Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.7076,-2.0731,-.0668;.9962,-.9675,-1.8788;-2.3244,-2.7449,1.4201;1.7948,1.4641,-.047;2.7782,1.3017,-1.17;2.4349,.1114,-.3024;2.2052,2.1662,1.226;.3433,1.6985,-.3917;4.1379,1.8682,-1.1255;1.6397,-1.0031,-.8613;4.8072,2.4382,-2.1305;6.1914,2.9773,-1.9188;4.2857,2.6022,-3.526;.8402,-3.1738,-.3613;-.5487,-2.901,.0979;-1.5891,-2.2043,-.5955;-1.0653,-3.2004,1.3135;-2.638,-2.1358,.2558;-3.9601,-1.4632,.1694;-3.9922,-.1977,.9948;-4.6293,-.1583,2.2278;-3.3376,.9437,.5419;-4.6152,.9988,2.9951;-3.3221,2.1006,1.3035;-3.9613,2.131,2.5356;2.315,1.2627,-2.1494;3.1732,-.1894,.4329;1.546,1.8755,2.0456;2.1312,3.2487,1.1074;3.2249,1.9381,1.5334;.0624,1.2723,-1.3515;.1483,2.772,-.433;-.3122,1.2721,.3706;4.645,1.8087,-.1668;6.2346,4.0466,-2.1415;6.5361,2.8355,-.8951;6.91,2.4925,-2.5845;4.2703,3.658,-3.8083;4.9413,2.1002,-4.2418;3.2819,2.2099,-3.6699;1.2679,-4.0149,.1832;.8669,-3.4102,-1.426;-1.5413,-1.7993,-1.5924;-.6619,-3.7181,2.1691;-4.7564,-2.141,.4883;-4.1511,-1.2312,-.88;-5.1386,-1.0408,2.5959;-2.8271,.9228,-.4141;-5.1146,1.0134,3.9551;-2.8088,2.9794,.9349;-3.9494,3.0333,3.1328; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2131.2703721303 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 7.501e-06 Time for diagonalization 0.544 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.362 sec Total time needed 0.911 sec 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.7076,-2.0731,-.0668;.9962,-.9675,-1.8788;-2.3244,-2.7449,1.4201;1.7948,1.4641,-.047;2.7782,1.3017,-1.17;2.4349,.1114,-.3024;2.2052,2.1662,1.226;.3433,1.6985,-.3917;4.1379,1.8682,-1.1255;1.6397,-1.0031,-.8613;4.8072,2.4382,-2.1305;6.1914,2.9773,-1.9188;4.2857,2.6022,-3.526;.8402,-3.1738,-.3613;-.5487,-2.901,.0979;-1.5891,-2.2043,-.5955;-1.0653,-3.2004,1.3135;-2.638,-2.1358,.2558;-3.9601,-1.4632,.1694;-3.9922,-.1977,.9948;-4.6293,-.1583,2.2278;-3.3376,.9437,.5419;-4.6152,.9988,2.9951;-3.3221,2.1006,1.3035;-3.9613,2.131,2.5356;2.315,1.2627,-2.1494;3.1732,-.1894,.4329;1.546,1.8755,2.0456;2.1312,3.2487,1.1074;3.2249,1.9381,1.5334;.0624,1.2723,-1.3515;.1483,2.772,-.433;-.3122,1.2721,.3706;4.645,1.8087,-.1668;6.2346,4.0466,-2.1415;6.5361,2.8355,-.8951;6.91,2.4925,-2.5845;4.2703,3.658,-3.8083;4.9413,2.1002,-4.2418;3.2819,2.2099,-3.6699;1.2679,-4.0149,.1832;.8669,-3.4102,-1.426;-1.5413,-1.7993,-1.5924;-.6619,-3.7181,2.1691;-4.7564,-2.141,.4883;-4.1511,-1.2312,-.88;-5.1386,-1.0408,2.5959;-2.8271,.9228,-.4141;-5.1146,1.0134,3.9551;-2.8088,2.9794,.9349;-3.9494,3.0333,3.1328; 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 4 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.7076,-2.0731,-.0668;.9962,-.9675,-1.8788;-2.3244,-2.7449,1.4201;1.7948,1.4641,-.047;2.7782,1.3017,-1.17;2.4349,.1114,-.3024;2.2052,2.1662,1.226;.3433,1.6985,-.3917;4.1379,1.8682,-1.1255;1.6397,-1.0031,-.8613;4.8072,2.4382,-2.1305;6.1914,2.9773,-1.9188;4.2857,2.6022,-3.526;.8402,-3.1738,-.3613;-.5487,-2.901,.0979;-1.5891,-2.2043,-.5955;-1.0653,-3.2004,1.3135;-2.638,-2.1358,.2558;-3.9601,-1.4632,.1694;-3.9922,-.1977,.9948;-4.6293,-.1583,2.2278;-3.3376,.9437,.5419;-4.6152,.9988,2.9951;-3.3221,2.1006,1.3035;-3.9613,2.131,2.5356;2.315,1.2627,-2.1494;3.1732,-.1894,.4329;1.546,1.8755,2.0456;2.1312,3.2487,1.1074;3.2249,1.9381,1.5334;.0624,1.2723,-1.3515;.1483,2.772,-.433;-.3122,1.2721,.3706;4.645,1.8087,-.1668;6.2346,4.0466,-2.1415;6.5361,2.8355,-.8951;6.91,2.4925,-2.5845;4.2703,3.658,-3.8083;4.9413,2.1002,-4.2418;3.2819,2.2099,-3.6699;1.2679,-4.0149,.1832;.8669,-3.4102,-1.426;-1.5413,-1.7993,-1.5924;-.6619,-3.7181,2.1691;-4.7564,-2.141,.4883;-4.1511,-1.2312,-.88;-5.1386,-1.0408,2.5959;-2.8271,.9228,-.4141;-5.1146,1.0134,3.9551;-2.8088,2.9794,.9349;-3.9494,3.0333,3.1328; -1079.73245222 2131.27037213 -3211.00282435 -5700.90220116 2489.89937681 -2154.64444867 1074.91199645 2.00448451 90.999958394761 90.999958394761 181.999916789522 -106.467768879316 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 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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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40.3458 40.4195 40.6768 40.7585 40.9122 41.0788 41.1555 41.2291 41.3865 41.4646 41.5823 41.8110 42.0327 42.1219 42.2174 42.2898 42.3578 42.4712 42.5152 42.6581 42.8070 42.9498 43.1256 43.1813 43.4215 43.5160 43.6134 43.8001 43.9204 44.0239 44.0526 44.3380 44.4157 44.6772 44.7185 44.7897 45.0297 45.1842 45.2536 45.4707 45.5545 45.7884 45.8324 45.9695 46.0839 46.1697 46.4126 46.4698 46.5784 46.7138 46.7934 46.9646 47.0157 47.2064 47.3167 47.3551 47.5494 47.7694 47.8740 48.1954 48.4073 48.4673 48.6748 48.8642 49.0635 49.1690 49.3563 49.5880 49.7216 49.8572 49.9289 50.1182 50.5443 50.7105 50.7637 50.9052 51.3448 51.6237 51.7919 51.9730 52.3974 52.5592 52.7784 52.8351 53.0919 53.1267 53.5340 53.8490 53.8883 54.2687 54.5985 55.1638 55.4297 55.7487 55.8083 56.0731 56.3730 56.5975 56.9407 57.1069 57.2291 57.3422 57.5723 57.7258 57.8631 58.1141 58.3461 58.5282 58.9108 59.2511 59.4087 59.6541 59.7990 60.0489 60.3463 60.5708 60.6697 60.9427 61.0754 61.7170 61.8366 61.9475 62.1550 62.4275 62.5828 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85.4641 85.4839 85.6035 85.7440 85.8387 85.9964 86.1549 86.3894 86.4795 86.5166 86.5546 86.6837 86.7413 86.7692 87.1248 87.1637 87.2326 87.3184 87.6145 87.7245 87.9964 88.2360 88.3531 88.4611 88.6602 88.7932 88.9114 88.9330 88.9786 89.0812 89.3119 89.4377 89.4765 89.5347 89.7464 89.8962 90.0344 90.0996 90.2396 90.4292 90.6567 90.9298 91.0063 91.1393 91.1993 91.2892 91.5902 91.7291 91.9458 92.0482 92.1031 92.1420 92.3437 92.4620 92.6018 92.6720 92.8325 93.0016 93.0728 93.1395 93.2775 93.3135 93.5433 93.5649 93.6454 93.8221 93.8420 94.0482 94.1283 94.1608 94.2677 94.4830 94.5391 94.6367 95.0432 95.0516 95.2258 95.4090 95.4900 95.5844 95.6545 95.7267 95.9279 96.0317 96.4095 96.6043 96.7155 96.7936 96.8746 96.9272 97.1426 97.3162 97.5419 97.5766 97.7118 97.8420 97.9647 98.0710 98.3178 98.3663 98.4626 98.5611 98.8339 98.9840 99.0110 99.1332 99.1720 99.3639 99.4819 99.5696 99.7422 99.8394 100.0225 100.1342 100.2088 100.3109 100.3692 100.6876 100.9796 101.1815 101.3777 101.5694 101.7065 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