Gaussian 16 GINC-DUBNIO PAULAPLA Optimization tebuconazole CONF6 gas EM64L-G16RevC.01 8-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 82 82 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22ClN3O)] C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 285.6436999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0153,2.6406,-1.6011;-2.4426,-.4476,1.8708;-1.2682,-2.5576,.1389;-1.0128,-2.9625,1.3869;.65,-3.5754,.0207;-2.3636,-.3466,.4702;-3.6153,.4803,.0241;-1.0496,.3459,.0174;-2.4374,-1.76,-.1496;-4.9126,-.2923,.2987;-3.6816,1.7898,.8209;-3.5627,.8212,-1.4689;.1408,.2254,.9757;1.3752,.8239,.3625;-.2638,-2.9277,-.6619;2.3238,.0221,-.2644;1.5816,2.2002,.3697;.1467,-3.5697,1.2687;3.4438,.5712,-.8699;2.6942,2.767,-.2301;3.6209,1.9445,-.8507;-1.2245,1.413,-.1307;-.7542,-.0237,-.9699;-3.3031,-2.3003,.2314;-2.5252,-1.7041,-1.2337;-5.0484,-1.1421,-.3729;-5.7715,.3626,.1435;-4.9564,-.6545,1.3253;-4.5315,2.3824,.4777;-2.7926,2.4083,.692;-3.811,1.6096,1.886;-3.5283,-.0641,-2.107;-4.4617,1.3714,-1.7506;-2.711,1.4498,-1.7287;.3499,-.8106,1.2422;-.1,.7378,1.9088;-1.9291,-1.2087,2.1728;-.2417,-2.7135,-1.7195;2.1954,-1.0546,-.2733;.8628,2.8466,.8599;.6411,-4.0238,2.1128;4.1753,-.0656,-1.3479;2.8431,3.8378,-.2114; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609100/Gau-40064.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609100/" chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/gas/CONF6/opt-b3lyp #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 tebuconazole CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7298 1.4065 0.9665 1.3367 1.4445 1.3368 1.3142 1.3116 1.3457 1.5651 1.5528 1.5451 1.5346 1.5343 1.5324 1.5329 1.0914 1.0948 1.0893 1.0891 1.0916 1.0912 1.0896 1.0915 1.0906 1.088 1.0919 1.091 1.09 1.5026 1.09 1.0914 1.3913 1.3917 1.0793 1.3865 1.0844 1.3852 1.0839 1.0785 1.3848 1.0813 1.3857 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.7466 120.5542 109.3839 129.8986 102.9727 102.7078 106.0686 111.713 109.3343 110.9795 109.3152 109.3586 111.0435 109.7217 111.5787 107.4732 108.3813 108.5178 116.0908 109.8779 109.9191 106.6291 109.1278 104.5293 112.725 107.4311 107.0045 110.5745 110.8633 108.0346 112.7729 109.7456 111.7155 106.3651 108.4097 107.5647 109.4927 112.7979 111.8489 106.8376 107.7633 107.8573 112.9597 109.6022 112.7905 106.4987 107.6774 106.9516 110.5804 112.1203 109.0413 108.7079 110.0652 106.2309 120.9617 120.9074 118.1019 110.3914 123.1878 126.4196 121.2854 119.6796 119.0315 121.4375 119.5836 118.9775 114.5431 121.9072 123.5496 119.3397 120.418 120.2414 119.2212 120.5511 120.2269 119.7453 119.6403 120.6137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 157.6556 -81.297 39.8903 -176.0806 -0.2834 67.5798 -54.4825 -170.2898 -107.2501 130.6876 14.8803 0.3558 179.9774 175.6371 -4.7413 0.1288 -179.7433 -0.256 -179.8624 0.0762 179.9459 -66.2471 52.4176 172.7221 172.2338 -69.1016 51.2029 51.5309 170.1956 -69.4999 26.4225 -94.6344 150.8613 144.572 23.5152 -90.9892 -94.7508 144.1924 29.688 -68.3633 51.9089 171.7073 175.9275 -63.8003 55.9981 54.2413 174.5135 -65.6881 -71.3347 170.2827 51.0679 168.6543 50.2718 -68.9431 51.5595 -66.823 173.9621 177.6402 58.8179 -62.979 -61.5127 179.665 57.8681 55.4929 -63.3294 174.8737 59.8132 178.3859 -62.5791 -62.7563 55.8165 174.8515 -179.1782 -60.6054 58.4296 174.6894 53.1924 -64.1604 -62.5331 175.9699 58.6171 49.8445 -71.6524 170.9948 -98.035 79.9699 25.4563 -156.5388 141.4237 -40.5714 177.9055 -2.7785 -0.154 179.162 -177.8914 2.5446 0.1691 -179.3949 -0.0405 179.6241 -179.3609 0.3037 0.0107 -179.6674 179.5773 -0.1009 179.9272 0.2269 0.262 -179.4384 -179.9128 -0.2121 -0.2335 179.4671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 949 623 1850.4105696370 43 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= 602 RedAO= T EigKep= 1.04D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.65D-07 NBFU= 600 Berny optimization. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00311 0.00325 0.00371 0.00452 0.00692 0.00713 0.01142 0.01362 0.01604 0.01646 0.02073 0.02215 0.02242 0.02261 0.02271 0.02281 0.02281 0.02283 0.02285 0.02540 0.02608 0.02728 0.03517 0.03964 0.04413 0.04459 0.04628 0.04918 0.04975 0.05209 0.05327 0.05345 0.05358 0.05430 0.05631 0.05636 0.05661 0.05731 0.06372 0.07094 0.08462 0.08852 0.09246 0.09665 0.12639 0.12854 0.13129 0.14521 0.14989 0.15161 0.15931 0.15949 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16023 0.16035 0.16076 0.16278 0.16414 0.17264 0.18759 0.20379 0.21917 0.21981 0.22211 0.23228 0.23653 0.24880 0.25000 0.25798 0.26716 0.27711 0.28368 0.28958 0.29102 0.29141 0.29718 0.30131 0.31651 0.33574 0.34311 0.34544 0.34622 0.34639 0.34652 0.34668 0.34690 0.34714 0.34749 0.34833 0.34880 0.34929 0.35028 0.35119 0.35443 0.35552 0.35700 0.35821 0.35838 0.36096 0.36303 0.38867 0.40858 0.43230 0.43492 0.47247 0.47711 0.48125 0.48978 0.49213 0.53111 0.53824 0.56616 0.56803 0.60032 0.65690 -1.90147160e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A76 A77 A78 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.33004 2.70294 1.83076 2.56897 2.75502 2.54729 2.50575 2.50130 2.56730 2.98063 2.94822 2.93410 2.91721 2.91744 2.91377 2.91265 2.06031 2.06907 2.05623 2.05858 2.06644 2.06588 2.06222 2.06655 2.06417 2.05968 2.06705 2.06615 2.06333 2.85374 2.05873 2.06433 2.64326 2.64346 2.03919 2.63394 2.05118 2.63166 2.05128 2.03909 2.62785 2.04590 2.62971 2.04585 1.90504 2.10093 1.90665 2.27112 1.79380 1.79511 1.84471 1.94336 1.89256 1.94846 1.91990 1.91319 1.93034 1.90541 1.94789 1.87798 1.89853 1.90218 2.01852 1.91716 1.90730 1.86874 1.90404 1.83947 1.96522 1.86982 1.86750 1.91863 1.93650 1.90375 1.96209 1.91392 1.93348 1.86444 1.89849 1.88881 1.90994 1.96267 1.93462 1.87334 1.89466 1.88645 1.96265 1.90764 1.96355 1.86552 1.88623 1.87366 1.93856 1.94229 1.89322 1.90233 1.92843 1.85748 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-0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 3.33010 2.70303 1.83075 2.56907 2.75499 2.54727 2.50573 2.50129 2.56733 2.98064 2.94826 2.93414 2.91718 2.91743 2.91370 2.91265 2.06029 2.06905 2.05621 2.05856 2.06644 2.06587 2.06222 2.06655 2.06415 2.05966 2.06704 2.06614 2.06332 2.85372 2.05873 2.06432 2.64324 2.64344 2.03917 2.63390 2.05116 2.63161 2.05127 2.03908 2.62780 2.04589 2.62966 2.04585 1.90506 2.10085 1.90663 2.27116 1.79376 1.79507 1.84460 1.94337 1.89241 1.94849 1.91990 1.91340 1.93036 1.90550 1.94789 1.87793 1.89853 1.90212 2.01849 1.91708 1.90736 1.86871 1.90407 1.83951 1.96528 1.86965 1.86750 1.91853 1.93661 1.90382 1.96207 1.91392 1.93341 1.86447 1.89851 1.88886 1.90993 1.96263 1.93456 1.87336 1.89470 1.88650 1.96260 1.90757 1.96351 1.86556 1.88630 1.87371 1.93857 1.94235 1.89314 1.90238 1.92837 1.85749 2.10802 2.11060 2.06399 1.92837 2.14612 2.20869 2.11581 2.08776 2.07957 2.11818 2.08653 2.07846 2.00092 2.12566 2.15660 2.07886 2.10807 2.09624 2.07707 2.11041 2.09569 2.08614 2.08459 2.11245 2.74742 -1.41691 0.68952 -3.05573 -0.00646 1.19920 -0.91202 -2.95169 -1.82831 2.34366 0.30399 0.00783 -3.13697 3.04521 -0.09960 0.00323 -3.13585 -0.00543 3.13951 0.00127 3.14030 -1.13529 0.92785 3.03172 3.03236 -1.18768 0.91618 0.90411 2.96725 -1.21207 0.46192 -1.65506 2.61807 2.51905 0.40206 -1.60799 -1.63214 2.53406 0.52400 -1.18985 0.89318 3.00055 3.08404 -1.11612 0.99125 0.93507 3.01809 -1.15772 -1.24714 2.96470 0.88098 2.95616 0.88481 -1.19890 0.89801 -1.17333 3.02614 -3.13977 1.06324 -1.05065 -1.04406 -3.12425 1.04506 1.01176 -1.06842 3.10088 1.06326 3.13209 -1.07150 -1.07131 0.99752 3.07711 -3.11409 -1.04526 1.03433 3.04316 0.92016 -1.11753 -1.09724 3.06295 1.02526 0.88529 -1.23771 3.00779 -1.70666 1.39786 0.43953 -2.73914 2.47475 -0.70392 3.10255 -0.04977 -0.00294 3.12793 -3.10199 0.04646 0.00344 -3.13129 -0.00101 3.13478 -3.13193 0.00386 0.00002 -3.13610 3.13478 -0.00134 3.14157 0.00461 0.00574 -3.13121 -3.14109 -0.00413 -0.00492 3.13204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.001768 0.000489 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.473868e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7622 1.4303 0.9688 1.3594 1.4579 1.348 1.326 1.3236 1.3586 1.5773 1.5601 1.5527 1.5437 1.5438 1.5419 1.5413 1.0903 1.0949 1.0881 1.0894 1.0935 1.0932 1.0913 1.0936 1.0923 1.0899 1.0938 1.0934 1.0919 1.5101 1.0894 1.0924 1.3988 1.3989 1.0791 1.3938 1.0854 1.3926 1.0855 1.079 1.3906 1.0826 1.3916 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 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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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 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50.7068 -68.6803 51.456 -67.2219 173.3909 -179.9173 60.8967 -60.2198 -59.845 -179.031 59.8526 57.9486 -61.2374 177.6462 60.9045 179.4406 -61.4072 -61.3964 57.1397 176.2918 -178.444 -59.9079 59.2442 174.3392 52.7077 -64.0433 -62.8799 175.4885 58.7375 50.7078 -70.9238 172.3252 -97.7499 80.1233 25.2104 -156.9164 141.8197 -40.3071 177.7627 -2.8525 -0.1662 179.2186 -177.7303 2.6634 0.1953 -179.411 -0.0591 179.6093 -179.4467 0.2217 0.0018 -179.6848 179.6099 -0.0767 179.9991 0.2644 0.3284 -179.4063 -179.9711 -0.2362 -0.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0535640556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 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2.714199 1.093513 3.464785 2.711330 5.547833 6.799551 5.177520 7.507419 7.520998 6.010698 8.738691 8.749565 9.285050 4.636049 4.511741 2.202066 2.765286 0.000000 11.282325 3.836707 5.405132 5.965328 7.590007 3.509373 2.171111 4.755811 3.994277 1.093214 2.638747 2.797320 5.992641 7.213983 6.524039 8.165264 7.649489 7.234896 9.345084 8.893111 9.657598 4.711895 5.196612 3.657691 4.139249 1.755824 0.000000 10.955075 2.544590 4.321752 4.562895 6.471996 2.735549 2.183879 4.234759 3.126905 1.091282 2.804237 3.467372 5.159020 6.567432 5.600688 7.478671 7.206628 5.881347 8.779010 8.545573 9.239105 4.506019 4.830394 2.580889 3.704894 1.776184 1.769768 0.000000 9.904893 3.784803 5.964082 6.492057 7.944362 3.498507 2.168565 4.092470 4.714868 2.709623 1.093571 2.719972 5.197605 6.167806 6.946826 7.351994 6.192737 7.641401 8.372415 7.365417 8.364117 3.541091 4.754353 4.864876 4.917714 3.672487 2.395327 3.165824 0.000000 8.225630 3.153652 5.254800 5.749810 6.954904 2.814434 2.205604 2.796817 4.293167 3.471159 1.092309 2.791631 3.701241 4.515676 6.072108 5.770666 4.445418 6.724227 6.739713 5.635772 6.667838 2.038133 3.593030 4.778013 4.577017 4.350973 3.668367 3.809392 1.760923 0.000000 9.559144 2.429401 5.158986 5.354720 7.046035 2.783982 2.183797 3.521443 4.156520 2.729450 1.089934 3.471638 4.225290 5.418351 6.262285 6.652093 5.602311 6.507894 7.802598 6.920677 7.904074 3.245662 4.456399 4.262505 4.733004 3.782592 2.941511 2.599172 1.772702 1.766429 0.000000 9.148600 4.171993 4.106107 5.260083 5.951392 2.860854 2.205033 3.351423 2.843523 2.788929 3.487798 1.093837 4.867756 5.664719 4.660832 6.242754 6.234339 6.183832 7.236682 7.228607 7.668958 3.440100 3.074927 3.266978 2.162376 2.543324 3.212081 3.763799 3.731867 3.813528 4.345839 0.000000 9.711634 4.557426 5.461117 6.430153 7.405734 3.523100 2.165009 4.017462 4.100041 2.706515 2.733507 1.093358 5.517054 6.309843 6.175963 7.159268 6.553685 7.472467 8.097590 7.561963 8.265273 3.662743 4.090645 4.372561 3.730521 2.958212 2.547732 3.741249 2.484131 3.119297 3.726876 1.756899 0.000000 7.962582 4.109834 4.677287 5.710740 6.330175 2.864734 2.204165 2.683178 3.599048 3.483048 2.775688 1.091869 4.166803 4.715593 5.151892 5.513253 4.944441 6.555454 6.373654 5.883581 6.523642 2.232394 2.598816 4.282186 3.213970 3.756336 3.779248 4.343266 3.071811 2.610176 3.793732 1.769093 1.760604 0.000000 6.513449 2.868274 2.584214 2.532636 2.979243 2.846384 4.348435 2.186688 3.231058 5.359800 4.810862 5.060735 1.089435 2.130347 2.849122 2.631424 3.383923 2.733579 4.012908 4.546154 4.780143 3.052781 2.584802 4.028928 3.878990 5.629890 6.322297 5.259239 5.888544 4.555835 4.784125 5.218008 6.096254 4.852610 0.000000 6.545827 2.609008 3.898465 3.833840 4.718141 2.888602 4.006135 2.153133 3.983515 5.170003 3.882690 4.876624 1.092396 2.151468 4.436319 3.350806 2.726631 4.329324 4.532326 4.088382 4.811064 2.431465 3.051496 4.691976 4.662929 5.755684 5.947482 5.035953 4.943770 3.428608 3.733567 5.387884 5.757203 4.578020 1.747356 0.000000 8.828949 0.968795 2.517309 2.119841 4.095406 1.973222 3.231053 2.811502 2.437477 3.638782 3.742070 4.508246 2.781926 4.279917 3.695248 5.049599 5.223766 3.261856 6.429524 6.567792 7.068793 3.572294 3.559200 2.589558 3.493372 4.018196 4.620059 3.159548 4.751395 4.047337 3.364742 4.735802 5.362519 4.809590 2.467466 2.665688 0.000000 7.480799 4.782664 2.136449 3.235819 2.148867 3.858832 4.997469 3.586229 2.884017 5.694765 6.226227 4.912324 3.954295 4.354770 1.079094 3.950369 5.599788 3.154060 4.946673 6.352389 6.060138 4.509755 2.808390 3.694509 2.576015 5.308943 6.665982 6.007649 7.059138 6.208280 6.630203 4.330935 5.946323 4.855081 3.501094 4.958662 4.483450 0.000000 4.873807 5.150954 3.775284 4.080244 2.886678 4.682636 6.052297 3.560417 4.687122 7.199010 6.642213 6.238132 2.731538 2.152985 3.044494 1.085438 3.388280 3.555599 2.143559 3.871551 3.381314 4.241268 3.215028 5.648473 4.867137 7.272645 8.139503 7.324450 7.639600 6.183905 6.868728 6.178915 7.304298 5.754320 2.409982 3.652242 4.786827 3.199774 0.000000 4.871689 4.799418 5.866190 6.142257 6.435192 4.589715 5.194153 3.285276 5.791633 6.652530 4.707507 5.494538 2.733523 2.152384 6.051272 3.387870 1.085493 6.448668 3.869357 2.141832 3.380034 2.760066 3.805847 6.673320 6.101122 7.294909 7.185977 6.817524 5.502704 3.745751 4.916768 6.160455 6.202775 4.738309 3.726820 2.560828 5.108543 6.193393 4.289800 0.000000 8.778871 4.735406 3.138345 2.104794 2.151991 5.058970 6.585410 5.157957 4.476496 6.966873 7.381654 7.414876 4.414933 5.178165 3.139251 4.951413 6.503001 1.079041 6.117470 7.439452 7.260118 6.189258 5.263671 4.719304 5.195304 6.885528 8.048873 6.579617 8.417847 7.469972 7.141303 7.215977 8.440284 7.530990 3.328018 4.796751 3.810702 4.167040 4.088006 6.961439 0.000000 2.864981 7.394558 6.170091 6.552403 5.092833 6.824317 7.992550 5.447904 6.957106 9.299823 8.406539 7.890156 4.686969 3.415555 5.282331 2.158567 3.866517 5.919522 1.082642 3.400067 2.148531 5.771676 4.982951 7.980746 6.937251 9.401944 10.141968 9.547440 9.312516 7.723577 8.752800 7.869988 8.870140 7.155277 4.705456 5.463714 7.145730 5.106434 2.476701 4.951928 6.306928 0.000000 2.863334 7.154965 7.631405 8.001137 7.682409 6.761982 7.365402 5.273589 7.745213 8.884627 6.980838 7.317994 4.689240 3.416717 7.433696 3.868762 2.158853 7.999125 3.399676 1.082617 2.149064 4.791572 5.384519 8.736878 7.853375 9.420200 9.395149 9.165235 7.659178 5.955185 7.322906 7.856916 7.989182 6.368706 5.498186 4.804300 7.365727 7.362436 4.954091 2.476626 8.457309 4.288880 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9999,-.6124,.5054;-2.6133,-.2743,-1.4744;-1.9782,1.9278,.4289;-2.1095,2.5387,-.7784;-.505,3.5548,.446;-2.2672,-.5026,-.1055;-3.067,-1.7912,.3275;-.7286,-.6956,.0667;-2.7361,.7192,.7299;-4.5869,-1.5229,.297;-2.7738,-2.93,-.6728;-2.6731,-2.2545,1.7445;.1526,-.0155,-.9994;1.6178,-.1505,-.6594;-1.0129,2.5468,1.1375;2.3031,.8883,-.0209;2.3137,-1.3324,-.9342;-1.2067,3.5079,-.7163;3.6432,.7562,.3387;3.6526,-1.4837,-.5823;4.3055,-.4334,.0557;-.485,-1.7582,.0529;-.4286,-.3414,1.0584;-3.7812,.935,.5171;-2.6218,.529,1.7964;-4.91,-.8617,1.1059;-5.1291,-2.464,.4219;-4.8832,-1.0823,-.6564;-3.3277,-3.8254,-.3773;-1.7151,-3.1971,-.7023;-3.0802,-2.6495,-1.6805;-2.8835,-1.4971,2.5052;-3.2553,-3.1412,2.0096;-1.6176,-2.524,1.8177;-.0923,1.0414,-1.0994;-.0592,-.4746,-1.9677;-2.4568,.657,-1.6907;-.7232,2.2377,2.1299;1.788,1.8199,.1915;1.8049,-2.1485,-1.4376;-1.0558,4.1973,-1.5326;4.1685,1.5672,.827;4.1856,-2.3998,-.803; 0.4289873 0.1524403 0.1237785 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 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= 602 RedAO= T EigKep= 1.01D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 8.19D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 -1.13289123e+00 -4.91610627e-01 6.57959224e-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 43 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011797865 0.005861314 -0.006379988 -0.001756088 -0.000046673 0.012775529 -0.007725663 0.005080492 -0.007788303 -0.008250804 0.000732825 0.017637398 0.013118847 -0.006220290 -0.003403466 0.000297640 0.001007613 -0.010299565 -0.002439327 0.001287291 -0.000729842 0.001476454 0.003600975 -0.002816924 -0.006513948 -0.001332312 -0.003848803 -0.004789344 -0.002549952 0.000975607 -0.000362840 0.004984511 0.002652453 0.000303922 0.001442731 -0.005639502 0.001312671 -0.002215744 0.003144432 -0.001076426 -0.000776321 0.001727180 0.000904248 0.003164465 -0.016762846 -0.000555108 -0.005764257 -0.000162441 -0.003508979 0.003435360 0.002370164 0.009637551 -0.007764602 0.012268667 0.003072436 -0.004092452 -0.002177946 -0.000242123 0.005481061 0.000599784 -0.005032586 -0.002509352 0.002633717 -0.000215838 -0.000443404 0.000723000 -0.000218204 -0.001276597 0.000268196 0.000608671 0.000765700 0.001373834 0.000459505 0.000434336 -0.000165344 0.000270236 -0.000972441 -0.000993256 -0.000956151 0.001254073 -0.000356443 0.001346308 -0.000252244 0.001506396 -0.001388139 0.000592604 -0.000880788 0.001395706 0.000255756 -0.000111048 0.000669922 -0.001737228 0.001336453 -0.000014185 -0.001375726 -0.000348819 -0.001534509 0.000795237 0.000026509 0.001023053 0.000717374 -0.000013553 -0.001246267 -0.000803411 -0.000418014 -0.001256346 0.000152349 0.000625305 0.001212036 -0.001597231 0.000376782 -0.000358327 0.000382477 0.000027708 -0.000387302 -0.000914508 -0.000050170 -0.000907309 0.000608113 0.000603214 0.000152538 -0.000191030 0.000546392 0.001061382 -0.000255661 -0.000613135 0.000614820 0.001054780 -0.000238524 0.017637398 0.004175306 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1322.93200931682 -1322.93203918831 -0.000029871487 -1322.93203926409 -0.000000075775 -1322.93203947687 -0.000000212780 -1322.93203949018 -0.000000013318 -1322.93203949380 -0.000000003612 -1322.93203949436 -0.000000000567 -1322.93203949447 -0.000000000106 -1322.93203949438 0.000000000088 -1322.93203949427 0.000000000114 -1322.93203949 10 1.318054091901e+03 -6.779852272452e+03 2.298429354910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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) PT149124.300S Sun Aug 8 18:23:43 2021 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 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.380431 -0.182364 0.157627 -0.162829 -0.091407 0.315794 0.389259 -0.584921 -0.585307 -0.504149 -0.499429 -0.512696 -0.767403 0.915384 -0.131671 -0.300413 -0.624503 -0.075598 -0.633870 -0.477064 0.534646 0.141566 0.165824 0.203143 0.156778 0.129174 0.146441 0.177777 0.140928 0.130881 0.169121 0.131633 0.154180 0.152649 0.134555 0.179105 0.273851 0.148107 0.159825 0.118154 0.141235 0.142635 0.142921 -0.00000 -101.55202 -19.12518 -14.42481 -14.36236 -14.32688 -10.26125 -10.25261 -10.24079 -10.23969 -10.23861 -10.20097 -10.19215 -10.19031 -10.18925 -10.18695 -10.18457 -10.18276 -10.18000 -10.17294 -10.16495 -10.16104 -9.46657 -7.23111 -7.22142 -7.22113 -1.10734 -1.03568 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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 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.371133 -0.199502 0.163053 -0.166140 -0.089060 0.445673 0.378204 -0.710399 -0.586922 -0.507490 -0.503567 -0.517017 -0.795950 0.947949 -0.135767 -0.598253 -0.602230 -0.077873 -0.683507 -0.426640 0.812217 0.142956 0.165912 0.204669 0.160009 0.129161 0.146441 0.179389 0.141883 0.130381 0.171884 0.131586 0.154550 0.154209 0.132401 0.183080 0.276800 0.153206 0.165226 0.120558 0.145754 0.147096 0.144935 -0.00000 -1.19775524e+00 -4.64991207e-01 6.83882559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0444 -1.1819 1.7383 3.6996 -150.1411 -137.8152 -134.2577 0.3308 -8.2645 -0.3792 -9.4031 2.9228 6.4803 0.3308 -8.2645 -0.3792 -87.4340 -36.0759 5.8307 2.9681 2.3152 17.4236 -4.7108 14.5927 -23.0983 9.3913 -8580.9252 -2920.4038 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0.000010097 -0.000001657 -0.000001484 0.000009771 -0.000003515 -0.000004275 0.000011599 -0.000001156 0.000003808 0.000000545 0.000000097 0.000000582 -0.000005902 -0.000008670 -0.000001242 0.000007047 -0.000004948 -0.000002520 0.000005715 0.000006627 0.000009258 -0.000003331 0.000005303 -0.000000938 -0.000002617 -0.000001248 0.000000493 -0.000005590 0.000000793 0.000001623 -0.000000277 0.000002225 0.000000064 -0.000000854 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0985,2.6189,-1.5744;-2.4514,-.448,1.8628;-1.2578,-2.5578,.1309;-1.0061,-2.968,1.4023;.7085,-3.5292,.0417;-2.38,-.3392,.4384;-3.6526,.488,.0094;-1.0603,.3603,-.0124;-2.4461,-1.7674,-.1671;-4.9432,-.2974,.3264;-3.6972,1.8041,.8153;-3.6318,.822,-1.4958;.1308,.2255,.9565;1.3854,.818,.3602;-.2201,-2.8979,-.6593;2.333,.0033,-.2681;1.6095,2.1986,.3824;.1823,-3.5461,1.2941;3.4716,.5452,-.862;2.7406,2.7588,-.2059;3.6628,1.9221,-.827;-1.237,1.4265,-.1561;-.7668,-.0209,-.9959;-3.2993,-2.3047,.2421;-2.5378,-1.7269,-1.2518;-5.0844,-1.1537,-.339;-5.8117,.3532,.1934;-4.9372,-.6518,1.3585;-4.579,2.3805,.5221;-2.8225,2.4332,.6354;-3.7546,1.6022,1.8848;-3.6274,-.0745,-2.1226;-4.5328,1.3852,-1.7534;-2.773,1.4353,-1.7759;.3174,-.8171,1.2112;-.1241,.7309,1.8908;-1.9301,-1.2126,2.1496;-.187,-2.6732,-1.7142;2.1876,-1.0722,-.2872;.8924,2.8495,.8728;.6772,-3.9917,2.1431;4.2036,-.0927,-1.341;2.9093,3.8279,-.18; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization tebuconazole CONF6 gas EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0985,2.6189,-1.5744;-2.4514,-.448,1.8628;-1.2578,-2.5578,.1309;-1.0061,-2.968,1.4023;.7085,-3.5292,.0417;-2.38,-.3392,.4384;-3.6526,.488,.0094;-1.0603,.3603,-.0124;-2.4461,-1.7674,-.1671;-4.9432,-.2974,.3264;-3.6972,1.8041,.8153;-3.6318,.822,-1.4958;.1308,.2255,.9565;1.3854,.818,.3602;-.2201,-2.8979,-.6593;2.333,.0033,-.2681;1.6095,2.1986,.3824;.1823,-3.5461,1.2941;3.4716,.5452,-.862;2.7406,2.7588,-.2059;3.6628,1.9221,-.827;-1.237,1.4265,-.1561;-.7668,-.0209,-.9959;-3.2993,-2.3047,.2421;-2.5378,-1.7269,-1.2518;-5.0844,-1.1537,-.339;-5.8117,.3532,.1934;-4.9372,-.6518,1.3585;-4.579,2.3805,.5221;-2.8225,2.4332,.6354;-3.7546,1.6022,1.8848;-3.6274,-.0745,-2.1226;-4.5328,1.3852,-1.7534;-2.773,1.4353,-1.7759;.3174,-.8171,1.2112;-.1241,.7309,1.8908;-1.9301,-1.2126,2.1496;-.187,-2.6732,-1.7142;2.1876,-1.0722,-.2872;.8924,2.8495,.8728;.6772,-3.9917,2.1431;4.2036,-.0927,-1.341;2.9093,3.8279,-.18; Optimization tebuconazole CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/gas/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7622 1.4303 0.9688 1.3594 1.4579 1.348 1.326 1.3236 1.3586 1.5773 1.5601 1.5527 1.5437 1.5438 1.5419 1.5413 1.0903 1.0949 1.0881 1.0894 1.0935 1.0932 1.0913 1.0936 1.0923 1.0899 1.0938 1.0934 1.0919 1.5101 1.0894 1.0924 1.3988 1.3989 1.0791 1.3938 1.0854 1.3926 1.0855 1.079 1.3906 1.0826 1.3916 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.151 120.3742 109.2427 130.1256 102.777 102.8523 105.6939 111.3462 108.4359 111.6384 110.0024 109.6178 110.6002 109.1719 111.6059 107.6001 108.778 108.9868 115.6526 109.8449 109.28 107.0709 109.0932 105.394 112.5987 107.1326 106.9996 109.9292 110.9535 109.0766 112.4196 109.6596 110.7802 106.8247 108.7752 108.221 109.4317 112.4527 110.8456 107.3345 108.5562 108.0854 112.4516 109.2995 112.5029 106.8862 108.0731 107.3528 111.0711 111.2852 108.4733 108.9954 110.4912 106.4258 120.7793 120.9314 118.2563 110.4849 122.9651 126.5497 121.2283 119.6174 119.1515 121.3632 119.5482 119.0875 114.6412 121.7921 123.5666 119.1115 120.7825 120.1051 119.0095 120.916 120.0737 119.5287 119.4403 121.0305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 157.4348 -81.1628 39.5179 -175.135 -0.3948 68.7008 -52.2739 -169.1381 -104.7999 134.2254 17.3612 0.4652 -179.7259 174.5283 -5.6628 0.2102 -179.669 -0.3123 179.8873 0.0569 179.9337 -65.0548 53.1538 173.697 173.7318 -68.0595 52.4837 51.808 170.0166 -69.4402 26.4567 -94.8445 149.9903 144.3273 23.0261 -92.1391 -93.5273 145.1714 30.0062 -68.1727 51.1891 171.9268 176.6904 -63.9478 56.79 53.5735 172.9353 -66.327 -71.4517 169.8703 50.4832 169.3848 50.7068 -68.6803 51.456 -67.2219 173.3909 -179.9173 60.8967 -60.2198 -59.845 -179.031 59.8526 57.9486 -61.2374 177.6462 60.9045 179.4406 -61.4072 -61.3964 57.1397 176.2918 -178.444 -59.9079 59.2442 174.3392 52.7077 -64.0433 -62.8799 175.4885 58.7375 50.7078 -70.9238 172.3252 -97.7499 80.1233 25.2104 -156.9164 141.8197 -40.3071 177.7627 -2.8525 -0.1662 179.2186 -177.7303 2.6634 0.1953 -179.411 -0.0591 179.6093 -179.4467 0.2217 0.0018 -179.6848 179.6099 -0.0767 179.9991 0.2644 0.3284 -179.4063 -179.9711 -0.2362 -0.2818 179.4531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00218 0.00318 0.00374 0.00403 0.00467 0.00536 0.00719 0.01034 0.01402 0.01578 0.01733 0.01747 0.01996 0.02087 0.02302 0.02435 0.02557 0.02625 0.02840 0.02946 0.03688 0.03829 0.03896 0.04308 0.04441 0.04471 0.04519 0.04578 0.04648 0.04700 0.04750 0.04762 0.04823 0.05040 0.05430 0.05560 0.05870 0.06907 0.07276 0.07492 0.07669 0.08155 0.08293 0.08885 0.10853 0.11128 0.11296 0.11585 0.11616 0.11816 0.11846 0.12030 0.12495 0.12737 0.12866 0.13445 0.14164 0.14470 0.14551 0.14649 0.14861 0.15826 0.15933 0.17510 0.18006 0.18106 0.18371 0.18687 0.18886 0.19053 0.19463 0.20292 0.20411 0.22651 0.23295 0.23769 0.24605 0.25258 0.25948 0.26532 0.26953 0.27132 0.27497 0.28911 0.29297 0.31150 0.32000 0.32683 0.32861 0.32981 0.33062 0.33313 0.33343 0.33436 0.33566 0.33697 0.34145 0.34227 0.34347 0.34390 0.34473 0.34732 0.35149 0.35166 0.35451 0.35928 0.36112 0.36488 0.36802 0.37024 0.37767 0.40935 0.40975 0.41855 0.46207 0.46278 0.46661 0.49400 0.50352 0.50930 0.57875 0.60495 Angle between quadratic step and forces= 74.01 degrees. 1 2 0.00083790 0.00000045 0.00000023 0.00000002 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 R43 R44 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 A76 A77 A78 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.33004 2.70294 1.83076 2.56897 2.75502 2.54729 2.50575 2.50130 2.56730 2.98063 2.94822 2.93410 2.91721 2.91744 2.91377 2.91265 2.06031 2.06907 2.05623 2.05858 2.06644 2.06588 2.06222 2.06655 2.06417 2.05968 2.06705 2.06615 2.06333 2.85374 2.05873 2.06433 2.64326 2.64346 2.03919 2.63394 2.05118 2.63166 2.05128 2.03909 2.62785 2.04590 2.62971 2.04585 1.90504 2.10093 1.90665 2.27112 1.79380 1.79511 1.84471 1.94336 1.89256 1.94846 1.91990 1.91319 1.93034 1.90541 1.94789 1.87798 1.89853 1.90218 2.01852 1.91716 1.90730 1.86874 1.90404 1.83947 1.96522 1.86982 1.86750 1.91863 1.93650 1.90375 1.96209 1.91392 1.93348 1.86444 1.89849 1.88881 1.90994 1.96267 1.93462 1.87334 1.89466 1.88645 1.96265 1.90764 1.96355 1.86552 1.88623 1.87366 1.93856 1.94229 1.89322 1.90233 1.92843 1.85748 2.10800 2.11065 2.06396 1.92832 2.14615 2.20871 2.11583 2.08772 2.07959 2.11819 2.08651 2.07847 2.00087 2.12567 2.15664 2.07889 2.10805 2.09623 2.07711 2.11038 2.09568 2.08617 2.08463 2.11238 2.74775 -1.41656 0.68972 -3.05668 -0.00689 1.19905 -0.91235 -2.95202 -1.82910 2.34268 0.30301 0.00812 -3.13681 3.04609 -0.09883 0.00367 -3.13582 -0.00545 3.13962 0.00099 3.14044 -1.13542 0.92771 3.03158 3.03219 -1.18786 0.91601 0.90422 2.96735 -1.21196 0.46176 -1.65535 2.61782 2.51899 0.40188 -1.60813 -1.63236 2.53372 0.52371 -1.18984 0.89342 3.00069 3.08383 -1.11610 0.99117 0.93503 3.01829 -1.15762 -1.24707 2.96480 0.88110 2.95632 0.88500 -1.19870 0.89808 -1.17324 3.02624 -3.14015 1.06285 -1.05103 -1.04449 -3.12468 1.04462 1.01139 -1.06879 3.10051 1.06298 3.13183 -1.07176 -1.07157 0.99728 3.07687 -3.11444 -1.04559 1.03401 3.04279 0.91992 -1.11777 -1.09746 3.06285 1.02516 0.88502 -1.23785 3.00764 -1.70606 1.39842 0.44000 -2.73871 2.47522 -0.70349 3.10254 -0.04979 -0.00290 3.12796 -3.10198 0.04649 0.00341 -3.13131 -0.00103 3.13477 -3.13194 0.00387 0.00003 -3.13609 3.13478 -0.00134 3.14158 0.00462 0.00573 -3.13123 -3.14109 -0.00412 -0.00492 3.13205 0.00000 0.00003 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 -0.00003 -0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00001 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0.00009 0.00011 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 -0.00003 -0.00002 -0.00003 0.00049 0.00036 0.00039 0.00031 0.00018 0.00021 0.00042 0.00029 0.00032 -0.00164 -0.00156 -0.00151 -0.00143 -0.00153 -0.00144 0.00007 0.00018 -0.00001 0.00010 -0.00009 -0.00007 -0.00000 0.00002 0.00002 0.00003 -0.00009 -0.00008 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00004 0.00011 -0.00001 0.00011 -0.00002 -0.00000 -0.00002 -0.00003 0.00003 0.00012 0.00002 0.00007 -0.00000 0.00003 -0.00007 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 -0.00008 -0.00000 -0.00004 -0.00000 0.00009 -0.00010 -0.00003 0.00005 -0.00002 -0.00002 -0.00006 0.00001 -0.00015 0.00001 -0.00007 0.00024 0.00001 0.00012 -0.00003 -0.00004 -0.00000 -0.00006 -0.00004 -0.00011 0.00005 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0.00015 0.00017 0.00009 0.00009 0.00011 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 -0.00003 -0.00002 -0.00003 0.00049 0.00036 0.00039 0.00031 0.00018 0.00021 0.00042 0.00029 0.00032 -0.00164 -0.00156 -0.00151 -0.00143 -0.00153 -0.00144 0.00007 0.00018 -0.00001 0.00010 -0.00009 -0.00007 -0.00000 0.00002 0.00002 0.00003 -0.00009 -0.00008 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 0.00001 -0.00001 0.00001 3.33007 2.70305 1.83075 2.56908 2.75500 2.54728 2.50573 2.50127 2.56733 2.98074 2.94824 2.93417 2.91720 2.91747 2.91371 2.91264 2.06027 2.06904 2.05620 2.05856 2.06644 2.06586 2.06222 2.06653 2.06415 2.05966 2.06703 2.06614 2.06331 2.85375 2.05872 2.06432 2.64322 2.64346 2.03918 2.63392 2.05116 2.63159 2.05127 2.03908 2.62777 2.04590 2.62968 2.04585 1.90513 2.10083 1.90662 2.27117 1.79377 1.79509 1.84465 1.94337 1.89241 1.94847 1.91984 1.91343 1.93035 1.90553 1.94786 1.87794 1.89853 1.90212 2.01848 1.91704 1.90735 1.86873 1.90408 1.83955 1.96536 1.86963 1.86751 1.91844 1.93664 1.90384 1.96205 1.91392 1.93340 1.86449 1.89854 1.88884 1.90990 1.96263 1.93456 1.87338 1.89473 1.88649 1.96262 1.90758 1.96347 1.86557 1.88629 1.87372 1.93862 1.94234 1.89313 1.90237 1.92837 1.85748 2.10805 2.11058 2.06398 1.92837 2.14609 2.20872 2.11581 2.08776 2.07957 2.11819 2.08653 2.07845 2.00090 2.12568 2.15661 2.07887 2.10807 2.09623 2.07707 2.11043 2.09567 2.08615 2.08459 2.11244 2.74718 -1.41715 0.68933 -3.05558 -0.00659 1.19944 -0.91169 -2.95137 -1.82771 2.34435 0.30466 0.00788 -3.13694 3.04493 -0.09989 0.00340 -3.13581 -0.00538 3.13958 0.00112 3.14028 -1.13541 0.92776 3.03162 3.03223 -1.18779 0.91607 0.90399 2.96715 -1.21217 0.46209 -1.65489 2.61823 2.51926 0.40228 -1.60779 -1.63200 2.53421 0.52414 -1.18990 0.89308 3.00043 3.08396 -1.11624 0.99110 0.93503 3.01802 -1.15782 -1.24716 2.96467 0.88099 2.95609 0.88474 -1.19894 0.89795 -1.17341 3.02610 -3.14006 1.06294 -1.05093 -1.04434 -3.12453 1.04479 1.01148 -1.06870 3.10062 1.06286 3.13172 -1.07188 -1.07168 0.99717 3.07676 -3.11447 -1.04561 1.03398 3.04329 0.92028 -1.11738 -1.09715 3.06304 1.02538 0.88544 -1.23756 3.00796 -1.70770 1.39686 0.43849 -2.74013 2.47369 -0.70493 3.10262 -0.04960 -0.00291 3.12805 -3.10207 0.04642 0.00341 -3.13130 -0.00101 3.13480 -3.13203 0.00379 0.00003 -3.13609 3.13477 -0.00135 3.14157 0.00460 0.00571 -3.13126 -3.14109 -0.00411 -0.00492 3.13205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.003636 0.000838 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.199644e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1840.4905034202 43 43 43 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 -0.0537172735 0.000000 8.844263 0.000000 8.373080 2.979112 0.000000 8.794320 2.941271 1.359442 0.000000 7.725454 4.774379 2.194953 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9999,-.6124,.5054;-2.6133,-.2743,-1.4744;-1.9782,1.9278,.4289;-2.1095,2.5387,-.7784;-.505,3.5548,.446;-2.2672,-.5026,-.1055;-3.067,-1.7912,.3275;-.7286,-.6956,.0667;-2.7361,.7192,.7299;-4.5869,-1.5229,.297;-2.7738,-2.93,-.6728;-2.6731,-2.2545,1.7445;.1526,-.0155,-.9994;1.6178,-.1505,-.6594;-1.0129,2.5468,1.1375;2.3031,.8883,-.0209;2.3137,-1.3324,-.9342;-1.2067,3.5079,-.7163;3.6432,.7562,.3387;3.6526,-1.4837,-.5823;4.3055,-.4334,.0557;-.485,-1.7582,.0529;-.4286,-.3414,1.0584;-3.7812,.935,.5171;-2.6218,.529,1.7964;-4.91,-.8617,1.1059;-5.1291,-2.464,.4219;-4.8832,-1.0823,-.6564;-3.3277,-3.8254,-.3773;-1.7151,-3.1971,-.7023;-3.0802,-2.6495,-1.6805;-2.8835,-1.4971,2.5052;-3.2553,-3.1412,2.0096;-1.6176,-2.524,1.8177;-.0923,1.0414,-1.0994;-.0592,-.4746,-1.9677;-2.4568,.657,-1.6907;-.7232,2.2377,2.1299;1.788,1.8199,.1915;1.8049,-2.1485,-1.4376;-1.0558,4.1973,-1.5326;4.1685,1.5672,.827;4.1856,-2.3998,-.803; 0.4289873 0.1524403 0.1237785 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= 602 RedAO= T EigKep= 1.01D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 8.19D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.93203949423 -1322.93203949422 0.000000000012 -1322.93203949 2 1.318054091737e+03 -6.779852271563e+03 2.298429354185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13305 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 820000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.65% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 2.32D+02 6.70D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 5.57D+01 1.78D+00. 129 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 4.53D-01 6.92D-02. 129 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.99D-03 3.80D-03. 129 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 4.99D-06 2.85D-04. 110 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 8.19D-09 7.24D-06. 33 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.01D-11 2.13D-07. 3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.05D-14 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 791 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.027 9.082 220.754 13.860 4.233 172.549 361.660 11.529 334.670 34.062 13.388 289.540 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT143327.900S Sun Aug 8 20:53:19 2021 -101.55202 -19.12518 -14.42481 -14.36236 -14.32688 -10.26125 -10.25261 -10.24079 -10.23969 -10.23861 -10.20097 -10.19215 -10.19031 -10.18925 -10.18695 -10.18457 -10.18276 -10.18000 -10.17294 -10.16495 -10.16104 -9.46657 -7.23111 -7.22142 -7.22113 -1.10734 -1.03568 -0.93001 -0.89543 -0.87030 -0.84875 -0.83568 -0.79468 -0.76482 -0.76378 -0.73177 -0.70020 -0.69278 -0.67631 -0.65315 -0.63021 -0.62653 -0.61492 -0.58879 -0.55976 -0.54842 -0.53944 -0.51571 -0.49526 -0.49007 -0.48166 -0.47769 -0.47021 -0.46532 -0.45317 -0.44630 -0.44005 -0.43762 -0.43187 -0.42453 -0.40865 -0.40365 -0.39742 -0.39025 -0.38684 -0.38068 -0.37366 -0.36881 -0.36444 -0.35658 -0.34994 -0.34082 -0.33598 -0.33182 -0.32735 -0.31586 -0.31042 -0.30369 -0.29276 -0.28361 -0.26990 -0.24549 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1.30268 1.31383 1.32996 1.33527 1.34815 1.34935 1.36760 1.39533 1.40134 1.40677 1.42295 1.43208 1.44059 1.45494 1.46638 1.47603 1.48350 1.48898 1.49598 1.50285 1.50561 1.51390 1.52173 1.52695 1.53306 1.54628 1.55050 1.55774 1.56567 1.57061 1.58362 1.58440 1.60615 1.60787 1.61458 1.62112 1.62542 1.63640 1.64744 1.65371 1.66264 1.66660 1.67683 1.68381 1.68995 1.69515 1.69924 1.70235 1.71072 1.71679 1.72132 1.74414 1.74755 1.75721 1.76341 1.76960 1.77889 1.78534 1.78982 1.80171 1.80782 1.81649 1.81896 1.83806 1.84428 1.85206 1.85417 1.87319 1.88072 1.88260 1.89965 1.91049 1.91992 1.92440 1.94065 1.95089 1.95999 1.96846 1.97286 1.97644 1.99125 2.00223 2.01720 2.01863 2.02936 2.04674 2.05533 2.06688 2.08167 2.08427 2.10007 2.11583 2.12737 2.13197 2.14947 2.15479 2.16964 2.18464 2.20652 2.21006 2.22989 2.23575 2.24333 2.26872 2.27507 2.28194 2.28741 2.29709 2.30591 2.31846 2.32776 2.33583 2.35719 2.36174 2.38609 2.40105 2.40570 2.42388 2.42952 2.43826 2.44011 2.45064 2.46392 2.46889 2.48169 2.49295 2.51756 2.52871 2.53297 2.53928 2.54061 2.54860 2.56269 2.56406 2.57092 2.58303 2.59329 2.60421 2.61699 2.62275 2.62736 2.63952 2.65342 2.66039 2.66438 2.66747 2.67843 2.69209 2.69606 2.71285 2.71716 2.73278 2.73898 2.74348 2.75627 2.75848 2.76368 2.77085 2.77627 2.78548 2.79510 2.80426 2.81991 2.82277 2.83417 2.84545 2.85465 2.86769 2.88443 2.89278 2.90635 2.91343 2.92688 2.93447 2.94528 2.94899 2.97759 3.00197 3.00952 3.01908 3.05558 3.07195 3.08018 3.08803 3.09889 3.12670 3.12746 3.14576 3.16400 3.18701 3.19184 3.20472 3.22282 3.23281 3.25765 3.26965 3.31029 3.34184 3.35626 3.38699 3.44534 3.48559 3.50885 3.54447 3.55991 3.60331 3.66091 3.67478 3.68194 3.70094 3.77369 3.77486 3.79026 3.80379 3.80972 3.81581 3.83153 3.83815 3.84806 3.85952 3.86532 3.90628 3.94309 3.97761 3.99480 4.02564 4.07793 4.12499 4.14603 4.16289 4.24121 4.25422 4.27246 4.28955 4.33012 4.37428 4.46116 4.65497 4.80143 4.83988 5.07388 5.21013 5.41905 5.48350 5.70853 9.78314 23.56148 23.73877 23.78453 23.87238 23.90462 23.92893 23.93000 23.95306 23.95814 23.97961 23.98787 23.99150 23.99853 24.06470 24.09309 24.17427 25.83667 26.13102 26.58422 35.48024 35.52335 35.66647 49.99451 215.77447 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 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.371133 -0.199502 0.163053 -0.166140 -0.089060 0.445672 0.378204 -0.710399 -0.586922 -0.507490 -0.503567 -0.517017 -0.795950 0.947949 -0.135767 -0.598253 -0.602230 -0.077873 -0.683507 -0.426640 0.812218 0.142956 0.165912 0.204669 0.160009 0.129161 0.146441 0.179389 0.141883 0.130381 0.171884 0.131586 0.154550 0.154209 0.132401 0.183080 0.276800 0.153206 0.165226 0.120558 0.145754 0.147096 0.144935 -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 Cl O N N N C C C C C C C C C C C C C C C C 0.371133 0.077297 0.163053 -0.166140 -0.089060 0.445672 0.378204 -0.401531 -0.222244 -0.052499 -0.059419 -0.076670 -0.480469 0.947949 0.017439 -0.433027 -0.481672 0.067881 -0.536410 -0.281705 0.812218 -0.00000 -1.19775535e+00 -4.64991186e-01 6.83882569e-01 2.71027342e+02 9.08243080e+00 2.20754070e+02 1.38604276e+01 4.23345105e+00 1.72548551e+02 -3.7418 -2.3951 0.0015 0.0018 0.0019 2.6093 25.4164 38.2878 40.9604 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4159 38.2853 40.9591 66.3813 78.1958 83.2804 110.0062 122.6716 137.8802 171.9601 210.6716 229.4128 252.5063 260.1133 270.6120 291.6225 299.8754 326.4175 338.0163 350.4195 371.6877 383.8580 399.5255 411.6941 420.0168 421.8067 434.5161 482.7272 523.9882 537.2643 556.7262 564.8662 647.4816 659.9066 669.7215 693.5946 726.6108 741.9560 774.5632 792.2900 825.9429 827.8022 843.0610 860.0294 866.0699 903.9874 918.6237 938.0301 939.8396 943.2846 965.2260 973.3866 975.0900 986.6661 1001.2110 1027.9646 1032.0018 1039.1097 1044.3988 1064.1325 1100.5140 1103.3734 1122.4149 1143.9336 1165.6716 1201.6092 1213.9880 1215.4494 1230.5265 1232.2006 1247.6184 1252.7686 1255.9535 1306.3759 1308.9572 1321.1862 1328.5739 1341.7335 1350.2060 1365.9795 1378.4350 1385.1092 1404.3524 1409.1560 1419.3083 1440.9607 1441.9732 1470.5834 1483.7060 1486.4324 1494.6504 1499.0030 1506.7156 1515.8017 1516.7862 1522.3548 1523.7283 1531.3572 1535.3866 1611.6368 1635.6670 3024.4744 3027.6792 3031.9394 3036.1844 3063.5201 3079.2627 3080.8482 3086.1364 3091.7281 3093.4196 3101.7516 3112.2747 3123.7655 3125.2740 3147.1389 3157.1001 3161.8172 3195.6774 3196.7071 3246.3935 3251.2294 3706.9986 5.8352 5.0514 4.3034 3.3110 3.7471 6.2193 3.5644 4.6122 4.6053 4.7548 3.8172 1.2357 2.0809 1.6007 2.8788 1.4638 3.7128 3.6033 2.4408 2.8862 3.2145 2.5026 3.4511 5.6264 2.9335 2.0958 2.6361 2.4285 2.0680 1.7700 2.8329 1.9027 6.8852 4.8704 3.9298 3.8334 4.0981 4.5993 1.4834 3.7568 2.0782 2.3091 1.3036 1.4953 2.3687 1.4042 2.0777 2.1602 1.8961 1.6923 1.3805 1.2441 5.2913 1.3786 2.8746 3.1642 3.8513 1.8852 1.5477 2.3569 3.0480 2.2617 2.3435 1.4275 1.8918 1.4990 1.2522 1.7020 2.4529 2.0512 2.4940 2.7400 2.6839 1.7002 3.4144 2.2667 1.2530 2.5369 1.4446 1.2575 2.4636 1.4996 1.2305 1.2495 1.3765 1.8940 1.3804 2.2961 1.0752 1.2239 1.0765 1.0622 1.1006 1.0591 1.1326 1.1150 2.0021 1.0598 3.2653 6.4552 5.5162 1.0365 1.0367 1.0613 1.0453 1.0667 1.1010 1.0940 1.0895 1.0798 1.0878 1.0981 1.1013 1.0984 1.0980 1.1070 1.0893 1.0901 1.0933 1.0940 1.0965 1.1009 1.0674 0.0022 0.0044 0.0043 0.0086 0.0135 0.0254 0.0254 0.0409 0.0516 0.0828 0.0998 0.0383 0.0782 0.0638 0.1242 0.0733 0.1967 0.2262 0.1643 0.2088 0.2616 0.2173 0.3246 0.5619 0.3049 0.2197 0.2932 0.3334 0.3345 0.3010 0.5173 0.3577 1.7007 1.2496 1.0385 1.0865 1.2748 1.4918 0.5243 1.3894 0.8353 0.9323 0.5459 0.6516 1.0468 0.6761 1.0330 1.1199 0.9868 0.8872 0.7578 0.6945 2.9642 0.7908 1.6978 1.9700 2.4167 1.1993 0.9947 1.5725 2.1750 1.6223 1.7395 1.1006 1.5145 1.2752 1.0873 1.4814 2.1883 1.8349 2.2873 2.5336 2.4943 1.7096 3.4468 2.3312 1.3031 2.6908 1.5517 1.3825 2.7580 1.6950 1.4298 1.4618 1.6337 2.3170 1.6912 2.9256 1.3946 1.5932 1.4169 1.4062 1.4721 1.4337 1.5352 1.5225 2.7387 1.4643 4.5353 9.8786 8.6952 5.5865 5.5990 5.7484 5.6776 5.8983 6.1508 6.1178 6.1139 6.0811 6.1329 6.2247 6.2853 6.3151 6.3185 6.4601 6.3971 6.4208 6.5780 6.5870 6.8089 6.8566 8.6424 0.0970 0.2564 0.1725 0.2649 0.4585 0.2562 1.8473 1.4905 0.5005 0.7809 0.6297 0.4463 0.0626 0.3151 0.5714 0.4276 0.6503 0.7900 3.0786 0.6143 1.7285 2.2409 5.9478 14.1212 0.3846 0.1095 0.3037 10.7276 27.0187 43.6772 8.8457 37.2842 0.3455 6.6250 34.8425 22.9484 2.5668 14.3152 6.4106 3.2514 14.3867 14.6597 0.7683 21.9374 21.2483 6.6579 6.7198 1.0743 1.1218 0.0926 0.7011 0.6526 9.0655 0.7979 12.5346 8.4233 25.2558 21.7898 7.4503 6.7595 53.9500 12.4727 15.8594 2.9178 30.9009 15.4053 1.8577 25.0191 2.7237 8.8437 1.8596 9.1500 16.8368 2.1354 39.9714 1.0332 2.2434 1.8162 1.1732 14.6491 18.3364 4.5812 9.0413 1.6226 39.5975 19.2229 5.9135 20.3520 0.4099 1.7394 0.8975 0.6511 0.1341 4.9721 5.0295 10.1331 84.4726 16.3346 54.9368 0.5737 3.4002 16.0914 34.4993 13.0044 18.8748 13.5961 1.1232 21.6991 66.5556 20.9118 14.3515 47.4801 14.4221 7.5346 20.8759 4.8655 10.1554 0.9479 3.7068 1.2470 1.3377 1.4888 154.4554 -0.02 0.17 0.02 -0.04 0.02 0.00 0.10 -0.04 0.03 0.10 -0.01 0.05 0.18 -0.12 0.04 -0.03 -0.02 -0.01 -0.08 0.01 -0.02 -0.03 -0.09 -0.03 0.04 -0.01 0.02 -0.07 0.08 0.00 -0.15 0.02 -0.05 -0.09 -0.03 -0.03 -0.03 -0.13 -0.06 -0.03 -0.07 -0.03 0.15 -0.11 0.02 -0.05 0.02 -0.15 -0.00 -0.08 0.10 0.15 -0.06 0.05 -0.05 0.09 -0.13 0.00 -0.01 0.12 -0.02 0.08 0.00 -0.08 -0.10 -0.03 0.00 -0.09 -0.04 0.05 0.04 0.04 0.05 -0.04 0.02 -0.03 0.08 0.02 -0.11 0.11 -0.01 -0.06 0.11 0.02 -0.18 0.04 -0.05 -0.16 -0.03 -0.07 -0.15 0.05 -0.04 -0.04 -0.04 -0.02 -0.12 -0.01 -0.04 -0.10 -0.08 -0.05 -0.05 -0.14 -0.12 -0.00 -0.18 -0.04 -0.01 0.02 0.02 0.16 -0.15 0.01 -0.07 0.03 -0.25 0.02 -0.15 0.20 0.17 -0.04 0.07 -0.07 0.16 -0.22 0.02 -0.02 0.23 -0.10 -0.01 0.16 -0.07 0.00 0.02 0.06 -0.01 0.00 0.00 0.00 0.01 0.06 -0.01 -0.05 0.02 -0.01 -0.01 0.04 -0.01 0.04 0.02 -0.01 -0.11 0.07 -0.01 0.03 0.04 0.01 0.18 -0.05 0.01 0.00 0.16 -0.03 0.00 -0.02 0.00 -0.13 -0.02 0.03 -0.13 0.10 -0.02 -0.04 -0.08 -0.02 -0.00 0.03 0.07 -0.21 0.01 -0.00 -0.02 -0.10 -0.02 0.08 0.01 0.06 -0.13 -0.06 0.01 0.02 0.02 -0.01 -0.14 0.08 -0.04 -0.11 0.06 -0.00 0.09 0.13 -0.02 0.02 0.12 -0.01 0.22 0.05 0.01 0.21 -0.04 0.03 0.22 -0.02 0.00 0.05 -0.05 0.01 -0.11 -0.15 0.02 0.03 0.25 -0.03 0.03 0.16 -0.02 0.05 0.16 -0.06 -0.10 -0.04 -0.00 -0.13 -0.02 -0.01 -0.13 -0.07 0.00 0.01 0.14 -0.03 -0.06 -0.11 -0.04 0.05 0.07 0.11 -0.32 -0.03 0.01 -0.02 -0.15 -0.06 0.19 0.04 0.09 -0.18 0.04 0.09 -0.07 0.01 -0.04 -0.01 0.02 -0.00 -0.03 0.09 -0.03 -0.05 0.04 -0.03 0.01 -0.02 -0.01 0.00 -0.06 0.02 0.02 -0.03 -0.04 0.04 -0.02 0.02 -0.04 -0.06 0.05 -0.04 -0.06 -0.02 0.06 -0.12 0.05 0.04 -0.00 -0.07 0.04 -0.00 -0.05 0.05 -0.01 -0.00 0.01 -0.07 -0.11 0.21 0.07 0.04 -0.13 0.10 -0.04 -0.02 -0.07 -0.07 0.19 0.09 0.07 -0.16 0.02 0.02 -0.00 -0.05 -0.04 0.07 -0.04 -0.01 0.04 -0.01 0.04 -0.08 -0.07 0.04 -0.03 -0.07 0.08 -0.07 -0.08 0.07 -0.03 -0.02 0.03 -0.06 -0.09 0.01 0.06 -0.06 -0.04 0.10 -0.02 -0.04 0.04 -0.13 0.08 0.01 -0.14 0.07 0.05 -0.12 0.04 0.08 -0.00 -0.07 0.01 0.01 -0.10 0.05 0.05 -0.05 -0.03 -0.07 0.01 0.03 -0.13 -0.17 0.34 0.13 0.08 -0.26 0.16 -0.06 -0.03 -0.12 -0.11 0.31 0.15 0.15 -0.31 -0.06 -0.01 0.04 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.07 0.03 0.01 0.04 -0.03 0.10 0.00 0.01 0.00 0.04 -0.00 0.02 0.01 0.06 0.01 -0.04 0.02 -0.03 0.03 -0.08 -0.13 0.18 -0.05 0.12 -0.05 0.12 0.08 -0.03 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Gaussian 16 8-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/gas/CONF6/opt-b3 #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 tebuconazole CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 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2.846384 4.348435 2.186688 3.231058 5.359800 4.810862 5.060735 1.089435 2.130347 2.849122 2.631424 3.383923 2.733579 4.012908 4.546154 4.780143 3.052781 2.584802 4.028928 3.878990 5.629890 6.322297 5.259239 5.888544 4.555835 4.784125 5.218008 6.096254 4.852610 0.000000 6.545827 2.609008 3.898465 3.833840 4.718141 2.888602 4.006135 2.153133 3.983515 5.170003 3.882690 4.876624 1.092396 2.151468 4.436319 3.350806 2.726631 4.329324 4.532326 4.088382 4.811064 2.431465 3.051496 4.691976 4.662929 5.755684 5.947482 5.035953 4.943770 3.428608 3.733567 5.387884 5.757203 4.578020 1.747356 0.000000 8.828949 0.968795 2.517309 2.119841 4.095406 1.973222 3.231053 2.811502 2.437477 3.638782 3.742070 4.508246 2.781926 4.279917 3.695248 5.049599 5.223766 3.261856 6.429524 6.567792 7.068793 3.572294 3.559200 2.589558 3.493372 4.018196 4.620059 3.159548 4.751395 4.047337 3.364742 4.735802 5.362519 4.809590 2.467466 2.665688 0.000000 7.480799 4.782664 2.136449 3.235819 2.148867 3.858832 4.997469 3.586229 2.884017 5.694765 6.226227 4.912324 3.954295 4.354770 1.079094 3.950369 5.599788 3.154060 4.946673 6.352389 6.060138 4.509755 2.808390 3.694509 2.576015 5.308943 6.665982 6.007649 7.059138 6.208280 6.630203 4.330935 5.946323 4.855081 3.501094 4.958662 4.483450 0.000000 4.873807 5.150954 3.775284 4.080244 2.886678 4.682636 6.052297 3.560417 4.687122 7.199010 6.642213 6.238132 2.731538 2.152985 3.044494 1.085438 3.388280 3.555599 2.143559 3.871551 3.381314 4.241268 3.215028 5.648473 4.867137 7.272645 8.139503 7.324450 7.639600 6.183905 6.868728 6.178915 7.304298 5.754320 2.409982 3.652242 4.786827 3.199774 0.000000 4.871689 4.799418 5.866190 6.142257 6.435192 4.589715 5.194153 3.285276 5.791633 6.652530 4.707507 5.494538 2.733523 2.152384 6.051272 3.387870 1.085493 6.448668 3.869357 2.141832 3.380034 2.760066 3.805847 6.673320 6.101122 7.294909 7.185977 6.817524 5.502704 3.745751 4.916768 6.160455 6.202775 4.738309 3.726820 2.560828 5.108543 6.193393 4.289800 0.000000 8.778871 4.735406 3.138345 2.104794 2.151991 5.058970 6.585410 5.157957 4.476496 6.966873 7.381654 7.414876 4.414933 5.178165 3.139251 4.951413 6.503001 1.079041 6.117470 7.439452 7.260118 6.189258 5.263671 4.719304 5.195304 6.885528 8.048873 6.579617 8.417847 7.469972 7.141303 7.215977 8.440284 7.530990 3.328018 4.796751 3.810702 4.167040 4.088006 6.961439 0.000000 2.864981 7.394558 6.170091 6.552403 5.092833 6.824317 7.992550 5.447904 6.957106 9.299823 8.406539 7.890156 4.686969 3.415555 5.282331 2.158567 3.866517 5.919522 1.082642 3.400067 2.148531 5.771676 4.982951 7.980746 6.937251 9.401944 10.141968 9.547440 9.312516 7.723577 8.752800 7.869988 8.870140 7.155277 4.705456 5.463714 7.145730 5.106434 2.476701 4.951928 6.306928 0.000000 2.863334 7.154965 7.631405 8.001137 7.682409 6.761982 7.365402 5.273589 7.745213 8.884627 6.980838 7.317994 4.689240 3.416717 7.433696 3.868762 2.158853 7.999125 3.399676 1.082617 2.149064 4.791572 5.384519 8.736878 7.853375 9.420200 9.395149 9.165235 7.659178 5.955185 7.322906 7.856916 7.989182 6.368706 5.498186 4.804300 7.365727 7.362436 4.954091 2.476626 8.457309 4.288880 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9999,-.6124,.5054;-2.6133,-.2743,-1.4744;-1.9782,1.9278,.4289;-2.1095,2.5387,-.7784;-.505,3.5548,.446;-2.2672,-.5026,-.1055;-3.067,-1.7912,.3275;-.7286,-.6956,.0667;-2.7361,.7192,.7299;-4.5869,-1.5229,.297;-2.7738,-2.93,-.6728;-2.6731,-2.2545,1.7445;.1526,-.0155,-.9994;1.6178,-.1505,-.6594;-1.0129,2.5468,1.1375;2.3031,.8883,-.0209;2.3137,-1.3324,-.9342;-1.2067,3.5079,-.7163;3.6432,.7562,.3387;3.6526,-1.4837,-.5823;4.3055,-.4334,.0557;-.485,-1.7582,.0529;-.4286,-.3414,1.0584;-3.7812,.935,.5171;-2.6218,.529,1.7964;-4.91,-.8617,1.1059;-5.1291,-2.464,.4219;-4.8832,-1.0823,-.6564;-3.3277,-3.8254,-.3773;-1.7151,-3.1971,-.7023;-3.0802,-2.6495,-1.6805;-2.8835,-1.4971,2.5052;-3.2553,-3.1412,2.0096;-1.6176,-2.524,1.8177;-.0923,1.0414,-1.0994;-.0592,-.4746,-1.9677;-2.4568,.657,-1.6907;-.7232,2.2377,2.1299;1.788,1.8199,.1915;1.8049,-2.1485,-1.4376;-1.0558,4.1973,-1.5326;4.1685,1.5672,.827;4.1856,-2.3998,-.803; 0.4289873 0.1524403 0.1237785 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= 602 RedAO= T EigKep= 1.01D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 8.19D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.93203949416 -1322.93203949424 -0.000000000074 -1322.93203949 2 1.318054091757e+03 -6.779852272818e+03 2.298429355419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. PT1735.600S Sun Aug 8 20:55:14 2021 -101.55202 -19.12518 -14.42481 -14.36236 -14.32688 -10.26125 -10.25261 -10.24079 -10.23969 -10.23861 -10.20097 -10.19215 -10.19031 -10.18925 -10.18695 -10.18457 -10.18276 -10.18000 -10.17294 -10.16495 -10.16104 -9.46657 -7.23111 -7.22142 -7.22113 -1.10734 -1.03568 -0.93001 -0.89543 -0.87030 -0.84875 -0.83568 -0.79468 -0.76482 -0.76378 -0.73177 -0.70020 -0.69278 -0.67631 -0.65315 -0.63021 -0.62653 -0.61492 -0.58879 -0.55976 -0.54842 -0.53944 -0.51571 -0.49526 -0.49007 -0.48166 -0.47769 -0.47021 -0.46532 -0.45317 -0.44630 -0.44005 -0.43762 -0.43187 -0.42453 -0.40865 -0.40365 -0.39742 -0.39025 -0.38684 -0.38068 -0.37366 -0.36881 -0.36444 -0.35658 -0.34994 -0.34082 -0.33598 -0.33182 -0.32735 -0.31586 -0.31042 -0.30369 -0.29276 -0.28361 -0.26990 -0.24549 -0.03238 -0.02565 -0.02394 -0.01327 0.00088 0.00492 0.00874 0.01301 0.01545 0.01966 0.02156 0.02824 0.03231 0.03612 0.03924 0.04471 0.04765 0.05121 0.05593 0.05961 0.06133 0.06507 0.06618 0.07112 0.07261 0.07711 0.08382 0.08528 0.08808 0.09571 0.09648 0.09800 0.10379 0.10734 0.11311 0.11438 0.11876 0.11968 0.12070 0.12615 0.13198 0.13228 0.13395 0.13778 0.14100 0.14467 0.14712 0.14889 0.15088 0.15417 0.16021 0.16144 0.16487 0.16631 0.17158 0.17319 0.17633 0.18212 0.18263 0.18421 0.18880 0.19069 0.19233 0.19434 0.19569 0.19977 0.20203 0.20522 0.20952 0.21011 0.21320 0.21355 0.22090 0.22336 0.22509 0.22562 0.22927 0.23256 0.23462 0.23905 0.24035 0.24259 0.24545 0.24750 0.24896 0.25320 0.25562 0.25904 0.26162 0.26223 0.26486 0.26660 0.27300 0.27601 0.28233 0.28374 0.28630 0.29253 0.29423 0.29695 0.30075 0.30643 0.30926 0.31040 0.31525 0.31807 0.32129 0.32610 0.32984 0.33564 0.33660 0.34017 0.34469 0.35329 0.35608 0.36098 0.36701 0.37399 0.37921 0.38642 0.38921 0.39458 0.39875 0.41738 0.42250 0.42839 0.43340 0.44389 0.44527 0.44721 0.45641 0.46215 0.46807 0.47276 0.47859 0.48626 0.49785 0.50120 0.51392 0.51566 0.52656 0.53310 0.53590 0.54274 0.54791 0.55536 0.55673 0.56930 0.57116 0.57377 0.57958 0.58905 0.58974 0.59402 0.59599 0.61146 0.61539 0.62247 0.62764 0.63411 0.63893 0.64013 0.65028 0.65473 0.65766 0.66507 0.67226 0.67762 0.68154 0.68400 0.68840 0.69529 0.69781 0.70281 0.70478 0.70816 0.71416 0.71678 0.71982 0.72370 0.73427 0.73844 0.74164 0.74943 0.75562 0.75840 0.76279 0.76558 0.77250 0.77693 0.79052 0.79198 0.80006 0.81142 0.81427 0.82279 0.83109 0.83989 0.84389 0.84947 0.85358 0.85852 0.86202 0.87080 0.87440 0.88139 0.88609 0.89130 0.89659 0.91474 0.91923 0.93388 0.93661 0.94363 0.95627 0.95776 0.96389 0.97594 0.98726 0.99044 1.00692 1.00846 1.01570 1.02135 1.03718 1.04441 1.06032 1.06922 1.07407 1.08236 1.09055 1.10101 1.10891 1.11207 1.12771 1.13304 1.13625 1.14771 1.16151 1.17657 1.19494 1.20400 1.21122 1.22906 1.23382 1.24965 1.26334 1.28652 1.28909 1.30268 1.31383 1.32996 1.33527 1.34815 1.34935 1.36760 1.39533 1.40134 1.40677 1.42295 1.43208 1.44059 1.45494 1.46638 1.47603 1.48350 1.48898 1.49598 1.50285 1.50561 1.51390 1.52173 1.52695 1.53306 1.54628 1.55050 1.55774 1.56567 1.57061 1.58362 1.58440 1.60615 1.60787 1.61458 1.62112 1.62542 1.63640 1.64744 1.65371 1.66264 1.66660 1.67683 1.68381 1.68995 1.69515 1.69924 1.70235 1.71072 1.71679 1.72132 1.74414 1.74755 1.75721 1.76341 1.76960 1.77889 1.78534 1.78982 1.80171 1.80782 1.81649 1.81896 1.83806 1.84428 1.85206 1.85417 1.87319 1.88072 1.88260 1.89965 1.91049 1.91992 1.92440 1.94065 1.95089 1.95999 1.96846 1.97286 1.97644 1.99125 2.00223 2.01720 2.01863 2.02936 2.04674 2.05533 2.06688 2.08167 2.08427 2.10007 2.11583 2.12737 2.13197 2.14947 2.15479 2.16964 2.18464 2.20652 2.21006 2.22989 2.23575 2.24333 2.26872 2.27507 2.28194 2.28741 2.29709 2.30591 2.31846 2.32776 2.33583 2.35719 2.36174 2.38609 2.40105 2.40570 2.42388 2.42952 2.43826 2.44011 2.45064 2.46392 2.46889 2.48169 2.49295 2.51756 2.52871 2.53297 2.53928 2.54061 2.54860 2.56269 2.56406 2.57092 2.58303 2.59329 2.60421 2.61699 2.62275 2.62736 2.63952 2.65342 2.66039 2.66438 2.66747 2.67843 2.69209 2.69606 2.71285 2.71716 2.73278 2.73898 2.74348 2.75627 2.75848 2.76368 2.77085 2.77627 2.78548 2.79510 2.80426 2.81991 2.82277 2.83417 2.84545 2.85465 2.86769 2.88443 2.89278 2.90635 2.91343 2.92688 2.93447 2.94528 2.94899 2.97759 3.00197 3.00952 3.01908 3.05558 3.07195 3.08018 3.08803 3.09889 3.12670 3.12746 3.14576 3.16400 3.18701 3.19184 3.20472 3.22282 3.23281 3.25765 3.26965 3.31029 3.34184 3.35626 3.38699 3.44534 3.48559 3.50885 3.54447 3.55991 3.60331 3.66091 3.67478 3.68194 3.70094 3.77369 3.77486 3.79026 3.80379 3.80972 3.81581 3.83153 3.83815 3.84806 3.85952 3.86532 3.90628 3.94309 3.97761 3.99480 4.02564 4.07793 4.12499 4.14603 4.16289 4.24121 4.25422 4.27246 4.28955 4.33012 4.37428 4.46116 4.65497 4.80143 4.83988 5.07388 5.21013 5.41905 5.48350 5.70853 9.78314 23.56148 23.73877 23.78453 23.87238 23.90462 23.92893 23.93000 23.95306 23.95814 23.97961 23.98787 23.99150 23.99853 24.06470 24.09309 24.17427 25.83667 26.13102 26.58422 35.48024 35.52335 35.66647 49.99451 215.77447 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 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.371133 -0.199502 0.163053 -0.166140 -0.089060 0.445672 0.378204 -0.710399 -0.586922 -0.507490 -0.503567 -0.517017 -0.795950 0.947949 -0.135767 -0.598253 -0.602230 -0.077873 -0.683507 -0.426640 0.812218 0.142956 0.165912 0.204669 0.160009 0.129161 0.146441 0.179389 0.141883 0.130381 0.171884 0.131586 0.154550 0.154209 0.132401 0.183080 0.276800 0.153206 0.165226 0.120558 0.145754 0.147096 0.144935 -0.00000 -3.0444 -1.1819 1.7383 3.6996 -150.1411 -137.8152 -134.2577 0.3308 -8.2645 -0.3792 -9.4031 2.9228 6.4803 0.3308 -8.2645 -0.3792 -87.4340 -36.0759 5.8307 2.9681 2.3152 17.4236 -4.7108 14.5927 -23.0983 9.3913 -8580.9253 -2920.4039 -730.0507 45.5532 -37.6894 -33.5737 -101.0312 19.9080 7.0241 -1773.5038 -1508.6331 -565.8496 38.9646 -4.8979 -23.7356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-08-08T00:00:00.000 0 Wavefunction tebuconazole CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9320395 RMSD=6.682e-10 Dipole=-1.3557308,-0.1134368,-0.517355 Quadrupole=-4.0029284,1.5469644,2.4559641,-1.9627777,7.2518268,2.7627738 PG=C01 [X(C16H22Cl1N3O1)] 0 5.0985148301 2.6188876845 -1.5744175808 0 -2.451374438 -0.4480077812 1.8627772976 0 -1.2577820281 -2.5577712523 0.1309151441 0 -1.0060861679 -2.9679672624 1.4023199922 0 0.7084949423 -3.529167118 0.0416838462 0 -2.3800159716 -0.3392197573 0.4383710427 0 -3.652583142 0.4880302853 0.009371845 0 -1.060320477 0.3602566586 -0.0123508722 0 -2.4460724651 -1.7674434508 -0.1670800913 0 -4.943214116 -0.2973773766 0.3263541288 0 -3.6971627517 1.8040684973 0.8152869407 0 -3.6317993432 0.8219702961 -1.4957915826 0 0.1308104061 0.2255294186 0.9565088186 0 1.3853867543 0.8179752346 0.3602230128 0 -0.2200543944 -2.8979471663 -0.6592843055 0 2.3330249239 0.0033306996 -0.2681418531 0 1.6094718784 2.1985885935 0.3824291278 0 0.182298997 -3.5461196805 1.2940852104 0 3.4716312443 0.5451656626 -0.8620477488 0 2.7405635189 2.758843631 -0.2058856511 0 3.6628394101 1.9221120266 -0.8270086428 0 -1.2369767741 1.4264790384 -0.1560568755 0 -0.7668393064 -0.0208883115 -0.9959234679 0 -3.2992578629 -2.3046608204 0.2421307007 0 -2.5378134773 -1.7268703714 -1.2518056882 0 -5.0843671936 -1.1536537998 -0.3389559937 0 -5.8116736642 0.3531758869 0.1934029337 0 -4.9371540465 -0.6517645338 1.3584725509 0 -4.5790155515 2.3805117397 0.5221223197 0 -2.8225332911 2.4332122687 0.6354498342 0 -3.7545745246 1.6021566794 1.8848159229 0 -3.6274339733 -0.0744818335 -2.1225566088 0 -4.5327829982 1.3852418601 -1.7534450966 0 -2.773035436 1.4353369725 -1.7759426426 0 0.317421551 -0.8171395084 1.2112380123 0 -0.1240877198 0.7309216877 1.8908190081 0 -1.9301142109 -1.2125728982 2.1496417774 0 -0.1869719984 -2.673224377 -1.714200773 0 2.187636752 -1.0721577148 -0.287185633 0 0.8924390014 2.8494710498 0.8728482542 0 0.6771558116 -3.9917008187 2.1431461099 0 4.2036294209 -0.092719541 -1.3409995843 0 2.9093097882 3.827915761 -0.1800314869 Gaussian 16 8-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0985,2.6189,-1.5744;-2.4514,-.448,1.8628;-1.2578,-2.5578,.1309;-1.0061,-2.968,1.4023;.7085,-3.5292,.0417;-2.38,-.3392,.4384;-3.6526,.488,.0094;-1.0603,.3603,-.0124;-2.4461,-1.7674,-.1671;-4.9432,-.2974,.3264;-3.6972,1.8041,.8153;-3.6318,.822,-1.4958;.1308,.2255,.9565;1.3854,.818,.3602;-.2201,-2.8979,-.6593;2.333,.0033,-.2681;1.6095,2.1986,.3824;.1823,-3.5461,1.2941;3.4716,.5452,-.862;2.7406,2.7588,-.2059;3.6628,1.9221,-.827;-1.237,1.4265,-.1561;-.7668,-.0209,-.9959;-3.2993,-2.3047,.2421;-2.5378,-1.7269,-1.2518;-5.0844,-1.1537,-.339;-5.8117,.3532,.1934;-4.9372,-.6518,1.3585;-4.579,2.3805,.5221;-2.8225,2.4332,.6354;-3.7546,1.6022,1.8848;-3.6274,-.0745,-2.1226;-4.5328,1.3852,-1.7534;-2.773,1.4353,-1.7759;.3174,-.8171,1.2112;-.1241,.7309,1.8908;-1.9301,-1.2126,2.1496;-.187,-2.6732,-1.7142;2.1876,-1.0722,-.2872;.8924,2.8495,.8728;.6772,-3.9917,2.1431;4.2036,-.0927,-1.341;2.9093,3.8279,-.18; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/gas/CONF6/opt-b3 #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 tebuconazole CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1840.4905034202 43 43 43 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 -0.0537172735 0.000000 8.844263 0.000000 8.373080 2.979112 0.000000 8.794320 2.941271 1.359442 0.000000 7.725454 4.774379 2.194953 2.259660 0.000000 8.290364 1.430336 2.505176 3.118845 4.457805 0.000000 9.144980 2.398787 3.876435 4.570358 5.929412 1.577279 0.000000 6.743346 2.470714 2.928208 3.616809 4.273084 1.560133 2.595501 0.000000 8.839757 2.421004 1.457893 2.444961 3.619192 1.552661 2.563974 2.543886 0.000000 10.627975 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7.322906 7.856916 7.989182 6.368706 5.498186 4.804300 7.365727 7.362436 4.954091 2.476626 8.457309 4.288880 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9999,-.6124,.5054;-2.6133,-.2743,-1.4744;-1.9782,1.9278,.4289;-2.1095,2.5387,-.7784;-.505,3.5548,.446;-2.2672,-.5026,-.1055;-3.067,-1.7912,.3275;-.7286,-.6956,.0667;-2.7361,.7192,.7299;-4.5869,-1.5229,.297;-2.7738,-2.93,-.6728;-2.6731,-2.2545,1.7445;.1526,-.0155,-.9994;1.6178,-.1505,-.6594;-1.0129,2.5468,1.1375;2.3031,.8883,-.0209;2.3137,-1.3324,-.9342;-1.2067,3.5079,-.7163;3.6432,.7562,.3387;3.6526,-1.4837,-.5823;4.3055,-.4334,.0557;-.485,-1.7582,.0529;-.4286,-.3414,1.0584;-3.7812,.935,.5171;-2.6218,.529,1.7964;-4.91,-.8617,1.1059;-5.1291,-2.464,.4219;-4.8832,-1.0823,-.6564;-3.3277,-3.8254,-.3773;-1.7151,-3.1971,-.7023;-3.0802,-2.6495,-1.6805;-2.8835,-1.4971,2.5052;-3.2553,-3.1412,2.0096;-1.6176,-2.524,1.8177;-.0923,1.0414,-1.0994;-.0592,-.4746,-1.9677;-2.4568,.657,-1.6907;-.7232,2.2377,2.1299;1.788,1.8199,.1915;1.8049,-2.1485,-1.4376;-1.0558,4.1973,-1.5326;4.1685,1.5672,.827;4.1856,-2.3998,-.803; 0.4289873 0.1524403 0.1237785 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= 602 RedAO= T EigKep= 1.01D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 8.19D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.93203949416 -1322.93203949426 -0.000000000096 -1322.93203949 2 1.318054091757e+03 -6.779852272818e+03 2.298429355420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0323 246.38 0.0078 0.000 81 84 -0.16580 81 85 -0.29180 82 83 0.51032 82 84 -0.30792 82 85 0.16659 -1322.74710600 2 Singlet-A 5.3669 231.02 0.0008 0.000 81 85 0.10237 82 83 0.44220 82 84 0.48437 82 85 -0.21704 3 Singlet-A 5.5950 221.60 0.1626 0.000 81 83 0.23047 81 84 -0.15824 82 84 0.28101 82 85 0.57371 4 Singlet-A 5.7384 216.06 0.0062 0.000 82 86 0.58588 82 87 -0.32204 82 88 -0.15258 5 Singlet-A 5.9510 208.34 0.0048 0.000 82 86 0.35637 82 87 0.45865 82 89 0.20458 82 90 -0.10196 82 91 0.25419 82 92 0.10171 6 Singlet-A 6.0014 206.59 0.0543 0.000 80 83 0.11465 81 83 0.56133 81 84 0.34299 81 85 -0.13340 7 Singlet-A 6.0588 204.63 0.0158 0.000 77 83 0.10259 78 83 0.44773 78 84 0.25416 78 85 -0.12431 80 83 0.37415 80 84 0.14121 81 83 -0.12722 8 Singlet-A 6.1610 201.24 0.0111 0.000 78 83 -0.34040 78 84 -0.18269 79 83 0.17134 80 83 0.50363 80 84 0.13254 9 Singlet-A 6.2119 199.59 0.0015 0.000 82 87 -0.37013 82 89 0.28750 82 90 -0.11275 82 91 0.48649 10 Singlet-A 6.2805 197.41 0.0014 0.000 82 87 -0.14951 82 88 0.61388 82 89 -0.14274 82 92 0.16835 82 93 -0.15722 PT54377.600S Sun Aug 8 21:52:02 2021 -101.55202 -19.12518 -14.42481 -14.36236 -14.32688 -10.26125 -10.25261 -10.24079 -10.23969 -10.23861 -10.20097 -10.19215 -10.19031 -10.18925 -10.18695 -10.18457 -10.18276 -10.18000 -10.17294 -10.16495 -10.16104 -9.46657 -7.23111 -7.22142 -7.22113 -1.10734 -1.03568 -0.93001 -0.89543 -0.87030 -0.84875 -0.83568 -0.79468 -0.76482 -0.76378 -0.73177 -0.70020 -0.69278 -0.67631 -0.65315 -0.63021 -0.62653 -0.61492 -0.58879 -0.55976 -0.54842 -0.53944 -0.51571 -0.49526 -0.49007 -0.48166 -0.47769 -0.47021 -0.46532 -0.45317 -0.44630 -0.44005 -0.43762 -0.43187 -0.42453 -0.40865 -0.40365 -0.39742 -0.39025 -0.38684 -0.38068 -0.37366 -0.36881 -0.36444 -0.35658 -0.34994 -0.34082 -0.33598 -0.33182 -0.32735 -0.31586 -0.31042 -0.30369 -0.29276 -0.28361 -0.26990 -0.24549 -0.03238 -0.02565 -0.02394 -0.01327 0.00088 0.00492 0.00874 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1.40134 1.40677 1.42295 1.43208 1.44059 1.45494 1.46638 1.47603 1.48350 1.48898 1.49598 1.50285 1.50561 1.51390 1.52173 1.52695 1.53306 1.54628 1.55050 1.55774 1.56567 1.57061 1.58362 1.58440 1.60615 1.60787 1.61458 1.62112 1.62542 1.63640 1.64744 1.65371 1.66264 1.66660 1.67683 1.68381 1.68995 1.69515 1.69924 1.70235 1.71072 1.71679 1.72132 1.74414 1.74755 1.75721 1.76341 1.76960 1.77889 1.78534 1.78982 1.80171 1.80782 1.81649 1.81896 1.83806 1.84428 1.85206 1.85417 1.87319 1.88072 1.88260 1.89965 1.91049 1.91992 1.92440 1.94065 1.95089 1.95999 1.96846 1.97286 1.97644 1.99125 2.00223 2.01720 2.01863 2.02936 2.04674 2.05533 2.06688 2.08167 2.08427 2.10007 2.11583 2.12737 2.13197 2.14947 2.15479 2.16964 2.18464 2.20652 2.21006 2.22989 2.23575 2.24333 2.26872 2.27507 2.28194 2.28741 2.29709 2.30591 2.31846 2.32776 2.33583 2.35719 2.36174 2.38609 2.40105 2.40570 2.42388 2.42952 2.43826 2.44011 2.45064 2.46392 2.46889 2.48169 2.49295 2.51756 2.52871 2.53297 2.53928 2.54061 2.54860 2.56269 2.56406 2.57092 2.58303 2.59329 2.60421 2.61699 2.62275 2.62736 2.63952 2.65342 2.66039 2.66438 2.66747 2.67843 2.69209 2.69606 2.71285 2.71716 2.73278 2.73898 2.74348 2.75627 2.75848 2.76368 2.77085 2.77627 2.78548 2.79510 2.80426 2.81991 2.82277 2.83417 2.84545 2.85465 2.86769 2.88443 2.89278 2.90635 2.91343 2.92688 2.93447 2.94528 2.94899 2.97759 3.00197 3.00952 3.01908 3.05558 3.07195 3.08018 3.08803 3.09889 3.12670 3.12746 3.14576 3.16400 3.18701 3.19184 3.20472 3.22282 3.23281 3.25765 3.26965 3.31029 3.34184 3.35626 3.38699 3.44534 3.48559 3.50885 3.54447 3.55991 3.60331 3.66091 3.67478 3.68194 3.70094 3.77369 3.77486 3.79026 3.80379 3.80972 3.81581 3.83153 3.83815 3.84806 3.85952 3.86532 3.90628 3.94309 3.97761 3.99480 4.02564 4.07793 4.12499 4.14603 4.16289 4.24121 4.25422 4.27246 4.28955 4.33012 4.37428 4.46116 4.65497 4.80143 4.83988 5.07388 5.21013 5.41905 5.48350 5.70853 9.78314 23.56148 23.73877 23.78453 23.87238 23.90462 23.92893 23.93000 23.95306 23.95814 23.97961 23.98787 23.99150 23.99853 24.06470 24.09309 24.17427 25.83667 26.13102 26.58422 35.48024 35.52335 35.66647 49.99451 215.77447 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 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.371133 -0.199502 0.163053 -0.166140 -0.089060 0.445672 0.378204 -0.710399 -0.586922 -0.507490 -0.503567 -0.517017 -0.795950 0.947949 -0.135767 -0.598253 -0.602230 -0.077873 -0.683507 -0.426640 0.812218 0.142956 0.165912 0.204669 0.160009 0.129161 0.146441 0.179389 0.141883 0.130381 0.171884 0.131586 0.154550 0.154209 0.132401 0.183080 0.276800 0.153206 0.165226 0.120558 0.145754 0.147096 0.144935 -0.00000 -3.0444 -1.1819 1.7383 3.6996 -150.1411 -137.8152 -134.2577 0.3308 -8.2645 -0.3792 -9.4031 2.9228 6.4803 0.3308 -8.2645 -0.3792 -87.4340 -36.0759 5.8307 2.9681 2.3152 17.4236 -4.7108 14.5927 -23.0983 9.3913 -8580.9253 -2920.4039 -730.0507 45.5532 -37.6894 -33.5737 -101.0312 19.9080 7.0241 -1773.5038 -1508.6331 -565.8496 38.9646 -4.8979 -23.7356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-08-08T00:00:00.000 0 Electronic spectrum tebuconazoleCONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9320395 RMSD=6.492e-10 PG=C01 [X(C16H22Cl1N3O1)] 0 5.0985148301 2.6188876845 -1.5744175808 0 -2.451374438 -0.4480077812 1.8627772976 0 -1.2577820281 -2.5577712523 0.1309151441 0 -1.0060861679 -2.9679672624 1.4023199922 0 0.7084949423 -3.529167118 0.0416838462 0 -2.3800159716 -0.3392197573 0.4383710427 0 -3.652583142 0.4880302853 0.009371845 0 -1.060320477 0.3602566586 -0.0123508722 0 -2.4460724651 -1.7674434508 -0.1670800913 0 -4.943214116 -0.2973773766 0.3263541288 0 -3.6971627517 1.8040684973 0.8152869407 0 -3.6317993432 0.8219702961 -1.4957915826 0 0.1308104061 0.2255294186 0.9565088186 0 1.3853867543 0.8179752346 0.3602230128 0 -0.2200543944 -2.8979471663 -0.6592843055 0 2.3330249239 0.0033306996 -0.2681418531 0 1.6094718784 2.1985885935 0.3824291278 0 0.182298997 -3.5461196805 1.2940852104 0 3.4716312443 0.5451656626 -0.8620477488 0 2.7405635189 2.758843631 -0.2058856511 0 3.6628394101 1.9221120266 -0.8270086428 0 -1.2369767741 1.4264790384 -0.1560568755 0 -0.7668393064 -0.0208883115 -0.9959234679 0 -3.2992578629 -2.3046608204 0.2421307007 0 -2.5378134773 -1.7268703714 -1.2518056882 0 -5.0843671936 -1.1536537998 -0.3389559937 0 -5.8116736642 0.3531758869 0.1934029337 0 -4.9371540465 -0.6517645338 1.3584725509 0 -4.5790155515 2.3805117397 0.5221223197 0 -2.8225332911 2.4332122687 0.6354498342 0 -3.7545745246 1.6021566794 1.8848159229 0 -3.6274339733 -0.0744818335 -2.1225566088 0 -4.5327829982 1.3852418601 -1.7534450966 0 -2.773035436 1.4353369725 -1.7759426426 0 0.317421551 -0.8171395084 1.2112380123 0 -0.1240877198 0.7309216877 1.8908190081 0 -1.9301142109 -1.2125728982 2.1496417774 0 -0.1869719984 -2.673224377 -1.714200773 0 2.187636752 -1.0721577148 -0.287185633 0 0.8924390014 2.8494710498 0.8728482542 0 0.6771558116 -3.9917008187 2.1431461099 0 4.2036294209 -0.092719541 -1.3409995843 0 2.9093097882 3.827915761 -0.1800314869 Gaussian 16 8-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0985,2.6189,-1.5744;-2.4514,-.448,1.8628;-1.2578,-2.5578,.1309;-1.0061,-2.968,1.4023;.7085,-3.5292,.0417;-2.38,-.3392,.4384;-3.6526,.488,.0094;-1.0603,.3603,-.0124;-2.4461,-1.7674,-.1671;-4.9432,-.2974,.3264;-3.6972,1.8041,.8153;-3.6318,.822,-1.4958;.1308,.2255,.9565;1.3854,.818,.3602;-.2201,-2.8979,-.6593;2.333,.0033,-.2681;1.6095,2.1986,.3824;.1823,-3.5461,1.2941;3.4716,.5452,-.862;2.7406,2.7588,-.2059;3.6628,1.9221,-.827;-1.237,1.4265,-.1561;-.7668,-.0209,-.9959;-3.2993,-2.3047,.2421;-2.5378,-1.7269,-1.2518;-5.0844,-1.1537,-.339;-5.8117,.3532,.1934;-4.9372,-.6518,1.3585;-4.579,2.3805,.5221;-2.8225,2.4332,.6354;-3.7546,1.6022,1.8848;-3.6274,-.0745,-2.1226;-4.5328,1.3852,-1.7534;-2.773,1.4353,-1.7759;.3174,-.8171,1.2112;-.1241,.7309,1.8908;-1.9301,-1.2126,2.1496;-.187,-2.6732,-1.7142;2.1876,-1.0722,-.2872;.8924,2.8495,.8728;.6772,-3.9917,2.1431;4.2036,-.0927,-1.341;2.9093,3.8279,-.18; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/gas/CONF6/opt-b3 #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 tebuconazole CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1151 A 1025 A 1025 1477 1151 82 82 1840.4905034202 43 43 43 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 -0.0537172735 0.000000 8.844263 0.000000 8.373080 2.979112 0.000000 8.794320 2.941271 1.359442 0.000000 7.725454 4.774379 2.194953 2.259660 0.000000 8.290364 1.430336 2.505176 3.118845 4.457805 0.000000 9.144980 2.398787 3.876435 4.570358 5.929412 1.577279 0.000000 6.743346 2.470714 2.928208 3.616809 4.273084 1.560133 2.595501 0.000000 8.839757 2.421004 1.457893 2.444961 3.619192 1.552661 2.563974 2.543886 0.000000 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7.322906 7.856916 7.989182 6.368706 5.498186 4.804300 7.365727 7.362436 4.954091 2.476626 8.457309 4.288880 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9999,-.6124,.5054;-2.6133,-.2743,-1.4744;-1.9782,1.9278,.4289;-2.1095,2.5387,-.7784;-.505,3.5548,.446;-2.2672,-.5026,-.1055;-3.067,-1.7912,.3275;-.7286,-.6956,.0667;-2.7361,.7192,.7299;-4.5869,-1.5229,.297;-2.7738,-2.93,-.6728;-2.6731,-2.2545,1.7445;.1526,-.0155,-.9994;1.6178,-.1505,-.6594;-1.0129,2.5468,1.1375;2.3031,.8883,-.0209;2.3137,-1.3324,-.9342;-1.2067,3.5079,-.7163;3.6432,.7562,.3387;3.6526,-1.4837,-.5823;4.3055,-.4334,.0557;-.485,-1.7582,.0529;-.4286,-.3414,1.0584;-3.7812,.935,.5171;-2.6218,.529,1.7964;-4.91,-.8617,1.1059;-5.1291,-2.464,.4219;-4.8832,-1.0823,-.6564;-3.3277,-3.8254,-.3773;-1.7151,-3.1971,-.7023;-3.0802,-2.6495,-1.6805;-2.8835,-1.4971,2.5052;-3.2553,-3.1412,2.0096;-1.6176,-2.524,1.8177;-.0923,1.0414,-1.0994;-.0592,-.4746,-1.9677;-2.4568,.657,-1.6907;-.7232,2.2377,2.1299;1.788,1.8199,.1915;1.8049,-2.1485,-1.4376;-1.0558,4.1973,-1.5326;4.1685,1.5672,.827;4.1856,-2.3998,-.803; 0.4289873 0.1524403 0.1237785 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= 1025 RedAO= T EigKep= 1.22D-06 NBF= 1025 NBsUse= 1021 1.00D-06 EigRej= 8.50D-07 NBFU= 1021 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= 1132 1132 1132 1132 1132 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.93799026128 -1322.99347190957 -0.055481648295 -1322.99334355827 0.000128351299 -1322.99378321540 -0.000439657133 -1322.99380920881 -0.000025993400 -1322.99381502696 -0.000005818154 -1322.99381571989 -0.000000692927 -1322.99381576711 -0.000000047221 -1322.99381577659 -0.000000009482 -1322.99381577691 -0.000000000323 -1322.99381577713 -0.000000000220 -1322.99381577681 0.000000000322 -1322.99381578 12 1.317793996473e+03 -6.779965648908e+03 2.298741050511e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603350057 LenY= 6602024105 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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0.07119 0.07612 0.08239 0.08404 0.08626 0.09400 0.09498 0.09661 0.10200 0.10536 0.11193 0.11266 0.11574 0.11749 0.12059 0.12557 0.13034 0.13109 0.13255 0.13509 0.13922 0.14311 0.14438 0.14628 0.14786 0.15136 0.15745 0.15901 0.16002 0.16379 0.16690 0.16946 0.17086 0.17824 0.17912 0.18004 0.18523 0.18600 0.18934 0.19243 0.19362 0.19601 0.19880 0.19976 0.20158 0.20423 0.20658 0.21007 0.21441 0.21605 0.21776 0.21958 0.22311 0.22450 0.22722 0.23133 0.23438 0.23471 0.23639 0.23959 0.24355 0.24692 0.24723 0.25050 0.25389 0.25525 0.25660 0.26043 0.26378 0.26973 0.27190 0.27575 0.27795 0.28239 0.28415 0.28669 0.29268 0.29426 0.29888 0.30020 0.30194 0.30300 0.30748 0.31401 0.31884 0.31961 0.32508 0.32767 0.33067 0.33415 0.33796 0.34148 0.34405 0.34550 0.35645 0.36014 0.36282 0.36970 0.37052 0.37393 0.38104 0.38254 0.38637 0.39264 0.39583 0.40177 0.40350 0.40630 0.41065 0.41720 0.41848 0.42053 0.42264 0.42551 0.43021 0.43209 0.43809 0.44155 0.44226 0.44488 0.45191 0.45306 0.45744 0.45867 0.46743 0.47790 0.48221 0.48321 0.48700 0.48889 0.49448 0.49936 0.50455 0.50574 0.51183 0.51789 0.51846 0.52205 0.52905 0.53508 0.53858 0.54239 0.54481 0.54933 0.55340 0.55476 0.56025 0.56521 0.56882 0.57137 0.57407 0.57546 0.57927 0.58521 0.58844 0.58923 0.59031 0.59697 0.60022 0.60400 0.60534 0.60867 0.61093 0.61492 0.61985 0.62246 0.62748 0.62942 0.63572 0.63837 0.63995 0.64370 0.64798 0.65275 0.65375 0.65906 0.66493 0.66876 0.67340 0.67605 0.68020 0.68130 0.68702 0.69067 0.69681 0.70491 0.70789 0.71740 0.71782 0.72262 0.72586 0.72891 0.73419 0.73760 0.74259 0.74569 0.75125 0.75702 0.76237 0.76576 0.76977 0.77554 0.77907 0.78435 0.78696 0.79392 0.79694 0.80413 0.80820 0.81219 0.81494 0.82135 0.82678 0.83293 0.83578 0.84435 0.84666 0.85316 0.85851 0.86579 0.87301 0.87654 0.88040 0.88711 0.89578 0.89811 0.90605 0.91828 0.92502 0.93159 0.93484 0.94209 0.94609 0.96237 0.97010 0.97138 0.97711 0.97954 0.98468 0.98948 0.99878 0.99984 1.00901 1.02110 1.02220 1.02576 1.02854 1.03042 1.04652 1.04873 1.05156 1.05874 1.06432 1.06526 1.07077 1.07595 1.08158 1.08444 1.09177 1.09289 1.09951 1.10493 1.11135 1.11571 1.12099 1.12275 1.12896 1.13394 1.13732 1.14137 1.14928 1.15020 1.15358 1.15833 1.16224 1.16415 1.16982 1.17343 1.17701 1.18527 1.18872 1.19186 1.20118 1.20385 1.20756 1.20919 1.21627 1.22116 1.22430 1.22940 1.23663 1.23734 1.24342 1.24521 1.25071 1.25919 1.26658 1.27386 1.27723 1.28183 1.28932 1.28978 1.29510 1.29587 1.30415 1.30486 1.30887 1.31882 1.31928 1.32634 1.33086 1.33396 1.33950 1.34553 1.35236 1.35525 1.36359 1.37108 1.37788 1.37938 1.38450 1.38913 1.39594 1.39926 1.40381 1.40766 1.41524 1.41828 1.42509 1.42575 1.43312 1.43457 1.44192 1.44600 1.44839 1.45703 1.45856 1.46795 1.47359 1.47876 1.48190 1.49139 1.49484 1.49927 1.50508 1.51731 1.52048 1.52378 1.53103 1.53749 1.54307 1.54769 1.55783 1.56377 1.56742 1.57464 1.58319 1.58488 1.59217 1.60142 1.60769 1.61541 1.62597 1.63604 1.63927 1.64632 1.64917 1.65398 1.65617 1.66215 1.67495 1.68683 1.69166 1.69675 1.70514 1.72349 1.73183 1.73895 1.74099 1.74873 1.75852 1.76317 1.77343 1.77646 1.79076 1.80137 1.80645 1.81024 1.81894 1.82562 1.84617 1.85412 1.86299 1.86992 1.87681 1.87916 1.88877 1.89089 1.90387 1.90844 1.92315 1.93176 1.93814 1.94475 1.95020 1.95110 1.96753 1.97719 1.98824 1.99489 2.00787 2.01054 2.01829 2.02212 2.03030 2.04226 2.04754 2.05498 2.06923 2.07173 2.08096 2.08544 2.09234 2.10458 2.10769 2.12326 2.12951 2.13439 2.14250 2.14742 2.15409 2.16670 2.17279 2.18150 2.18553 2.19400 2.19902 2.21069 2.21357 2.21656 2.22821 2.24892 2.25291 2.26132 2.27625 2.27889 2.28930 2.29749 2.30379 2.32124 2.32887 2.35397 2.36775 2.37507 2.38592 2.39525 2.40666 2.41201 2.41353 2.42150 2.42988 2.44151 2.44479 2.45829 2.46666 2.49410 2.49746 2.50706 2.51629 2.53140 2.53638 2.55273 2.56479 2.56776 2.58935 2.60261 2.61284 2.62231 2.64752 2.66939 2.67605 2.67825 2.68204 2.72954 2.73384 2.74805 2.77182 2.78311 2.79466 2.80152 2.80502 2.81102 2.81961 2.83258 2.83413 2.84507 2.85060 2.85444 2.86435 2.87151 2.87304 2.88254 2.88341 2.90645 2.90990 2.91247 2.91803 2.92817 2.93376 2.93641 2.94095 2.94275 2.95855 2.96514 2.96812 2.97650 2.98141 2.99331 2.99658 3.00710 3.00972 3.01973 3.02619 3.03682 3.03864 3.05190 3.06496 3.07370 3.07878 3.08108 3.10228 3.11318 3.12199 3.13659 3.13924 3.14667 3.16290 3.16530 3.17357 3.17784 3.18986 3.19477 3.19730 3.20344 3.21124 3.21165 3.22644 3.23426 3.24348 3.25188 3.26026 3.26448 3.26626 3.27212 3.27783 3.28186 3.29171 3.29434 3.30468 3.31508 3.31805 3.32137 3.33101 3.33836 3.35151 3.35598 3.36182 3.37274 3.37779 3.38792 3.39062 3.39278 3.39990 3.40542 3.41263 3.41671 3.42833 3.44460 3.45355 3.46841 3.47070 3.48181 3.48858 3.50042 3.51219 3.52728 3.53716 3.54505 3.54966 3.55494 3.57295 3.57420 3.58527 3.59083 3.60039 3.61195 3.61701 3.62912 3.64076 3.64277 3.65101 3.66435 3.68107 3.69443 3.69700 3.70304 3.71993 3.73055 3.73665 3.74613 3.75803 3.78159 3.78988 3.79611 3.80900 3.82654 3.83021 3.83954 3.85467 3.85769 3.86913 3.87548 3.89860 3.90238 3.91206 3.91773 3.93007 3.94239 3.96222 3.96703 3.96788 3.98141 3.98528 3.99692 4.00504 4.01073 4.01735 4.03336 4.03740 4.05476 4.06083 4.06411 4.07613 4.09622 4.10969 4.12262 4.13210 4.14181 4.15522 4.15805 4.18311 4.19439 4.19699 4.21667 4.22533 4.23724 4.25739 4.26659 4.27453 4.28898 4.29522 4.31194 4.31302 4.33178 4.33285 4.34008 4.34760 4.35659 4.36095 4.37199 4.37746 4.38028 4.39523 4.40142 4.40342 4.40746 4.42248 4.42454 4.43061 4.43594 4.44791 4.45809 4.46553 4.47010 4.48497 4.49754 4.50531 4.50670 4.52083 4.52694 4.53099 4.54230 4.54887 4.55386 4.56045 4.57287 4.58727 4.59478 4.60423 4.61415 4.61801 4.64142 4.64338 4.65129 4.66113 4.68021 4.68260 4.68788 4.70156 4.71290 4.73880 4.74305 4.76266 4.77826 4.78754 4.79417 4.81173 4.82442 4.83016 4.85188 4.87022 4.88039 4.89233 4.89672 4.90707 4.91983 4.94979 4.96027 4.98216 4.98505 5.00059 5.00932 5.01809 5.03852 5.04714 5.07369 5.09989 5.15640 5.16351 5.17405 5.18915 5.20970 5.23365 5.24430 5.27463 5.27585 5.33061 5.36042 5.38443 5.42316 5.43654 5.44915 5.46853 5.47087 5.49590 5.51265 5.53727 5.57622 5.60555 5.62113 5.66988 5.71060 5.72501 5.74562 5.80315 5.82796 5.83307 5.83838 5.84686 5.85322 5.86755 5.86993 5.89182 5.89300 5.91762 5.94278 5.95080 5.96113 6.00093 6.03971 6.06675 6.10096 6.16729 6.18565 6.22877 6.42448 6.53909 6.58820 6.67238 7.08687 7.12022 7.14334 7.17840 7.18506 7.18937 7.20389 7.22533 7.23101 7.24704 7.27259 7.27443 7.28368 7.29950 7.31216 7.32559 7.33954 7.35201 7.35434 7.37100 7.37321 7.38497 7.38990 7.40772 7.40982 7.43008 7.43719 7.45776 7.48443 7.50744 7.54074 7.55122 7.55243 7.57914 7.59660 7.61400 7.62867 7.65391 7.69067 7.70014 7.70707 7.75257 7.76825 7.79304 7.82547 7.85317 7.86226 7.87048 7.88510 7.90413 7.94749 7.94961 7.95673 7.97189 7.98207 7.99858 8.00272 8.00843 8.02090 8.05999 8.08992 8.12166 8.14996 8.18804 8.26149 8.27993 8.30076 8.33323 8.33959 8.36296 8.39107 8.41904 8.46294 8.48326 8.63686 8.70762 8.73519 8.82078 8.88042 8.98911 9.37337 10.03420 10.17709 10.44772 10.48984 10.53947 10.55953 10.57421 10.66210 10.69782 10.77307 10.90922 10.97999 11.08706 11.27332 11.46900 12.28456 14.51968 14.57794 14.60431 14.91866 15.15221 23.99635 24.34348 24.40309 24.41001 24.43952 24.44745 24.46572 24.52902 24.55125 24.95495 24.96207 24.98337 25.14030 25.35834 25.40227 25.78270 26.04466 27.07921 28.10003 36.17474 36.20417 36.32571 50.34730 216.04194 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 43 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.282261 -0.773512 -0.035631 -0.718873 -0.817095 0.546073 -0.144138 -0.206790 0.170017 -0.381362 -0.485500 -0.434252 -0.346774 0.734868 0.235710 -0.458045 -0.268494 0.458964 -0.601676 -0.766899 0.923561 0.139083 0.134490 0.165934 0.147492 0.152256 0.146496 0.162011 0.147695 0.149317 0.165305 0.141524 0.145791 0.165718 0.208935 0.143743 0.291793 0.224392 0.205924 0.135241 0.187226 0.145748 0.145997 -0.00000 -3.0584 -1.1508 1.6645 3.6673 -149.7204 -137.5261 -133.8232 0.3987 -8.0798 -0.4024 -9.3638 2.8305 6.5334 0.3987 -8.0798 -0.4024 -87.7092 -34.2696 5.4473 2.6729 2.9807 16.1892 -4.6029 14.5117 -22.6195 8.9303 -8566.9830 -2913.4459 -728.8122 44.9272 -38.8324 -35.1635 -99.5070 20.5182 7.1951 -1771.6202 -1503.3098 -565.1272 38.1295 -4.0225 -23.5254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-08-08T00:00:00.000 0 Single Point tebuconazole CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9938158 RMSD=4.514e-09 Dipole=-1.3527834,-0.1218698,-0.4866777 Quadrupole=-3.9804994,1.43922,2.5412794,-1.9915216,7.1365878,2.7245475 PG=C01 [X(C16H22Cl1N3O1)] 0 5.0985148301 2.6188876845 -1.5744175808 0 -2.451374438 -0.4480077812 1.8627772976 0 -1.2577820281 -2.5577712523 0.1309151441 0 -1.0060861679 -2.9679672624 1.4023199922 0 0.7084949423 -3.529167118 0.0416838462 0 -2.3800159716 -0.3392197573 0.4383710427 0 -3.652583142 0.4880302853 0.009371845 0 -1.060320477 0.3602566586 -0.0123508722 0 -2.4460724651 -1.7674434508 -0.1670800913 0 -4.943214116 -0.2973773766 0.3263541288 0 -3.6971627517 1.8040684973 0.8152869407 0 -3.6317993432 0.8219702961 -1.4957915826 0 0.1308104061 0.2255294186 0.9565088186 0 1.3853867543 0.8179752346 0.3602230128 0 -0.2200543944 -2.8979471663 -0.6592843055 0 2.3330249239 0.0033306996 -0.2681418531 0 1.6094718784 2.1985885935 0.3824291278 0 0.182298997 -3.5461196805 1.2940852104 0 3.4716312443 0.5451656626 -0.8620477488 0 2.7405635189 2.758843631 -0.2058856511 0 3.6628394101 1.9221120266 -0.8270086428 0 -1.2369767741 1.4264790384 -0.1560568755 0 -0.7668393064 -0.0208883115 -0.9959234679 0 -3.2992578629 -2.3046608204 0.2421307007 0 -2.5378134773 -1.7268703714 -1.2518056882 0 -5.0843671936 -1.1536537998 -0.3389559937 0 -5.8116736642 0.3531758869 0.1934029337 0 -4.9371540465 -0.6517645338 1.3584725509 0 -4.5790155515 2.3805117397 0.5221223197 0 -2.8225332911 2.4332122687 0.6354498342 0 -3.7545745246 1.6021566794 1.8848159229 0 -3.6274339733 -0.0744818335 -2.1225566088 0 -4.5327829982 1.3852418601 -1.7534450966 0 -2.773035436 1.4353369725 -1.7759426426 0 0.317421551 -0.8171395084 1.2112380123 0 -0.1240877198 0.7309216877 1.8908190081 0 -1.9301142109 -1.2125728982 2.1496417774 0 -0.1869719984 -2.673224377 -1.714200773 0 2.187636752 -1.0721577148 -0.287185633 0 0.8924390014 2.8494710498 0.8728482542 0 0.6771558116 -3.9917008187 2.1431461099 0 4.2036294209 -0.092719541 -1.3409995843 0 2.9093097882 3.827915761 -0.1800314869