Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:3.1583,-2.4503,-1.0688;3.3942,-3.2258,1.4892;2.7445,-1.1901,1.272;-3.4782,.9202,.1436;1.3471,-2.8926,.9912;.729,3.3722,1.3797;-3.5831,-1.0618,-1.208;-4.2428,-.2205,-.1061;-2.2328,-1.5524,-.6971;-3.4308,-.2312,-2.487;-4.5387,-2.2191,-1.5118;-2.0794,-2.8144,-.1271;-1.1083,-.7307,-.7174;-3.867,1.6541,1.2688;-.8706,-3.2321,.4014;.1106,-1.1187,-.179;.2192,-2.3799,.3841;-2.8817,2.7668,1.4931;-1.5228,2.5342,1.3172;-3.3141,4.0227,1.8998;-.6151,3.563,1.5219;-2.3958,5.0355,2.132;-1.0429,4.8173,1.9325;2.5818,-2.4337,.8042;1.2238,2.7403,.2794;2.424,2.0595,.439;.612,2.7977,-.9683;3.0134,1.4399,-.6513;1.208,2.1612,-2.0473;2.406,1.4789,-1.898;-5.2625,.0538,-.4217;-4.3428,-.835,.8025;-4.4107,.0905,-2.8446;-2.8333,.6662,-2.3447;-2.9663,-.8242,-3.2757;-5.46,-1.8375,-1.9538;-4.8224,-2.7797,-.6196;-4.099,-2.9194,-2.2225;-2.9094,-3.5056,-.0874;-1.1577,.2569,-1.1521;-4.8777,2.0707,1.1478;-3.9021,1.0057,2.1582;-.7724,-4.219,.8336;.9307,-.4158,-.2127;-1.1743,1.5536,1.0177;-4.3719,4.2143,2.0313;-2.7375,6.0111,2.4508;-.3195,5.6058,2.0915;2.8903,2.0253,1.4145;-.3172,3.3355,-1.1035;3.9478,.9112,-.5214;.7283,2.2079,-3.0162;2.8617,.9817,-2.7431; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3594.1864063829 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.692e-06 Time for diagonalization 0.796 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.740 sec Total time needed 1.554 sec 35 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:3.1583,-2.4503,-1.0688;3.3942,-3.2258,1.4892;2.7445,-1.1901,1.272;-3.4782,.9202,.1436;1.3471,-2.8926,.9912;.729,3.3722,1.3797;-3.5831,-1.0618,-1.208;-4.2428,-.2205,-.1061;-2.2328,-1.5524,-.6971;-3.4308,-.2312,-2.487;-4.5387,-2.2191,-1.5118;-2.0794,-2.8144,-.1271;-1.1083,-.7307,-.7174;-3.867,1.6541,1.2688;-.8706,-3.2321,.4014;.1106,-1.1187,-.179;.2192,-2.3799,.3841;-2.8817,2.7668,1.4931;-1.5228,2.5342,1.3172;-3.3141,4.0227,1.8998;-.6151,3.563,1.5219;-2.3958,5.0355,2.132;-1.0429,4.8173,1.9325;2.5818,-2.4337,.8042;1.2238,2.7403,.2794;2.424,2.0595,.439;.612,2.7977,-.9683;3.0134,1.4399,-.6513;1.208,2.1612,-2.0473;2.406,1.4789,-1.898;-5.2625,.0538,-.4217;-4.3428,-.835,.8025;-4.4107,.0905,-2.8446;-2.8333,.6662,-2.3447;-2.9663,-.8242,-3.2757;-5.46,-1.8375,-1.9538;-4.8224,-2.7797,-.6196;-4.099,-2.9194,-2.2225;-2.9094,-3.5056,-.0874;-1.1577,.2569,-1.1521;-4.8777,2.0707,1.1478;-3.9021,1.0057,2.1582;-.7724,-4.219,.8336;.9307,-.4158,-.2127;-1.1743,1.5536,1.0177;-4.3719,4.2143,2.0313;-2.7375,6.0111,2.4508;-.3195,5.6058,2.0915;2.8903,2.0253,1.4145;-.3172,3.3355,-1.1035;3.9478,.9112,-.5214;.7283,2.2079,-3.0162;2.8617,.9817,-2.7431; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:3.1583,-2.4503,-1.0688;3.3942,-3.2258,1.4892;2.7445,-1.1901,1.272;-3.4782,.9202,.1436;1.3471,-2.8926,.9912;.729,3.3722,1.3797;-3.5831,-1.0618,-1.208;-4.2428,-.2205,-.1061;-2.2328,-1.5524,-.6971;-3.4308,-.2312,-2.487;-4.5387,-2.2191,-1.5118;-2.0794,-2.8144,-.1271;-1.1083,-.7307,-.7174;-3.867,1.6541,1.2688;-.8706,-3.2321,.4014;.1106,-1.1187,-.179;.2192,-2.3799,.3841;-2.8817,2.7668,1.4931;-1.5228,2.5342,1.3172;-3.3141,4.0227,1.8998;-.6151,3.563,1.5219;-2.3958,5.0355,2.132;-1.0429,4.8173,1.9325;2.5818,-2.4337,.8042;1.2238,2.7403,.2794;2.424,2.0595,.439;.612,2.7977,-.9683;3.0134,1.4399,-.6513;1.208,2.1612,-2.0473;2.406,1.4789,-1.898;-5.2625,.0538,-.4217;-4.3428,-.835,.8025;-4.4107,.0905,-2.8446;-2.8333,.6662,-2.3447;-2.9663,-.8242,-3.2757;-5.46,-1.8375,-1.9538;-4.8224,-2.7797,-.6196;-4.099,-2.9194,-2.2225;-2.9094,-3.5056,-.0874;-1.1577,.2569,-1.1521;-4.8777,2.0707,1.1478;-3.9021,1.0057,2.1582;-.7724,-4.219,.8336;.9307,-.4158,-.2127;-1.1743,1.5536,1.0177;-4.3719,4.2143,2.0313;-2.7375,6.0111,2.4508;-.3195,5.6058,2.0915;2.8903,2.0253,1.4145;-.3172,3.3355,-1.1035;3.9478,.9112,-.5214;.7283,2.2079,-3.0162;2.8617,.9817,-2.7431; 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732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 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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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.086567 -0.139210 -0.148364 -0.313374 -0.240969 -0.298013 0.277729 -0.052964 0.024875 -0.319301 -0.322369 -0.185839 -0.272384 0.061043 -0.151314 0.010349 0.162633 -0.000333 -0.162558 -0.175304 0.225059 -0.093145 -0.201676 0.422637 0.263843 -0.181082 -0.188341 -0.122383 -0.130155 -0.127298 0.084602 0.086460 0.086524 0.098477 0.106984 0.094994 0.086195 0.116543 0.118377 0.123803 0.068130 0.085761 0.124118 0.060541 0.135448 0.105942 0.123120 0.124814 0.124920 0.133749 0.126371 0.126748 0.122155 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 35.0866 9.1392 9.1484 8.3134 8.2410 8.2980 5.7223 6.0530 5.9751 6.3193 6.3224 6.1858 6.2724 5.9390 6.1513 5.9897 5.8374 6.0003 6.1626 6.1753 5.7749 6.0931 6.2017 5.5774 5.7362 6.1811 6.1883 6.1224 6.1302 6.1273 0.9154 0.9135 0.9135 0.9015 0.8930 0.9050 0.9138 0.8835 0.8816 0.8762 0.9319 0.9142 0.8759 0.9395 0.8646 0.8941 0.8769 0.8752 0.8751 0.8663 0.8736 0.8733 0.8778 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0866 -0.1392 -0.1484 -0.3134 -0.2410 -0.2980 0.2777 -0.0530 0.0249 -0.3193 -0.3224 -0.1858 -0.2724 0.0610 -0.1513 0.0103 0.1626 -0.0003 -0.1626 -0.1753 0.2251 -0.0931 -0.2017 0.4226 0.2638 -0.1811 -0.1883 -0.1224 -0.1302 -0.1273 0.0846 0.0865 0.0865 0.0985 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