Orca 5.0.2 RELEASE 1 2 3 4 5 6 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 17s13p8d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 6s5p4d1f 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 C C C C C C H H H H H C O N C C C C C H C H H F C O N H C C C C C C H H Br C F F F C F C F F F C F F F C H H H 1 1 1 1 1 1 2 2 2 2 2 1 3 4 1 1 1 1 1 2 1 2 2 5 1 3 4 2 1 1 1 1 1 1 2 2 6 1 5 5 5 1 5 1 5 5 5 1 5 5 5 1 2 2 2 649.1661351999998 AuxInfo=1/0/N:52,2,1,3,19,6,4,21,17,32,33,5,34,18,30,31,15,16,29,25,12,42,38,44,48,37,24,43,39,40,41,45,46,47,49,50,51,27,14,26,13/E:(3,4)(6,7)(24,25)(29,30,31)(32,33,34,35,36,37)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,40.1,41.1/rA:55nC3C3C3C3C3C3HHHHHC3O1NC3C3C3C3C3HC3HHFC3O1NHC3C3C3C3C3C3HHBrCFFFCFCFFFCFFFCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s6;s5;s12;s12;s14;s15;s15;s16;s17;s17;s18s19;s19;s21;s16;s18;s25;s25;s27;s27;s29;s29;s30;s31;s32s33;s32;s33;s31;s30;s38;s38;s38;s34;s42;s42;s44;s44;s44;s42;s48;s48;s48;s14;s52;s52;s52;/rC:-.6589,-8.5182,-.4303;.1583,-7.7523,-1.2486;.4939,-6.4596,-.8741;-.0081,-5.923,.3003;-.8403,-6.6822,1.1173;-1.1435,-7.9908,.7554;-.9116,-9.532,-.7111;.5422,-8.166,-2.1718;1.1484,-5.8662,-1.4983;.2755,-4.9195,.588;-1.7596,-8.5949,1.4084;-1.3588,-6.1835,2.4269;-1.3768,-6.8949,3.4061;-1.7929,-4.8798,2.4896;-2.2298,-4.1765,1.3496;-1.6937,-2.927,1.0581;-3.1962,-4.6858,.4942;-2.0769,-2.1727,-.0417;-3.5899,-3.9699,-.6245;-3.6295,-5.6538,.7088;-3.0414,-2.7293,-.8831;-4.3357,-4.3791,-1.2912;-3.3525,-2.1616,-1.7484;-.7509,-2.4714,1.9036;-1.5552,-.8217,-.4373;-1.9818,-.2568,-1.415;-.5751,-.2661,.336;-.2947,-.7058,1.1956;-.0691,1.0107,.042;-.4222,2.1158,.817;.8136,1.2074,-1.016;.1072,3.3685,.555;1.3329,2.4617,-1.2954;.9846,3.5488,-.5057;-.1756,4.2056,1.1733;2.0125,2.562,-2.1275;1.3595,-.2413,-2.0669;-1.3961,1.932,1.9515;-.9121,1.0876,2.8748;-1.6602,3.0783,2.5765;-2.5582,1.4368,1.5282;1.5535,4.9329,-.7595;.9743,5.8324,.0974;3.0625,4.9836,-.4249;3.2364,4.6056,.8367;3.5584,6.2062,-.5596;3.7639,4.166,-1.2061;1.2065,5.4498,-2.1767;-.0942,5.302,-2.392;1.5039,6.7341,-2.3119;1.8637,4.7742,-3.1186;-2.2089,-4.3876,3.7964;-3.1088,-4.8955,4.1468;-1.4212,-4.5449,4.5293;-2.4166,-3.3235,3.7332; 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 2172 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 328 Dim 1484 ENuc 5766.9856817214 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 3.755e-06 Time for diagonalization 0.495 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.521 sec Total time needed 1.028 sec 6 6 6 6 6 6 1 1 1 1 1 6 8 7 6 6 6 6 6 1 6 1 1 9 6 8 7 1 6 6 6 6 6 6 1 1 35 6 9 9 9 6 9 6 9 9 9 6 9 9 9 6 1 1 1 649.1661351999998 AuxInfo=1/0/N:52,2,1,3,19,6,4,21,17,32,33,5,34,18,30,31,15,16,29,25,12,42,38,44,48,37,24,43,39,40,41,45,46,47,49,50,51,27,14,26,13/E:(3,4)(6,7)(24,25)(29,30,31)(32,33,34,35,36,37)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,40.1,41.1/rA:55nC3C3C3C3C3C3HHHHHC3O1NC3C3C3C3C3HC3HHFC3O1NHC3C3C3C3C3C3HHBrCFFFCFCFFFCFFFCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s6;s5;s12;s12;s14;s15;s15;s16;s17;s17;s18s19;s19;s21;s16;s18;s25;s25;s27;s27;s29;s29;s30;s31;s32s33;s32;s33;s31;s30;s38;s38;s38;s34;s42;s42;s44;s44;s44;s42;s48;s48;s48;s14;s52;s52;s52;/rC:-.6589,-8.5182,-.4303;.1583,-7.7523,-1.2486;.4939,-6.4596,-.8741;-.0081,-5.923,.3003;-.8403,-6.6822,1.1173;-1.1435,-7.9908,.7554;-.9116,-9.532,-.7111;.5422,-8.166,-2.1718;1.1484,-5.8662,-1.4983;.2755,-4.9195,.588;-1.7596,-8.5949,1.4084;-1.3588,-6.1835,2.4269;-1.3768,-6.8949,3.4061;-1.7929,-4.8798,2.4896;-2.2298,-4.1765,1.3496;-1.6937,-2.927,1.0581;-3.1962,-4.6858,.4942;-2.0769,-2.1727,-.0417;-3.5899,-3.9699,-.6245;-3.6295,-5.6538,.7088;-3.0414,-2.7293,-.8831;-4.3357,-4.3791,-1.2912;-3.3525,-2.1616,-1.7484;-.7509,-2.4714,1.9036;-1.5552,-.8217,-.4373;-1.9818,-.2568,-1.415;-.5751,-.2661,.336;-.2947,-.7058,1.1956;-.0691,1.0107,.042;-.4222,2.1158,.817;.8136,1.2074,-1.016;.1072,3.3685,.555;1.3329,2.4617,-1.2954;.9846,3.5488,-.5057;-.1756,4.2056,1.1733;2.0125,2.562,-2.1275;1.3595,-.2413,-2.0669;-1.3961,1.932,1.9515;-.9121,1.0876,2.8748;-1.6602,3.0783,2.5765;-2.5582,1.4368,1.5282;1.5535,4.9329,-.7595;.9743,5.8324,.0974;3.0625,4.9836,-.4249;3.2364,4.6056,.8367;3.5584,6.2062,-.5596;3.7639,4.166,-1.206;1.2065,5.4498,-2.1767;-.0942,5.302,-2.392;1.5039,6.7341,-2.3119;1.8637,4.7742,-3.1186;-2.2089,-4.3876,3.7964;-3.1088,-4.8955,4.1468;-1.4212,-4.5449,4.5293;-2.4166,-3.3235,3.7332; 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 4 649.1661351999998 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88.3230 88.3648 88.4213 88.5088 88.5916 88.7171 88.7453 88.8710 88.9994 89.0813 89.1922 89.3098 89.4366 89.4772 89.4998 89.6744 89.7632 89.8142 89.9556 90.0702 90.2621 90.3865 90.4879 90.5662 90.6510 90.7221 90.8486 90.9036 91.0736 91.1399 91.2122 91.3409 91.4280 91.5207 91.5923 91.8170 91.8628 91.9382 92.0686 92.2696 92.3998 92.4774 92.5473 92.6671 92.8383 92.9233 93.0209 93.1246 93.1923 93.2776 93.3992 93.6431 93.7413 93.8865 94.0459 94.1155 94.2352 94.4104 94.4655 94.5914 94.6939 94.8094 95.0088 95.0384 95.2337 95.3327 95.4991 95.7198 95.7533 95.8420 95.9005 95.9318 96.1181 96.2306 96.3539 96.4091 96.5033 96.6836 96.8690 96.9356 96.9987 97.2583 97.3017 97.5548 97.6440 97.6664 97.7847 97.8421 97.8681 98.0903 98.3003 98.3628 98.4181 98.6143 98.7639 98.7973 98.8719 98.9509 99.3872 99.5263 99.5629 99.6520 99.8595 99.9326 100.1035 100.2938 100.5443 100.5843 100.7948 100.8999 101.0416 101.2390 101.2878 101.5973 101.6160 101.8992 102.0871 102.5496 102.6584 102.7898 102.9003 102.9978 103.1022 103.2898 103.4431 103.5379 103.6908 103.8528 104.0165 104.1895 104.3398 104.4902 104.5819 104.6333 104.7868 104.8999 105.1107 105.1860 105.2364 105.3880 105.4372 105.5109 105.7065 105.8758 105.9554 106.1172 106.2491 106.3900 106.4470 106.5016 106.6375 106.7064 106.7952 107.1718 107.3107 107.4162 107.5220 107.6716 107.9566 108.0301 108.1372 108.2488 108.4169 108.5520 108.6142 108.7997 108.9306 108.9797 109.2558 109.2651 109.4399 109.6810 109.8118 109.8603 109.9873 110.1179 110.1886 110.2582 110.3781 110.4750 110.7378 110.7748 110.9350 110.9953 111.3603 111.5107 111.6476 111.7264 111.8691 111.9373 112.0268 112.0845 112.4332 112.5809 112.7611 112.9923 113.1203 113.1753 113.3876 113.4945 113.6564 113.7322 113.9172 113.9966 114.1967 114.3769 114.5741 114.6597 114.8033 114.9438 115.1232 115.2475 115.4089 115.4436 115.5147 115.6246 115.7725 115.8972 116.0747 116.1856 116.3372 116.4695 116.7376 116.8154 116.9731 117.0310 117.1894 117.3371 117.4635 117.6182 117.7196 117.8614 117.8804 117.9509 118.2019 118.2864 118.3735 118.4695 118.5130 118.5985 118.7856 118.9660 119.1764 119.2744 119.4199 119.4511 119.6263 119.9120 119.9599 120.1614 120.3417 120.4009 120.4268 120.5631 120.8121 120.9665 121.0673 121.2184 121.3314 121.7925 121.8685 122.0110 122.2682 122.4131 122.7408 122.9966 123.1474 123.2793 123.6170 123.8383 124.0595 124.3714 124.5651 124.8409 124.9172 125.1287 125.4930 126.0165 126.1515 126.4400 126.6075 126.8083 126.9453 127.2021 127.2866 127.8085 128.1566 128.6159 129.0509 129.2580 129.3067 129.7175 129.8369 130.0870 130.2553 130.4515 130.6237 130.7120 130.8376 131.0694 131.3105 131.4491 131.6775 131.8696 132.1993 132.4014 132.6823 133.1268 133.4110 133.6792 134.0607 134.3040 134.4137 134.5971 134.6752 135.0375 135.4758 135.8588 136.1063 136.3730 136.4640 136.6915 136.9205 137.6420 137.6948 137.9760 138.3795 138.5729 138.6726 139.4564 139.6737 139.7830 140.0315 140.3134 140.5405 141.1338 141.5174 141.5275 142.0862 142.3391 142.7584 143.3687 143.5693 144.0112 144.0595 144.2884 144.5674 144.7983 144.9311 145.1441 145.3691 145.4191 145.5720 145.6310 146.1544 146.2015 146.5691 146.6809 146.9343 147.3814 147.6099 148.0898 148.1564 148.2237 148.7101 148.9403 149.1479 149.4346 149.7386 149.9972 150.0603 150.1999 150.4083 151.0733 151.1786 151.5073 151.7184 151.8643 152.1543 152.8140 153.3451 153.4492 153.7259 154.0953 154.3541 154.5565 154.6719 154.9391 155.1490 155.2558 155.4308 156.4237 157.0255 157.2002 157.6653 158.3201 158.4607 158.9339 159.1479 159.4144 159.7043 160.2544 160.8848 161.0901 161.4158 162.6042 163.3430 164.7052 165.9467 166.0203 166.3436 167.6646 168.2220 168.8233 169.3980 170.3440 171.0252 171.4299 172.7328 174.2742 177.3304 177.7071 178.0802 178.4589 179.6842 181.6140 182.3784 184.5338 185.3561 186.7219 186.7948 187.1339 187.8351 187.8919 187.9170 187.9744 187.9950 188.0110 188.0470 188.0986 188.1737 188.1882 188.1981 188.2664 188.3020 188.3371 188.4833 188.5131 188.6055 188.6320 188.6842 188.7006 188.7621 188.8061 188.8349 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