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Molecule XIII : 4th CCDC Blind Test (2007)
Sites & Axis files
Coordinates of the sites that define the molecular axis frame:
<code | XIII.sites> ! Units BOHR Sites C1 2.27448932 -0.63093982 0.00000000 Type C1 C2 2.29369649 -3.26609468 0.00000000 Type C2 C3 0.00000000 0.74116754 0.00000000 Type C3 C4 -2.27526222 -0.62679565 0.00000000 Type C4 C5 -2.29946016 -3.26296530 0.00000000 Type C5 C6 -0.00413850 -4.52851101 0.00000000 Type C6 BR1 -5.43183783 1.06069375 0.00000000 Type BR1 BR2 5.43383527 1.05079536 0.00000000 Type BR2 CL 0.00318230 3.99305149 0.00000000 Type CL F -0.00577500 -7.08124548 0.00000000 Type F H1 -4.05673525 -4.30060061 0.00000000 Type H1 H2 4.04880407 -4.30740551 0.00000000 Type H2 End
This axis file is needed for the potentials. The multipole moments are defined in the global axis frame (the molecular frame defined by the above coordinates), but the anisotropy in the potential is defined in the local axis frame defined by these axes:
<code | XIII.axes> Axes C1 z from C1 to BR2 x from C1 to C2 BR2 z from C1 to BR2 x from C1 to C2 C2 z from C2 to H2 x from C2 to C6 H2 z from C2 to H2 x from C2 to C6 C3 z from C3 to CL x from C3 to C4 CL z from C3 to CL x from C3 to C4 C4 z from C4 to BR1 x from C4 to C5 BR1 z from C4 to BR1 x from C4 to C5 C5 z from C5 to H1 x from C5 to C6 H1 z from C5 to H1 x from C5 to C6 C6 z from C6 to F x from C6 to C2 F z from C6 to F x from C6 to C2 End
XIII potential file in Orient format : Scaled $C_6$ model
As DMAREL could not handle terms higher than $C_6$, I scaled the $C_6$ coefficients to mimic the effect of the higher-order terms.
<code | XIII.pot> ! Model 8a.5 ! Scaled C6 (to mimic higher-order terms that could not be handled by DMAREL) ! --> Scaling is ??? (see CPL paper) ! ! Axis file: XIII.axes ! C1 C1 rho alpha C6 00 00 0 6.439025 1.877932 92.969289 00 10 1 0.181678 10 00 1 0.181678 00 20 2 0.000000 20 00 2 0.000000 END C1 C2 rho alpha C6 00 00 0 6.324527 1.774475 53.369380 00 10 1 0.000000 10 00 1 0.000000 00 20 2 -0.130497 20 00 2 0.388099 END C1 C3 rho alpha C6 00 00 0 5.955806 2.225983 83.243517 00 10 1 -0.253615 10 00 1 0.157023 00 20 2 0.143662 20 00 2 -0.111429 END C1 C6 rho alpha C6 00 00 0 6.255607 1.776343 51.413160 00 10 1 -0.011075 10 00 1 0.172431 00 20 2 0.000000 20 00 2 0.000000 END C1 BR rho alpha C6 00 00 0 6.675570 1.957056 135.859847 00 10 1 -0.097394 10 00 1 -0.420210 00 20 2 -0.349899 20 00 2 -0.005859 END C1 CL rho alpha C6 00 00 0 6.652412 1.680231 101.335084 00 10 1 0.334360 10 00 1 -0.320727 00 20 2 -0.497140 20 00 2 -0.136394 END C1 F rho alpha C6 00 00 0 5.998763 1.544080 31.912410 00 10 1 0.000000 10 00 1 0.000000 00 20 2 0.000000 20 00 2 0.000000 END C1 H rho alpha C6 00 00 0 5.103943 1.689157 20.324494 00 10 1 -0.448725 10 00 1 -0.980278 00 20 2 0.000000 20 00 2 0.000000 END C2 C2 rho alpha C6 00 00 0 6.152921 1.896932 30.847420 00 10 1 -0.365265 10 00 1 -0.365265 00 20 2 -0.475048 20 00 2 -0.475048 END C2 C3 rho alpha C6 00 00 0 5.740450 2.229104 47.805539 00 10 1 -0.217992 10 00 1 -0.174095 00 20 2 0.000000 20 00 2 0.000000 END C2 C6 rho alpha C6 00 00 0 6.171904 1.975076 29.708213 00 10 1 -0.091109 10 00 1 -0.055194 00 20 2 0.137205 20 00 2 -0.121947 END C2 BR rho alpha C6 00 00 0 6.690698 1.612016 78.560780 00 10 1 0.306316 10 00 1 0.000696 00 20 2 -0.340944 20 00 2 -0.077967 END C2 CL rho alpha C6 00 00 0 6.372012 1.821136 58.666153 00 10 1 0.295146 10 00 1 0.386074 00 20 2 -0.368174 20 00 2 -0.076092 END C2 F rho alpha C6 00 00 0 5.667081 1.941164 18.936455 00 10 1 0.187294 10 00 1 -0.235014 00 20 2 0.000000 20 00 2 -0.190312 END C2 H rho alpha C6 00 00 0 5.161232 1.934820 11.779530 00 10 1 0.102139 10 00 1 -0.120259 00 20 2 0.000000 20 00 2 0.000000 END C3 C3 rho alpha C6 00 00 0 5.449578 2.467457 74.546129 00 10 1 -0.302231 10 00 1 -0.302231 00 20 2 0.149849 20 00 2 0.149849 END C3 C6 rho alpha C6 00 00 0 5.883563 2.136759 46.042464 00 10 1 0.000000 10 00 1 -0.242392 00 20 2 0.000000 20 00 2 0.173129 END C3 BR rho alpha C6 00 00 0 5.603141 1.920499 121.724520 00 10 1 -0.286607 10 00 1 -0.379581 00 20 2 0.125165 20 00 2 -0.139259 END C3 CL rho alpha C6 00 00 0 5.995023 2.257018 90.784134 00 10 1 -0.068942 10 00 1 -0.341827 00 20 2 0.000000 20 00 2 0.000000 END C3 F rho alpha C6 00 00 0 5.461649 2.507152 28.623584 00 10 1 -0.762699 10 00 1 -0.551173 00 20 2 0.382828 20 00 2 -0.309989 END C3 H rho alpha C6 00 00 0 4.328953 1.929611 18.210641 00 10 1 0.000000 10 00 1 -0.312724 00 20 2 0.000000 20 00 2 -0.200150 END C6 C6 rho alpha C6 00 00 0 6.194219 1.852819 28.662892 00 10 1 0.000000 10 00 1 0.000000 00 20 2 0.000000 20 00 2 0.000000 END C6 BR rho alpha C6 00 00 0 6.393078 1.686556 75.702366 00 10 1 0.508738 10 00 1 0.000000 00 20 2 -0.613980 20 00 2 0.000000 END C6 CL rho alpha C6 00 00 0 6.579175 1.923552 56.629773 00 10 1 0.133557 10 00 1 0.000000 00 20 2 -0.378303 20 00 2 0.000000 END C6 F rho alpha C6 00 00 0 5.460701 2.076982 18.365361 00 10 1 0.095971 10 00 1 0.000000 00 20 2 -0.104647 20 00 2 0.000000 END C6 H rho alpha C6 00 00 0 5.134935 1.836861 11.388474 00 10 1 -0.146919 10 00 1 0.000000 00 20 2 0.000000 20 00 2 0.000000 END BR BR rho alpha C6 00 00 0 7.155247 1.655131 201.959184 00 10 1 0.218603 10 00 1 0.218603 00 20 2 -0.442429 20 00 2 -0.442429 END BR CL rho alpha C6 00 00 0 7.338387 1.644306 149.816981 00 10 1 -0.133030 10 00 1 0.221324 00 20 2 -0.126375 20 00 2 -0.348911 END BR F rho alpha C6 00 00 0 6.018242 1.802793 48.631321 00 10 1 0.524257 10 00 1 0.161301 00 20 2 -0.231767 20 00 2 -0.264643 END BR H rho alpha C6 00 00 0 5.905391 1.688650 30.138408 00 10 1 -0.198407 10 00 1 0.125371 00 20 2 0.020731 20 00 2 -0.353223 END CL CL rho alpha C6 00 00 0 7.217127 1.630219 112.225583 00 10 1 0.086228 10 00 1 0.086228 00 20 2 -0.239617 20 00 2 -0.239617 END CL F rho alpha C6 00 00 0 5.962480 1.805955 36.806774 00 10 1 0.604616 10 00 1 0.004407 00 20 2 -0.366600 20 00 2 -0.208887 END CL H rho alpha C6 00 00 0 5.552860 1.753485 22.623909 00 10 1 0.000000 10 00 1 -0.077381 00 20 2 0.000000 20 00 2 -0.120311 END F F rho alpha C6 00 00 0 5.129553 2.649643 13.324297 00 10 1 0.157017 10 00 1 0.157017 00 20 2 -0.261659 20 00 2 -0.261659 END F H rho alpha C6 00 00 0 4.601385 2.101789 7.499668 00 10 1 -0.095729 10 00 1 0.324567 00 20 2 0.000000 20 00 2 -0.192593 END H H rho alpha C6 00 00 0 4.398723 1.868412 4.578624 00 10 1 -0.175130 10 00 1 -0.175130 00 20 2 0.000000 20 00 2 0.000000 END
XIII : DMA moments
Computed using PBE0 (PBE1PBE).
<code | XIII.mom> ! DMA moments for XIII ! ! XIII MP2/6-31G(d,p) optimised ! SP RPBE1PBE Gen C1 2.2744894900 -0.6309398720 0.0000000000 Rank 4 Type C1 -0.4377851649 0.0000000000 -0.8075391695 -0.4047911415 -0.6935311647 0.0000000000 0.0000000000 -0.5531816885 -0.7553401611 0.0000000000 -0.6336533543 -0.3220593544 0.0000000000 0.0000000000 -0.0193600451 1.2392014138 1.8024482201 0.0000000000 -0.0000000002 -2.3651241242 -3.8218226809 -0.0000000001 -0.0000000001 -1.3599055049 3.5178213133 C2 2.2936966700 -3.2660949400 0.0000000000 Rank 4 Type C2 -0.3869230968 0.0000000000 -0.6656095134 0.2596200160 -0.7206086171 0.0000000000 0.0000000001 -0.5932489788 0.5145419834 0.0000000001 -0.0746879334 0.0570708476 0.0000000003 0.0000000001 -0.3131247746 -1.2155512699 0.8830196378 0.0000000001 0.0000000000 -1.9361727010 2.6905636393 0.0000000012 -0.0000000004 -0.5385610451 -2.7329182694 C3 0.0000000000 0.7411675970 0.0000000000 Rank 4 Type C3 -0.3410524823 0.0000000000 -0.0007424717 -0.6416898658 -0.7818299042 0.0000000000 0.0000000000 0.4791543722 -0.0002648973 0.0000000000 0.0001127468 -0.2158011838 0.0000000001 0.0000000000 -0.0039800861 -1.5277698336 0.8888248151 -0.0000000001 -0.0000000002 1.9941574757 -0.0025318457 0.0000000000 0.0000000001 2.5843139024 -0.0095081735 C4 -2.2752623900 -0.6267957020 0.0000000000 Rank 4 Type C1 -0.4377539833 0.0000000000 0.8070353745 -0.4057526884 -0.6936441293 0.0000000000 0.0000000000 -0.5506587957 0.7579073986 0.0000000000 0.6325089877 -0.3239843307 0.0000000000 0.0000000000 0.0260000681 1.2380006825 1.8026992303 0.0000000000 0.0000000000 -2.3514715019 3.8312804790 0.0000000000 0.0000000000 -1.3820090958 -3.5078755306 C5 -2.2994603300 -3.2629655500 0.0000000000 Rank 4 Type C2 -0.3869104482 0.0000000000 0.6662003140 0.2582569607 -0.7206896113 0.0000000000 0.0000000000 -0.5943534242 -0.5123105250 0.0000000000 0.0745759828 0.0577410994 -0.0000000001 0.0000000001 0.3054801449 -1.2177798514 0.8825231110 -0.0000000005 -0.0000000002 -1.9466842594 -2.6837409816 0.0000000005 0.0000000000 -0.5140118302 2.7407977607 C6 -0.0041385002 -4.5285113600 0.0000000000 Rank 4 Type C6 0.1387786522 0.0000000000 -0.0001147076 -0.1432403218 -0.9293707876 0.0000000000 0.0000000000 -0.1717730979 0.0000122221 -0.0000000001 0.0001855700 -0.8858337845 0.0000000000 0.0000000000 0.0025467802 1.1871628528 -1.5134055466 0.0000000001 0.0000000000 -0.6146878110 0.0003214347 0.0000000000 0.0000000001 -0.3878079302 0.0015142379 BR1 -5.4318382500 1.0606938300 0.0000000000 Rank 4 Type BR 0.4504235758 0.0000000000 0.9224773927 -0.4020005355 -1.4284912561 0.0000000000 0.0000000000 1.3974800740 -2.0606827954 0.0000000000 0.5736212385 -0.7048539042 0.0000000000 0.0000000000 -0.7560553213 0.9583590897 -2.3014633424 -0.0000000002 -0.0000000002 0.6256634760 -1.3204152221 -0.0000000001 -0.0000000003 2.0782912083 3.7712091769 BR2 5.4338356900 1.0507954400 0.0000000000 Rank 4 Type BR 0.4505565996 0.0000000000 -0.9231738566 -0.4005433083 -1.4283657244 0.0000000000 0.0000000000 1.4049119610 2.0556649536 0.0000000000 -0.5749943493 -0.7038618507 -0.0000000001 0.0000000000 0.7611546466 0.9543051490 -2.3012155082 0.0000000003 -0.0000000003 0.6301144221 1.3174208307 -0.0000000005 0.0000000001 2.0517446318 -3.7856143753 CL 0.0031822988 3.9930517900 0.0000000000 Rank 4 Type CL 0.2694358569 0.0000000000 -0.0006917825 -0.7425223331 -0.8403125139 0.0000000000 0.0000000001 -2.2884127855 0.0043371499 -0.0000000002 -0.0004907853 -0.4389724070 -0.0000000001 0.0000000000 -0.0010742452 -0.3957316287 -1.1559982988 -0.0000000001 0.0000000005 -0.1250551451 0.0004742085 -0.0000000002 0.0000000003 -7.9322448097 0.0279425919 F -0.0057750031 -7.0812460200 0.0000000000 Rank 4 Type F -0.2434967305 0.0000000000 0.0000195015 0.1911825051 -0.1721313894 0.0000000000 0.0000000000 -0.8776588727 0.0010956879 0.0000000001 0.0003298046 -0.2118491535 -0.0000000001 -0.0000000001 -0.0017590665 -0.5508017125 -0.8840361498 0.0000000007 0.0000000000 1.2784168980 -0.0010695709 -0.0000000011 0.0000000001 -3.2913025251 0.0081151232 H1 -4.0567355600 -4.3006009400 0.0000000000 Rank 1 Type H 0.4623371851 0.0000000000 0.1575970698 0.0881242737 H2 4.0488043800 -4.3074058400 0.0000000000 Rank 1 Type H 0.4623422310 0.0000000000 -0.1574310657 0.0884140253
XIII : Potential file including both $C_6$ and $C_8$ terms
This was **not** used for the Blind Test.
<code | XIII_C68.pot> ! Potential including C6 and C8 terms (no scaling) ! Not used in the Blind Test ! Fit 8a_5 ! Used penalties ! 1400 points ! ! ! Axis file: XIII.axes ! C1 C1 rho alpha C6 C7 C8 00 00 0 6.439025 1.877932 88.39684131 0.0 4820.75066614 00 10 1 0.181678 10 00 1 0.181678 00 20 2 0.000000 20 00 2 0.000000 END C1 C2 rho alpha C6 C7 C8 00 00 0 6.324527 1.774475 58.22876363 0.0 1927.19481825 00 10 1 0.000000 10 00 1 0.000000 00 20 2 -0.130497 20 00 2 0.388099 END C1 C3 rho alpha C6 C7 C8 00 00 0 5.955806 2.225983 79.21755736 0.0 1619.76274599 00 10 1 -0.253615 10 00 1 0.157023 00 20 2 0.143662 20 00 2 -0.111429 END C1 C6 rho alpha C6 C7 C8 00 00 0 6.255607 1.776343 55.46649099 0.0 3427.74817526 00 10 1 -0.011075 10 00 1 0.172431 00 20 2 0.000000 20 00 2 0.000000 END C1 BR rho alpha C6 C7 C8 00 00 0 6.675570 1.957056 85.50658629 0.0 3920.00819207 00 10 1 -0.097394 10 00 1 -0.420210 00 20 2 -0.349899 20 00 2 -0.005859 END C1 CL rho alpha C6 C7 C8 00 00 0 6.652412 1.680231 58.10118224 0.0 3157.57672098 00 10 1 0.334360 10 00 1 -0.320727 00 20 2 -0.497140 20 00 2 -0.136394 END C1 F rho alpha C6 C7 C8 00 00 0 5.998763 1.544080 23.56530388 0.0 686.33490184 00 10 1 0.000000 10 00 1 0.000000 00 20 2 0.000000 20 00 2 0.000000 END C1 H rho alpha C6 C7 C8 00 00 0 5.103943 1.689157 21.67453090 0.0 594.74638483 00 10 1 -0.448725 10 00 1 -0.980278 00 20 2 0.000000 20 00 2 0.000000 END C2 C2 rho alpha C6 C7 C8 00 00 0 6.152921 1.896932 39.70122047 0.0 454.78520619 00 10 1 -0.365265 10 00 1 -0.365265 00 20 2 -0.475048 20 00 2 -0.475048 END C2 C3 rho alpha C6 C7 C8 00 00 0 5.740450 2.229104 51.81397348 0.0 -60.97221546 00 10 1 -0.217992 10 00 1 -0.174095 00 20 2 0.000000 20 00 2 0.000000 END C2 C6 rho alpha C6 C7 C8 00 00 0 6.171904 1.975076 36.60653783 0.0 1470.85789773 00 10 1 -0.091109 10 00 1 -0.055194 00 20 2 0.137205 20 00 2 -0.121947 END C2 BR rho alpha C6 C7 C8 00 00 0 6.690698 1.612016 56.90785272 0.0 1385.85299437 00 10 1 0.306316 10 00 1 0.000696 00 20 2 -0.340944 20 00 2 -0.077967 END C2 CL rho alpha C6 C7 C8 00 00 0 6.372012 1.821136 38.25639710 0.0 1260.59616414 00 10 1 0.295146 10 00 1 0.386074 00 20 2 -0.368174 20 00 2 -0.076092 END C2 F rho alpha C6 C7 C8 00 00 0 5.667081 1.941164 15.85299816 0.0 117.62032788 00 10 1 0.187294 10 00 1 -0.235014 00 20 2 0.000000 20 00 2 -0.190312 END C2 H rho alpha C6 C7 C8 00 00 0 5.161232 1.934820 14.47838446 0.0 81.88999092 00 10 1 0.102139 10 00 1 -0.120259 00 20 2 0.000000 20 00 2 0.000000 END C3 C3 rho alpha C6 C7 C8 00 00 0 5.449578 2.467457 71.15463000 0.0 -955.19688866 00 10 1 -0.302231 10 00 1 -0.302231 00 20 2 0.149849 20 00 2 0.149849 END C3 C6 rho alpha C6 C7 C8 00 00 0 5.883563 2.136759 49.73500058 0.0 1375.90596176 00 10 1 0.000000 10 00 1 -0.242392 00 20 2 0.000000 20 00 2 0.173129 END C3 BR rho alpha C6 C7 C8 00 00 0 5.603141 1.920499 76.22411106 0.0 866.19423331 00 10 1 -0.286607 10 00 1 -0.379581 00 20 2 0.125165 20 00 2 -0.139259 END C3 CL rho alpha C6 C7 C8 00 00 0 5.995023 2.257018 51.97123544 0.0 1041.73449098 00 10 1 -0.068942 10 00 1 -0.341827 00 20 2 0.000000 20 00 2 0.000000 END C3 F rho alpha C6 C7 C8 00 00 0 5.461649 2.507152 21.04445984 0.0 -104.17025719 00 10 1 -0.762699 10 00 1 -0.551173 00 20 2 0.382828 20 00 2 -0.309989 END C3 H rho alpha C6 C7 C8 00 00 0 4.328953 1.929611 19.37534445 0.0 -130.38167832 00 10 1 0.000000 10 00 1 -0.312724 00 20 2 0.000000 20 00 2 -0.200150 END C6 C6 rho alpha C6 C7 C8 00 00 0 6.194219 1.852819 34.84871329 0.0 2394.54797734 00 10 1 0.000000 10 00 1 0.000000 00 20 2 0.000000 20 00 2 0.000000 END C6 BR rho alpha C6 C7 C8 00 00 0 6.393078 1.686556 53.48067567 0.0 2865.86084206 00 10 1 0.508738 10 00 1 0.000000 00 20 2 -0.613980 20 00 2 0.000000 END C6 CL rho alpha C6 C7 C8 00 00 0 6.579175 1.923552 36.36440283 0.0 2249.10572824 00 10 1 0.133557 10 00 1 0.000000 00 20 2 -0.378303 20 00 2 0.000000 END C6 F rho alpha C6 C7 C8 00 00 0 5.460701 2.076982 14.81412870 0.0 534.07458897 00 10 1 0.095971 10 00 1 0.000000 00 20 2 -0.104647 20 00 2 0.000000 END C6 H rho alpha C6 C7 C8 00 00 0 5.134935 1.836861 13.61198236 0.0 468.78635617 00 10 1 -0.146919 10 00 1 0.000000 00 20 2 0.000000 20 00 2 0.000000 END BR BR rho alpha C6 C7 C8 00 00 0 7.155247 1.655131 84.00695760 0.0 3149.27830145 00 10 1 0.218603 10 00 1 0.218603 00 20 2 -0.442429 20 00 2 -0.442429 END BR CL rho alpha C6 C7 C8 00 00 0 7.338387 1.644306 56.60975347 0.0 2605.64097372 00 10 1 -0.133030 10 00 1 0.221324 00 20 2 -0.126375 20 00 2 -0.348911 END BR F rho alpha C6 C7 C8 00 00 0 6.018242 1.802793 22.85834166 0.0 465.61109437 00 10 1 0.524257 10 00 1 0.161301 00 20 2 -0.231767 20 00 2 -0.264643 END BR H rho alpha C6 C7 C8 00 00 0 5.905391 1.688650 21.03225448 0.0 399.27332996 00 10 1 -0.198407 10 00 1 0.125371 00 20 2 0.020731 20 00 2 -0.353223 END CL CL rho alpha C6 C7 C8 00 00 0 7.217127 1.630219 38.41388818 0.0 2087.79670986 00 10 1 0.086228 10 00 1 0.086228 00 20 2 -0.239617 20 00 2 -0.239617 END CL F rho alpha C6 C7 C8 00 00 0 5.962480 1.805955 15.48038443 0.0 446.62023163 00 10 1 0.604616 10 00 1 0.004407 00 20 2 -0.366600 20 00 2 -0.208887 END CL H rho alpha C6 C7 C8 00 00 0 5.552860 1.753485 14.24740469 0.0 390.25088054 00 10 1 0.000000 10 00 1 -0.077381 00 20 2 0.000000 20 00 2 -0.120311 END F F rho alpha C6 C7 C8 00 00 0 5.129553 2.649643 6.38160568 0.0 21.67475379 00 10 1 0.157017 10 00 1 0.157017 00 20 2 -0.261659 20 00 2 -0.261659 END F H rho alpha C6 C7 C8 00 00 0 4.601385 2.101789 5.83432331 0.0 9.41860325 00 10 1 -0.095729 10 00 1 0.324567 00 20 2 0.000000 20 00 2 -0.192593 END H H rho alpha C6 00 00 0 4.398723 1.868412 5.34859801 00 10 1 -0.175130 10 00 1 -0.175130 00 20 2 0.000000 20 00 2 0.000000 END