07385 -1.04132 1.04784 3.13787 -1.07373 1.05210 3.13131 3.10860 -1.04876 1.03045 1.03359 -3.12377 -1.04456 1.05143 -3.14148 -1.05335 3.13708 -1.05583 1.03230 -1.08214 1.00814 3.09627 -3.12202 0.00204 0.03970 -3.11942 -3.11961 -0.02162 0.00259 3.10058 -2.91268 1.22127 -0.79585 1.27714 -0.87209 -2.88921 -0.81038 -2.95961 1.30645 3.09305 -1.09890 1.01010 -1.05136 1.03988 -3.13431 1.04792 3.13916 -1.03503 -0.06336 3.03593 3.12206 -0.06183 0.24545 -2.99139 -2.94127 0.10508 3.09429 -0.00758 -0.03057 -3.13245 2.97181 -0.08074 -0.12781 3.10282 -1.07864 1.03006 3.11133 1.04783 -3.12665 -1.04538 3.07570 -1.09878 0.98249 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00003 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00003 -0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00012 0.00013 0.00013 0.00014 0.00015 0.00016 -0.00006 -0.00006 -0.00009 -0.00009 0.00009 0.00005 0.00009 0.00005 0.00026 0.00023 0.00021 0.00019 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 0.00009 0.00007 0.00009 0.00020 0.00018 0.00020 0.00017 0.00016 0.00018 0.00020 0.00018 0.00020 0.00015 0.00012 0.00013 0.00017 0.00014 0.00015 0.00013 0.00011 0.00012 0.00004 0.00009 0.00004 0.00009 -0.00006 -0.00003 -0.00006 -0.00003 -0.00003 -0.00007 -0.00002 -0.00006 -0.00002 -0.00004 -0.00004 -0.00006 0.00016 0.00015 0.00016 0.00019 0.00018 0.00019 0.00016 0.00015 0.00016 -0.00000 0.00001 0.00004 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00003 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00003 -0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00012 0.00013 0.00013 0.00014 0.00015 0.00016 -0.00006 -0.00006 -0.00009 -0.00009 0.00009 0.00005 0.00009 0.00005 0.00026 0.00023 0.00021 0.00019 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 0.00009 0.00007 0.00009 0.00020 0.00018 0.00020 0.00017 0.00016 0.00018 0.00020 0.00018 0.00020 0.00015 0.00012 0.00013 0.00017 0.00014 0.00015 0.00013 0.00011 0.00012 0.00004 0.00009 0.00004 0.00009 -0.00006 -0.00003 -0.00006 -0.00003 -0.00003 -0.00007 -0.00002 -0.00006 -0.00002 -0.00004 -0.00004 -0.00006 0.00016 0.00015 0.00016 0.00019 0.00018 0.00019 0.00016 0.00015 0.00016 2.31634 2.31780 2.34673 2.31873 2.78612 2.55225 1.91608 2.76006 2.77706 2.89904 2.92085 2.90683 2.92083 2.61940 2.64339 2.06519 2.06694 2.06601 2.06633 2.06637 2.06495 2.06595 2.06695 2.06514 2.91625 2.89080 2.06138 2.71639 2.69885 2.64278 2.03853 2.61323 2.04481 2.89288 2.07149 2.06580 2.06061 2.06904 2.06487 2.06525 2.06719 2.06453 2.26552 2.01621 1.96066 2.13434 2.07334 2.07550 2.17335 2.04962 2.05878 1.90398 1.95192 1.90912 1.89365 1.91112 1.89372 2.15988 2.09992 2.02321 1.95334 1.92259 1.93464 1.87850 1.88371 1.88884 1.95217 1.95141 1.91137 1.89214 1.87625 1.87749 1.93492 1.92269 1.95313 1.88884 1.88429 1.87774 1.94462 1.86529 1.90371 1.96209 1.90328 1.88303 2.13755 2.18114 1.96358 2.14194 2.11369 2.02744 2.13307 2.10911 2.04023 2.12861 2.01348 2.14039 2.12299 1.99701 2.15965 1.97387 1.89146 1.91501 1.93226 1.89368 1.85380 1.92549 1.93756 1.93422 1.88677 1.88188 1.89629 1.95589 1.93346 1.93013 1.88668 1.87633 1.87852 0.90848 3.05816 -1.19357 -1.90308 0.24660 2.27805 -2.70214 0.39004 0.11776 -3.07325 3.02773 -0.07449 -0.11532 3.06565 0.77463 -2.28003 -2.42186 0.80667 2.12056 -1.04200 0.02573 -3.13683 -2.07260 1.04802 1.04744 3.13660 -1.05655 -3.10535 -1.01619 1.07385 -1.04134 1.04782 3.13785 -1.07371 1.05212 3.13133 3.10860 -1.04875 1.03046 1.03360 -3.12375 -1.04455 1.05145 -3.14146 -1.05333 3.13707 -1.05583 1.03230 -1.08215 1.00814 3.09627 -3.12203 0.00202 0.03969 -3.11944 -3.11955 -0.02153 0.00266 3.10067 -2.91249 1.22145 -0.79565 1.27732 -0.87193 -2.88903 -0.81018 -2.95943 1.30665 3.09319 -1.09877 1.01023 -1.05119 1.04003 -3.13416 1.04805 3.13927 -1.03491 -0.06332 3.03602 3.12210 -0.06175 0.24539 -2.99142 -2.94133 0.10505 3.09427 -0.00765 -0.03059 -3.13251 2.97179 -0.08079 -0.12785 3.10276 -1.07849 1.03020 3.11149 1.04802 -3.12647 -1.04519 3.07587 -1.09863 0.98266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000883 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.856415e-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 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 19 19 19 20 20 20 21 21 21 6 7 6 7 13 14 34 17 18 9 10 11 12 15 16 23 24 25 26 27 28 29 30 31 19 20 22 17 18 17 32 18 33 21 35 36 37 38 39 40 41 42 1.2258 1.2265 1.2418 1.227 1.4744 1.3506 1.0139 1.4606 1.4696 1.5341 1.5457 1.5382 1.5456 1.3861 1.3988 1.0928 1.0938 1.0933 1.0935 1.0935 1.0927 1.0933 1.0938 1.0928 1.5432 1.5298 1.0908 1.4374 1.4282 1.3985 1.0787 1.3829 1.0821 1.5308 1.0962 1.0932 1.0904 1.0949 1.0927 1.0929 1.0939 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 13 13 14 1 1 3 2 2 4 9 9 9 10 10 11 8 8 15 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 5 5 5 19 19 20 5 5 17 9 9 17 9 9 18 6 6 14 7 7 14 13 13 13 21 21 35 13 13 13 37 37 38 19 19 19 40 40 41 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 34 34 3 17 17 4 18 18 10 11 12 11 12 12 15 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 20 22 20 22 22 17 18 18 17 32 32 18 33 33 14 15 15 14 16 16 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 129.8036 115.5223 112.3366 122.2891 118.794 118.9168 124.5248 117.4353 117.9579 109.0903 111.8353 109.3851 108.4981 109.4993 108.5023 123.7516 120.317 115.9214 111.9182 110.1555 110.8466 107.6305 107.9292 108.2226 111.8504 111.8068 109.5134 108.4121 107.5019 107.5729 110.8626 110.1617 111.9056 108.2229 107.9623 107.5868 111.4183 106.8728 109.0738 112.4191 109.0516 107.8901 122.4732 124.9713 112.5031 122.7231 121.107 116.1629 122.2148 120.8435 116.8973 121.9589 115.3636 122.6369 121.6383 114.419 123.7406 113.0942 108.3713 109.7224 110.7104 108.4996 106.2162 110.3225 111.0138 110.8216 108.105 107.8235 108.6499 112.0643 110.7788 110.5878 108.0995 107.5059 107.6313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 14 14 34 34 34 13 13 34 34 1 1 3 3 2 2 4 4 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 16 16 8 8 15 15 5 5 5 20 20 20 22 22 22 5 5 5 19 19 19 22 22 22 5 5 18 18 5 5 17 17 9 9 32 32 9 9 33 33 13 13 13 35 35 35 36 36 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 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 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 19 20 22 19 20 22 17 18 17 18 14 15 14 15 14 16 14 16 15 16 15 16 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 21 35 36 21 35 36 21 35 36 37 38 39 37 38 39 37 38 39 6 15 6 15 7 16 7 16 6 14 6 14 7 14 7 14 40 41 42 40 41 42 40 41 52.0456 175.2122 -68.3944 -109.0462 14.1204 130.5137 -154.8176 22.351 6.7521 -176.0794 173.4706 -4.2709 -6.6122 175.6463 44.3683 -130.6493 -138.7743 46.2081 121.503 -59.6989 1.479 -179.7228 -118.7464 60.0518 60.0166 179.7168 -60.5334 -177.9227 -58.2225 61.5273 -59.6635 60.0367 179.7865 -61.5199 60.2807 179.4109 178.1098 -60.0895 59.0407 59.2203 -178.9791 -59.8489 60.2423 -179.9933 -60.3523 179.7412 -60.4944 59.1466 -62.0022 57.7622 177.4032 -178.8786 0.1169 2.2749 -178.7296 -178.7408 -1.2386 0.1482 177.6503 -166.8845 69.9736 -45.5988 73.1748 -49.9671 -165.5395 -46.4314 -169.5733 74.8542 177.2187 -62.9621 57.8744 -60.2383 59.581 -179.5826 60.0416 179.8608 -59.3027 -3.6303 173.9461 178.8809 -3.5427 14.0632 -171.3939 -168.5222 6.0207 177.29 -0.4344 -1.7517 -179.4762 170.2723 -4.6262 -7.323 177.7784 -61.8017 59.018 178.2661 60.0364 -179.1438 -59.8957 176.2247 -62.9555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 609 A 588 A 588 924 609 79 79 1803.3395782700 42 42 42 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 -0.0482462795 0.000000 6.424690 0.000000 2.161213 5.345576 0.000000 6.971767 2.171607 6.319324 0.000000 4.154116 2.999380 2.627152 4.001020 0.000000 1.225753 5.318547 1.241819 6.007199 2.938327 0.000000 6.067827 1.226522 5.284096 1.227026 2.990573 5.040966 0.000000 5.017648 5.831651 6.120813 5.139039 5.802597 4.986304 4.926949 0.000000 4.040655 4.570997 4.761092 4.166383 4.269962 3.724025 3.714718 1.534102 0.000000 6.003264 6.348857 7.018253 5.132842 6.425436 5.929947 5.262335 1.545656 2.508697 0.000000 4.679436 7.064098 6.253346 6.564493 6.557430 5.024938 6.231957 1.538230 2.544608 2.502776 0.000000 6.050465 5.899755 7.010283 5.338093 6.504252 5.944754 5.152862 1.545645 2.513276 2.524474 2.502833 0.000000 5.545959 2.905689 3.895451 3.795219 1.474351 4.345999 3.032769 6.814783 5.321444 7.212080 7.731352 7.471206 0.000000 3.626373 2.919038 2.828109 3.527287 1.350603 2.534163 2.530051 4.456849 2.923388 5.148955 5.253657 5.175860 2.558767 0.000000 2.658213 4.858829 3.548794 4.905386 3.723149 2.416403 4.196364 2.576366 1.386117 3.621555 2.889691 3.606551 5.005289 2.488040 0.000000 4.858015 3.368888 4.992098 2.778019 3.726525 4.210855 2.398367 2.544931 1.398831 3.057916 3.854164 3.066987 4.493499 2.479085 2.360766 0.000000 2.315241 4.215786 2.330106 4.671092 2.444388 1.460562 3.760792 3.870263 2.443963 4.772314 4.284970 4.775650 3.826358 1.437432 1.398506 2.755232 0.000000 4.695232 2.307583 4.232654 2.314300 2.464740 3.761332 1.469568 3.832908 2.435453 4.354263 4.978135 4.348209 3.145052 1.428168 2.743022 1.382854 2.382708 0.000000 6.020002 3.604012 4.693243 3.565499 2.493377 4.933630 3.258694 6.752522 5.378701 6.818581 7.725620 7.572061 1.543211 3.119517 5.246795 4.512160 4.284492 3.376593 0.000000 6.036519 4.156610 4.055292 5.276836 2.413111 4.872079 4.504607 8.149933 6.629093 8.614122 8.930012 8.840509 1.529754 3.740551 6.097477 5.932549 4.777754 4.585609 2.553883 0.000000 7.550141 4.135428 6.154031 3.884199 3.850322 6.453313 3.922431 7.903717 6.613693 7.807946 9.000930 8.613238 2.564819 4.508792 6.656587 5.576265 5.759683 4.492705 1.530849 3.204210 0.000000 6.241539 2.117017 4.645525 3.331332 2.101130 5.026538 2.570112 6.969802 5.519823 7.389162 8.022063 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0.4201683 0.2251998 0.1659372 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= 588 RedAO= T EigKep= 2.35D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 8.67D-07 NBFU= 583 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= 608 608 608 608 608 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1011.43915035308 -1011.43915035308 0.000000000001 -1011.43915035312 -0.000000000042 -1011.43915035 3 1.007346099295e+03 -5.964791373320e+03 2.142714791682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414824080 LenY= 1414452590 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13007 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.38% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.98D-14 1.00D-09 XBig12= 3.62D+02 1.28D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.98D-14 1.00D-09 XBig12= 1.74D+02 2.57D+00. 126 vectors produced by pass 2 Test12= 3.98D-14 1.00D-09 XBig12= 1.12D+00 1.08D-01. 126 vectors produced by pass 3 Test12= 3.98D-14 1.00D-09 XBig12= 5.17D-03 4.36D-03. 126 vectors produced by pass 4 Test12= 3.98D-14 1.00D-09 XBig12= 1.52D-05 2.92D-04. 104 vectors produced by pass 5 Test12= 3.98D-14 1.00D-09 XBig12= 2.21D-08 1.27D-05. 37 vectors produced by pass 6 Test12= 3.98D-14 1.00D-09 XBig12= 2.96D-11 4.13D-07. 3 vectors produced by pass 7 Test12= 3.98D-14 1.00D-09 XBig12= 4.35D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 774 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.278 2.114 237.115 10.215 -0.156 150.394 393.376 4.939 397.142 39.109 -1.434 245.578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41246S 2024-09-14T21:25:58.000 -19.17644 -19.17514 -19.17003 -19.16762 -14.56874 -14.56584 -14.36036 -10.28359 -10.25806 -10.25703 -10.22987 -10.22377 -10.21617 -10.21399 -10.21114 -10.18455 -10.17990 -10.17677 -10.17665 -10.17606 -10.17058 -1.25321 -1.24523 -1.07886 -1.07005 -0.98371 -0.91040 -0.85320 -0.85201 -0.81561 -0.78542 -0.75235 -0.72666 -0.71977 -0.70566 -0.69868 -0.66954 -0.64937 -0.62143 -0.59645 -0.58910 -0.57135 -0.56211 -0.55427 -0.55028 -0.54220 -0.53943 -0.52586 -0.51496 -0.50344 -0.48209 -0.47605 -0.46204 -0.45462 -0.45255 -0.44152 -0.42770 -0.41938 -0.41238 -0.40824 -0.40367 -0.39928 -0.38769 -0.38582 -0.37947 -0.36653 -0.36368 -0.35543 -0.35403 -0.34865 -0.33762 -0.33450 -0.33052 -0.32861 -0.32521 -0.31855 -0.30988 -0.29525 -0.24143 -0.11512 -0.10037 -0.03168 -0.02683 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1.51801 1.52382 1.53086 1.53450 1.54207 1.54845 1.55437 1.56180 1.57076 1.57559 1.58432 1.59030 1.59474 1.60594 1.61424 1.61727 1.62410 1.63662 1.63838 1.64901 1.65972 1.66472 1.66730 1.67994 1.68711 1.69219 1.70078 1.70429 1.70972 1.72019 1.72464 1.73885 1.74540 1.74899 1.75464 1.75998 1.76144 1.77487 1.79292 1.80457 1.81739 1.82648 1.83640 1.84922 1.85752 1.86389 1.88031 1.88915 1.90231 1.90906 1.91805 1.92231 1.93494 1.94484 1.95611 1.96475 1.98068 1.99067 2.00327 2.02605 2.03668 2.05910 2.06339 2.07343 2.09472 2.09910 2.12069 2.12225 2.13258 2.14596 2.15047 2.16307 2.17601 2.19041 2.19555 2.19907 2.21062 2.22608 2.23765 2.25559 2.27626 2.28102 2.29550 2.30371 2.31346 2.33816 2.35543 2.36203 2.37822 2.40776 2.41840 2.42340 2.43907 2.45037 2.46555 2.46901 2.47735 2.48398 2.49047 2.49973 2.51077 2.51592 2.51699 2.52880 2.53406 2.54555 2.54626 2.55798 2.56152 2.57006 2.57513 2.57724 2.59372 2.59925 2.60497 2.61395 2.63658 2.64012 2.64297 2.65170 2.65825 2.68908 2.69792 2.70948 2.72667 2.73334 2.73679 2.74375 2.75629 2.75777 2.77046 2.78688 2.79012 2.79769 2.80733 2.82186 2.82453 2.82761 2.84258 2.84949 2.85062 2.86610 2.87371 2.89211 2.90576 2.91384 2.92764 2.93409 2.93967 2.96223 2.96568 2.98723 2.99996 3.00839 3.04440 3.05510 3.07872 3.12242 3.13125 3.13392 3.15282 3.16879 3.18155 3.20137 3.22955 3.26074 3.26578 3.27998 3.28844 3.30519 3.33649 3.34497 3.35950 3.38850 3.40013 3.42438 3.45341 3.54058 3.56533 3.59087 3.60901 3.63801 3.70310 3.74157 3.75531 3.75833 3.77020 3.77181 3.77653 3.78337 3.79238 3.80586 3.80807 3.81738 3.82391 3.82619 3.83425 3.84422 3.84868 3.86360 3.96589 3.99869 4.04162 4.09320 4.14648 4.23057 4.25729 4.26310 4.31867 4.40318 4.52633 4.54524 4.69404 4.73727 4.80624 4.84108 4.99427 5.02468 5.07509 5.09343 5.10119 5.13113 5.14899 5.20252 5.24251 5.70213 5.74692 6.24148 6.25043 23.56699 23.79849 23.80581 23.85303 23.90638 23.91079 23.95476 23.95665 23.95680 23.97554 23.97843 23.98272 24.06258 24.14772 35.38641 35.40980 35.67178 49.88778 49.89585 49.97908 50.00079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.000377 0.076946 -0.045160 0.075630 -0.024075 -0.258878 -0.294681 0.526476 0.722540 -0.538227 -0.541946 -0.531492 -0.333057 0.089865 -0.369480 -0.513313 -0.265968 0.050863 -0.015276 -0.626193 -0.603581 0.207122 0.143641 0.146497 0.147027 0.147573 0.149165 0.155692 0.148271 0.146742 0.139737 0.176349 0.151353 0.343761 0.145138 0.163740 0.152753 0.155800 0.161773 0.132404 0.157502 0.147343 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C C C C C C C C C C -0.000377 0.076946 -0.045160 0.075630 0.319686 -0.258878 -0.294681 0.526476 0.722540 -0.101061 -0.089516 -0.096743 -0.125935 0.089865 -0.193130 -0.361960 -0.265968 0.050863 0.293602 -0.155867 -0.166332 0.00000 5.21105237e-01 -5.80056003e-01 6.02118460e-01 2.75278192e+02 2.11378180e+00 2.37114744e+02 1.02148599e+01 -1.55966396e-01 1.50393604e+02 -4.8418 -1.8642 -0.0005 0.0004 0.0005 2.4672 29.5421 31.1468 33.8194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5260 31.1364 33.8060 48.7713 58.5042 84.1355 99.6449 118.2821 130.8123 166.9361 185.7010 198.2067 224.6015 232.7347 249.1449 255.2169 260.2508 280.0316 292.6463 297.0205 316.9416 335.8749 344.2827 366.7354 382.1239 389.8980 402.8245 438.8636 444.9230 463.2474 500.5861 525.7561 538.0147 557.4997 636.7502 675.8254 694.9817 707.8713 737.7543 746.3825 753.2994 784.4417 787.6920 833.4198 842.8460 849.3792 925.6659 929.5171 939.5875 941.8319 950.5174 964.0637 971.4630 972.8180 998.5750 1014.8306 1046.7713 1051.9781 1056.6278 1132.2871 1147.5570 1158.9522 1179.3802 1190.1238 1225.9577 1228.1589 1239.2286 1285.6807 1293.3947 1301.4502 1319.5343 1348.9635 1367.3557 1378.1152 1387.5208 1398.1109 1406.4598 1408.1225 1421.3130 1424.2162 1432.2322 1442.0080 1470.8855 1486.4830 1489.6518 1492.8946 1494.2790 1499.6761 1503.2317 1509.6127 1510.1063 1515.9868 1516.2214 1526.8815 1539.7188 1563.8984 1576.9928 1620.1178 1664.1279 3020.4558 3021.0285 3021.3465 3025.8812 3028.1339 3028.2845 3063.5038 3072.6879 3086.4698 3088.2382 3089.7617 3093.2575 3094.5354 3095.9004 3096.4108 3096.8112 3098.1394 3120.8094 3203.4033 3240.0570 3498.3984 4.0682 4.1828 3.5629 5.3295 4.3058 6.4079 3.6158 3.2319 3.6194 3.3489 4.7696 7.0134 1.7673 1.2906 1.6424 2.0220 1.8054 1.4408 2.0818 2.3367 3.0199 3.7094 1.1031 2.9991 4.4837 3.3818 3.4179 5.0744 3.2864 2.7036 4.4873 4.1040 4.1514 3.3249 3.5333 4.7773 1.2654 6.5515 9.5769 6.2617 7.7146 6.0410 1.4613 3.3129 2.5282 2.8918 1.8884 4.6065 2.4565 1.8586 2.1568 1.3701 2.0327 1.2140 1.3555 1.8013 3.0364 1.3862 1.3815 2.5237 2.6251 2.2382 2.4602 1.9209 2.6590 2.8654 2.1902 3.5784 4.2629 1.2266 2.7442 1.2474 4.7880 3.2010 1.4059 1.3485 1.3403 1.1985 1.3040 1.2378 2.8180 1.2066 2.9278 1.0462 1.0450 1.0705 1.0596 1.0453 1.0501 1.0942 1.0607 1.0815 1.0486 1.1037 3.6714 9.0860 8.9426 1.8840 6.9345 1.0663 1.0343 1.0345 1.0395 1.0360 1.0369 1.0894 1.0902 1.1023 1.1023 1.1030 1.1017 1.1022 1.1009 1.1020 1.1011 1.0990 1.0989 1.0901 1.0893 1.0768 0.0021 0.0024 0.0024 0.0075 0.0087 0.0267 0.0212 0.0266 0.0365 0.0550 0.0969 0.1623 0.0525 0.0412 0.0601 0.0776 0.0720 0.0666 0.1050 0.1215 0.1787 0.2466 0.0770 0.2377 0.3857 0.3029 0.3268 0.5758 0.3833 0.3418 0.6625 0.6684 0.7080 0.6089 0.8441 1.2856 0.3601 1.9342 3.0711 2.0553 2.5793 2.1902 0.5342 1.3558 1.0582 1.2292 0.9533 2.3450 1.2777 0.9714 1.1481 0.7503 1.1302 0.6769 0.7963 1.0930 1.9602 0.9038 0.9087 1.9063 2.0368 1.7712 2.0162 1.6030 2.3546 2.5465 1.9817 3.4850 4.2017 1.2240 2.8152 1.3374 5.2743 3.5819 1.5947 1.5531 1.5620 1.4001 1.5520 1.4793 3.4058 1.4782 3.7321 1.3620 1.3663 1.4057 1.3940 1.3852 1.3980 1.4691 1.4252 1.4644 1.4204 1.5160 5.1282 13.0931 13.1031 2.9135 11.3146 5.7317 5.5616 5.5639 5.6078 5.5972 5.6027 6.0238 6.0647 6.1867 6.1937 6.2038 6.2107 6.2190 6.2169 6.2250 6.2215 6.2151 6.3061 6.5910 6.7377 7.7650 0.6085 1.8598 0.0823 0.2115 1.3931 2.2638 1.2737 0.3716 0.5291 0.9048 0.6582 5.5311 0.8208 0.2267 0.6271 0.5023 0.3624 0.3061 0.7184 1.2127 0.1000 0.4053 0.1679 0.4004 0.2242 0.4022 0.4056 3.1522 0.3362 0.3964 1.3930 14.9339 2.9334 3.6433 10.7853 6.5723 47.4849 4.9290 13.0653 12.1382 15.3854 4.7457 3.9251 7.2063 3.4517 3.5904 2.9722 37.3620 17.6934 13.2574 6.3080 0.8849 8.8182 0.2211 3.1047 1.5617 1.2057 0.9062 0.0515 26.3286 62.8281 8.5665 29.0414 10.2408 3.3675 0.7866 152.2741 258.2249 273.9291 2.6003 124.0806 10.3553 114.9718 54.5803 18.4686 13.0167 12.5284 9.5202 12.0783 14.9420 3.1415 4.1541 65.2630 0.0102 0.0490 2.9753 3.9483 6.7611 5.1622 17.5805 8.4941 15.0911 9.1113 2.8367 218.4848 359.4414 273.6619 52.0603 174.3493 10.6982 25.6593 21.9621 17.7939 33.3535 9.2804 12.1193 5.4996 1.1345 9.6822 7.3408 16.0041 29.8098 80.7047 44.3768 34.1258 34.0389 23.0039 0.6094 6.2829 113.7176 -0.07 -0.04 0.22 0.03 -0.07 -0.00 -0.00 -0.02 -0.08 0.01 -0.01 0.05 0.00 -0.03 -0.09 -0.03 -0.03 0.06 0.02 -0.04 0.01 0.02 0.01 -0.03 0.01 -0.00 -0.00 0.05 -0.08 -0.11 -0.01 0.01 0.06 0.02 0.12 -0.10 0.01 -0.02 -0.04 0.01 -0.03 -0.03 -0.01 -0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 0.00 0.11 0.02 -0.00 -0.04 -0.14 -0.06 0.20 0.17 0.02 -0.08 0.03 0.07 -0.09 -0.17 0.05 -0.07 -0.13 0.03 -0.16 -0.07 -0.01 0.07 0.10 -0.03 -0.06 0.09 -0.00 0.02 0.04 0.01 0.19 -0.05 0.03 0.12 -0.13 0.03 0.13 -0.17 -0.02 -0.00 0.04 0.02 -0.01 -0.00 0.00 -0.03 -0.12 0.08 0.19 -0.05 -0.02 0.06 0.03 -0.00 -0.03 -0.13 -0.03 0.02 -0.20 0.03 -0.11 -0.18 -0.04 0.27 0.20 -0.16 0.14 0.22 -0.04 0.27 0.19 0.00 0.01 -0.13 -0.03 0.07 -0.08 -0.01 -0.00 -0.06 0.01 -0.01 -0.16 -0.01 -0.01 -0.01 -0.00 0.00 -0.08 -0.01 0.02 -0.10 -0.03 -0.01 0.08 -0.02 -0.01 0.01 -0.10 -0.10 0.02 -0.05 -0.02 0.22 0.05 0.08 0.05 0.02 -0.02 0.07 -0.01 0.00 -0.04 -0.01 -0.00 -0.01 -0.01 -0.00 -0.04 -0.01 0.00 -0.05 -0.01 0.00 -0.06 0.11 0.01 0.08 -0.00 -0.04 0.12 0.11 0.04 0.19 -0.01 -0.04 0.09 -0.08 -0.10 -0.08 -0.11 -0.09 0.06 -0.17 -0.16 0.03 0.01 0.03 0.26 -0.13 -0.08 0.23 -0.06 -0.03 0.28 0.11 0.14 0.10 0.04 0.07 0.10 0.06 0.09 -0.05 -0.01 -0.01 0.00 -0.01 -0.00 -0.05 -0.02 -0.01 -0.01 0.19 0.03 0.06 0.11 -0.01 0.01 0.01 -0.06 0.17 0.02 -0.03 0.11 -0.06 -0.06 0.12 0.11 0.06 0.28 0.02 0.02 0.19 0.19 0.05 0.18 0.05 0.02 -0.16 -0.01 -0.03 0.08 0.01 0.01 0.01 -0.01 0.01 0.11 0.00 0.01 0.04 0.02 0.01 -0.05 -0.01 -0.01 0.08 0.01 0.00 -0.01 0.00 0.00 0.03 0.03 -0.16 -0.14 -0.02 -0.01 0.16 0.02 0.18 -0.11 -0.01 0.02 -0.01 0.00 0.00 0.04 0.01 0.00 0.01 -0.00 0.00 0.05 0.01 0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.03 -0.03 0.00 0.04 -0.01 -0.04 -0.07 -0.13 -0.00 0.04 -0.04 0.07 -0.17 -0.26 0.04 -0.14 -0.17 0.01 -0.30 -0.07 0.00 0.09 0.24 -0.06 -0.11 0.21 -0.02 -0.01 0.15 0.02 0.31 -0.02 0.03 0.17 -0.15 0.03 0.21 -0.24 0.01 0.00 -0.02 -0.00 -0.00 0.05 0.01 0.01 0.05 -0.12 -0.06 -0.00 -0.05 -0.00 0.01 -0.01 0.05 -0.03 0.00 0.02 0.01 0.02 0.06 0.00 -0.05 -0.10 -0.18 0.03 -0.05 -0.14 -0.09 -0.09 -0.13 0.06 0.02 -0.25 0.04 0.01 -0.04 -0.07 -0.03 0.32 0.06 -0.04 -0.08 0.00 -0.03 0.04 -0.00 -0.01 0.03 0.04 -0.02 -0.04 0.02 0.01 -0.00 0.02 -0.00 -0.00 0.03 0.04 0.01 0.02 0.02 -0.03 0.02 -0.00 0.01 -0.01 -0.04 -0.02 0.00 -0.03 0.04 0.00 -0.01 0.01 0.03 -0.01 -0.02 -0.00 -0.01 0.04 0.02 -0.02 -0.00 -0.07 0.00 0.01 -0.01 -0.05 -0.11 -0.23 0.18 0.10 0.04 -0.06 -0.00 0.04 0.03 0.03 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction butralin CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 609 A 588 A 588 924 609 79 79 1803.3395782700 42 42 42 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 -0.0482462795 0.000000 6.424690 0.000000 2.161213 5.345576 0.000000 6.971767 2.171607 6.319324 0.000000 4.154116 2.999380 2.627152 4.001020 0.000000 1.225753 5.318547 1.241819 6.007199 2.938327 0.000000 6.067827 1.226522 5.284096 1.227026 2.990573 5.040966 0.000000 5.017648 5.831651 6.120813 5.139039 5.802597 4.986304 4.926949 0.000000 4.040655 4.570997 4.761092 4.166383 4.269962 3.724025 3.714718 1.534102 0.000000 6.003264 6.348857 7.018253 5.132842 6.425436 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0.4201683 0.2251998 0.1659372 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= 588 RedAO= T EigKep= 2.35D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 8.67D-07 NBFU= 583 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= 608 608 608 608 608 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1011.43915035313 -1011.43915035 1 1.007346099256e+03 -5.964791373467e+03 2.142714791868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414824080 LenY= 1414452590 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. PT271.700S 2024-09-14T21:26:35.000 -19.17644 -19.17514 -19.17003 -19.16762 -14.56874 -14.56584 -14.36036 -10.28359 -10.25806 -10.25703 -10.22987 -10.22377 -10.21617 -10.21399 -10.21114 -10.18455 -10.17990 -10.17677 -10.17665 -10.17606 -10.17058 -1.25321 -1.24523 -1.07886 -1.07005 -0.98371 -0.91040 -0.85320 -0.85201 -0.81561 -0.78542 -0.75235 -0.72666 -0.71977 -0.70566 -0.69868 -0.66954 -0.64937 -0.62143 -0.59645 -0.58910 -0.57135 -0.56211 -0.55427 -0.55028 -0.54220 -0.53943 -0.52586 -0.51496 -0.50344 -0.48209 -0.47605 -0.46204 -0.45462 -0.45255 -0.44152 -0.42770 -0.41938 -0.41238 -0.40824 -0.40367 -0.39928 -0.38769 -0.38582 -0.37947 -0.36653 -0.36368 -0.35543 -0.35403 -0.34865 -0.33762 -0.33450 -0.33052 -0.32861 -0.32521 -0.31855 -0.30988 -0.29525 -0.24143 -0.11512 -0.10037 -0.03168 -0.02683 -0.00975 0.00097 0.01124 0.01508 0.01685 0.02223 0.02675 0.03253 0.03882 0.04403 0.04559 0.04828 0.05233 0.05424 0.05983 0.06344 0.06444 0.06945 0.07359 0.07977 0.08157 0.08770 0.08863 0.09290 0.09491 0.10032 0.10287 0.10600 0.11227 0.11405 0.11733 0.12185 0.12308 0.12867 0.13109 0.13513 0.13751 0.14496 0.14623 0.15002 0.15466 0.16051 0.16379 0.16415 0.16939 0.17275 0.17433 0.17871 0.18039 0.18485 0.18693 0.18837 0.19160 0.19448 0.19831 0.20125 0.20383 0.20821 0.20833 0.21052 0.21360 0.21725 0.22205 0.22471 0.22574 0.23105 0.23220 0.23294 0.23874 0.23932 0.24219 0.24384 0.24503 0.24772 0.25074 0.25185 0.25880 0.26134 0.26369 0.26629 0.27010 0.27402 0.27984 0.28213 0.28624 0.28997 0.29591 0.29988 0.30189 0.30408 0.31351 0.31514 0.31621 0.32081 0.32395 0.32886 0.33407 0.33932 0.34027 0.34343 0.34810 0.35224 0.35414 0.36693 0.37646 0.37854 0.38486 0.39349 0.39686 0.40108 0.40444 0.41084 0.41873 0.42052 0.43214 0.43728 0.43751 0.45043 0.45517 0.45533 0.46691 0.46901 0.47018 0.47542 0.48892 0.50356 0.50941 0.51401 0.52247 0.53078 0.53158 0.53880 0.54787 0.55493 0.55631 0.55889 0.56356 0.56853 0.57882 0.58467 0.59259 0.59619 0.60274 0.61604 0.62109 0.62698 0.63324 0.63770 0.63970 0.64555 0.64809 0.65122 0.65748 0.66270 0.66507 0.67092 0.67388 0.67914 0.68998 0.69437 0.70016 0.70761 0.71266 0.71543 0.71905 0.71962 0.73012 0.73111 0.74138 0.75105 0.75772 0.76345 0.76839 0.77107 0.77854 0.78692 0.79525 0.80393 0.81901 0.82363 0.83539 0.83614 0.85489 0.85983 0.87152 0.88536 0.90174 0.90400 0.91349 0.92996 0.93636 0.94148 0.94923 0.95639 0.95748 0.96474 0.96888 0.97834 0.98715 1.01349 1.01654 1.03584 1.03941 1.05098 1.05642 1.07245 1.08117 1.09023 1.09948 1.11206 1.13007 1.13996 1.14258 1.15479 1.16692 1.17776 1.18738 1.19489 1.19741 1.20974 1.21370 1.22419 1.23706 1.24242 1.24618 1.25220 1.25981 1.27172 1.27796 1.29491 1.30927 1.32836 1.33381 1.36540 1.38422 1.39271 1.41090 1.42470 1.42675 1.43106 1.43251 1.44611 1.45523 1.46676 1.47263 1.47504 1.47850 1.48989 1.49278 1.50764 1.51801 1.52382 1.53086 1.53450 1.54207 1.54845 1.55437 1.56180 1.57076 1.57559 1.58432 1.59030 1.59474 1.60594 1.61424 1.61727 1.62410 1.63662 1.63838 1.64901 1.65972 1.66472 1.66730 1.67994 1.68711 1.69219 1.70078 1.70429 1.70972 1.72019 1.72464 1.73885 1.74540 1.74899 1.75464 1.75998 1.76144 1.77487 1.79292 1.80457 1.81739 1.82648 1.83640 1.84922 1.85752 1.86389 1.88031 1.88915 1.90231 1.90906 1.91805 1.92231 1.93494 1.94484 1.95611 1.96475 1.98068 1.99067 2.00327 2.02605 2.03668 2.05910 2.06339 2.07343 2.09472 2.09910 2.12069 2.12225 2.13258 2.14596 2.15047 2.16307 2.17601 2.19041 2.19555 2.19907 2.21062 2.22608 2.23765 2.25559 2.27626 2.28102 2.29550 2.30371 2.31346 2.33816 2.35543 2.36203 2.37822 2.40776 2.41840 2.42340 2.43907 2.45037 2.46555 2.46901 2.47735 2.48398 2.49047 2.49973 2.51077 2.51592 2.51699 2.52880 2.53406 2.54555 2.54626 2.55798 2.56152 2.57006 2.57513 2.57724 2.59372 2.59925 2.60497 2.61395 2.63658 2.64012 2.64297 2.65170 2.65825 2.68908 2.69792 2.70948 2.72667 2.73334 2.73679 2.74375 2.75629 2.75777 2.77046 2.78688 2.79012 2.79769 2.80733 2.82186 2.82453 2.82761 2.84258 2.84949 2.85062 2.86610 2.87371 2.89211 2.90576 2.91384 2.92764 2.93409 2.93967 2.96223 2.96568 2.98723 2.99996 3.00839 3.04440 3.05510 3.07872 3.12242 3.13125 3.13392 3.15282 3.16879 3.18155 3.20137 3.22955 3.26074 3.26578 3.27998 3.28844 3.30519 3.33649 3.34497 3.35950 3.38850 3.40013 3.42438 3.45341 3.54058 3.56533 3.59087 3.60901 3.63801 3.70310 3.74157 3.75531 3.75833 3.77020 3.77181 3.77653 3.78337 3.79238 3.80586 3.80807 3.81738 3.82391 3.82619 3.83425 3.84422 3.84868 3.86360 3.96589 3.99869 4.04162 4.09320 4.14648 4.23057 4.25729 4.26310 4.31867 4.40318 4.52633 4.54524 4.69404 4.73727 4.80624 4.84108 4.99427 5.02468 5.07509 5.09343 5.10119 5.13113 5.14899 5.20252 5.24251 5.70213 5.74692 6.24148 6.25043 23.56699 23.79849 23.80581 23.85303 23.90638 23.91079 23.95476 23.95665 23.95680 23.97554 23.97843 23.98272 24.06258 24.14772 35.38641 35.40980 35.67178 49.88778 49.89585 49.97908 50.00079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.000377 0.076946 -0.045160 0.075630 -0.024075 -0.258878 -0.294681 0.526476 0.722540 -0.538227 -0.541946 -0.531492 -0.333057 0.089865 -0.369480 -0.513313 -0.265968 0.050863 -0.015276 -0.626193 -0.603581 0.207122 0.143641 0.146497 0.147027 0.147573 0.149165 0.155692 0.148271 0.146742 0.139737 0.176349 0.151353 0.343761 0.145138 0.163740 0.152753 0.155800 0.161773 0.132404 0.157502 0.147343 -0.00000 1.3245 -1.4744 1.5304 2.5041 -109.8737 -153.2864 -130.4473 -7.3263 -4.0429 -2.9826 21.3288 -22.0839 0.7552 -7.3263 -4.0429 -2.9826 -19.2014 -44.3239 1.0909 8.8871 1.4691 7.7163 -1.1980 10.9052 0.2171 5.4686 -5643.2271 -2953.5033 -708.7158 -29.2195 24.6070 -44.9288 -3.8734 -2.4017 -0.9712 -1438.5629 -1127.2457 -535.7091 -17.0120 -21.3455 -0.2058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 ALCAMI 2024-09-14T00:00:00.000 0 Wavefunction butralin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1011.4391504 RMSD=2.941e-09 Dipole=-0.515418,-0.3606397,-0.7581862 Quadrupole=16.8429954,-17.2722737,0.4292783,3.017728,-0.8275595,-1.8449839 PG=C01 [X(C14H21N3O4)] 0 -0.7386303836 3.6687503777 0.6447921999 0 1.4072296483 -2.3421067047 1.3806790734 0 1.2508247723 2.9964374064 1.1555787943 0 0.6364546562 -3.0668066897 -0.5157899742 0 1.9669799518 0.5166250668 0.6661084388 0 0.0901698784 2.7748983827 0.7735897675 0 0.7639258073 -2.2024875887 0.3457767866 0 -3.641959663 -0.221956119 -0.6240160084 0 -2.1747521741 -0.0048890383 -0.2320296517 0 -3.7024305157 -0.7984862441 -2.0568485795 0 -4.4429594103 1.0908742611 -0.5919867749 0 -4.2941097041 -1.2186007148 0.3610821436 0 3.1185951492 -0.2946029029 0.230903101 0 0.6460750187 0.3221260522 0.4623702108 0 -1.6499086788 1.2237802722 0.1370643621 0 -1.2834332074 -1.0827098191 -0.2079243165 0 -0.3029627609 1.4017085774 0.4685704731 0 0.0404440324 -0.936349174 0.1638471538 0 3.068739949 -0.575995799 -1.2856171044 0 4.3794778635 0.4680436355 0.6416258685 0 4.0502983562 -1.6647131382 -1.7269071768 0 3.1103261407 -1.2431518814 0.7695166511 0 -3.1791477316 -1.7547851594 -2.1342085705 0 -4.7422390088 -0.9649610604 -2.3525393318 0 -3.2495556871 -0.1080889475 -2.7734578387 0 -4.4639715457 1.530472362 0.4089904587 0 -4.0366019803 1.8316808198 -1.2860756542 0 -5.4768063414 0.8949444648 -0.8866263716 0 -4.2592649948 -0.8342033492 1.3839336221 0 -5.341711097 -1.3828366592 0.0929078092 0 -3.793936378 -2.1901683283 0.3489549732 0 -2.2680315092 2.1073327525 0.1677693686 0 -1.6175395938 -2.084293718 -0.4446852777 0 2.1799435305 1.4730478038 0.9268477268 0 3.2653384185 0.3620116683 -1.8176988558 0 2.0590671859 -0.8829453546 -1.5708676898 0 5.2699222219 -0.1083315971 0.3887928911 0 4.4405465241 1.4321412264 0.1262990939 0 4.3915670119 0.6466218449 1.7195487185 0 5.0883827759 -1.3864658591 -1.5285410155 0 3.8454702368 -2.6055099565 -1.207690917 0 3.9594791096 -1.852067706 -2.7993848975 Gaussian 16 14-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H21N3O4)] 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 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7386,3.6688,.6448;1.4072,-2.3421,1.3807;1.2508,2.9964,1.1556;.6365,-3.0668,-.5158;1.967,.5166,.6661;.0902,2.7749,.7736;.7639,-2.2025,.3458;-3.642,-.222,-.624;-2.1748,-.0049,-.232;-3.7024,-.7985,-2.0568;-4.443,1.0909,-.592;-4.2941,-1.2186,.3611;3.1186,-.2946,.2309;.6461,.3221,.4624;-1.6499,1.2238,.1371;-1.2834,-1.0827,-.2079;-.303,1.4017,.4686;.0404,-.9363,.1638;3.0687,-.576,-1.2856;4.3795,.468,.6416;4.0503,-1.6647,-1.7269;3.1103,-1.2432,.7695;-3.1791,-1.7548,-2.1342;-4.7422,-.965,-2.3525;-3.2496,-.1081,-2.7735;-4.464,1.5305,.409;-4.0366,1.8317,-1.2861;-5.4768,.8949,-.8866;-4.2593,-.8342,1.3839;-5.3417,-1.3828,.0929;-3.7939,-2.1902,.349;-2.268,2.1073,.1678;-1.6175,-2.0843,-.4447;2.1799,1.473,.9268;3.2653,.362,-1.8177;2.0591,-.8829,-1.5709;5.2699,-.1083,.3888;4.4405,1.4321,.1263;4.3916,.6466,1.7195;5.0884,-1.3865,-1.5285;3.8455,-2.6055,-1.2077;3.9595,-1.8521,-2.7994; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum butralin CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 609 A 588 A 588 924 609 79 79 1803.3395782700 42 42 42 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 -0.0482462795 0.000000 6.424690 0.000000 2.161213 5.345576 0.000000 6.971767 2.171607 6.319324 0.000000 4.154116 2.999380 2.627152 4.001020 0.000000 1.225753 5.318547 1.241819 6.007199 2.938327 0.000000 6.067827 1.226522 5.284096 1.227026 2.990573 5.040966 0.000000 5.017648 5.831651 6.120813 5.139039 5.802597 4.986304 4.926949 0.000000 4.040655 4.570997 4.761092 4.166383 4.269962 3.724025 3.714718 1.534102 0.000000 6.003264 6.348857 7.018253 5.132842 6.425436 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0.4201683 0.2251998 0.1659372 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= 588 RedAO= T EigKep= 2.35D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 8.67D-07 NBFU= 583 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= 608 608 608 608 608 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1011.43915035314 -1011.43915035 1 1.007346099256e+03 -5.964791373467e+03 2.142714791868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414824080 LenY= 1414452590 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 2.8879 429.32 0.1087 0.000 79 80 0.67080 79 81 0.20419 -1011.33302085 2 Singlet-A 3.2564 380.74 0.0238 0.000 79 80 -0.20443 79 81 0.66508 3 Singlet-A 3.7520 330.45 0.0022 0.000 76 80 -0.13105 77 80 0.53118 77 81 -0.28669 78 80 -0.29644 4 Singlet-A 3.8104 325.38 0.0104 0.000 75 80 -0.17774 75 81 -0.24927 77 80 0.23317 78 80 0.29596 78 81 0.45637 5 Singlet-A 4.3261 286.59 0.0051 0.000 71 81 0.12956 72 81 -0.18849 73 80 0.23705 74 80 0.40311 74 81 -0.11806 75 80 0.22749 75 81 0.12543 76 80 0.26338 77 80 0.13139 78 80 0.13738 6 Singlet-A 4.3853 282.73 0.0088 0.000 71 80 0.17389 71 81 0.13453 72 80 -0.28904 72 81 -0.19938 73 81 0.10699 74 80 -0.12051 74 81 0.18387 75 80 0.18589 75 81 0.30142 76 81 0.22584 78 80 -0.10655 78 81 0.18738 7 Singlet-A 4.4985 275.61 0.0568 0.000 71 80 0.10158 74 80 -0.13406 74 81 0.10526 75 81 0.10102 76 80 -0.15953 77 80 0.15295 78 80 0.48873 78 81 -0.33319 79 82 0.10937 8 Singlet-A 4.8208 257.19 0.0324 0.000 72 80 0.15299 72 81 0.14955 73 81 -0.12504 75 80 0.30680 75 81 0.18066 76 80 -0.23900 77 80 -0.15826 77 81 -0.20186 78 80 0.13957 78 81 0.32958 79 83 0.16156 9 Singlet-A 4.9567 250.14 0.0007 0.000 71 80 -0.14709 71 81 -0.10121 72 81 0.19049 73 80 -0.21619 74 80 -0.21613 76 80 0.46596 76 81 -0.11490 77 80 0.15122 79 82 0.18966 10 Singlet-A 5.0187 247.04 0.0028 0.000 72 80 0.10490 75 80 0.17800 76 80 -0.19006 77 80 0.22551 77 81 0.57200 79 83 0.16588 PT15720.800S 2024-09-14T21:59:27.000 -19.17644 -19.17514 -19.17003 -19.16762 -14.56874 -14.56584 -14.36036 -10.28359 -10.25806 -10.25703 -10.22987 -10.22377 -10.21617 -10.21399 -10.21114 -10.18455 -10.17990 -10.17677 -10.17665 -10.17606 -10.17058 -1.25321 -1.24523 -1.07886 -1.07005 -0.98371 -0.91040 -0.85320 -0.85201 -0.81561 -0.78542 -0.75235 -0.72666 -0.71977 -0.70566 -0.69868 -0.66954 -0.64937 -0.62143 -0.59645 -0.58910 -0.57135 -0.56211 -0.55427 -0.55028 -0.54220 -0.53943 -0.52586 -0.51496 -0.50344 -0.48209 -0.47605 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1.17776 1.18738 1.19489 1.19741 1.20974 1.21370 1.22419 1.23706 1.24242 1.24618 1.25220 1.25981 1.27172 1.27796 1.29491 1.30927 1.32836 1.33381 1.36540 1.38422 1.39271 1.41090 1.42470 1.42675 1.43106 1.43251 1.44611 1.45523 1.46676 1.47263 1.47504 1.47850 1.48989 1.49278 1.50764 1.51801 1.52382 1.53086 1.53450 1.54207 1.54845 1.55437 1.56180 1.57076 1.57559 1.58432 1.59030 1.59474 1.60594 1.61424 1.61727 1.62410 1.63662 1.63838 1.64901 1.65972 1.66472 1.66730 1.67994 1.68711 1.69219 1.70078 1.70429 1.70972 1.72019 1.72464 1.73885 1.74540 1.74899 1.75464 1.75998 1.76144 1.77487 1.79292 1.80457 1.81739 1.82648 1.83640 1.84922 1.85752 1.86389 1.88031 1.88915 1.90231 1.90906 1.91805 1.92231 1.93494 1.94484 1.95611 1.96475 1.98068 1.99067 2.00327 2.02605 2.03668 2.05910 2.06339 2.07343 2.09472 2.09910 2.12069 2.12225 2.13258 2.14596 2.15047 2.16307 2.17601 2.19041 2.19555 2.19907 2.21062 2.22608 2.23765 2.25559 2.27626 2.28102 2.29550 2.30371 2.31346 2.33816 2.35543 2.36203 2.37822 2.40776 2.41840 2.42340 2.43907 2.45037 2.46555 2.46901 2.47735 2.48398 2.49047 2.49973 2.51077 2.51592 2.51699 2.52880 2.53406 2.54555 2.54626 2.55798 2.56152 2.57006 2.57513 2.57724 2.59372 2.59925 2.60497 2.61395 2.63658 2.64012 2.64297 2.65170 2.65825 2.68908 2.69792 2.70948 2.72667 2.73334 2.73679 2.74375 2.75629 2.75777 2.77046 2.78688 2.79012 2.79769 2.80733 2.82186 2.82453 2.82761 2.84258 2.84949 2.85062 2.86610 2.87371 2.89211 2.90576 2.91384 2.92764 2.93409 2.93967 2.96223 2.96568 2.98723 2.99996 3.00839 3.04440 3.05510 3.07872 3.12242 3.13125 3.13392 3.15282 3.16879 3.18155 3.20137 3.22955 3.26074 3.26578 3.27998 3.28844 3.30519 3.33649 3.34497 3.35950 3.38850 3.40013 3.42438 3.45341 3.54058 3.56533 3.59087 3.60901 3.63801 3.70310 3.74157 3.75531 3.75833 3.77020 3.77181 3.77653 3.78337 3.79238 3.80586 3.80807 3.81738 3.82391 3.82619 3.83425 3.84422 3.84868 3.86360 3.96589 3.99869 4.04162 4.09320 4.14648 4.23057 4.25729 4.26310 4.31867 4.40318 4.52633 4.54524 4.69404 4.73727 4.80624 4.84108 4.99427 5.02468 5.07509 5.09343 5.10119 5.13113 5.14899 5.20252 5.24251 5.70213 5.74692 6.24148 6.25043 23.56699 23.79849 23.80581 23.85303 23.90638 23.91079 23.95476 23.95665 23.95680 23.97554 23.97843 23.98272 24.06258 24.14772 35.38641 35.40980 35.67178 49.88778 49.89585 49.97908 50.00079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.000377 0.076946 -0.045160 0.075630 -0.024075 -0.258878 -0.294681 0.526476 0.722540 -0.538227 -0.541946 -0.531492 -0.333057 0.089865 -0.369480 -0.513313 -0.265968 0.050863 -0.015276 -0.626193 -0.603581 0.207122 0.143641 0.146497 0.147027 0.147573 0.149165 0.155692 0.148271 0.146742 0.139737 0.176349 0.151353 0.343761 0.145138 0.163740 0.152753 0.155800 0.161773 0.132404 0.157502 0.147343 -0.00000 1.3245 -1.4744 1.5304 2.5041 -109.8737 -153.2864 -130.4473 -7.3263 -4.0429 -2.9826 21.3288 -22.0839 0.7552 -7.3263 -4.0429 -2.9826 -19.2014 -44.3239 1.0909 8.8871 1.4691 7.7163 -1.1980 10.9052 0.2171 5.4686 -5643.2271 -2953.5033 -708.7158 -29.2195 24.6070 -44.9288 -3.8734 -2.4017 -0.9712 -1438.5629 -1127.2457 -535.7091 -17.0120 -21.3455 -0.2058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 ALCAMI 2024-09-14T00:00:00.000 0 Electronic spectrum butralin CONF2gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1011.4391504 RMSD=1.193e-09 PG=C01 [X(C14H21N3O4)] 0 -0.7386303836 3.6687503777 0.6447921999 0 1.4072296483 -2.3421067047 1.3806790734 0 1.2508247723 2.9964374064 1.1555787943 0 0.6364546562 -3.0668066897 -0.5157899742 0 1.9669799518 0.5166250668 0.6661084388 0 0.0901698784 2.7748983827 0.7735897675 0 0.7639258073 -2.2024875887 0.3457767866 0 -3.641959663 -0.221956119 -0.6240160084 0 -2.1747521741 -0.0048890383 -0.2320296517 0 -3.7024305157 -0.7984862441 -2.0568485795 0 -4.4429594103 1.0908742611 -0.5919867749 0 -4.2941097041 -1.2186007148 0.3610821436 0 3.1185951492 -0.2946029029 0.230903101 0 0.6460750187 0.3221260522 0.4623702108 0 -1.6499086788 1.2237802722 0.1370643621 0 -1.2834332074 -1.0827098191 -0.2079243165 0 -0.3029627609 1.4017085774 0.4685704731 0 0.0404440324 -0.936349174 0.1638471538 0 3.068739949 -0.575995799 -1.2856171044 0 4.3794778635 0.4680436355 0.6416258685 0 4.0502983562 -1.6647131382 -1.7269071768 0 3.1103261407 -1.2431518814 0.7695166511 0 -3.1791477316 -1.7547851594 -2.1342085705 0 -4.7422390088 -0.9649610604 -2.3525393318 0 -3.2495556871 -0.1080889475 -2.7734578387 0 -4.4639715457 1.530472362 0.4089904587 0 -4.0366019803 1.8316808198 -1.2860756542 0 -5.4768063414 0.8949444648 -0.8866263716 0 -4.2592649948 -0.8342033492 1.3839336221 0 -5.341711097 -1.3828366592 0.0929078092 0 -3.793936378 -2.1901683283 0.3489549732 0 -2.2680315092 2.1073327525 0.1677693686 0 -1.6175395938 -2.084293718 -0.4446852777 0 2.1799435305 1.4730478038 0.9268477268 0 3.2653384185 0.3620116683 -1.8176988558 0 2.0590671859 -0.8829453546 -1.5708676898 0 5.2699222219 -0.1083315971 0.3887928911 0 4.4405465241 1.4321412264 0.1262990939 0 4.3915670119 0.6466218449 1.7195487185 0 5.0883827759 -1.3864658591 -1.5285410155 0 3.8454702368 -2.6055099565 -1.207690917 0 3.9594791096 -1.852067706 -2.7993848975 Gaussian 16 14-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H21N3O4)] 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 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7386,3.6688,.6448;1.4072,-2.3421,1.3807;1.2508,2.9964,1.1556;.6365,-3.0668,-.5158;1.967,.5166,.6661;.0902,2.7749,.7736;.7639,-2.2025,.3458;-3.642,-.222,-.624;-2.1748,-.0049,-.232;-3.7024,-.7985,-2.0568;-4.443,1.0909,-.592;-4.2941,-1.2186,.3611;3.1186,-.2946,.2309;.6461,.3221,.4624;-1.6499,1.2238,.1371;-1.2834,-1.0827,-.2079;-.303,1.4017,.4686;.0404,-.9363,.1638;3.0687,-.576,-1.2856;4.3795,.468,.6416;4.0503,-1.6647,-1.7269;3.1103,-1.2432,.7695;-3.1791,-1.7548,-2.1342;-4.7422,-.965,-2.3525;-3.2496,-.1081,-2.7735;-4.464,1.5305,.409;-4.0366,1.8317,-1.2861;-5.4768,.8949,-.8866;-4.2593,-.8342,1.3839;-5.3417,-1.3828,.0929;-3.7939,-2.1902,.349;-2.268,2.1073,.1678;-1.6175,-2.0843,-.4447;2.1799,1.473,.9268;3.2653,.362,-1.8177;2.0591,-.8829,-1.5709;5.2699,-.1083,.3888;4.4405,1.4321,.1263;4.3916,.6466,1.7195;5.0884,-1.3865,-1.5285;3.8455,-2.6055,-1.2077;3.9595,-1.8521,-2.7994; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point butralin CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 1008 A 1008 1449 1134 79 79 1803.3395782700 42 42 42 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 -0.0482462795 0.000000 6.424690 0.000000 2.161213 5.345576 0.000000 6.971767 2.171607 6.319324 0.000000 4.154116 2.999380 2.627152 4.001020 0.000000 1.225753 5.318547 1.241819 6.007199 2.938327 0.000000 6.067827 1.226522 5.284096 1.227026 2.990573 5.040966 0.000000 5.017648 5.831651 6.120813 5.139039 5.802597 4.986304 4.926949 0.000000 4.040655 4.570997 4.761092 4.166383 4.269962 3.724025 3.714718 1.534102 0.000000 6.003264 6.348857 7.018253 5.132842 6.425436 5.929947 5.262335 1.545656 2.508697 0.000000 4.679436 7.064098 6.253346 6.564493 6.557430 5.024938 6.231957 1.538230 2.544608 2.502776 0.000000 6.050465 5.899755 7.010283 5.338093 6.504252 5.944754 5.152862 1.545645 2.513276 2.524474 2.502833 0.000000 5.545959 2.905689 3.895451 3.795219 1.474351 4.345999 3.032769 6.814783 5.321444 7.212080 7.731352 7.471206 0.000000 3.626373 2.919038 2.828109 3.527287 1.350603 2.534163 2.530051 4.456849 2.923388 5.148955 5.253657 5.175860 2.558767 0.000000 2.658213 4.858829 3.548794 4.905386 3.723149 2.416403 4.196364 2.576366 1.386117 3.621555 2.889691 3.606551 5.005289 2.488040 0.000000 4.858015 3.368888 4.992098 2.778019 3.726525 4.210855 2.398367 2.544931 1.398831 3.057916 3.854164 3.066987 4.493499 2.479085 2.360766 0.000000 2.315241 4.215786 2.330106 4.671092 2.444388 1.460562 3.760792 3.870263 2.443963 4.772314 4.284970 4.775650 3.826358 1.437432 1.398506 2.755232 0.000000 4.695232 2.307583 4.232654 2.314300 2.464740 3.761332 1.469568 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0309,3.6716,.2126;-1.7063,-1.7717,-1.8256;-1.0382,3.3056,-.2927;-.9016,-3.012,-.235;-1.9549,.8451,-.3811;.1162,2.906,-.0695;-.9957,-1.9497,-.8419;3.6238,-.6241,.2436;2.1637,-.2029,.0335;3.7103,-1.5492,1.4788;4.5411,.5884,.4768;4.1234,-1.384,-1.0061;-3.1512,.0403,-.073;-.6486,.5048,-.3357;1.7363,1.1156,.0237;1.1754,-1.1677,-.1884;.3955,1.4745,-.1472;-.1477,-.8307,-.4077;-3.0429,-.6208,1.3172;-4.3561,.9765,-.1816;-4.0957,-1.7076,1.549;-3.262,-.7377,-.8295;3.1049,-2.4508,1.3565;4.7449,-1.8645,1.6419;3.365,-1.0314,2.3777;4.547,1.2654,-.3819;4.2455,1.157,1.3628;5.567,.2455,.632;4.0674,-.7505,-1.8953;5.1644,-1.6907,-.8697;3.5359,-2.2855,-1.1971;2.4318,1.928,.1656;1.427,-2.2191,-.2349;-2.0916,1.8498,-.3784;-3.1206,.1631,2.0796;-2.052,-1.0665,1.4376;-5.281,.4246,-.0114;-4.2976,1.7794,.5605;-4.4119,1.4239,-1.1769;-5.1127,-1.3095,1.5076;-4.0094,-2.4981,.7978;-3.9628,-2.1681,2.5307; 0.4201683 0.2251998 0.1659372 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= 1008 RedAO= T EigKep= 1.40D-06 NBF= 1008 NBsUse= 1002 1.00D-06 EigRej= 5.54D-07 NBFU= 1002 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= 1123 1123 1123 1123 1123 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1011.44462130914 -1011.47560648701 -0.030985177865 -1011.50632001709 -0.030713530080 -1011.50720113673 -0.000881119639 -1011.50727017463 -0.000069037903 -1011.50727336031 -0.000003185681 -1011.50727576252 -0.000002402203 -1011.50727594800 -0.000000185484 -1011.50727599406 -0.000000046059 -1011.50727599522 -0.000000001166 -1011.50727599580 -0.000000000574 -1011.50727599606 -0.000000000257 -1011.50727600 12 1.007014394769e+03 -5.964971632282e+03 2.143158629527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412986076 LenY= 1411698986 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.52343 0.52794 0.53815 0.54291 0.54919 0.55350 0.55862 0.56296 0.56376 0.56960 0.57373 0.57924 0.58084 0.58326 0.58472 0.58666 0.59224 0.59895 0.60471 0.60535 0.60975 0.61646 0.62182 0.62225 0.62630 0.63141 0.63649 0.64092 0.64546 0.65122 0.65341 0.65700 0.65962 0.66690 0.67096 0.67323 0.67715 0.68075 0.68610 0.69372 0.69912 0.70112 0.70884 0.71042 0.71776 0.72162 0.72518 0.72735 0.73822 0.74155 0.74525 0.74809 0.74916 0.75420 0.75900 0.76660 0.77045 0.77441 0.77752 0.78860 0.79174 0.79855 0.80053 0.80949 0.81132 0.81548 0.82221 0.82883 0.82953 0.83345 0.83824 0.84781 0.84983 0.85585 0.86617 0.87244 0.87496 0.88681 0.89312 0.89797 0.90321 0.90629 0.91522 0.93260 0.93333 0.94016 0.94652 0.95304 0.95798 0.96508 0.97281 0.97625 0.98422 0.99041 0.99974 1.00418 1.01098 1.01376 1.01807 1.02507 1.02997 1.03654 1.03765 1.04680 1.04851 1.05581 1.05863 1.06182 1.06533 1.07067 1.07800 1.08207 1.08519 1.09283 1.09705 1.09997 1.10342 1.10458 1.10961 1.11684 1.12230 1.12771 1.13133 1.13384 1.13580 1.14308 1.14889 1.15612 1.16009 1.16210 1.16798 1.17669 1.17989 1.18139 1.19030 1.19266 1.19427 1.20067 1.20896 1.21012 1.21499 1.21902 1.21981 1.22862 1.23132 1.23775 1.24300 1.24857 1.25828 1.26079 1.26432 1.26976 1.27557 1.28114 1.28875 1.29387 1.29617 1.31009 1.31163 1.31822 1.32032 1.32821 1.33282 1.33732 1.34091 1.34327 1.34677 1.35672 1.36210 1.36598 1.36773 1.37985 1.38344 1.38766 1.39189 1.40025 1.40381 1.41005 1.41499 1.41898 1.42611 1.43554 1.43599 1.43901 1.44460 1.44789 1.45733 1.46250 1.46901 1.47156 1.47481 1.47857 1.48122 1.48740 1.49350 1.49452 1.49779 1.50344 1.51135 1.51625 1.52113 1.52534 1.53281 1.53838 1.54128 1.55038 1.55623 1.55973 1.56392 1.57018 1.57607 1.57992 1.58494 1.60355 1.61243 1.61782 1.62195 1.62516 1.62905 1.63806 1.65205 1.66298 1.66804 1.67488 1.67890 1.68878 1.69483 1.70095 1.70949 1.71886 1.72085 1.73839 1.75569 1.75783 1.77245 1.77524 1.77610 1.78453 1.79430 1.81237 1.81762 1.82959 1.84234 1.85288 1.85848 1.86804 1.87435 1.87968 1.89535 1.90040 1.90317 1.91273 1.92080 1.93265 1.94300 1.94805 1.95670 1.95944 1.98304 1.99680 2.00290 2.01978 2.03216 2.03733 2.04266 2.05259 2.06130 2.06413 2.07996 2.08397 2.08803 2.09698 2.10794 2.11421 2.11868 2.13060 2.14449 2.14611 2.15190 2.15868 2.17412 2.17793 2.18190 2.19211 2.20145 2.21078 2.22862 2.24241 2.25877 2.27419 2.27932 2.29033 2.30572 2.32322 2.33136 2.34467 2.35130 2.35344 2.36547 2.37177 2.37930 2.38406 2.40666 2.41543 2.42581 2.44580 2.45893 2.48379 2.49636 2.50216 2.52490 2.53613 2.54154 2.56149 2.56824 2.59536 2.61320 2.62067 2.63454 2.66003 2.66488 2.67803 2.68863 2.72315 2.73127 2.74319 2.74557 2.76008 2.77652 2.78151 2.78999 2.80109 2.81256 2.82455 2.83474 2.83926 2.85310 2.85687 2.86565 2.87082 2.87818 2.88548 2.88733 2.89670 2.90950 2.91155 2.92352 2.92848 2.93246 2.94526 2.95204 2.95986 2.96107 2.97520 2.97859 2.98468 2.98951 2.99672 3.01077 3.01715 3.02390 3.03705 3.03818 3.05093 3.07074 3.07400 3.07793 3.08931 3.09399 3.10496 3.11267 3.13081 3.14034 3.15075 3.15298 3.15886 3.16871 3.17139 3.18086 3.18704 3.19785 3.20657 3.21438 3.22003 3.22427 3.22973 3.23758 3.24335 3.24769 3.25615 3.26135 3.26431 3.27203 3.27296 3.27987 3.28369 3.29606 3.29649 3.31575 3.32239 3.32681 3.34143 3.34715 3.35151 3.36448 3.36996 3.37730 3.39006 3.39425 3.40045 3.40848 3.41526 3.42815 3.43012 3.43952 3.44454 3.46171 3.47088 3.47644 3.48024 3.49290 3.50003 3.50068 3.51934 3.53515 3.54132 3.54474 3.55358 3.55832 3.56368 3.57447 3.59284 3.59679 3.60388 3.60591 3.63843 3.64403 3.64942 3.66229 3.67034 3.68327 3.69302 3.69814 3.70770 3.71862 3.72526 3.73591 3.74691 3.75233 3.76126 3.78331 3.79797 3.81256 3.81589 3.83684 3.84252 3.85355 3.86090 3.86920 3.87373 3.88375 3.88491 3.89546 3.90760 3.91057 3.91931 3.92961 3.93866 3.95001 3.95326 3.95895 3.96777 3.98576 3.98754 3.99996 4.01666 4.03076 4.04785 4.05134 4.05962 4.06292 4.07836 4.08759 4.09400 4.11027 4.13950 4.14415 4.15616 4.17537 4.20640 4.22360 4.22931 4.24944 4.25749 4.26679 4.28063 4.29763 4.29888 4.30466 4.31019 4.32070 4.32726 4.33091 4.33651 4.33974 4.34360 4.34747 4.36341 4.36413 4.36742 4.37568 4.38991 4.39260 4.39626 4.40610 4.41771 4.42496 4.44076 4.44841 4.45574 4.46723 4.47149 4.47365 4.49208 4.49783 4.50935 4.51746 4.52196 4.52993 4.54022 4.54414 4.55564 4.57011 4.57291 4.57817 4.58337 4.59943 4.60010 4.61292 4.62648 4.63778 4.64327 4.64854 4.65706 4.66497 4.68307 4.70607 4.71392 4.72660 4.73388 4.74072 4.74863 4.75270 4.76370 4.79287 4.80547 4.81215 4.81786 4.82285 4.83577 4.84450 4.86765 4.89001 4.90723 4.91513 4.92754 4.97525 4.98274 4.98847 5.00702 5.03373 5.04015 5.05229 5.05616 5.06532 5.08598 5.09874 5.10927 5.12089 5.12845 5.15739 5.17475 5.19387 5.23887 5.26019 5.31899 5.32740 5.33821 5.35268 5.38938 5.41554 5.43522 5.44326 5.46198 5.46834 5.47661 5.48559 5.49632 5.51512 5.51815 5.56966 5.58873 5.62014 5.62996 5.63465 5.65727 5.66390 5.68930 5.71578 5.72925 5.76680 5.77792 5.78149 5.78476 5.79315 5.79871 5.80677 5.83228 5.83455 5.83700 5.84351 5.85304 5.86286 5.88685 5.89654 5.93094 5.94001 6.06237 6.16766 6.24017 6.26173 6.32199 6.33866 6.35987 6.41369 6.44598 6.48541 6.54481 6.99167 7.03725 7.10952 7.12970 7.14634 7.15820 7.16976 7.18228 7.19812 7.21425 7.24806 7.24906 7.25338 7.26161 7.27325 7.27915 7.29676 7.30586 7.34408 7.34867 7.36073 7.40462 7.41550 7.46126 7.46971 7.49903 7.50810 7.51602 7.55631 7.57906 7.59954 7.60544 7.61336 7.64685 7.65000 7.66953 7.68687 7.70280 7.72905 7.74590 7.77532 7.77759 7.78812 7.82099 7.86089 7.87226 7.88548 7.93397 7.94801 7.96263 7.97968 7.99142 7.99573 8.00860 8.02220 8.10550 8.12788 8.13890 8.16298 8.18476 8.25364 8.25916 8.27485 8.32891 8.35134 8.35803 8.41150 8.44059 8.47867 8.50542 8.62940 8.67623 8.67856 8.73042 8.91715 9.30358 10.32526 10.36569 10.37410 10.41086 10.47271 10.65968 10.74490 10.77545 10.89513 11.13247 11.20084 11.20543 11.27510 11.28899 11.47950 14.30498 14.32528 14.33266 14.35139 14.36428 14.37307 14.39852 14.42234 14.57335 14.58941 14.60759 14.62004 14.66205 14.67809 14.86224 14.87071 14.99890 15.00243 15.44980 15.45404 24.25620 24.26559 24.32113 24.35560 24.37271 24.42172 24.46297 24.50502 24.51061 24.86236 24.99423 25.23538 25.41566 25.71953 36.11137 36.14235 36.16805 50.34425 50.36485 50.51092 50.51476 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.388992 -0.359346 -0.408944 -0.393114 -0.887183 -0.193098 0.058627 -0.497344 1.575454 -0.401006 -0.448973 -0.423504 0.037389 0.466367 -0.490010 -0.302173 0.416561 0.245800 -0.080245 -0.516402 -0.611773 0.218871 0.160737 0.150311 0.149267 0.164898 0.166123 0.146807 0.150249 0.151134 0.157233 0.184435 0.165946 0.364706 0.140678 0.203379 0.151966 0.174212 0.155915 0.147234 0.158529 0.139274 -0.00000 1.2608 -1.3772 1.4759 2.3800 -109.9530 -151.7772 -129.8410 -7.2087 -3.8356 -2.9421 20.5707 -21.2534 0.6827 -7.2087 -3.8356 -2.9421 -19.6218 -40.3970 0.2268 7.9948 2.3207 7.0071 -1.6345 10.7114 0.2055 5.3726 -5651.4096 -2916.6436 -706.2155 -27.6595 25.1201 -42.7797 -3.7276 -0.6253 0.4335 -1433.5322 -1124.7115 -533.8954 -15.7467 -19.6997 0.3195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 ALCAMI 2024-09-14T00:00:00.000 0 Single Point butralin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1011.507276 RMSD=8.648e-09 Dipole=-0.4892385,-0.3314651,-0.7263302 Quadrupole=16.252604,-16.669318,0.4167139,2.9973802,-0.7198143,-1.7224125 PG=C01 [X(C14H21N3O4)] 0 -0.7386303836 3.6687503777 0.6447921999 0 1.4072296483 -2.3421067047 1.3806790734 0 1.2508247723 2.9964374064 1.1555787943 0 0.6364546562 -3.0668066897 -0.5157899742 0 1.9669799518 0.5166250668 0.6661084388 0 0.0901698784 2.7748983827 0.7735897675 0 0.7639258073 -2.2024875887 0.3457767866 0 -3.641959663 -0.221956119 -0.6240160084 0 -2.1747521741 -0.0048890383 -0.2320296517 0 -3.7024305157 -0.7984862441 -2.0568485795 0 -4.4429594103 1.0908742611 -0.5919867749 0 -4.2941097041 -1.2186007148 0.3610821436 0 3.1185951492 -0.2946029029 0.230903101 0 0.6460750187 0.3221260522 0.4623702108 0 -1.6499086788 1.2237802722 0.1370643621 0 -1.2834332074 -1.0827098191 -0.2079243165 0 -0.3029627609 1.4017085774 0.4685704731 0 0.0404440324 -0.936349174 0.1638471538 0 3.068739949 -0.575995799 -1.2856171044 0 4.3794778635 0.4680436355 0.6416258685 0 4.0502983562 -1.6647131382 -1.7269071768 0 3.1103261407 -1.2431518814 0.7695166511 0 -3.1791477316 -1.7547851594 -2.1342085705 0 -4.7422390088 -0.9649610604 -2.3525393318 0 -3.2495556871 -0.1080889475 -2.7734578387 0 -4.4639715457 1.530472362 0.4089904587 0 -4.0366019803 1.8316808198 -1.2860756542 0 -5.4768063414 0.8949444648 -0.8866263716 0 -4.2592649948 -0.8342033492 1.3839336221 0 -5.341711097 -1.3828366592 0.0929078092 0 -3.793936378 -2.1901683283 0.3489549732 0 -2.2680315092 2.1073327525 0.1677693686 0 -1.6175395938 -2.084293718 -0.4446852777 0 2.1799435305 1.4730478038 0.9268477268 0 3.2653384185 0.3620116683 -1.8176988558 0 2.0590671859 -0.8829453546 -1.5708676898 0 5.2699222219 -0.1083315971 0.3887928911 0 4.4405465241 1.4321412264 0.1262990939 0 4.3915670119 0.6466218449 1.7195487185 0 5.0883827759 -1.3864658591 -1.5285410155 0 3.8454702368 -2.6055099565 -1.207690917 0 3.9594791096 -1.852067706 -2.7993848975