Gaussian 16 GINC-FUENTE ALCAMI Optimization Teflubenzuron CONF1 gas EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 95 95 580 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C14H6Cl2F4N2O2)] C1[X(C14H6Cl2F4N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 375.0616127999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3739,-2.6302,-.6377;4.7571,2.5861,.5028;1.5187,-2.1044,-.5077;5.7197,-.0934,-.0896;-4.0528,1.526,-1.6777;-4.2711,-1.743,1.6487;-2.0596,-1.2691,-.2914;-.2365,2.3075,.6917;.218,.1607,.0405;-1.9665,.9195,.3283;1.6109,.1809,.0214;-4.106,-.1109,-.0122;2.2554,-1.0216,-.2629;2.4026,1.3019,.2574;3.6318,-1.13,-.3005;3.7841,1.2018,.2147;-2.6155,-.2315,-.0154;-.5871,1.1983,.3717;4.4007,-.0033,-.0574;-4.7776,.7479,-.8709;-4.8837,-.9207,.8053;-6.1543,.818,-.9261;-6.2628,-.8752,.7921;-6.8887,-.0019,-.0837;1.9515,2.2547,.4777;-.2454,-.7167,-.1804;-2.521,1.7247,.578;-6.6356,1.4954,-1.6172;-6.8299,-1.513,1.4554;-7.9685,.0406,-.1095; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461302/Gau-1855935.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461302/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Teflubenzuron CONF1 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 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 20 21 22 22 23 23 24 15 16 13 19 20 21 17 18 11 18 26 17 18 27 13 14 17 20 21 15 16 25 19 19 22 23 24 28 24 29 30 1.7074 1.7163 1.3323 1.3225 1.3348 1.3277 1.209 1.2065 1.3931 1.3545 1.0165 1.3654 1.4079 1.0091 1.3936 1.3926 1.4954 1.3878 1.3888 1.3812 1.3858 1.0769 1.3855 1.3808 1.3796 1.3799 1.3861 1.0808 1.3861 1.0809 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 18 17 17 18 9 9 13 17 17 20 3 3 11 11 11 16 1 1 13 2 2 14 7 7 10 8 8 9 4 4 15 5 5 12 6 6 12 20 20 24 21 21 24 22 22 23 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 26 26 18 27 27 13 14 14 20 21 21 11 15 15 16 25 25 13 19 19 14 19 19 10 12 12 9 10 10 15 16 16 12 22 22 12 23 23 24 28 28 24 29 29 23 30 30 125.9113 117.7329 116.3178 129.8233 118.279 111.8845 116.9139 125.2926 117.793 122.0656 120.8223 117.0069 118.8817 118.8356 122.2827 120.2244 120.5828 119.1926 120.4939 120.5284 118.9776 120.1121 118.9397 120.9482 124.2214 121.867 113.9093 126.6153 118.3557 115.029 119.5947 120.6354 119.7699 118.1636 119.2113 122.6235 118.4693 119.1843 122.3277 118.3126 120.1194 121.5671 118.5597 119.9337 121.5065 121.1633 119.4392 119.3976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 26 26 11 11 26 26 18 18 27 27 17 17 27 27 9 9 14 14 9 9 13 13 20 20 21 21 17 17 21 21 17 17 20 20 3 3 11 11 11 11 25 25 1 1 13 13 2 2 14 14 5 5 12 12 6 6 12 12 20 20 28 28 21 21 29 29 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 14 13 14 8 10 8 10 7 12 7 12 8 9 8 9 3 15 3 15 16 25 16 25 7 10 7 10 5 22 5 22 6 23 6 23 1 19 1 19 2 19 2 19 4 16 4 16 4 15 4 15 24 28 24 28 24 29 24 29 23 30 23 30 22 30 22 30 175.8383 -4.4167 -1.8274 177.9176 0.679 -179.2908 178.374 -1.5958 3.8755 -176.6621 -177.568 1.8944 178.9653 -1.0622 0.3352 -179.6923 0.5406 -179.4944 -179.2241 0.7409 179.8587 0.0327 -0.3983 179.7756 -117.472 63.0515 58.6864 -120.7901 -2.972 176.5607 -179.2694 0.2633 4.3801 -177.207 -179.2737 -0.8608 -0.677 179.4655 179.3579 -0.4996 179.8695 -0.1697 -0.302 179.6588 0.1096 -179.9505 179.9671 -0.093 0.3235 -179.6157 -179.6377 0.423 179.761 0.0973 0.2331 -179.4307 179.3357 -0.7084 0.9338 -179.1103 -0.1663 179.7974 179.4923 -0.544 -0.3976 179.6386 179.6472 -0.3166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 604 A 580 A 946 604 2258.3373467869 30 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= 580 RedAO= T EigKep= 1.40D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.01D-07 NBFU= 578 Berny optimization. local minimum Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00372 0.01582 0.01809 0.01833 0.01985 0.02023 0.02062 0.02190 0.02229 0.02255 0.02257 0.02274 0.02274 0.02278 0.02299 0.02300 0.02307 0.02310 0.02311 0.02313 0.02321 0.02322 0.02338 0.02552 0.04410 0.05301 0.15628 0.15861 0.15998 0.16001 0.16022 0.16112 0.20676 0.22267 0.23197 0.23288 0.23344 0.23560 0.24540 0.24739 0.24988 0.24997 0.25000 0.25000 0.25009 0.25024 0.25081 0.25229 0.26106 0.28667 0.30003 0.33284 0.34618 0.35878 0.35887 0.35903 0.36128 0.40161 0.41410 0.43020 0.43834 0.44574 0.44793 0.44971 0.46319 0.46453 0.47370 0.47912 0.48183 0.48424 0.48704 0.48965 0.49924 0.51010 0.52282 0.55486 0.57962 0.59395 0.60902 0.67697 0.73349 1.00170 1.03021 -1.38717518e-08 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 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 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 3.27593 3.29684 2.54497 2.52739 2.56022 2.53365 2.30381 2.29548 2.64870 2.57785 1.92922 2.60470 2.68643 1.91002 2.64599 2.64172 2.83710 2.64060 2.64737 2.62363 2.62919 2.03706 2.63720 2.62699 2.61431 2.61783 2.63155 2.04432 2.63126 2.04455 2.04657 2.20445 2.05663 2.02209 2.26204 2.07525 1.94304 2.03492 2.18566 2.06260 2.15918 2.10083 2.02171 2.06314 2.08575 2.13429 2.09477 2.09301 2.09540 2.10609 2.10696 2.07014 2.09033 2.08262 2.11024 2.15253 2.11793 2.01261 2.21225 2.06899 2.00193 2.08307 2.10578 2.09433 2.06642 2.06143 2.15528 2.07755 2.06339 2.14183 2.06530 2.08301 2.13487 2.07544 2.07699 2.13075 2.10668 2.08797 2.08853 -3.13534 0.00674 0.00014 -3.14097 -0.00283 -3.13778 -3.13841 0.00982 0.04866 -3.10908 3.10136 -0.05638 3.09930 -0.04835 0.04124 -3.10641 0.00064 -3.14055 -3.14139 0.00060 3.14067 -0.00125 -0.00043 3.14083 -2.34806 0.80933 0.73304 -2.39275 -0.05989 3.07021 3.13968 -0.01340 0.08842 -3.08477 -3.10907 0.00092 0.00023 3.14138 3.14142 -0.00062 3.14158 0.00031 0.00032 -3.14096 -0.00014 -3.14157 -3.14129 0.00047 0.00016 3.14159 3.14143 -0.00032 -3.13970 0.00488 0.01335 -3.12526 3.12118 -0.01891 0.01094 -3.12914 -0.00054 3.13783 3.13798 -0.00684 -0.01109 3.13372 3.12894 -0.00943 -0.00002 -0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00008 -0.00004 -0.00005 -0.00007 0.00013 -0.00010 0.00011 0.00004 0.00003 0.00010 0.00009 0.00016 -0.00003 0.00011 -0.00008 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00004 0.00005 0.00005 0.00006 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00003 -0.00006 0.00001 0.00005 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00002 0.00012 -0.00006 0.00007 -0.00010 -0.00013 -0.00022 -0.00025 0.00006 -0.00006 0.00018 0.00006 0.00003 0.00004 0.00003 0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00004 -0.00004 -0.00001 -0.00007 -0.00008 -0.00002 -0.00002 0.00006 0.00008 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 -0.00004 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00009 -0.00001 -0.00002 -0.00009 0.00025 -0.00016 0.00018 -0.00006 -0.00009 -0.00012 -0.00016 0.00023 -0.00008 0.00029 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00009 0.00001 0.00005 -0.00005 -0.00006 -0.00001 -0.00001 0.00005 0.00006 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 3.27587 3.29682 2.54495 2.52734 2.56023 2.53369 2.30380 2.29546 2.64869 2.57785 1.92921 2.60468 2.68644 1.91003 2.64599 2.64173 2.83713 2.64060 2.64736 2.62365 2.62919 2.03706 2.63722 2.62700 2.61431 2.61782 2.63155 2.04432 2.63127 2.04455 2.04657 2.20445 2.05662 2.02210 2.26203 2.07526 1.94303 2.03493 2.18567 2.06258 2.15919 2.10085 2.02169 2.06314 2.08574 2.13431 2.09478 2.09303 2.09537 2.10609 2.10696 2.07014 2.09032 2.08262 2.11025 2.15255 2.11791 2.01261 2.21225 2.06900 2.00192 2.08308 2.10579 2.09432 2.06641 2.06143 2.15529 2.07753 2.06338 2.14186 2.06530 2.08303 2.13486 2.07543 2.07701 2.13075 2.10668 2.08797 2.08853 -3.13542 0.00665 0.00013 -3.14099 -0.00292 -3.13753 -3.13857 0.01000 0.04860 -3.10917 3.10123 -0.05654 3.09952 -0.04844 0.04152 -3.10643 0.00066 -3.14053 -3.14137 0.00063 3.14066 -0.00126 -0.00045 3.14081 -2.34800 0.80942 0.73306 -2.39271 -0.05995 3.07016 3.13967 -0.01341 0.08847 -3.08472 -3.10906 0.00094 0.00021 3.14137 3.14139 -0.00063 3.14157 0.00031 0.00031 -3.14095 -0.00014 -3.14157 -3.14129 0.00046 0.00018 -3.14158 3.14145 -0.00031 -3.13969 0.00487 0.01336 -3.12526 3.12118 -0.01890 0.01094 -3.12914 -0.00054 3.13783 3.13799 -0.00683 -0.01110 3.13372 3.12894 -0.00943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.000986 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.137943e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 20 21 22 22 23 23 24 15 16 13 19 20 21 17 18 11 18 26 17 18 27 13 14 17 20 21 15 16 25 19 19 22 23 24 28 24 29 30 1.7335 1.7446 1.3467 1.3374 1.3548 1.3407 1.2191 1.2147 1.4016 1.3641 1.0209 1.3784 1.4216 1.0107 1.4002 1.3979 1.5013 1.3973 1.4009 1.3884 1.3913 1.078 1.3955 1.3901 1.3834 1.3853 1.3926 1.0818 1.3924 1.0819 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 18 17 17 18 9 9 13 17 17 20 3 3 11 11 11 16 1 1 13 2 2 14 7 7 10 8 8 9 4 4 15 5 5 12 6 6 12 20 20 24 21 21 24 22 22 23 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 26 26 18 27 27 13 14 14 20 21 21 11 15 15 16 25 25 13 19 19 14 19 19 10 12 12 9 10 10 15 16 16 12 22 22 12 23 23 24 28 28 24 29 29 23 30 30 126.3054 117.8365 115.8573 129.6052 118.903 111.3278 116.5926 125.2291 118.1783 123.7121 120.369 115.8354 118.2093 119.5047 122.286 120.0215 119.9208 120.0576 120.67 120.7197 118.6104 119.767 119.3254 120.9076 123.3308 121.3486 115.314 126.7525 118.5442 114.7023 119.3513 120.6525 119.9963 118.3972 118.1111 123.4886 119.0347 118.2235 122.7179 118.3329 119.348 122.3189 118.9138 119.0029 122.0832 120.7041 119.6317 119.6639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 26 26 11 11 26 26 18 18 27 27 17 17 27 27 9 9 14 14 9 9 13 13 20 20 21 21 17 17 21 21 17 17 20 20 3 3 11 11 11 11 25 25 1 1 13 13 2 2 14 14 5 5 12 12 6 6 12 12 20 20 28 28 21 21 29 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 14 13 14 8 10 8 10 7 12 7 12 8 9 8 9 3 15 3 15 16 25 16 25 7 10 7 10 5 22 5 22 6 23 6 23 1 19 1 19 2 19 2 19 4 16 4 16 4 15 4 15 24 28 24 28 24 29 24 29 23 30 23 30 22 30 22 -179.6415 0.386 0.0079 -179.9645 -0.1621 -179.7817 -179.8177 0.5627 2.7882 -178.1369 177.6947 -3.2304 177.5766 -2.7704 2.3627 -177.9843 0.0369 -179.9401 -179.9886 0.0344 179.9472 -0.0714 -0.0249 179.9565 -134.5341 46.371 42.0002 -137.0947 -3.4317 175.9103 179.8903 -0.7677 5.0662 -176.7445 -178.1366 0.0528 0.0133 179.988 179.99 -0.0353 179.9995 0.0178 0.0181 -179.9636 -0.0079 -179.9987 -179.9825 0.0267 0.009 -180.0004 179.9908 -0.0186 -179.8913 0.2794 0.7649 -179.0644 178.8304 -1.0833 0.6271 -179.2866 -0.0311 179.7843 179.7929 -0.3917 -0.6356 179.549 179.2752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0312526745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3739,-2.6302,-.6377;4.7571,2.5861,.5028;1.5186,-2.1044,-.5077;5.7197,-.0934,-.0896;-4.0528,1.526,-1.6777;-4.2711,-1.743,1.6487;-2.0596,-1.2691,-.2914;-.2365,2.3075,.6917;.218,.1607,.0405;-1.9664,.9195,.3283;1.6109,.1809,.0213;-4.106,-.111,-.0122;2.2554,-1.0216,-.2629;2.4026,1.3019,.2574;3.6318,-1.13,-.3005;3.7841,1.2018,.2147;-2.6155,-.2315,-.0154;-.5871,1.1983,.3717;4.4007,-.0033,-.0574;-4.7776,.7479,-.8709;-4.8837,-.9207,.8053;-6.1543,.818,-.9261;-6.2628,-.8752,.7921;-6.8886,-.0019,-.0837;1.9515,2.2547,.4777;-.2454,-.7167,-.1804;-2.521,1.7247,.578;-6.6356,1.4954,-1.6172;-6.8299,-1.513,1.4554;-7.9685,.0406,-.1095; 0.000000 5.353259 0.000000 2.906185 5.788710 0.000000 2.923570 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10.561671 11.700192 11.919185 5.398380 7.581279 12.442327 3.367734 3.374723 2.145556 2.145758 1.082996 10.304864 7.788039 5.857943 2.506540 2.503189 0.000000 C14H6Cl2F4N2O2 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 0 375.0616127999998 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 580 580 580 580 580 MxSgAt= 30 MxSgA2= 30. 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= 580 RedAO= T EigKep= 1.49D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.27D-07 NBFU= 578 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= 580 579 579 579 580 MxSgAt= 30 MxSgA2= 30. 1 -2.76877559e+00 -2.80189145e-01 -1.72043018e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.006317651 -0.012748171 -0.003045031 0.007539583 0.012423460 0.002674438 -0.008994895 -0.009039717 -0.001577470 0.013191171 -0.001337526 -0.000460107 0.006861950 0.008258295 -0.008343178 0.006017818 -0.008649366 0.008921555 0.007311036 -0.012941203 -0.003925817 0.004693352 0.014626646 0.004120408 0.000026252 -0.004940304 -0.001545862 -0.003417827 0.003530480 0.001375413 0.002338710 0.001181084 0.000085109 0.002015928 -0.000754631 -0.000748501 0.002312837 0.004041804 0.000796679 -0.001624878 0.004825860 0.001160728 -0.001526519 0.002240329 0.000445932 -0.004491415 -0.002473046 -0.000380779 -0.007798163 0.003891214 0.001919080 -0.001124592 -0.002733147 -0.000763636 -0.004946999 0.000584761 0.000110408 -0.005052332 -0.003188707 0.004417611 -0.004367431 0.003597813 -0.003649173 -0.003000425 0.003146762 -0.003399699 -0.003252170 -0.002933821 0.002834714 -0.005447269 0.000255517 -0.000138017 -0.001351125 -0.000183631 0.000085094 -0.001576087 -0.002458977 -0.000542588 -0.000483556 0.001705061 -0.000291021 0.000746232 0.000895758 -0.000940936 0.000615920 -0.000925636 0.000914756 -0.001532756 0.000103039 -0.000110106 0.014626646 0.004838282 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2117.25958815405 -2117.25959469951 -0.000006545467 -2117.25959470774 -0.000000008225 -2117.25959475710 -0.000000049359 -2117.25959476320 -0.000000006102 -2117.25959476432 -0.000000001119 -2117.25959476423 0.000000000091 -2117.25959476444 -0.000000000213 -2117.25959476418 0.000000000260 -2117.25959476446 -0.000000000282 -2117.25959476 10 2.110946314440e+03 -9.484345548410e+03 3.013087424703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 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) PT30626.900S 2024-08-22T19:27:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.347031 0.357005 -0.154558 -0.121045 -0.140111 -0.133978 -0.280792 -0.336821 -0.354339 -0.200038 -0.396088 1.837030 -1.000152 0.096836 1.320826 1.187495 -0.341360 0.479536 -1.856135 -1.162218 -0.785798 0.307848 0.310272 -0.318467 0.206073 0.359175 0.335354 0.143862 0.144113 0.149445 -0.00000 -101.57963 -101.57049 -24.73414 -24.72455 -24.72314 -24.71776 -19.14618 -19.12627 -14.39336 -14.38286 -10.34444 -10.33721 -10.31263 -10.31023 -10.29748 -10.29708 -10.27169 -10.26431 -10.26415 -10.24209 -10.23176 -10.22201 -10.22010 -10.21121 -9.49388 -9.48489 -7.25912 -7.24990 -7.24851 -7.24790 -7.23958 -7.23910 -1.27450 -1.26679 -1.26599 -1.26109 -1.10957 -1.08693 -0.98502 -0.96468 -0.92960 -0.91687 -0.89891 -0.85199 -0.82156 -0.79871 -0.78289 -0.76431 -0.72054 -0.68873 -0.67332 -0.66211 -0.65337 -0.61837 -0.60883 -0.60384 -0.59206 -0.57549 -0.56679 -0.55327 -0.54330 -0.53368 -0.52070 -0.51919 -0.51648 -0.50994 -0.50286 -0.49817 -0.49159 -0.48404 -0.48044 -0.47798 -0.46994 -0.46405 -0.44653 -0.44614 -0.43360 -0.42140 -0.41979 -0.41246 -0.41090 -0.40686 -0.39848 -0.38335 -0.37092 -0.34120 -0.33180 -0.32698 -0.32143 -0.31578 -0.30815 -0.30292 -0.29162 -0.26952 -0.25144 -0.08877 -0.05018 -0.04984 -0.04289 -0.03237 -0.01802 -0.01510 -0.01084 0.00755 0.01283 0.01341 0.02325 0.02753 0.02915 0.03487 0.03735 0.03947 0.04556 0.05231 0.05502 0.05754 0.06030 0.06312 0.06977 0.07748 0.07867 0.08058 0.08688 0.08915 0.09173 0.09478 0.09788 0.10165 0.10371 0.10728 0.11037 0.11390 0.11539 0.11911 0.12651 0.13141 0.13244 0.13338 0.14014 0.14075 0.14366 0.15117 0.15246 0.15404 0.15867 0.16170 0.16547 0.16676 0.16900 0.17163 0.17361 0.17464 0.17727 0.18337 0.18577 0.18834 0.19298 0.19315 0.19742 0.20235 0.20367 0.20723 0.21013 0.21278 0.21975 0.22310 0.22550 0.23048 0.23324 0.23665 0.23788 0.24019 0.24631 0.25047 0.25387 0.25589 0.25774 0.25842 0.26720 0.27088 0.27465 0.27640 0.28237 0.28871 0.29425 0.29816 0.30533 0.31025 0.31479 0.31681 0.32105 0.32276 0.33111 0.33701 0.33875 0.34337 0.34409 0.34958 0.35217 0.35341 0.35382 0.35864 0.36480 0.36852 0.37374 0.37541 0.37777 0.38131 0.38788 0.39413 0.40507 0.40974 0.41279 0.41586 0.42449 0.43013 0.43384 0.44549 0.45166 0.45407 0.46105 0.46609 0.46665 0.47406 0.47798 0.48753 0.49526 0.50296 0.50712 0.50894 0.51309 0.51871 0.52051 0.53108 0.53538 0.54205 0.54979 0.56926 0.57171 0.57630 0.58236 0.58776 0.59090 0.59696 0.60043 0.60839 0.61183 0.62026 0.62317 0.62944 0.64877 0.65174 0.65764 0.65944 0.67412 0.67940 0.68369 0.68460 0.68781 0.69419 0.70472 0.71079 0.71957 0.72880 0.73536 0.74219 0.74890 0.77885 0.78939 0.80150 0.80558 0.81074 0.81887 0.83083 0.83248 0.83378 0.83871 0.84176 0.84605 0.84866 0.85054 0.85366 0.86046 0.87153 0.88210 0.89006 0.89657 0.90086 0.90578 0.91591 0.92198 0.94245 0.94485 0.95307 0.95581 0.95742 0.97134 0.98581 0.99384 0.99705 1.00347 1.00899 1.01817 1.01881 1.02132 1.03819 1.05677 1.06019 1.07339 1.08707 1.11314 1.12342 1.13409 1.14920 1.15828 1.16358 1.16556 1.17021 1.17964 1.18630 1.19877 1.21321 1.21990 1.22533 1.23293 1.23722 1.24748 1.25687 1.26735 1.27845 1.28346 1.28932 1.30911 1.31918 1.35807 1.37998 1.39343 1.41095 1.41878 1.42351 1.42650 1.43048 1.43521 1.44585 1.45693 1.45874 1.47224 1.47858 1.48974 1.50425 1.51593 1.52590 1.52882 1.53706 1.54228 1.54696 1.55395 1.55729 1.56594 1.57092 1.59770 1.61562 1.61833 1.62428 1.63091 1.64360 1.64740 1.65281 1.67887 1.70691 1.71887 1.72385 1.74175 1.74534 1.75810 1.76512 1.79563 1.80496 1.81966 1.83775 1.84214 1.84701 1.85809 1.86246 1.86925 1.87085 1.87628 1.89962 1.91562 1.93056 1.93198 1.94478 1.96626 1.96773 1.99384 2.00380 2.01475 2.01735 2.04260 2.05249 2.06043 2.08803 2.12153 2.12991 2.13926 2.14776 2.18845 2.19805 2.22095 2.23083 2.25575 2.26091 2.26807 2.27034 2.27770 2.28348 2.29131 2.29643 2.31421 2.34094 2.35427 2.38845 2.40398 2.41689 2.42120 2.43344 2.44770 2.46445 2.50537 2.55514 2.57449 2.59954 2.60180 2.62068 2.63960 2.65534 2.66196 2.68147 2.68867 2.69235 2.71202 2.72012 2.72479 2.72740 2.73999 2.74337 2.75411 2.75790 2.77819 2.79496 2.81668 2.84137 2.84766 2.85920 2.87771 2.89422 2.91282 2.91801 2.92993 2.93778 2.96573 3.01694 3.04491 3.04599 3.06312 3.08765 3.10979 3.13019 3.13189 3.14301 3.15443 3.17905 3.20472 3.23969 3.26160 3.30532 3.31376 3.32886 3.34631 3.36030 3.36315 3.38630 3.45359 3.49809 3.53139 3.56135 3.59028 3.59793 3.63990 3.66752 3.69615 3.75633 3.75764 3.76351 3.76485 3.76732 3.77790 3.81563 3.83851 3.84721 3.86294 3.87745 3.89117 3.94021 3.95561 3.96034 3.97049 3.97421 3.98250 3.99800 4.00708 4.06982 4.07846 4.08990 4.09250 4.10865 4.11813 4.26792 4.66891 4.78790 4.79649 4.82642 4.83944 4.85606 4.86388 4.87977 4.96022 5.04769 5.06495 5.17129 5.26959 5.33080 5.75226 5.83788 6.29300 6.30612 6.32196 6.32354 6.44048 6.45030 6.45848 6.47368 6.69866 6.70339 6.76455 6.77965 9.77212 9.79150 23.39975 23.48743 23.81728 23.82294 23.82420 23.84165 23.88255 23.91887 23.96783 23.99280 24.00644 24.04192 24.09690 24.14217 25.81636 25.83761 26.11290 26.21778 26.61375 26.73262 35.57454 35.63943 49.99918 50.02651 66.76808 66.78173 66.78397 66.78701 215.76410 215.78661 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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.369728 0.376930 -0.159631 -0.129154 -0.156015 -0.132736 -0.293195 -0.335746 -0.362901 -0.222526 -0.487511 2.181420 -1.051267 0.106841 1.355973 1.167047 -0.286077 0.483248 -1.778436 -1.256089 -1.070841 0.327048 0.339964 -0.341979 0.208327 0.370434 0.330425 0.146560 0.147278 0.152880 -0.00000 -2.96530588e+00 -2.21391621e-01 -3.39652156e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5371 -0.5627 -0.0863 7.5585 -116.9115 -158.6856 -148.5729 4.8324 0.4101 -1.4169 24.4785 -17.2956 -7.1829 4.8324 0.4101 -1.4169 -413.8811 24.6282 2.8062 7.3823 0.1263 2.6013 12.1277 5.9830 1.8459 6.8011 -12745.4869 -2340.3426 -381.1548 17.2462 -21.3353 46.5065 -16.0151 8.8386 -19.2088 -2747.8684 -2532.9773 -456.6493 -80.7554 7.5934 14.4378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2117.2595948 3.286E-9 1.175E-5 18.2148095,-12.9186277,-5.2961818,-3.5292697,-0.2450911,-0.8799194 C01 [X(C14H6Cl2F4N2O2)] -2.96577 0.2154004 0.031903 -0.000008536 0.000018192 0.000002309 -0.000003249 -0.000002893 -0.000000945 0.000008635 0.000009101 0.000000586 -0.000031334 0.000002515 0.000000844 0.000004244 0.000002867 -0.000000847 0.000012387 -0.000015807 0.000012751 -0.000003445 0.000006056 -0.000000763 0.000003200 -0.000005798 0.000017761 0.000004233 -0.000009348 0.000007594 -0.000014523 -0.000014770 0.000016343 -0.000015291 -0.000000863 0.000004199 -0.000003612 -0.000002848 0.000005225 -0.000017774 -0.000006066 -0.000001960 -0.000008182 -0.000004589 -0.000000088 0.000015314 -0.000037536 -0.000006425 0.000001663 0.000018455 0.000002980 0.000024241 -0.000000375 0.000000354 0.000002192 0.000021347 -0.000040556 0.000045470 -0.000000195 -0.000001287 -0.000005658 -0.000002412 0.000002648 -0.000016034 0.000020754 -0.000016301 0.000002036 0.000000779 -0.000002847 0.000008337 -0.000010633 0.000006664 -0.000009176 0.000005567 -0.000002327 0.000002599 0.000002833 0.000000144 0.000004305 0.000000785 -0.000000914 0.000000370 0.000004673 -0.000004904 -0.000001309 0.000000094 0.000000762 -0.000000574 0.000000638 -0.000000813 -0.000000527 -0.000000524 -0.000000189 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3508,-2.7552,-.4042;4.8461,2.5947,.3485;1.4662,-2.1336,-.2865;5.7587,-.1813,-.0542;-4.1584,1.8451,-1.3572;-4.2477,-1.9944,1.393;-2.0427,-1.2346,-.1588;-.2024,2.4471,.3696;.2332,.2037,.0587;-1.9603,1.0233,.1988;1.6347,.1946,.042;-4.117,-.0876,.0036;2.2513,-1.0491,-.1409;2.4502,1.32,.1928;3.6316,-1.1946,-.1755;3.8346,1.1858,.1596;-2.618,-.1712,-.0024;-.5657,1.2983,.2156;4.4273,-.0583,-.0229;-4.8424,.883,-.6923;-4.8776,-1.0546,.6736;-6.2244,.9076,-.7503;-6.2628,-1.0621,.6558;-6.9321,-.0778,-.0666;2.0051,2.2915,.3345;-.2508,-.6871,-.0619;-2.5033,1.8713,.2858;-6.7174,1.6824,-1.322;-6.7903,-1.8311,1.2043;-8.0148,-.0765,-.0949; Gaussian 16 GINC-FUENTE ALCAMI Optimization Teflubenzuron CONF1 gas EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3508,-2.7552,-.4042;4.8461,2.5947,.3485;1.4662,-2.1336,-.2865;5.7587,-.1813,-.0542;-4.1584,1.8451,-1.3572;-4.2477,-1.9944,1.393;-2.0427,-1.2346,-.1588;-.2024,2.4471,.3696;.2332,.2037,.0587;-1.9603,1.0233,.1988;1.6347,.1946,.042;-4.117,-.0876,.0036;2.2513,-1.0491,-.1409;2.4502,1.32,.1928;3.6316,-1.1946,-.1755;3.8346,1.1858,.1596;-2.618,-.1712,-.0024;-.5657,1.2983,.2156;4.4273,-.0583,-.0229;-4.8424,.883,-.6923;-4.8776,-1.0546,.6736;-6.2244,.9076,-.7503;-6.2628,-1.0621,.6558;-6.9321,-.0778,-.0666;2.0051,2.2915,.3345;-.2508,-.6871,-.0619;-2.5033,1.8713,.2858;-6.7174,1.6824,-1.322;-6.7903,-1.8311,1.2043;-8.0148,-.0765,-.0949; Optimization Teflubenzuron CONF1 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 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 20 21 22 22 23 23 24 15 16 13 19 20 21 17 18 11 18 26 17 18 27 13 14 17 20 21 15 16 25 19 19 22 23 24 28 24 29 30 1.7335 1.7446 1.3467 1.3374 1.3548 1.3407 1.2191 1.2147 1.4016 1.3641 1.0209 1.3784 1.4216 1.0107 1.4002 1.3979 1.5013 1.3973 1.4009 1.3884 1.3913 1.078 1.3955 1.3901 1.3834 1.3853 1.3926 1.0818 1.3924 1.0819 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 18 17 17 18 9 9 13 17 17 20 3 3 11 11 11 16 1 1 13 2 2 14 7 7 10 8 8 9 4 4 15 5 5 12 6 6 12 20 20 24 21 21 24 22 22 23 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 26 26 18 27 27 13 14 14 20 21 21 11 15 15 16 25 25 13 19 19 14 19 19 10 12 12 9 10 10 15 16 16 12 22 22 12 23 23 24 28 28 24 29 29 23 30 30 126.3054 117.8365 115.8573 129.6052 118.903 111.3278 116.5926 125.2291 118.1783 123.7121 120.369 115.8354 118.2093 119.5047 122.286 120.0215 119.9208 120.0576 120.67 120.7197 118.6104 119.767 119.3254 120.9076 123.3308 121.3486 115.314 126.7525 118.5442 114.7023 119.3513 120.6525 119.9963 118.3972 118.1111 123.4886 119.0347 118.2235 122.7179 118.3329 119.348 122.3189 118.9138 119.0029 122.0832 120.7041 119.6317 119.6639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 26 26 11 11 26 26 18 18 27 27 17 17 27 27 9 9 14 14 9 9 13 13 20 20 21 21 17 17 21 21 17 17 20 20 3 3 11 11 11 11 25 25 1 1 13 13 2 2 14 14 5 5 12 12 6 6 12 12 20 20 28 28 21 21 29 29 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 14 13 14 8 10 8 10 7 12 7 12 8 9 8 9 3 15 3 15 16 25 16 25 7 10 7 10 5 22 5 22 6 23 6 23 1 19 1 19 2 19 2 19 4 16 4 16 4 15 4 15 24 28 24 28 24 29 24 29 23 30 23 30 22 30 22 30 -179.6415 0.386 0.0079 -179.9645 -0.1621 -179.7817 -179.8177 0.5627 2.7882 -178.1369 177.6947 -3.2304 177.5766 -2.7704 2.3627 -177.9843 0.0369 -179.9401 -179.9886 0.0344 179.9472 -0.0714 -0.0249 179.9565 -134.5341 46.371 42.0002 -137.0947 -3.4317 175.9103 179.8903 -0.7677 5.0662 -176.7445 -178.1366 0.0528 0.0133 179.988 179.99 -0.0353 179.9995 0.0178 0.0181 -179.9636 -0.0079 -179.9987 -179.9825 0.0267 0.009 179.9996 179.9908 -0.0186 -179.8913 0.2794 0.7649 -179.0644 178.8304 -1.0833 0.6271 -179.2866 -0.0311 179.7843 179.7929 -0.3917 -0.6356 179.549 179.2752 -0.5401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00306 0.00417 0.00488 0.00744 0.01046 0.01220 0.01269 0.01724 0.01747 0.01815 0.01865 0.01952 0.02062 0.02182 0.02246 0.02254 0.02324 0.02588 0.02848 0.02866 0.02963 0.03121 0.03345 0.03444 0.03526 0.05380 0.05580 0.10575 0.11010 0.11505 0.12098 0.12341 0.13710 0.16131 0.16393 0.17480 0.17874 0.18553 0.18616 0.18792 0.19050 0.19840 0.19974 0.20427 0.20736 0.20924 0.21596 0.23710 0.24002 0.24747 0.25752 0.26292 0.27357 0.30218 0.31185 0.33843 0.34504 0.35859 0.35971 0.36250 0.36352 0.36796 0.37310 0.38598 0.39527 0.40281 0.41026 0.41464 0.43090 0.44692 0.45277 0.46004 0.46578 0.46744 0.47210 0.47488 0.48410 0.49244 0.51659 0.52036 0.57650 0.68431 0.81939 0.82540 Angle between quadratic step and forces= 62.61 degrees. 1 2 0.00034648 0.00000008 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.27593 3.29684 2.54497 2.52739 2.56022 2.53365 2.30381 2.29548 2.64870 2.57785 1.92922 2.60470 2.68643 1.91002 2.64599 2.64172 2.83710 2.64060 2.64737 2.62363 2.62919 2.03706 2.63720 2.62699 2.61431 2.61783 2.63155 2.04432 2.63126 2.04455 2.04657 2.20445 2.05663 2.02209 2.26204 2.07525 1.94304 2.03492 2.18566 2.06260 2.15918 2.10083 2.02171 2.06314 2.08575 2.13429 2.09477 2.09301 2.09540 2.10609 2.10696 2.07014 2.09033 2.08262 2.11024 2.15253 2.11793 2.01261 2.21225 2.06899 2.00193 2.08307 2.10578 2.09433 2.06642 2.06143 2.15528 2.07755 2.06339 2.14183 2.06530 2.08301 2.13487 2.07544 2.07699 2.13075 2.10668 2.08797 2.08853 -3.13534 0.00674 0.00014 -3.14097 -0.00283 -3.13778 -3.13841 0.00982 0.04866 -3.10908 3.10136 -0.05638 3.09930 -0.04835 0.04124 -3.10641 0.00064 -3.14055 -3.14139 0.00060 3.14067 -0.00125 -0.00043 3.14083 -2.34806 0.80933 0.73304 -2.39275 -0.05989 3.07021 3.13968 -0.01340 0.08842 -3.08477 -3.10907 0.00092 0.00023 3.14138 3.14142 -0.00062 3.14158 0.00031 0.00032 -3.14096 -0.00014 -3.14157 -3.14129 0.00047 0.00016 3.14159 3.14143 -0.00032 -3.13970 0.00488 0.01335 -3.12526 3.12118 -0.01891 0.01094 -3.12914 -0.00054 3.13783 3.13798 -0.00684 -0.01109 3.13372 3.12894 -0.00943 -0.00002 -0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00002 -0.00003 -0.00008 0.00002 0.00007 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00005 -0.00000 -0.00001 0.00004 0.00001 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00013 -0.00015 0.00003 0.00001 0.00006 0.00037 -0.00010 0.00022 -0.00012 -0.00013 -0.00029 -0.00031 0.00025 -0.00005 0.00041 0.00012 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00002 -0.00003 0.00009 0.00011 0.00003 0.00005 -0.00008 -0.00009 -0.00003 -0.00003 0.00008 0.00008 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00009 -0.00002 -0.00003 -0.00008 0.00002 0.00007 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00005 -0.00000 -0.00001 0.00004 0.00001 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00013 -0.00015 0.00003 0.00001 0.00006 0.00037 -0.00010 0.00022 -0.00012 -0.00013 -0.00029 -0.00031 0.00025 -0.00005 0.00041 0.00012 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00002 -0.00003 0.00009 0.00011 0.00003 0.00005 -0.00008 -0.00009 -0.00003 -0.00003 0.00008 0.00008 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 3.27584 3.29682 2.54495 2.52731 2.56024 2.53372 2.30380 2.29547 2.64868 2.57787 1.92921 2.60467 2.68646 1.91003 2.64600 2.64172 2.83715 2.64060 2.64735 2.62367 2.62920 2.03706 2.63725 2.62702 2.61431 2.61782 2.63156 2.04432 2.63128 2.04455 2.04657 2.20443 2.05662 2.02212 2.26201 2.07527 1.94303 2.03494 2.18566 2.06259 2.15918 2.10085 2.02169 2.06314 2.08573 2.13431 2.09479 2.09304 2.09535 2.10610 2.10697 2.07012 2.09033 2.08262 2.11024 2.15256 2.11791 2.01261 2.21225 2.06901 2.00191 2.08307 2.10579 2.09432 2.06640 2.06144 2.15529 2.07753 2.06338 2.14186 2.06530 2.08303 2.13486 2.07543 2.07701 2.13075 2.10667 2.08797 2.08853 -3.13546 0.00659 0.00017 -3.14096 -0.00277 -3.13741 -3.13851 0.01004 0.04855 -3.10921 3.10107 -0.05669 3.09954 -0.04840 0.04164 -3.10630 0.00065 -3.14053 -3.14138 0.00063 3.14067 -0.00126 -0.00045 3.14080 -2.34797 0.80943 0.73307 -2.39270 -0.05998 3.07013 3.13965 -0.01343 0.08850 -3.08469 -3.10904 0.00095 0.00021 3.14138 3.14139 -0.00063 3.14157 0.00031 0.00031 -3.14095 -0.00013 -3.14156 -3.14130 0.00046 0.00019 -3.14157 3.14145 -0.00031 -3.13968 0.00487 0.01337 -3.12526 3.12117 -0.01891 0.01093 -3.12915 -0.00055 3.13783 3.13799 -0.00681 -0.01110 3.13371 3.12894 -0.00944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001416 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.416802e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 20 21 22 22 23 23 24 15 16 13 19 20 21 17 18 11 18 26 17 18 27 13 14 17 20 21 15 16 25 19 19 22 23 24 28 24 29 30 1.7335 1.7446 1.3467 1.3374 1.3548 1.3407 1.2191 1.2147 1.4016 1.3641 1.0209 1.3784 1.4216 1.0107 1.4002 1.3979 1.5013 1.3973 1.4009 1.3884 1.3913 1.078 1.3955 1.3901 1.3834 1.3853 1.3926 1.0818 1.3924 1.0819 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 18 17 17 18 9 9 13 17 17 20 3 3 11 11 11 16 1 1 13 2 2 14 7 7 10 8 8 9 4 4 15 5 5 12 6 6 12 20 20 24 21 21 24 22 22 23 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 26 26 18 27 27 13 14 14 20 21 21 11 15 15 16 25 25 13 19 19 14 19 19 10 12 12 9 10 10 15 16 16 12 22 22 12 23 23 24 28 28 24 29 29 23 30 30 126.3054 117.8365 115.8573 129.6052 118.903 111.3278 116.5926 125.2291 118.1783 123.7121 120.369 115.8354 118.2093 119.5047 122.286 120.0215 119.9208 120.0576 120.67 120.7197 118.6104 119.767 119.3254 120.9076 123.3308 121.3486 115.314 126.7525 118.5442 114.7023 119.3513 120.6525 119.9963 118.3972 118.1111 123.4886 119.0347 118.2235 122.7179 118.3329 119.348 122.3189 118.9138 119.0029 122.0832 120.7041 119.6317 119.6639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 26 26 11 11 26 26 18 18 27 27 17 17 27 27 9 9 14 14 9 9 13 13 20 20 21 21 17 17 21 21 17 17 20 20 3 3 11 11 11 11 25 25 1 1 13 13 2 2 14 14 5 5 12 12 6 6 12 12 20 20 28 28 21 21 29 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 14 13 14 8 10 8 10 7 12 7 12 8 9 8 9 3 15 3 15 16 25 16 25 7 10 7 10 5 22 5 22 6 23 6 23 1 19 1 19 2 19 2 19 4 16 4 16 4 15 4 15 24 28 24 28 24 29 24 29 23 30 23 30 22 30 22 -179.6415 0.386 0.0079 -179.9645 -0.1621 -179.7817 -179.8177 0.5627 2.7882 -178.1369 177.6947 -3.2304 177.5766 -2.7704 2.3627 -177.9843 0.0369 -179.9401 -179.9886 0.0344 179.9472 -0.0714 -0.0249 179.9565 -134.5341 46.371 42.0002 -137.0947 -3.4317 175.9103 179.8903 -0.7677 5.0662 -176.7445 -178.1366 0.0528 0.0133 179.988 179.99 -0.0353 179.9995 0.0178 0.0181 -179.9636 -0.0079 -179.9987 -179.9825 0.0267 0.009 -180.0004 179.9908 -0.0186 -179.8913 0.2794 0.7649 -179.0644 178.8304 -1.0833 0.6271 -179.2866 -0.0311 179.7843 179.7929 -0.3917 -0.6356 179.549 179.2752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 580 A 580 946 604 95 95 2243.0837966747 30 30 30 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 -0.0315821717 0.000000 5.425244 0.000000 2.953176 5.846701 0.000000 2.954551 2.949820 4.721327 0.000000 9.719998 9.195280 6.972296 10.205581 0.000000 8.817192 10.239526 5.957231 10.271785 4.723695 0.000000 6.576490 7.897940 3.624539 7.872940 3.923906 2.801222 0.000000 6.956643 5.050718 4.919137 6.528662 4.358272 6.094159 4.149859 0.000000 5.091609 5.203875 2.665058 5.540108 4.897463 5.166207 2.701068 2.306385 0.000000 7.380443 6.987073 4.684281 7.816552 2.815736 3.970451 2.287523 2.268647 2.345774 0.000000 4.034616 4.020909 2.357327 4.142274 6.183978 6.420208 3.950495 2.925045 1.401634 3.692569 0.000000 8.887457 9.362222 5.953387 9.876345 2.364058 2.362926 2.375851 4.677910 4.360259 2.433817 5.758723 0.000000 2.718113 4.499990 1.346742 3.614215 7.137242 6.744111 4.298084 4.301728 2.383734 4.706139 1.400197 6.442108 0.000000 4.536050 2.718378 3.622868 3.641593 6.808254 7.568825 5.180361 2.887573 2.485832 4.420485 1.397939 6.719026 2.400710 0.000000 1.733550 4.013500 2.362834 2.359241 8.445126 8.073580 5.674499 5.315874 3.682290 6.027288 2.442306 7.829322 1.388367 2.802528 0.000000 4.014486 1.744612 4.102095 2.370021 8.162369 8.772629 6.364244 4.234691 3.734358 5.797354 2.415822 8.054477 2.755400 1.391307 2.412433 0.000000 7.443350 7.967858 4.540129 8.376911 2.876430 2.815467 1.219125 3.581797 2.876375 1.378350 4.268627 1.501329 4.949766 5.286649 6.335211 6.595804 0.000000 6.402089 5.566483 4.019763 6.500761 3.959870 5.077928 2.955928 1.214714 1.364138 1.421598 2.467717 3.818062 3.684094 3.016034 4.897360 4.402091 2.533590 0.000000 2.724782 2.711419 3.625540 1.337435 8.894844 9.000495 6.577535 5.278790 4.203131 6.482346 2.804841 8.544426 2.393886 2.419745 1.395547 1.390142 7.046283 5.179492 0.000000 9.891179 9.893466 7.004531 10.673516 1.354812 3.603019 3.550668 5.010366 5.175614 3.019982 6.554810 1.397345 7.372775 7.359116 8.740256 8.724019 2.556420 4.391722 9.341419 0.000000 9.445560 10.391085 6.506208 10.696948 3.612439 1.340750 2.960057 5.849136 5.299218 3.613010 6.661065 1.400926 7.175329 7.717977 8.552646 9.010421 2.518580 4.933463 9.384045 2.370936 0.000000 11.196933 11.252126 8.283079 12.052616 2.348545 4.113681 4.735519 6.315776 6.546002 4.369982 7.931012 2.449439 8.719943 8.735470 10.094054 10.103943 3.837847 5.753861 10.720136 1.383433 2.773304 0.000000 10.799981 11.699361 7.859640 12.074650 4.114921 2.339524 4.301424 7.008943 6.645029 4.803045 8.020373 2.445312 8.551315 9.044633 9.930147 10.356545 3.809385 6.182460 10.758595 2.760168 1.385298 2.420355 0.000000 11.601218 12.084795 8.649122 12.691303 3.613416 3.606967 5.025244 7.201051 7.171938 5.099224 8.571839 2.816037 9.234973 9.489455 10.623168 10.843050 4.315619 6.519619 11.359580 2.383636 2.392288 1.392557 1.392400 0.000000 5.613995 2.857164 4.500829 4.511698 6.407078 7.654184 5.390911 2.213283 2.752233 4.165498 2.149317 6.576465 3.383204 1.077965 3.880458 2.144794 5.248979 2.758536 3.393566 7.065893 7.660525 8.415299 8.927962 9.254691 0.000000 5.056590 6.075938 2.256311 6.030754 4.833163 4.449812 1.876243 3.164157 1.020900 2.432241 2.084024 3.912981 2.529368 3.374689 3.917046 4.499734 2.423533 2.029252 4.720339 4.893437 4.699351 6.221010 6.066318 6.709096 3.757411 0.000000 8.298187 7.385190 5.667809 8.519973 2.332335 4.383211 3.171228 2.373326 3.212600 1.010741 4.471406 2.553628 5.596170 4.984959 6.873811 6.376141 2.065950 2.021812 7.200852 2.721204 3.787996 3.981089 4.782879 4.851609 4.528214 3.426401 0.000000 11.959977 11.719162 9.088786 12.678136 2.564423 5.195153 5.631587 6.774375 7.239046 5.037622 8.592520 3.413533 9.449555 9.299015 10.802476 10.667140 4.688533 6.352635 11.354436 2.133357 3.854647 1.081809 3.413307 2.172637 8.899339 7.001418 4.514409 0.000000 11.294531 12.479069 8.395503 12.719442 5.196464 2.554850 4.975272 7.899434 7.401500 5.699808 8.742726 3.410042 9.174534 9.815295 10.532111 11.094295 4.649692 7.036857 11.422988 3.841665 2.131436 3.411932 1.081930 2.170182 9.752553 6.758527 5.738513 4.328124 0.000000 12.656204 13.142856 9.703487 13.773961 4.489730 4.481408 6.083629 8.223004 8.254130 6.160556 9.654226 3.899031 10.312149 10.561671 11.700192 11.919185 5.398380 7.581279 12.442327 3.367734 3.374723 2.145556 2.145758 1.082996 10.304864 7.788039 5.857943 2.506540 2.503189 0.000000 C14H6Cl2F4N2O2 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4285,2.7703,.466;4.9351,-2.5601,-.4076;1.5452,2.145,.3371;5.8418,.2082,.0568;-4.0694,-1.8697,1.3231;-4.1701,2.0306,-1.3397;-1.9619,1.2411,.1924;-.1138,-2.4236,-.4206;.317,-.1867,-.0596;-1.8747,-1.008,-.2161;1.7185,-.1749,-.044;-4.0337,.0933,.0062;2.3325,1.0658,.1663;2.5365,-1.2947,-.2209;3.7125,1.2136,.2029;3.9206,-1.1582,-.186;-2.5349,.1802,.0126;-.4795,-1.2793,-.2403;4.5107,.0829,.024;-4.7562,-.8944,.6807;-4.7972,1.0734,-.6411;-6.1381,-.9234,.7394;-6.1824,1.0774,-.6219;-6.8488,.0755,.0788;2.0934,-2.2637,-.3841;-.1688,.7,.0815;-2.4159,-1.8551,-.3217;-6.6288,-1.712,1.294;-6.7121,1.8574,-1.1524;-7.9314,.0711,.108; 0.4473169 0.0798049 0.0698709 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= 580 RedAO= T EigKep= 1.49D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.27D-07 NBFU= 578 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= 580 579 579 579 580 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.25959476443 -2117.25959476 1 2.110946314459e+03 -9.484345547462e+03 3.013087423735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9340 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 69.77% of shell-pairs survive, threshold= 0.20 IRatSp=70. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.93D-14 1.08D-09 XBig12= 3.29D+02 7.18D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.93D-14 1.08D-09 XBig12= 9.53D+01 1.94D+00. 90 vectors produced by pass 2 Test12= 4.93D-14 1.08D-09 XBig12= 9.01D-01 1.41D-01. 90 vectors produced by pass 3 Test12= 4.93D-14 1.08D-09 XBig12= 7.34D-03 9.42D-03. 90 vectors produced by pass 4 Test12= 4.93D-14 1.08D-09 XBig12= 2.87D-05 5.15D-04. 90 vectors produced by pass 5 Test12= 4.93D-14 1.08D-09 XBig12= 6.07D-08 2.49D-05. 62 vectors produced by pass 6 Test12= 4.93D-14 1.08D-09 XBig12= 1.23D-10 1.04D-06. 5 vectors produced by pass 7 Test12= 4.93D-14 1.08D-09 XBig12= 1.91D-13 3.95D-08. 2 vectors produced by pass 8 Test12= 4.93D-14 1.08D-09 XBig12= 2.51D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 609 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.119 -1.150 224.321 -0.608 -2.030 120.337 406.280 2.006 385.027 -0.757 -7.432 193.526 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22670.500S 2024-08-22T20:15:11.000 -101.57963 -101.57049 -24.73414 -24.72455 -24.72314 -24.71776 -19.14618 -19.12627 -14.39336 -14.38286 -10.34444 -10.33721 -10.31263 -10.31023 -10.29748 -10.29708 -10.27169 -10.26431 -10.26415 -10.24209 -10.23176 -10.22201 -10.22010 -10.21121 -9.49388 -9.48489 -7.25912 -7.24990 -7.24851 -7.24790 -7.23958 -7.23910 -1.27450 -1.26679 -1.26599 -1.26109 -1.10957 -1.08693 -0.98502 -0.96468 -0.92960 -0.91687 -0.89891 -0.85199 -0.82156 -0.79871 -0.78289 -0.76431 -0.72054 -0.68873 -0.67332 -0.66211 -0.65337 -0.61837 -0.60883 -0.60384 -0.59206 -0.57549 -0.56679 -0.55327 -0.54330 -0.53368 -0.52070 -0.51919 -0.51648 -0.50994 -0.50286 -0.49817 -0.49159 -0.48404 -0.48044 -0.47798 -0.46994 -0.46405 -0.44653 -0.44614 -0.43360 -0.42140 -0.41979 -0.41246 -0.41090 -0.40686 -0.39848 -0.38335 -0.37092 -0.34120 -0.33180 -0.32698 -0.32143 -0.31578 -0.30815 -0.30292 -0.29162 -0.26952 -0.25144 -0.08877 -0.05018 -0.04984 -0.04289 -0.03237 -0.01802 -0.01510 -0.01084 0.00755 0.01283 0.01341 0.02325 0.02753 0.02915 0.03487 0.03735 0.03947 0.04556 0.05231 0.05502 0.05754 0.06030 0.06312 0.06977 0.07748 0.07867 0.08058 0.08688 0.08915 0.09173 0.09478 0.09788 0.10165 0.10371 0.10728 0.11037 0.11390 0.11539 0.11911 0.12651 0.13141 0.13244 0.13338 0.14014 0.14075 0.14366 0.15117 0.15246 0.15404 0.15867 0.16170 0.16547 0.16676 0.16900 0.17163 0.17361 0.17464 0.17727 0.18337 0.18577 0.18834 0.19298 0.19315 0.19742 0.20235 0.20367 0.20723 0.21013 0.21278 0.21975 0.22310 0.22550 0.23048 0.23324 0.23665 0.23788 0.24019 0.24631 0.25047 0.25387 0.25589 0.25774 0.25842 0.26720 0.27088 0.27465 0.27640 0.28237 0.28871 0.29425 0.29816 0.30533 0.31025 0.31479 0.31681 0.32105 0.32276 0.33111 0.33701 0.33875 0.34337 0.34409 0.34958 0.35217 0.35341 0.35382 0.35864 0.36480 0.36852 0.37374 0.37541 0.37777 0.38131 0.38788 0.39413 0.40507 0.40974 0.41279 0.41586 0.42449 0.43013 0.43384 0.44549 0.45166 0.45407 0.46105 0.46609 0.46665 0.47406 0.47798 0.48753 0.49526 0.50296 0.50712 0.50894 0.51309 0.51871 0.52051 0.53108 0.53538 0.54205 0.54979 0.56926 0.57171 0.57630 0.58236 0.58776 0.59090 0.59696 0.60043 0.60839 0.61183 0.62026 0.62317 0.62944 0.64877 0.65174 0.65764 0.65944 0.67412 0.67940 0.68369 0.68460 0.68781 0.69419 0.70472 0.71079 0.71957 0.72880 0.73536 0.74219 0.74890 0.77885 0.78939 0.80150 0.80558 0.81074 0.81887 0.83083 0.83248 0.83378 0.83871 0.84176 0.84605 0.84866 0.85054 0.85366 0.86046 0.87153 0.88210 0.89006 0.89657 0.90086 0.90578 0.91591 0.92198 0.94245 0.94485 0.95307 0.95581 0.95742 0.97134 0.98581 0.99384 0.99705 1.00347 1.00899 1.01817 1.01881 1.02132 1.03819 1.05677 1.06019 1.07339 1.08707 1.11314 1.12342 1.13409 1.14920 1.15828 1.16358 1.16556 1.17021 1.17964 1.18630 1.19877 1.21321 1.21990 1.22533 1.23293 1.23722 1.24748 1.25687 1.26735 1.27845 1.28346 1.28932 1.30911 1.31918 1.35807 1.37998 1.39343 1.41095 1.41878 1.42351 1.42650 1.43048 1.43521 1.44585 1.45693 1.45874 1.47224 1.47858 1.48974 1.50425 1.51593 1.52590 1.52882 1.53706 1.54228 1.54696 1.55395 1.55729 1.56594 1.57092 1.59770 1.61562 1.61833 1.62428 1.63091 1.64360 1.64740 1.65281 1.67887 1.70691 1.71887 1.72385 1.74175 1.74534 1.75810 1.76512 1.79563 1.80496 1.81966 1.83775 1.84214 1.84701 1.85809 1.86246 1.86925 1.87085 1.87628 1.89962 1.91562 1.93056 1.93198 1.94478 1.96626 1.96773 1.99384 2.00380 2.01475 2.01735 2.04260 2.05249 2.06043 2.08803 2.12153 2.12991 2.13926 2.14776 2.18845 2.19805 2.22095 2.23083 2.25575 2.26091 2.26807 2.27034 2.27770 2.28348 2.29131 2.29643 2.31421 2.34094 2.35427 2.38845 2.40398 2.41689 2.42120 2.43344 2.44770 2.46445 2.50537 2.55514 2.57449 2.59954 2.60180 2.62068 2.63960 2.65534 2.66196 2.68147 2.68867 2.69235 2.71202 2.72012 2.72479 2.72740 2.73999 2.74337 2.75411 2.75790 2.77819 2.79496 2.81668 2.84137 2.84766 2.85920 2.87771 2.89422 2.91282 2.91801 2.92993 2.93778 2.96573 3.01694 3.04491 3.04599 3.06312 3.08765 3.10979 3.13019 3.13189 3.14301 3.15443 3.17905 3.20472 3.23969 3.26160 3.30532 3.31376 3.32886 3.34631 3.36030 3.36315 3.38630 3.45359 3.49809 3.53139 3.56135 3.59028 3.59793 3.63990 3.66752 3.69615 3.75633 3.75764 3.76351 3.76485 3.76732 3.77790 3.81563 3.83851 3.84721 3.86294 3.87745 3.89117 3.94021 3.95561 3.96034 3.97049 3.97421 3.98250 3.99800 4.00708 4.06982 4.07846 4.08990 4.09250 4.10865 4.11813 4.26792 4.66891 4.78790 4.79649 4.82642 4.83944 4.85606 4.86388 4.87977 4.96022 5.04769 5.06495 5.17129 5.26959 5.33080 5.75226 5.83788 6.29300 6.30612 6.32196 6.32354 6.44048 6.45030 6.45848 6.47368 6.69866 6.70339 6.76455 6.77965 9.77212 9.79150 23.39975 23.48743 23.81728 23.82294 23.82420 23.84165 23.88255 23.91887 23.96783 23.99280 24.00644 24.04192 24.09690 24.14217 25.81636 25.83761 26.11290 26.21778 26.61375 26.73262 35.57454 35.63943 49.99918 50.02651 66.76808 66.78173 66.78397 66.78701 215.76410 215.78661 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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.369728 0.376930 -0.159631 -0.129154 -0.156015 -0.132736 -0.293195 -0.335746 -0.362901 -0.222526 -0.487511 2.181420 -1.051267 0.106841 1.355973 1.167047 -0.286077 0.483248 -1.778436 -1.256089 -1.070841 0.327048 0.339964 -0.341979 0.208327 0.370434 0.330425 0.146560 0.147278 0.152880 -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 22 23 24 Cl Cl F F F F O O N N C C C C C C C C C C C C C C 0.369728 0.376930 -0.159631 -0.129154 -0.156015 -0.132736 -0.293195 -0.335746 0.007533 0.107900 -0.487511 2.181420 -1.051267 0.315168 1.355973 1.167047 -0.286077 0.483248 -1.778436 -1.256089 -1.070841 0.473608 0.487241 -0.189099 0.00000 -2.96530609e+00 -2.21391271e-01 -3.39654443e-02 3.19119371e+02 -1.15018041e+00 2.24320910e+02 -6.08198541e-01 -2.03049761e+00 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0.2809321 0.2288873 0.0004148 0.0359868 0.0000954 0.2497646 0.1958246 -0.0306585 -0.0029351 -0.0123168 0.2115049 -0.0044433 0.0147015 0.0225368 0.2599397 0.0548645 0.0205969 -0.0190126 0.023725 0.0634505 0.071031 -0.0131257 0.0715022 0.1100011 0.0518324 -0.0276583 0.0179245 -0.0288886 0.0657955 0.0682385 0.0119731 0.0725542 0.1076019 -0.0409958 -0.0006299 -0.0042714 -0.0004367 0.1017382 0.0265101 -0.0034365 0.0248187 0.119109 319.1146062|1.3737836|224.1822544|0.3952153|-4.3723501|120.4807547 -0.000008536 0.000018195 0.000002310 -0.000003249 -0.000002894 -0.000000945 0.000008635 0.000009101 0.000000586 -0.000031333 0.000002517 0.000000844 0.000004248 0.000002876 -0.000000853 0.000012387 -0.000015806 0.000012749 -0.000003437 0.000006044 -0.000000764 0.000003202 -0.000005788 0.000017763 0.000004237 -0.000009340 0.000007596 -0.000014514 -0.000014769 0.000016340 -0.000015300 -0.000000877 0.000004196 -0.000003604 -0.000002857 0.000005228 -0.000017770 -0.000006054 -0.000001959 -0.000008191 -0.000004598 -0.000000089 0.000015301 -0.000037531 -0.000006424 0.000001674 0.000018471 0.000002983 0.000024226 -0.000000350 0.000000355 0.000002186 0.000021322 -0.000040560 0.000045477 -0.000000214 -0.000001289 -0.000005665 -0.000002424 0.000002660 -0.000016026 0.000020749 -0.000016298 0.000002019 0.000000781 -0.000002848 0.000008336 -0.000010624 0.000006657 -0.000009174 0.000005558 -0.000002320 0.000002598 0.000002837 0.000000145 0.000004306 0.000000788 -0.000000913 0.000000370 0.000004671 -0.000004904 -0.000001310 0.000000097 0.000000760 -0.000000571 0.000000642 -0.000000816 -0.000000523 -0.000000523 -0.000000190 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3508,-2.7552,-.4042;4.8461,2.5947,.3485;1.4662,-2.1336,-.2865;5.7587,-.1813,-.0542;-4.1584,1.8451,-1.3572;-4.2477,-1.9944,1.393;-2.0427,-1.2346,-.1588;-.2024,2.4471,.3696;.2332,.2037,.0587;-1.9603,1.0233,.1988;1.6347,.1946,.042;-4.117,-.0876,.0036;2.2513,-1.0491,-.1409;2.4502,1.32,.1928;3.6316,-1.1946,-.1755;3.8346,1.1858,.1596;-2.618,-.1712,-.0024;-.5657,1.2983,.2156;4.4273,-.0583,-.0229;-4.8424,.883,-.6923;-4.8776,-1.0546,.6736;-6.2244,.9076,-.7503;-6.2628,-1.0621,.6558;-6.9321,-.0778,-.0666;2.0051,2.2915,.3345;-.2508,-.6871,-.0619;-2.5033,1.8713,.2858;-6.7174,1.6824,-1.322;-6.7903,-1.8311,1.2043;-8.0148,-.0765,-.0949; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3508,-2.7552,-.4042;4.8461,2.5947,.3485;1.4662,-2.1336,-.2865;5.7587,-.1813,-.0542;-4.1584,1.8451,-1.3572;-4.2477,-1.9944,1.393;-2.0427,-1.2346,-.1588;-.2024,2.4471,.3696;.2332,.2037,.0587;-1.9603,1.0233,.1988;1.6347,.1946,.042;-4.117,-.0876,.0036;2.2513,-1.0491,-.1409;2.4502,1.32,.1928;3.6316,-1.1946,-.1755;3.8346,1.1858,.1596;-2.618,-.1712,-.0024;-.5657,1.2983,.2156;4.4273,-.0583,-.0229;-4.8424,.883,-.6923;-4.8776,-1.0546,.6736;-6.2244,.9076,-.7503;-6.2628,-1.0621,.6558;-6.9321,-.0778,-.0666;2.0051,2.2915,.3345;-.2508,-.6871,-.0619;-2.5033,1.8713,.2858;-6.7174,1.6824,-1.322;-6.7903,-1.8311,1.2043;-8.0148,-.0765,-.0949; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Teflubenzuron CONF1 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 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 604 A 580 A 580 946 604 95 95 2243.0837966747 30 30 30 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 -0.0315821717 0.000000 5.425244 0.000000 2.953176 5.846701 0.000000 2.954551 2.949820 4.721327 0.000000 9.719998 9.195280 6.972296 10.205581 0.000000 8.817192 10.239526 5.957231 10.271785 4.723695 0.000000 6.576490 7.897940 3.624539 7.872940 3.923906 2.801222 0.000000 6.956643 5.050718 4.919137 6.528662 4.358272 6.094159 4.149859 0.000000 5.091609 5.203875 2.665058 5.540108 4.897463 5.166207 2.701068 2.306385 0.000000 7.380443 6.987073 4.684281 7.816552 2.815736 3.970451 2.287523 2.268647 2.345774 0.000000 4.034616 4.020909 2.357327 4.142274 6.183978 6.420208 3.950495 2.925045 1.401634 3.692569 0.000000 8.887457 9.362222 5.953387 9.876345 2.364058 2.362926 2.375851 4.677910 4.360259 2.433817 5.758723 0.000000 2.718113 4.499990 1.346742 3.614215 7.137242 6.744111 4.298084 4.301728 2.383734 4.706139 1.400197 6.442108 0.000000 4.536050 2.718378 3.622868 3.641593 6.808254 7.568825 5.180361 2.887573 2.485832 4.420485 1.397939 6.719026 2.400710 0.000000 1.733550 4.013500 2.362834 2.359241 8.445126 8.073580 5.674499 5.315874 3.682290 6.027288 2.442306 7.829322 1.388367 2.802528 0.000000 4.014486 1.744612 4.102095 2.370021 8.162369 8.772629 6.364244 4.234691 3.734358 5.797354 2.415822 8.054477 2.755400 1.391307 2.412433 0.000000 7.443350 7.967858 4.540129 8.376911 2.876430 2.815467 1.219125 3.581797 2.876375 1.378350 4.268627 1.501329 4.949766 5.286649 6.335211 6.595804 0.000000 6.402089 5.566483 4.019763 6.500761 3.959870 5.077928 2.955928 1.214714 1.364138 1.421598 2.467717 3.818062 3.684094 3.016034 4.897360 4.402091 2.533590 0.000000 2.724782 2.711419 3.625540 1.337435 8.894844 9.000495 6.577535 5.278790 4.203131 6.482346 2.804841 8.544426 2.393886 2.419745 1.395547 1.390142 7.046283 5.179492 0.000000 9.891179 9.893466 7.004531 10.673516 1.354812 3.603019 3.550668 5.010366 5.175614 3.019982 6.554810 1.397345 7.372775 7.359116 8.740256 8.724019 2.556420 4.391722 9.341419 0.000000 9.445560 10.391085 6.506208 10.696948 3.612439 1.340750 2.960057 5.849136 5.299218 3.613010 6.661065 1.400926 7.175329 7.717977 8.552646 9.010421 2.518580 4.933463 9.384045 2.370936 0.000000 11.196933 11.252126 8.283079 12.052616 2.348545 4.113681 4.735519 6.315776 6.546002 4.369982 7.931012 2.449439 8.719943 8.735470 10.094054 10.103943 3.837847 5.753861 10.720136 1.383433 2.773304 0.000000 10.799981 11.699361 7.859640 12.074650 4.114921 2.339524 4.301424 7.008943 6.645029 4.803045 8.020373 2.445312 8.551315 9.044633 9.930147 10.356545 3.809385 6.182460 10.758595 2.760168 1.385298 2.420355 0.000000 11.601218 12.084795 8.649122 12.691303 3.613416 3.606967 5.025244 7.201051 7.171938 5.099224 8.571839 2.816037 9.234973 9.489455 10.623168 10.843050 4.315619 6.519619 11.359580 2.383636 2.392288 1.392557 1.392400 0.000000 5.613995 2.857164 4.500829 4.511698 6.407078 7.654184 5.390911 2.213283 2.752233 4.165498 2.149317 6.576465 3.383204 1.077965 3.880458 2.144794 5.248979 2.758536 3.393566 7.065893 7.660525 8.415299 8.927962 9.254691 0.000000 5.056590 6.075938 2.256311 6.030754 4.833163 4.449812 1.876243 3.164157 1.020900 2.432241 2.084024 3.912981 2.529368 3.374689 3.917046 4.499734 2.423533 2.029252 4.720339 4.893437 4.699351 6.221010 6.066318 6.709096 3.757411 0.000000 8.298187 7.385190 5.667809 8.519973 2.332335 4.383211 3.171228 2.373326 3.212600 1.010741 4.471406 2.553628 5.596170 4.984959 6.873811 6.376141 2.065950 2.021812 7.200852 2.721204 3.787996 3.981089 4.782879 4.851609 4.528214 3.426401 0.000000 11.959977 11.719162 9.088786 12.678136 2.564423 5.195153 5.631587 6.774375 7.239046 5.037622 8.592520 3.413533 9.449555 9.299015 10.802476 10.667140 4.688533 6.352635 11.354436 2.133357 3.854647 1.081809 3.413307 2.172637 8.899339 7.001418 4.514409 0.000000 11.294531 12.479069 8.395503 12.719442 5.196464 2.554850 4.975272 7.899434 7.401500 5.699808 8.742726 3.410042 9.174534 9.815295 10.532111 11.094295 4.649692 7.036857 11.422988 3.841665 2.131436 3.411932 1.081930 2.170182 9.752553 6.758527 5.738513 4.328124 0.000000 12.656204 13.142856 9.703487 13.773961 4.489730 4.481408 6.083629 8.223004 8.254130 6.160556 9.654226 3.899031 10.312149 10.561671 11.700192 11.919185 5.398380 7.581279 12.442327 3.367734 3.374723 2.145556 2.145758 1.082996 10.304864 7.788039 5.857943 2.506540 2.503189 0.000000 C14H6Cl2F4N2O2 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4285,2.7703,.466;4.9351,-2.5601,-.4076;1.5452,2.145,.3371;5.8418,.2082,.0568;-4.0694,-1.8697,1.3231;-4.1701,2.0306,-1.3397;-1.9619,1.2411,.1924;-.1138,-2.4236,-.4206;.317,-.1867,-.0596;-1.8747,-1.008,-.2161;1.7185,-.1749,-.044;-4.0337,.0933,.0062;2.3325,1.0658,.1663;2.5365,-1.2947,-.2209;3.7125,1.2136,.2029;3.9206,-1.1582,-.186;-2.5349,.1802,.0126;-.4795,-1.2793,-.2403;4.5107,.0829,.024;-4.7562,-.8944,.6807;-4.7972,1.0734,-.6411;-6.1381,-.9234,.7394;-6.1824,1.0774,-.6219;-6.8488,.0755,.0788;2.0934,-2.2637,-.3841;-.1688,.7,.0815;-2.4159,-1.8551,-.3217;-6.6288,-1.712,1.294;-6.7121,1.8574,-1.1524;-7.9314,.0711,.108; 0.4473169 0.0798049 0.0698709 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= 580 RedAO= T EigKep= 1.49D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.27D-07 NBFU= 578 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= 580 579 579 579 580 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.25959476437 -2117.25959476 1 2.110946314121e+03 -9.484345547022e+03 3.013087423634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 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. PT172.200S 2024-08-22T20:15:33.000 -101.57963 -101.57049 -24.73414 -24.72455 -24.72314 -24.71776 -19.14618 -19.12627 -14.39336 -14.38286 -10.34444 -10.33721 -10.31263 -10.31023 -10.29748 -10.29708 -10.27169 -10.26431 -10.26415 -10.24209 -10.23176 -10.22201 -10.22010 -10.21121 -9.49388 -9.48489 -7.25912 -7.24990 -7.24851 -7.24790 -7.23958 -7.23910 -1.27450 -1.26679 -1.26599 -1.26109 -1.10957 -1.08693 -0.98502 -0.96468 -0.92960 -0.91687 -0.89891 -0.85199 -0.82156 -0.79871 -0.78289 -0.76431 -0.72054 -0.68873 -0.67332 -0.66211 -0.65337 -0.61837 -0.60883 -0.60384 -0.59206 -0.57549 -0.56679 -0.55327 -0.54330 -0.53368 -0.52070 -0.51919 -0.51648 -0.50994 -0.50286 -0.49817 -0.49159 -0.48404 -0.48044 -0.47798 -0.46994 -0.46405 -0.44653 -0.44614 -0.43360 -0.42140 -0.41979 -0.41246 -0.41090 -0.40686 -0.39848 -0.38335 -0.37092 -0.34120 -0.33180 -0.32698 -0.32143 -0.31578 -0.30815 -0.30292 -0.29162 -0.26952 -0.25144 -0.08877 -0.05018 -0.04984 -0.04289 -0.03237 -0.01802 -0.01510 -0.01084 0.00755 0.01283 0.01341 0.02325 0.02753 0.02915 0.03487 0.03735 0.03947 0.04556 0.05231 0.05502 0.05754 0.06030 0.06312 0.06977 0.07748 0.07867 0.08058 0.08688 0.08915 0.09173 0.09478 0.09788 0.10165 0.10371 0.10728 0.11037 0.11390 0.11539 0.11911 0.12651 0.13141 0.13244 0.13338 0.14014 0.14075 0.14366 0.15117 0.15246 0.15404 0.15867 0.16170 0.16547 0.16676 0.16900 0.17163 0.17361 0.17464 0.17727 0.18337 0.18577 0.18834 0.19298 0.19315 0.19742 0.20235 0.20367 0.20723 0.21013 0.21278 0.21975 0.22310 0.22550 0.23048 0.23324 0.23665 0.23788 0.24019 0.24631 0.25047 0.25387 0.25589 0.25774 0.25842 0.26720 0.27088 0.27465 0.27640 0.28237 0.28871 0.29425 0.29816 0.30533 0.31025 0.31479 0.31681 0.32105 0.32276 0.33111 0.33701 0.33875 0.34337 0.34409 0.34958 0.35217 0.35341 0.35382 0.35864 0.36480 0.36852 0.37374 0.37541 0.37777 0.38131 0.38788 0.39413 0.40507 0.40974 0.41279 0.41586 0.42449 0.43013 0.43384 0.44549 0.45166 0.45407 0.46105 0.46609 0.46665 0.47406 0.47798 0.48753 0.49526 0.50296 0.50712 0.50894 0.51309 0.51871 0.52051 0.53108 0.53538 0.54205 0.54979 0.56926 0.57171 0.57630 0.58236 0.58776 0.59090 0.59696 0.60043 0.60839 0.61183 0.62026 0.62317 0.62944 0.64877 0.65174 0.65764 0.65944 0.67412 0.67940 0.68369 0.68460 0.68781 0.69419 0.70472 0.71079 0.71957 0.72880 0.73536 0.74219 0.74890 0.77885 0.78939 0.80150 0.80558 0.81074 0.81887 0.83083 0.83248 0.83378 0.83871 0.84176 0.84605 0.84866 0.85054 0.85366 0.86046 0.87153 0.88210 0.89006 0.89657 0.90086 0.90578 0.91591 0.92198 0.94245 0.94485 0.95307 0.95581 0.95742 0.97134 0.98581 0.99384 0.99705 1.00347 1.00899 1.01817 1.01881 1.02132 1.03819 1.05677 1.06019 1.07339 1.08707 1.11314 1.12342 1.13409 1.14920 1.15828 1.16358 1.16556 1.17021 1.17964 1.18630 1.19877 1.21321 1.21990 1.22533 1.23293 1.23722 1.24748 1.25687 1.26735 1.27845 1.28346 1.28932 1.30911 1.31918 1.35807 1.37998 1.39343 1.41095 1.41878 1.42351 1.42650 1.43048 1.43521 1.44585 1.45693 1.45874 1.47224 1.47858 1.48974 1.50425 1.51593 1.52590 1.52882 1.53706 1.54228 1.54696 1.55395 1.55729 1.56594 1.57092 1.59770 1.61562 1.61833 1.62428 1.63091 1.64360 1.64740 1.65281 1.67887 1.70691 1.71887 1.72385 1.74175 1.74534 1.75810 1.76512 1.79563 1.80496 1.81966 1.83775 1.84214 1.84701 1.85809 1.86246 1.86925 1.87085 1.87628 1.89962 1.91562 1.93056 1.93198 1.94478 1.96626 1.96773 1.99384 2.00380 2.01475 2.01735 2.04260 2.05249 2.06043 2.08803 2.12153 2.12991 2.13926 2.14776 2.18845 2.19805 2.22095 2.23083 2.25575 2.26091 2.26807 2.27034 2.27770 2.28348 2.29131 2.29643 2.31421 2.34094 2.35427 2.38845 2.40398 2.41689 2.42120 2.43344 2.44770 2.46445 2.50537 2.55514 2.57449 2.59954 2.60180 2.62068 2.63960 2.65534 2.66196 2.68147 2.68867 2.69235 2.71202 2.72012 2.72479 2.72740 2.73999 2.74337 2.75411 2.75790 2.77819 2.79496 2.81668 2.84137 2.84766 2.85920 2.87771 2.89422 2.91282 2.91801 2.92993 2.93778 2.96573 3.01694 3.04491 3.04599 3.06312 3.08765 3.10979 3.13019 3.13189 3.14301 3.15443 3.17905 3.20472 3.23969 3.26160 3.30532 3.31376 3.32886 3.34631 3.36030 3.36315 3.38630 3.45359 3.49809 3.53139 3.56135 3.59028 3.59793 3.63990 3.66752 3.69615 3.75633 3.75764 3.76351 3.76485 3.76732 3.77790 3.81563 3.83851 3.84721 3.86294 3.87745 3.89117 3.94021 3.95561 3.96034 3.97049 3.97421 3.98250 3.99800 4.00708 4.06982 4.07846 4.08990 4.09250 4.10865 4.11813 4.26792 4.66891 4.78790 4.79649 4.82642 4.83944 4.85606 4.86388 4.87977 4.96022 5.04769 5.06495 5.17129 5.26959 5.33080 5.75226 5.83788 6.29300 6.30612 6.32196 6.32354 6.44048 6.45030 6.45848 6.47368 6.69866 6.70339 6.76455 6.77965 9.77212 9.79150 23.39975 23.48743 23.81728 23.82294 23.82420 23.84165 23.88255 23.91887 23.96783 23.99280 24.00644 24.04192 24.09690 24.14217 25.81636 25.83761 26.11290 26.21778 26.61375 26.73262 35.57454 35.63943 49.99918 50.02651 66.76808 66.78173 66.78397 66.78701 215.76410 215.78661 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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.369728 0.376930 -0.159631 -0.129155 -0.156015 -0.132736 -0.293195 -0.335746 -0.362901 -0.222526 -0.487511 2.181419 -1.051267 0.106841 1.355973 1.167047 -0.286077 0.483248 -1.778436 -1.256089 -1.070841 0.327048 0.339963 -0.341979 0.208327 0.370434 0.330425 0.146560 0.147278 0.152880 -0.00000 -7.5371 -0.5627 -0.0863 7.5585 -116.9115 -158.6856 -148.5729 4.8324 0.4101 -1.4169 24.4785 -17.2956 -7.1829 4.8324 0.4101 -1.4169 -413.8811 24.6282 2.8062 7.3823 0.1263 2.6013 12.1277 5.9830 1.8459 6.8011 -12745.4870 -2340.3426 -381.1548 17.2462 -21.3354 46.5066 -16.0151 8.8386 -19.2088 -2747.8684 -2532.9773 -456.6493 -80.7554 7.5934 14.4378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Teflubenzuron CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2117.2595948 RMSD=3.854e-09 Dipole=-2.9657697,0.2154007,0.0319028 Quadrupole=18.2148088,-12.9186266,-5.2961822,-3.5292702,-0.2450894,-0.8799192 PG=C01 [X(C14H6Cl2F4N2O2)] 0 4.3508426932 -2.7552035943 -0.4041772416 0 4.8461285128 2.5946954629 0.34851753 0 1.4662228933 -2.1336087866 -0.2865350199 0 5.7587304317 -0.1813428015 -0.0542298344 0 -4.1584079379 1.8450897276 -1.3572367638 0 -4.2476679774 -1.9944129634 1.3929533075 0 -2.0427345346 -1.2346242016 -0.1587670854 0 -0.2023888442 2.447124794 0.3696108677 0 0.2331715339 0.2036791301 0.0587255717 0 -1.9602953625 1.0232732327 0.1988111798 0 1.6346759973 0.1946316245 0.0419603011 0 -4.1170001113 -0.0875729924 0.0035981657 0 2.2513062586 -1.0491030296 -0.1409150429 0 2.4502177857 1.3199629352 0.1928052098 0 3.6315984865 -1.1945635535 -0.175517222 0 3.8346465981 1.1858385624 0.1595828646 0 -2.6180142151 -0.1712026045 -0.0023924017 0 -0.5656522836 1.2982828602 0.2155564975 0 4.4273344206 -0.0583082877 -0.0229367682 0 -4.8423969094 0.8830299461 -0.6923194938 0 -4.8776411256 -1.0545891272 0.6735961572 0 -6.2243971121 0.9075576806 -0.7502869117 0 -6.2628044658 -1.0621126991 0.6557861682 0 -6.9321444254 -0.0777943572 -0.0666265881 0 2.0051347875 2.2914668316 0.3345470969 0 -0.2507746824 -0.6870970049 -0.0618990331 0 -2.5032824508 1.8713245071 0.2858273493 0 -6.7174213643 1.6823754815 -1.3220341503 0 -6.7903091961 -1.8311469637 1.2043280859 0 -8.0147716367 -0.0765098473 -0.0948627808 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3508,-2.7552,-.4042;4.8461,2.5947,.3485;1.4662,-2.1336,-.2865;5.7587,-.1813,-.0542;-4.1584,1.8451,-1.3572;-4.2477,-1.9944,1.393;-2.0427,-1.2346,-.1588;-.2024,2.4471,.3696;.2332,.2037,.0587;-1.9603,1.0233,.1988;1.6347,.1946,.042;-4.117,-.0876,.0036;2.2513,-1.0491,-.1409;2.4502,1.32,.1928;3.6316,-1.1946,-.1755;3.8346,1.1858,.1596;-2.618,-.1712,-.0024;-.5657,1.2983,.2156;4.4273,-.0583,-.0229;-4.8424,.883,-.6923;-4.8776,-1.0546,.6736;-6.2244,.9076,-.7503;-6.2628,-1.0621,.6558;-6.9321,-.0778,-.0666;2.0051,2.2915,.3345;-.2508,-.6871,-.0619;-2.5033,1.8713,.2858;-6.7174,1.6824,-1.322;-6.7903,-1.8311,1.2043;-8.0148,-.0765,-.0949; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Teflubenzuron CONF1 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 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 604 A 580 A 580 946 604 95 95 2243.0837966747 30 30 30 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 -0.0315821717 0.000000 5.425244 0.000000 2.953176 5.846701 0.000000 2.954551 2.949820 4.721327 0.000000 9.719998 9.195280 6.972296 10.205581 0.000000 8.817192 10.239526 5.957231 10.271785 4.723695 0.000000 6.576490 7.897940 3.624539 7.872940 3.923906 2.801222 0.000000 6.956643 5.050718 4.919137 6.528662 4.358272 6.094159 4.149859 0.000000 5.091609 5.203875 2.665058 5.540108 4.897463 5.166207 2.701068 2.306385 0.000000 7.380443 6.987073 4.684281 7.816552 2.815736 3.970451 2.287523 2.268647 2.345774 0.000000 4.034616 4.020909 2.357327 4.142274 6.183978 6.420208 3.950495 2.925045 1.401634 3.692569 0.000000 8.887457 9.362222 5.953387 9.876345 2.364058 2.362926 2.375851 4.677910 4.360259 2.433817 5.758723 0.000000 2.718113 4.499990 1.346742 3.614215 7.137242 6.744111 4.298084 4.301728 2.383734 4.706139 1.400197 6.442108 0.000000 4.536050 2.718378 3.622868 3.641593 6.808254 7.568825 5.180361 2.887573 2.485832 4.420485 1.397939 6.719026 2.400710 0.000000 1.733550 4.013500 2.362834 2.359241 8.445126 8.073580 5.674499 5.315874 3.682290 6.027288 2.442306 7.829322 1.388367 2.802528 0.000000 4.014486 1.744612 4.102095 2.370021 8.162369 8.772629 6.364244 4.234691 3.734358 5.797354 2.415822 8.054477 2.755400 1.391307 2.412433 0.000000 7.443350 7.967858 4.540129 8.376911 2.876430 2.815467 1.219125 3.581797 2.876375 1.378350 4.268627 1.501329 4.949766 5.286649 6.335211 6.595804 0.000000 6.402089 5.566483 4.019763 6.500761 3.959870 5.077928 2.955928 1.214714 1.364138 1.421598 2.467717 3.818062 3.684094 3.016034 4.897360 4.402091 2.533590 0.000000 2.724782 2.711419 3.625540 1.337435 8.894844 9.000495 6.577535 5.278790 4.203131 6.482346 2.804841 8.544426 2.393886 2.419745 1.395547 1.390142 7.046283 5.179492 0.000000 9.891179 9.893466 7.004531 10.673516 1.354812 3.603019 3.550668 5.010366 5.175614 3.019982 6.554810 1.397345 7.372775 7.359116 8.740256 8.724019 2.556420 4.391722 9.341419 0.000000 9.445560 10.391085 6.506208 10.696948 3.612439 1.340750 2.960057 5.849136 5.299218 3.613010 6.661065 1.400926 7.175329 7.717977 8.552646 9.010421 2.518580 4.933463 9.384045 2.370936 0.000000 11.196933 11.252126 8.283079 12.052616 2.348545 4.113681 4.735519 6.315776 6.546002 4.369982 7.931012 2.449439 8.719943 8.735470 10.094054 10.103943 3.837847 5.753861 10.720136 1.383433 2.773304 0.000000 10.799981 11.699361 7.859640 12.074650 4.114921 2.339524 4.301424 7.008943 6.645029 4.803045 8.020373 2.445312 8.551315 9.044633 9.930147 10.356545 3.809385 6.182460 10.758595 2.760168 1.385298 2.420355 0.000000 11.601218 12.084795 8.649122 12.691303 3.613416 3.606967 5.025244 7.201051 7.171938 5.099224 8.571839 2.816037 9.234973 9.489455 10.623168 10.843050 4.315619 6.519619 11.359580 2.383636 2.392288 1.392557 1.392400 0.000000 5.613995 2.857164 4.500829 4.511698 6.407078 7.654184 5.390911 2.213283 2.752233 4.165498 2.149317 6.576465 3.383204 1.077965 3.880458 2.144794 5.248979 2.758536 3.393566 7.065893 7.660525 8.415299 8.927962 9.254691 0.000000 5.056590 6.075938 2.256311 6.030754 4.833163 4.449812 1.876243 3.164157 1.020900 2.432241 2.084024 3.912981 2.529368 3.374689 3.917046 4.499734 2.423533 2.029252 4.720339 4.893437 4.699351 6.221010 6.066318 6.709096 3.757411 0.000000 8.298187 7.385190 5.667809 8.519973 2.332335 4.383211 3.171228 2.373326 3.212600 1.010741 4.471406 2.553628 5.596170 4.984959 6.873811 6.376141 2.065950 2.021812 7.200852 2.721204 3.787996 3.981089 4.782879 4.851609 4.528214 3.426401 0.000000 11.959977 11.719162 9.088786 12.678136 2.564423 5.195153 5.631587 6.774375 7.239046 5.037622 8.592520 3.413533 9.449555 9.299015 10.802476 10.667140 4.688533 6.352635 11.354436 2.133357 3.854647 1.081809 3.413307 2.172637 8.899339 7.001418 4.514409 0.000000 11.294531 12.479069 8.395503 12.719442 5.196464 2.554850 4.975272 7.899434 7.401500 5.699808 8.742726 3.410042 9.174534 9.815295 10.532111 11.094295 4.649692 7.036857 11.422988 3.841665 2.131436 3.411932 1.081930 2.170182 9.752553 6.758527 5.738513 4.328124 0.000000 12.656204 13.142856 9.703487 13.773961 4.489730 4.481408 6.083629 8.223004 8.254130 6.160556 9.654226 3.899031 10.312149 10.561671 11.700192 11.919185 5.398380 7.581279 12.442327 3.367734 3.374723 2.145556 2.145758 1.082996 10.304864 7.788039 5.857943 2.506540 2.503189 0.000000 C14H6Cl2F4N2O2 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4285,2.7703,.466;4.9351,-2.5601,-.4076;1.5452,2.145,.3371;5.8418,.2082,.0568;-4.0694,-1.8697,1.3231;-4.1701,2.0306,-1.3397;-1.9619,1.2411,.1924;-.1138,-2.4236,-.4206;.317,-.1867,-.0596;-1.8747,-1.008,-.2161;1.7185,-.1749,-.044;-4.0337,.0933,.0062;2.3325,1.0658,.1663;2.5365,-1.2947,-.2209;3.7125,1.2136,.2029;3.9206,-1.1582,-.186;-2.5349,.1802,.0126;-.4795,-1.2793,-.2403;4.5107,.0829,.024;-4.7562,-.8944,.6807;-4.7972,1.0734,-.6411;-6.1381,-.9234,.7394;-6.1824,1.0774,-.6219;-6.8488,.0755,.0788;2.0934,-2.2637,-.3841;-.1688,.7,.0815;-2.4159,-1.8551,-.3217;-6.6288,-1.712,1.294;-6.7121,1.8574,-1.1524;-7.9314,.0711,.108; 0.4473169 0.0798049 0.0698709 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= 580 RedAO= T EigKep= 1.49D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.27D-07 NBFU= 578 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= 580 579 579 579 580 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.25959476437 -2117.25959476 1 2.110946314121e+03 -9.484345547022e+03 3.013087423634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323880224 LenY= 11323514804 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 3.9686 312.41 0.1246 0.000 95 96 0.70417 -2117.11375036 2 Singlet-A 4.4566 278.20 0.0029 0.000 94 96 0.65409 94 99 0.11165 95 98 0.19760 95 99 0.12178 3 Singlet-A 4.7677 260.05 0.0821 0.000 88 96 -0.20322 91 96 0.35747 92 96 -0.23102 92 97 -0.11816 93 96 0.36488 94 96 0.11283 94 99 -0.10017 95 98 -0.25972 4 Singlet-A 4.7870 259.00 0.0283 0.000 91 96 0.13551 93 96 0.28823 94 96 -0.23075 94 98 -0.13856 94 99 0.20814 94 101 -0.11707 95 98 0.45195 95 99 0.19630 5 Singlet-A 4.8032 258.13 0.0157 0.000 88 96 0.17772 91 96 -0.34958 92 96 0.24542 92 97 -0.16507 93 96 0.46693 6 Singlet-A 4.9991 248.01 0.0003 0.000 95 100 0.69689 7 Singlet-A 5.1019 243.02 0.0016 0.000 95 97 0.69807 8 Singlet-A 5.1540 240.56 0.3202 0.000 88 96 0.12493 91 96 0.35725 92 96 0.40024 94 98 0.12969 95 98 0.17413 95 99 -0.32365 9 Singlet-A 5.2511 236.11 0.0511 0.000 88 96 0.21067 91 96 0.23630 92 96 0.22251 94 98 -0.22021 95 98 -0.27284 95 99 0.44021 10 Singlet-A 5.4164 228.91 0.0000 0.000 94 100 0.69656 PT10263.500S 2024-08-22T20:37:24.000 -101.57963 -101.57049 -24.73414 -24.72455 -24.72314 -24.71776 -19.14618 -19.12627 -14.39336 -14.38286 -10.34444 -10.33721 -10.31263 -10.31023 -10.29748 -10.29708 -10.27169 -10.26431 -10.26415 -10.24209 -10.23176 -10.22201 -10.22010 -10.21121 -9.49388 -9.48489 -7.25912 -7.24990 -7.24851 -7.24790 -7.23958 -7.23910 -1.27450 -1.26679 -1.26599 -1.26109 -1.10957 -1.08693 -0.98502 -0.96468 -0.92960 -0.91687 -0.89891 -0.85199 -0.82156 -0.79871 -0.78289 -0.76431 -0.72054 -0.68873 -0.67332 -0.66211 -0.65337 -0.61837 -0.60883 -0.60384 -0.59206 -0.57549 -0.56679 -0.55327 -0.54330 -0.53368 -0.52070 -0.51919 -0.51648 -0.50994 -0.50286 -0.49817 -0.49159 -0.48404 -0.48044 -0.47798 -0.46994 -0.46405 -0.44653 -0.44614 -0.43360 -0.42140 -0.41979 -0.41246 -0.41090 -0.40686 -0.39848 -0.38335 -0.37092 -0.34120 -0.33180 -0.32698 -0.32143 -0.31578 -0.30815 -0.30292 -0.29162 -0.26952 -0.25144 -0.08877 -0.05018 -0.04984 -0.04289 -0.03237 -0.01802 -0.01510 -0.01084 0.00755 0.01283 0.01341 0.02325 0.02753 0.02915 0.03487 0.03735 0.03947 0.04556 0.05231 0.05502 0.05754 0.06030 0.06312 0.06977 0.07748 0.07867 0.08058 0.08688 0.08915 0.09173 0.09478 0.09788 0.10165 0.10371 0.10728 0.11037 0.11390 0.11539 0.11911 0.12651 0.13141 0.13244 0.13338 0.14014 0.14075 0.14366 0.15117 0.15246 0.15404 0.15867 0.16170 0.16547 0.16676 0.16900 0.17163 0.17361 0.17464 0.17727 0.18337 0.18577 0.18834 0.19298 0.19315 0.19742 0.20235 0.20367 0.20723 0.21013 0.21278 0.21975 0.22310 0.22550 0.23048 0.23324 0.23665 0.23788 0.24019 0.24631 0.25047 0.25387 0.25589 0.25774 0.25842 0.26720 0.27088 0.27465 0.27640 0.28237 0.28871 0.29425 0.29816 0.30533 0.31025 0.31479 0.31681 0.32105 0.32276 0.33111 0.33701 0.33875 0.34337 0.34409 0.34958 0.35217 0.35341 0.35382 0.35864 0.36480 0.36852 0.37374 0.37541 0.37777 0.38131 0.38788 0.39413 0.40507 0.40974 0.41279 0.41586 0.42449 0.43013 0.43384 0.44549 0.45166 0.45407 0.46105 0.46609 0.46665 0.47406 0.47798 0.48753 0.49526 0.50296 0.50712 0.50894 0.51309 0.51871 0.52051 0.53108 0.53538 0.54205 0.54979 0.56926 0.57171 0.57630 0.58236 0.58776 0.59090 0.59696 0.60043 0.60839 0.61183 0.62026 0.62317 0.62944 0.64877 0.65174 0.65764 0.65944 0.67412 0.67940 0.68369 0.68460 0.68781 0.69419 0.70472 0.71079 0.71957 0.72880 0.73536 0.74219 0.74890 0.77885 0.78939 0.80150 0.80558 0.81074 0.81887 0.83083 0.83248 0.83378 0.83871 0.84176 0.84605 0.84866 0.85054 0.85366 0.86046 0.87153 0.88210 0.89006 0.89657 0.90086 0.90578 0.91591 0.92198 0.94245 0.94485 0.95307 0.95581 0.95742 0.97134 0.98581 0.99384 0.99705 1.00347 1.00899 1.01817 1.01881 1.02132 1.03819 1.05677 1.06019 1.07339 1.08707 1.11314 1.12342 1.13409 1.14920 1.15828 1.16358 1.16556 1.17021 1.17964 1.18630 1.19877 1.21321 1.21990 1.22533 1.23293 1.23722 1.24748 1.25687 1.26735 1.27845 1.28346 1.28932 1.30911 1.31918 1.35807 1.37998 1.39343 1.41095 1.41878 1.42351 1.42650 1.43048 1.43521 1.44585 1.45693 1.45874 1.47224 1.47858 1.48974 1.50425 1.51593 1.52590 1.52882 1.53706 1.54228 1.54696 1.55395 1.55729 1.56594 1.57092 1.59770 1.61562 1.61833 1.62428 1.63091 1.64360 1.64740 1.65281 1.67887 1.70691 1.71887 1.72385 1.74175 1.74534 1.75810 1.76512 1.79563 1.80496 1.81966 1.83775 1.84214 1.84701 1.85809 1.86246 1.86925 1.87085 1.87628 1.89962 1.91562 1.93056 1.93198 1.94478 1.96626 1.96773 1.99384 2.00380 2.01475 2.01735 2.04260 2.05249 2.06043 2.08803 2.12153 2.12991 2.13926 2.14776 2.18845 2.19805 2.22095 2.23083 2.25575 2.26091 2.26807 2.27034 2.27770 2.28348 2.29131 2.29643 2.31421 2.34094 2.35427 2.38845 2.40398 2.41689 2.42120 2.43344 2.44770 2.46445 2.50537 2.55514 2.57449 2.59954 2.60180 2.62068 2.63960 2.65534 2.66196 2.68147 2.68867 2.69235 2.71202 2.72012 2.72479 2.72740 2.73999 2.74337 2.75411 2.75790 2.77819 2.79496 2.81668 2.84137 2.84766 2.85920 2.87771 2.89422 2.91282 2.91801 2.92993 2.93778 2.96573 3.01694 3.04491 3.04599 3.06312 3.08765 3.10979 3.13019 3.13189 3.14301 3.15443 3.17905 3.20472 3.23969 3.26160 3.30532 3.31376 3.32886 3.34631 3.36030 3.36315 3.38630 3.45359 3.49809 3.53139 3.56135 3.59028 3.59793 3.63990 3.66752 3.69615 3.75633 3.75764 3.76351 3.76485 3.76732 3.77790 3.81563 3.83851 3.84721 3.86294 3.87745 3.89117 3.94021 3.95561 3.96034 3.97049 3.97421 3.98250 3.99800 4.00708 4.06982 4.07846 4.08990 4.09250 4.10865 4.11813 4.26792 4.66891 4.78790 4.79649 4.82642 4.83944 4.85606 4.86388 4.87977 4.96022 5.04769 5.06495 5.17129 5.26959 5.33080 5.75226 5.83788 6.29300 6.30612 6.32196 6.32354 6.44048 6.45030 6.45848 6.47368 6.69866 6.70339 6.76455 6.77965 9.77212 9.79150 23.39975 23.48743 23.81728 23.82294 23.82420 23.84165 23.88255 23.91887 23.96783 23.99280 24.00644 24.04192 24.09690 24.14217 25.81636 25.83761 26.11290 26.21778 26.61375 26.73262 35.57454 35.63943 49.99918 50.02651 66.76808 66.78173 66.78397 66.78701 215.76410 215.78661 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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H 0.369728 0.376930 -0.159631 -0.129155 -0.156015 -0.132736 -0.293195 -0.335746 -0.362901 -0.222526 -0.487511 2.181419 -1.051267 0.106841 1.355973 1.167047 -0.286077 0.483248 -1.778436 -1.256089 -1.070841 0.327048 0.339963 -0.341979 0.208327 0.370434 0.330425 0.146560 0.147278 0.152880 -0.00000 -7.5371 -0.5627 -0.0863 7.5585 -116.9115 -158.6856 -148.5729 4.8324 0.4101 -1.4169 24.4785 -17.2956 -7.1829 4.8324 0.4101 -1.4169 -413.8811 24.6282 2.8062 7.3823 0.1263 2.6013 12.1277 5.9830 1.8459 6.8011 -12745.4870 -2340.3426 -381.1548 17.2462 -21.3354 46.5066 -16.0151 8.8386 -19.2088 -2747.8684 -2532.9773 -456.6493 -80.7554 7.5934 14.4378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum TeflubenzuronCONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2117.2595948 RMSD=3.427e-09 PG=C01 [X(C14H6Cl2F4N2O2)] 0 4.3508426932 -2.7552035943 -0.4041772416 0 4.8461285128 2.5946954629 0.34851753 0 1.4662228933 -2.1336087866 -0.2865350199 0 5.7587304317 -0.1813428015 -0.0542298344 0 -4.1584079379 1.8450897276 -1.3572367638 0 -4.2476679774 -1.9944129634 1.3929533075 0 -2.0427345346 -1.2346242016 -0.1587670854 0 -0.2023888442 2.447124794 0.3696108677 0 0.2331715339 0.2036791301 0.0587255717 0 -1.9602953625 1.0232732327 0.1988111798 0 1.6346759973 0.1946316245 0.0419603011 0 -4.1170001113 -0.0875729924 0.0035981657 0 2.2513062586 -1.0491030296 -0.1409150429 0 2.4502177857 1.3199629352 0.1928052098 0 3.6315984865 -1.1945635535 -0.175517222 0 3.8346465981 1.1858385624 0.1595828646 0 -2.6180142151 -0.1712026045 -0.0023924017 0 -0.5656522836 1.2982828602 0.2155564975 0 4.4273344206 -0.0583082877 -0.0229367682 0 -4.8423969094 0.8830299461 -0.6923194938 0 -4.8776411256 -1.0545891272 0.6735961572 0 -6.2243971121 0.9075576806 -0.7502869117 0 -6.2628044658 -1.0621126991 0.6557861682 0 -6.9321444254 -0.0777943572 -0.0666265881 0 2.0051347875 2.2914668316 0.3345470969 0 -0.2507746824 -0.6870970049 -0.0618990331 0 -2.5032824508 1.8713245071 0.2858273493 0 -6.7174213643 1.6823754815 -1.3220341503 0 -6.7903091961 -1.8311469637 1.2043280859 0 -8.0147716367 -0.0765098473 -0.0948627808 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C14H6Cl2F4N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3508,-2.7552,-.4042;4.8461,2.5947,.3485;1.4662,-2.1336,-.2865;5.7587,-.1813,-.0542;-4.1584,1.8451,-1.3572;-4.2477,-1.9944,1.393;-2.0427,-1.2346,-.1588;-.2024,2.4471,.3696;.2332,.2037,.0587;-1.9603,1.0233,.1988;1.6347,.1946,.042;-4.117,-.0876,.0036;2.2513,-1.0491,-.1409;2.4502,1.32,.1928;3.6316,-1.1946,-.1755;3.8346,1.1858,.1596;-2.618,-.1712,-.0024;-.5657,1.2983,.2156;4.4273,-.0583,-.0229;-4.8424,.883,-.6923;-4.8776,-1.0546,.6736;-6.2244,.9076,-.7503;-6.2628,-1.0621,.6558;-6.9321,-.0778,-.0666;2.0051,2.2915,.3345;-.2508,-.6871,-.0619;-2.5033,1.8713,.2858;-6.7174,1.6824,-1.322;-6.7903,-1.8311,1.2043;-8.0148,-.0765,-.0949; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Teflubenzuron CONF1 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 35 35 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1150 A 1006 A 1006 1492 1150 95 95 2243.0837966747 30 30 30 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 -0.0315821717 0.000000 5.425244 0.000000 2.953176 5.846701 0.000000 2.954551 2.949820 4.721327 0.000000 9.719998 9.195280 6.972296 10.205581 0.000000 8.817192 10.239526 5.957231 10.271785 4.723695 0.000000 6.576490 7.897940 3.624539 7.872940 3.923906 2.801222 0.000000 6.956643 5.050718 4.919137 6.528662 4.358272 6.094159 4.149859 0.000000 5.091609 5.203875 2.665058 5.540108 4.897463 5.166207 2.701068 2.306385 0.000000 7.380443 6.987073 4.684281 7.816552 2.815736 3.970451 2.287523 2.268647 2.345774 0.000000 4.034616 4.020909 2.357327 4.142274 6.183978 6.420208 3.950495 2.925045 1.401634 3.692569 0.000000 8.887457 9.362222 5.953387 9.876345 2.364058 2.362926 2.375851 4.677910 4.360259 2.433817 5.758723 0.000000 2.718113 4.499990 1.346742 3.614215 7.137242 6.744111 4.298084 4.301728 2.383734 4.706139 1.400197 6.442108 0.000000 4.536050 2.718378 3.622868 3.641593 6.808254 7.568825 5.180361 2.887573 2.485832 4.420485 1.397939 6.719026 2.400710 0.000000 1.733550 4.013500 2.362834 2.359241 8.445126 8.073580 5.674499 5.315874 3.682290 6.027288 2.442306 7.829322 1.388367 2.802528 0.000000 4.014486 1.744612 4.102095 2.370021 8.162369 8.772629 6.364244 4.234691 3.734358 5.797354 2.415822 8.054477 2.755400 1.391307 2.412433 0.000000 7.443350 7.967858 4.540129 8.376911 2.876430 2.815467 1.219125 3.581797 2.876375 1.378350 4.268627 1.501329 4.949766 5.286649 6.335211 6.595804 0.000000 6.402089 5.566483 4.019763 6.500761 3.959870 5.077928 2.955928 1.214714 1.364138 1.421598 2.467717 3.818062 3.684094 3.016034 4.897360 4.402091 2.533590 0.000000 2.724782 2.711419 3.625540 1.337435 8.894844 9.000495 6.577535 5.278790 4.203131 6.482346 2.804841 8.544426 2.393886 2.419745 1.395547 1.390142 7.046283 5.179492 0.000000 9.891179 9.893466 7.004531 10.673516 1.354812 3.603019 3.550668 5.010366 5.175614 3.019982 6.554810 1.397345 7.372775 7.359116 8.740256 8.724019 2.556420 4.391722 9.341419 0.000000 9.445560 10.391085 6.506208 10.696948 3.612439 1.340750 2.960057 5.849136 5.299218 3.613010 6.661065 1.400926 7.175329 7.717977 8.552646 9.010421 2.518580 4.933463 9.384045 2.370936 0.000000 11.196933 11.252126 8.283079 12.052616 2.348545 4.113681 4.735519 6.315776 6.546002 4.369982 7.931012 2.449439 8.719943 8.735470 10.094054 10.103943 3.837847 5.753861 10.720136 1.383433 2.773304 0.000000 10.799981 11.699361 7.859640 12.074650 4.114921 2.339524 4.301424 7.008943 6.645029 4.803045 8.020373 2.445312 8.551315 9.044633 9.930147 10.356545 3.809385 6.182460 10.758595 2.760168 1.385298 2.420355 0.000000 11.601218 12.084795 8.649122 12.691303 3.613416 3.606967 5.025244 7.201051 7.171938 5.099224 8.571839 2.816037 9.234973 9.489455 10.623168 10.843050 4.315619 6.519619 11.359580 2.383636 2.392288 1.392557 1.392400 0.000000 5.613995 2.857164 4.500829 4.511698 6.407078 7.654184 5.390911 2.213283 2.752233 4.165498 2.149317 6.576465 3.383204 1.077965 3.880458 2.144794 5.248979 2.758536 3.393566 7.065893 7.660525 8.415299 8.927962 9.254691 0.000000 5.056590 6.075938 2.256311 6.030754 4.833163 4.449812 1.876243 3.164157 1.020900 2.432241 2.084024 3.912981 2.529368 3.374689 3.917046 4.499734 2.423533 2.029252 4.720339 4.893437 4.699351 6.221010 6.066318 6.709096 3.757411 0.000000 8.298187 7.385190 5.667809 8.519973 2.332335 4.383211 3.171228 2.373326 3.212600 1.010741 4.471406 2.553628 5.596170 4.984959 6.873811 6.376141 2.065950 2.021812 7.200852 2.721204 3.787996 3.981089 4.782879 4.851609 4.528214 3.426401 0.000000 11.959977 11.719162 9.088786 12.678136 2.564423 5.195153 5.631587 6.774375 7.239046 5.037622 8.592520 3.413533 9.449555 9.299015 10.802476 10.667140 4.688533 6.352635 11.354436 2.133357 3.854647 1.081809 3.413307 2.172637 8.899339 7.001418 4.514409 0.000000 11.294531 12.479069 8.395503 12.719442 5.196464 2.554850 4.975272 7.899434 7.401500 5.699808 8.742726 3.410042 9.174534 9.815295 10.532111 11.094295 4.649692 7.036857 11.422988 3.841665 2.131436 3.411932 1.081930 2.170182 9.752553 6.758527 5.738513 4.328124 0.000000 12.656204 13.142856 9.703487 13.773961 4.489730 4.481408 6.083629 8.223004 8.254130 6.160556 9.654226 3.899031 10.312149 10.561671 11.700192 11.919185 5.398380 7.581279 12.442327 3.367734 3.374723 2.145556 2.145758 1.082996 10.304864 7.788039 5.857943 2.506540 2.503189 0.000000 C14H6Cl2F4N2O2 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 0 375.0616127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;6;9;10;7;8;25;26;27;28;29;30/rA:30nCl0Cl0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4285,2.7703,.466;4.9351,-2.5601,-.4076;1.5452,2.145,.3371;5.8418,.2082,.0568;-4.0694,-1.8697,1.3231;-4.1701,2.0306,-1.3397;-1.9619,1.2411,.1924;-.1138,-2.4236,-.4206;.317,-.1867,-.0596;-1.8747,-1.008,-.2161;1.7185,-.1749,-.044;-4.0337,.0933,.0062;2.3325,1.0658,.1663;2.5365,-1.2947,-.2209;3.7125,1.2136,.2029;3.9206,-1.1582,-.186;-2.5349,.1802,.0126;-.4795,-1.2793,-.2403;4.5107,.0829,.024;-4.7562,-.8944,.6807;-4.7972,1.0734,-.6411;-6.1381,-.9234,.7394;-6.1824,1.0774,-.6219;-6.8488,.0755,.0788;2.0934,-2.2637,-.3841;-.1688,.7,.0815;-2.4159,-1.8551,-.3217;-6.6288,-1.712,1.294;-6.7121,1.8574,-1.1524;-7.9314,.0711,.108; 0.4473169 0.0798049 0.0698709 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= 1006 RedAO= T EigKep= 1.08D-06 NBF= 1006 NBsUse= 1002 1.00D-06 EigRej= 9.38D-07 NBFU= 1002 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1092 1092 1092 1092 1092 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2117.26177288150 -2117.35229434362 -0.090521462123 -2117.35190679741 0.000387546216 -2117.35304468854 -0.001137891132 -2117.35311764116 -0.000072952616 -2117.35312462523 -0.000006984077 -2117.35312661554 -0.000001990310 -2117.35312673078 -0.000000115236 -2117.35312675111 -0.000000020334 -2117.35312675230 -0.000000001191 -2117.35312675230 0.000000000005 -2117.35312675226 0.000000000042 -2117.35312675236 -0.000000000108 -2117.35312675 13 2.110491374788e+03 -9.484640643682e+03 3.013743927639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321956708 LenY= 11320633058 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. PT11888.400S 2024-08-22T21:02:23.000 -101.57683 -101.56746 -24.73338 -24.72362 -24.72273 -24.71687 -19.14349 -19.12351 -14.39018 -14.37937 -10.33960 -10.33284 -10.30927 -10.30687 -10.29365 -10.29306 -10.26757 -10.26023 -10.25981 -10.23873 -10.22888 -10.21871 -10.21682 -10.20772 -9.49121 -9.48199 -7.25565 -7.24627 -7.24623 -7.24566 -7.23710 -7.23662 -1.27064 -1.26319 -1.26186 -1.25695 -1.10416 -1.08138 -0.98046 -0.96055 -0.92486 -0.91305 -0.89439 -0.84788 -0.81796 -0.79541 -0.77884 -0.76063 -0.71673 -0.68493 -0.67029 -0.65865 -0.64987 -0.61470 -0.60572 -0.60058 -0.58925 -0.57249 -0.56365 -0.55000 -0.53985 -0.53096 -0.51812 -0.51692 -0.51511 -0.50693 -0.50202 -0.49688 -0.48978 -0.48156 -0.47887 -0.47483 -0.46687 -0.46154 -0.44378 -0.44322 -0.43135 -0.41911 -0.41738 -0.41064 -0.40837 -0.40363 -0.39698 -0.38204 -0.36921 -0.33971 -0.33005 -0.32467 -0.31989 -0.31422 -0.30566 -0.30095 -0.28964 -0.26742 -0.24910 -0.08715 -0.04916 -0.04851 -0.04173 -0.03164 -0.01658 -0.01509 -0.01067 0.00558 0.01199 0.01264 0.02255 0.02642 0.02843 0.03517 0.03536 0.03919 0.04515 0.05108 0.05440 0.05659 0.05903 0.06189 0.06907 0.07648 0.07765 0.07997 0.08588 0.08849 0.09119 0.09431 0.09907 0.10050 0.10241 0.10419 0.10971 0.11114 0.11418 0.11729 0.12444 0.12870 0.12994 0.13098 0.13816 0.13884 0.14315 0.14913 0.15004 0.15130 0.15620 0.15960 0.16292 0.16376 0.16529 0.16832 0.17032 0.17163 0.17431 0.17895 0.18141 0.18173 0.18741 0.18859 0.19144 0.19514 0.19942 0.20123 0.20364 0.20846 0.21192 0.21615 0.21797 0.22017 0.22381 0.22848 0.23142 0.23382 0.23914 0.24238 0.24436 0.25031 0.25307 0.25609 0.26056 0.26256 0.26784 0.26902 0.27258 0.27340 0.27930 0.28245 0.28456 0.29063 0.29226 0.29281 0.29896 0.30444 0.30778 0.30809 0.31170 0.31540 0.31720 0.32091 0.32325 0.32547 0.32749 0.33333 0.33741 0.34190 0.34355 0.34989 0.35075 0.35421 0.35625 0.35991 0.36137 0.36442 0.36800 0.36932 0.37179 0.37431 0.37935 0.38391 0.38840 0.38933 0.39153 0.39728 0.39970 0.40479 0.40684 0.41352 0.41541 0.41945 0.42281 0.42523 0.42864 0.43117 0.43603 0.43983 0.44513 0.45179 0.45467 0.45581 0.46288 0.46606 0.47080 0.47984 0.48360 0.48811 0.49059 0.50020 0.50446 0.50647 0.50977 0.51353 0.52420 0.52549 0.53190 0.53373 0.53627 0.53767 0.54509 0.54893 0.55162 0.55655 0.55795 0.56007 0.56967 0.57034 0.57653 0.57870 0.58135 0.58741 0.58975 0.59426 0.59678 0.59934 0.60060 0.60293 0.60647 0.61157 0.61704 0.62511 0.62761 0.63010 0.63647 0.64173 0.64838 0.65074 0.65496 0.66185 0.66615 0.66938 0.67305 0.67923 0.68510 0.68708 0.69188 0.69587 0.70270 0.71252 0.71818 0.72157 0.72639 0.73575 0.74211 0.74372 0.75035 0.75276 0.76054 0.76448 0.76780 0.77505 0.78363 0.78796 0.79409 0.79492 0.80335 0.80764 0.81447 0.83324 0.83480 0.83753 0.84061 0.85201 0.86088 0.86655 0.86973 0.87854 0.89662 0.90075 0.91113 0.91769 0.92789 0.93802 0.94256 0.95393 0.95724 0.96355 0.96754 0.97208 0.98074 0.98604 0.99277 0.99900 1.01020 1.01307 1.01911 1.02573 1.03458 1.03943 1.04526 1.06310 1.06577 1.07383 1.07907 1.08363 1.08417 1.08667 1.09774 1.10467 1.10650 1.11104 1.11728 1.12335 1.12767 1.13070 1.13471 1.13637 1.13927 1.14434 1.14624 1.15582 1.15721 1.16434 1.16829 1.17302 1.17715 1.17922 1.18383 1.19288 1.19520 1.19882 1.20720 1.20997 1.22040 1.22608 1.22966 1.23386 1.23955 1.24954 1.25326 1.25753 1.25980 1.26608 1.26803 1.27457 1.28113 1.28141 1.28632 1.29144 1.29377 1.30055 1.30259 1.30475 1.30929 1.31555 1.32447 1.32668 1.32982 1.33587 1.33994 1.34520 1.35357 1.35835 1.36111 1.36707 1.37568 1.37812 1.38310 1.38858 1.39199 1.39942 1.40158 1.40314 1.41542 1.41680 1.42325 1.42893 1.43829 1.44185 1.44619 1.45027 1.45330 1.46404 1.46706 1.47310 1.47540 1.48281 1.48480 1.48904 1.49514 1.49972 1.50335 1.50773 1.51196 1.51672 1.51808 1.52266 1.52560 1.52990 1.54352 1.54457 1.54640 1.55352 1.55537 1.56284 1.57799 1.58077 1.59215 1.59654 1.60945 1.62235 1.63148 1.64349 1.65661 1.67133 1.67434 1.69479 1.70110 1.70687 1.70985 1.72288 1.72976 1.74676 1.75530 1.76656 1.78048 1.79215 1.80399 1.80888 1.81842 1.82225 1.83540 1.84249 1.85214 1.86278 1.87517 1.87686 1.88684 1.89474 1.89631 1.91210 1.91270 1.92778 1.93192 1.94401 1.95610 1.96710 1.97368 1.98406 1.98887 1.99288 1.99538 2.00360 2.01860 2.02359 2.03485 2.04673 2.05602 2.07282 2.08127 2.08680 2.10489 2.10581 2.10911 2.11708 2.12902 2.13561 2.14581 2.15526 2.16572 2.18942 2.19486 2.19761 2.20034 2.20656 2.21686 2.21761 2.24743 2.25290 2.25543 2.27440 2.28142 2.28981 2.30196 2.30440 2.31231 2.31384 2.33255 2.34288 2.35487 2.35732 2.37111 2.37630 2.39304 2.41287 2.42028 2.42765 2.44942 2.45612 2.47489 2.48076 2.48432 2.51451 2.55019 2.55848 2.56512 2.57055 2.58314 2.59011 2.60797 2.61585 2.63465 2.64379 2.64443 2.66042 2.67790 2.69812 2.70515 2.72340 2.73016 2.73394 2.74606 2.74747 2.76599 2.77054 2.77650 2.78981 2.79228 2.79453 2.79852 2.81123 2.82701 2.83892 2.84173 2.84525 2.85536 2.85794 2.86550 2.87372 2.87998 2.88441 2.89389 2.89956 2.91488 2.92269 2.92828 2.93085 2.93904 2.94982 2.95747 2.97627 3.00071 3.00677 3.01708 3.01888 3.02465 3.04109 3.05555 3.06027 3.08010 3.08699 3.09108 3.11136 3.11784 3.12080 3.13907 3.15255 3.15542 3.16263 3.17157 3.19069 3.19934 3.20209 3.20407 3.22147 3.22443 3.23763 3.26165 3.26717 3.28347 3.28636 3.29180 3.31222 3.31592 3.32891 3.33985 3.34608 3.34913 3.35367 3.35929 3.36904 3.38075 3.39113 3.40594 3.40887 3.41985 3.42804 3.43411 3.44395 3.45948 3.46533 3.48388 3.49367 3.51716 3.52184 3.53285 3.55731 3.56005 3.57057 3.59433 3.59611 3.61039 3.61903 3.63136 3.64203 3.65204 3.65755 3.66679 3.67117 3.67800 3.70920 3.71366 3.72659 3.73645 3.74596 3.74845 3.76029 3.76262 3.78028 3.78588 3.81021 3.84054 3.85469 3.88039 3.89984 3.90194 3.94091 3.94364 3.97665 3.98773 3.99909 4.00857 4.03462 4.04501 4.06062 4.07460 4.08940 4.10723 4.12501 4.12811 4.13129 4.14155 4.17801 4.18204 4.18996 4.19755 4.21296 4.21921 4.23839 4.23859 4.24942 4.26421 4.27153 4.29297 4.30305 4.31040 4.31723 4.32540 4.33460 4.35426 4.36144 4.38263 4.39078 4.41726 4.43694 4.44838 4.45765 4.48669 4.49768 4.50944 4.53832 4.55176 4.56733 4.61322 4.61508 4.62161 4.62934 4.63553 4.65595 4.67172 4.67859 4.69261 4.69690 4.70430 4.71090 4.73249 4.73496 4.73715 4.74466 4.75085 4.75833 4.76317 4.77645 4.78439 4.79669 4.80692 4.81703 4.84281 4.86839 4.89190 4.91782 4.93954 4.94915 4.95362 5.00108 5.02164 5.02963 5.05854 5.09335 5.12211 5.13671 5.13964 5.14866 5.15768 5.16213 5.18004 5.19964 5.20699 5.21833 5.24353 5.25899 5.25980 5.26747 5.27651 5.28497 5.29319 5.31022 5.33666 5.34481 5.35089 5.38994 5.46347 5.48090 5.54946 5.58592 5.59450 5.62289 5.63703 5.65594 5.66297 5.71707 5.77311 5.79438 5.82287 5.85556 5.87276 5.87854 5.91430 5.96092 6.03091 6.07169 6.08542 6.26299 6.27998 6.31634 6.36178 6.41920 6.42460 6.43230 6.44916 6.45865 6.46544 6.48754 6.60142 6.60316 6.60900 6.61167 6.62173 6.62503 6.64618 6.65450 6.70621 6.71738 6.71938 6.73423 6.73600 6.74653 6.75076 6.75819 6.75824 6.78402 6.81523 6.83108 6.85283 6.85433 6.87219 6.88816 6.88934 6.90336 6.90875 6.91419 6.92847 6.93124 6.95932 7.04574 7.06332 7.08537 7.11884 7.12243 7.12907 7.17236 7.20342 7.20876 7.21651 7.22761 7.24020 7.24505 7.25946 7.26585 7.28809 7.29729 7.30247 7.31080 7.31785 7.32184 7.33774 7.35548 7.35849 7.38532 7.42321 7.42438 7.43881 7.48562 7.49279 7.49931 7.50874 7.52446 7.55680 7.56095 7.57079 7.57876 7.59602 7.61423 7.62424 7.63965 7.64999 7.67182 7.70886 7.72161 7.73047 7.73205 7.73830 7.73961 7.80344 7.81018 7.91067 7.91358 7.93680 7.94112 7.97755 8.03944 8.06033 8.06734 8.12384 8.15991 8.18069 8.20485 8.23750 8.28177 8.29767 8.31250 8.32605 8.35569 8.38378 8.45749 8.48404 8.49888 8.77127 8.83623 8.87002 8.97230 9.33476 9.34419 10.04044 10.15413 10.30734 10.33416 10.53815 10.62559 10.76347 10.82427 11.08634 11.25810 11.37704 11.47726 14.37880 14.39794 14.47843 14.48921 14.65315 14.67382 14.84884 14.88262 15.06936 15.09717 19.30769 19.30791 19.32758 19.32782 19.34127 19.34210 19.35232 19.35996 19.36400 19.37611 19.37703 19.38369 19.47165 19.47782 19.47936 19.49155 19.71646 19.72681 19.74481 19.75644 23.98549 24.05847 24.87811 24.91363 24.96281 24.96739 25.09176 25.17694 25.32563 25.33598 25.35223 25.39156 25.73164 25.75946 26.01871 26.14984 26.96763 27.27115 28.16877 28.29106 36.08001 36.14464 50.43711 50.47903 67.00489 67.01274 67.01645 67.02506 216.04648 216.17359 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 Cl Cl F F F F O O N N C C C C C C C C C C C C C C H H H H H H -0.186374 -0.222896 -0.559014 -0.499026 -0.548508 -0.538042 -0.741990 -0.758292 -1.037609 -0.830721 0.613644 1.537678 -0.093787 -0.144429 1.517834 0.921212 0.771842 1.438200 -1.128388 -0.190635 -0.281498 -0.213215 -0.126881 -0.000052 0.202067 0.391755 0.251878 0.156423 0.154640 0.144185 -0.00000 -7.3557 -0.4540 -0.0517 7.3699 -117.1627 -157.6705 -147.6735 4.8750 0.3501 -1.5895 23.6729 -16.8349 -6.8380 4.8750 0.3501 -1.5895 -394.4365 25.3598 2.8884 5.8735 0.7320 2.9935 11.9298 5.8945 1.9916 6.9067 -12751.9528 -2330.8497 -377.8149 21.8978 -21.0664 46.1866 -17.9249 8.5568 -19.8541 -2745.1476 -2521.6626 -453.4547 -81.0620 7.2447 14.9305 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-08-22T00:00:00.000 0 Single Point Teflubenzuron CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2117.3531268 RMSD=3.168e-09 Dipole=-2.8943313,0.1724888,0.0191913 Quadrupole=17.616078,-12.5820843,-5.0339937,-3.5622057,-0.1986474,-1.0098638 PG=C01 [X(C14H6Cl2F4N2O2)] 0 4.3508426932 -2.7552035943 -0.4041772416 0 4.8461285128 2.5946954629 0.34851753 0 1.4662228933 -2.1336087866 -0.2865350199 0 5.7587304317 -0.1813428015 -0.0542298344 0 -4.1584079379 1.8450897276 -1.3572367638 0 -4.2476679774 -1.9944129634 1.3929533075 0 -2.0427345346 -1.2346242016 -0.1587670854 0 -0.2023888442 2.447124794 0.3696108677 0 0.2331715339 0.2036791301 0.0587255717 0 -1.9602953625 1.0232732327 0.1988111798 0 1.6346759973 0.1946316245 0.0419603011 0 -4.1170001113 -0.0875729924 0.0035981657 0 2.2513062586 -1.0491030296 -0.1409150429 0 2.4502177857 1.3199629352 0.1928052098 0 3.6315984865 -1.1945635535 -0.175517222 0 3.8346465981 1.1858385624 0.1595828646 0 -2.6180142151 -0.1712026045 -0.0023924017 0 -0.5656522836 1.2982828602 0.2155564975 0 4.4273344206 -0.0583082877 -0.0229367682 0 -4.8423969094 0.8830299461 -0.6923194938 0 -4.8776411256 -1.0545891272 0.6735961572 0 -6.2243971121 0.9075576806 -0.7502869117 0 -6.2628044658 -1.0621126991 0.6557861682 0 -6.9321444254 -0.0777943572 -0.0666265881 0 2.0051347875 2.2914668316 0.3345470969 0 -0.2507746824 -0.6870970049 -0.0618990331 0 -2.5032824508 1.8713245071 0.2858273493 0 -6.7174213643 1.6823754815 -1.3220341503 0 -6.7903091961 -1.8311469637 1.2043280859 0 -8.0147716367 -0.0765098473 -0.0948627808