AMS 2021.101 r94406 2021-05-14 2023-02-20T11:40:10.000 GEOMETRY OPTIMIZATION FREQUENCIES DFT B3LYP == Not Default == 128.910664 Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 429.916947 688.268235 Water DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task TransitionStateSearch Properties NormalModes Yes End System Atoms C -0.75768784692706 1.756370770331928 -0.1741449318706244 adf.R=2.00 Br 1.228132143130244 1.30784569112593 0.9244247424968777 adf.R=2.16 H -0.9231779814485693 2.529634732689371 0.5457639235593467 adf.R=1.30 H -0.1667699672839536 1.956426670342164 -1.042494457185872 adf.R=1.30 H -1.049278499104107 0.7525190146788684 0.05078771754523533 adf.R=1.30 Cl -2.553881229902126 2.160543916222537 -1.170326562817543 adf.R=2.05 End Charge -1 BondOrders 1 3 1.0 1 4 1.0 1 5 1.0 1 6 1.0 End End Engine ADF Basis Type TZP Core None End XC Hybrid B3LYP End Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine 12.000000 78.918337 1.007825 1.007825 1.007825 34.968852 C Br H H H Cl NOSYM -1 SCF CONVERGED 128.910664 0.036477 590.072877 18.701168 615.693806 -420.352095 164.073069 166.298266 168.215917 893.124438 902.432977 1039.110301 1387.899654 1396.572761 3167.288951 3360.143413 3366.253687 C Br H H H Cl 0.815119 -0.179932 0.455912 -0.063654 0.013997 -0.035515 0.123708 -0.030207 0.064857 0.113948 -0.027209 0.072110 0.127165 -0.020570 0.067879 -0.146577 0.032405 -0.082204 -0.195050 -0.090929 0.424778 -0.064056 0.026792 -0.085828 -0.204935 -0.094126 0.429333 -0.189306 -0.094027 0.440470 -0.206889 -0.088315 0.428557 0.228822 -0.021294 0.010511 -0.242806 0.181886 0.350688 0.137106 -0.042405 0.031004 -0.258753 0.186949 0.356396 -0.237764 0.187949 0.360134 -0.249692 0.182672 0.355175 -0.204594 0.017215 -0.221201 0.110566 0.473263 0.032371 -0.042721 -0.037212 -0.021095 0.103105 0.480964 0.029986 0.109802 0.488234 0.033599 0.133425 0.476936 0.038840 0.048489 -0.120104 0.033547 -0.000537 0.000842 0.002032 0.001324 -0.001384 -0.002879 -0.637404 0.140516 -0.361884 0.568043 -0.131768 0.310086 0.073892 -0.019188 0.030289 -0.002934 0.003136 0.006419 -0.001582 -0.001048 0.000275 0.000832 0.003089 -0.001118 0.311791 -0.056788 0.164543 0.431649 -0.085366 0.238709 -0.672143 0.153997 -0.382527 -0.003389 -0.006953 0.001831 -0.030859 0.006545 -0.017140 -0.006978 0.001451 -0.003873 0.478037 -0.105591 0.273466 0.481533 -0.105855 0.262903 0.519450 -0.120585 0.295395 -0.016288 0.004049 -0.009351 0.024549 0.089621 -0.008287 -0.000022 -0.000098 0.000012 -0.311259 -0.389919 0.419920 -0.027925 -0.707274 -0.223216 0.050469 0.050536 -0.100506 -0.000053 -0.000369 0.000045 -0.041442 0.019030 0.081255 0.000030 -0.000027 -0.000105 0.222964 0.360737 -0.236080 -0.069089 -0.323346 -0.027697 0.332092 -0.261674 -0.683293 0.000147 -0.000005 -0.000351 0.001769 -0.001057 -0.000890 -0.000134 0.000031 -0.000073 -0.122217 0.433025 0.381115 0.285411 0.113442 -0.476905 -0.183497 -0.534357 0.106410 0.000280 -0.000057 0.000164 -0.006234 0.090584 0.047360 0.000006 -0.000106 -0.000058 0.161482 -0.565906 -0.500275 0.104354 0.051732 -0.170598 -0.192681 -0.547363 0.116233 0.000018 -0.000252 -0.000136 0.052472 0.043627 -0.076719 -0.000061 -0.000052 0.000091 -0.040134 0.165453 0.133625 -0.398641 -0.154893 0.668681 -0.175979 -0.521760 0.096811 -0.000150 -0.000121 0.000209 2116.751380 12.568608 9.936887 17.037954 0.565253 1.089392 296.183227 9.155004 9.174638 1.199256 13.600883 13.919319 1.000000 298.150000 12.406032 2109.296242 2109.312605 1 NOSYM 298.150000 0.000065 0.000041 0.000012 0.000118 0.001416 0.001416 0.038480 0.041312 0.000005 0.000005 0.000011 0.000021 1 2 3 4 5 6 C Br H H H Cl 0.147188 -0.403750 -0.076816 -0.076829 -0.076800 -0.512992 0.179854 -0.585785 0.005585 0.005135 0.005730 -0.610519 -189.709156 7.860799 57.816586 57.811476 57.792150 7.428145 -0.351017 1.149191 -0.734908 -1.159493 -0.085309 0.000000 -1.181536 1 2 3 4 5 6 C Br H H H Cl 0.546377 -0.694352 -0.047640 -0.047656 -0.047480 -0.709249 -14.856355 14.211140 -19.538604 3.766417 5.637694 11.089938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -13342.310433 -2770.018663 -1746.442811 -1540.060126 -1540.021104 -1540.021077 -278.547772 -256.792454 -242.493147 -194.045316 -193.951627 -193.951546 -177.322515 -177.190377 -177.190132 -68.260125 -68.224015 -68.223798 -68.118680 -68.118326 -20.524414 -19.893682 -18.395100 -12.108550 -12.097148 -8.780822 -7.279084 -7.278839 -6.904329 -6.903812 -6.698013 -1.300239 0.646215 2.383685 2.385100 3.716876 4.738444 4.745274 5.271432 5.425067 5.426537 7.963666 8.055722 8.056783 9.721382 9.722361 9.822472 10.191104 10.192573 11.200317 11.549738 11.554690 13.757338 14.121888 14.125072 15.013222 15.018338 15.183729 20.631898 20.637504 20.849589 22.443030 27.552663 27.564500 30.363212 33.639918 34.314922 36.349704 36.352262 40.563513 40.812334 40.834348 49.944019 49.980074 55.801284 58.060014 58.076477 63.878557 63.880897 64.256250 65.949802 73.163714 73.164775 74.375516 79.879415 79.880911 81.708152 82.206745 82.211398 88.957085 101.103241 119.774183 119.816632 194.355661 246.595962 246.597840 251.649867 370.879007 397.306890 521.943002 521.950158 529.789686 569.496397 569.498927 572.780368 572.785266 578.471971 1498.371097 2624.708149 2624.713265 2635.578774 5690.472929 16860.945642 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -1.181536 -32.151160 -1 GEOMETRY CONVERGED