Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O N 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 1 2 3 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 5 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.4293,1.1303,.24;-1.2394,-1.4934,.199;.7126,-.4147,.5989;1.4549,.8284,.6748;1.4277,-1.6793,.6829;1.9188,1.3822,-.6693;1.832,-2.2747,-.6615;-.6168,-.4673,.3413;2.6173,2.724,-.5084;2.5298,-3.6159,-.4866;-3.131,.5778,-.0602;-4.0204,1.8024,-.1879;2.3203,.6546,1.3188;.8544,1.5794,1.1964;.8063,-2.3958,1.2221;2.3162,-1.5111,1.2965;2.5929,.6677,-1.1474;1.0565,1.4886,-1.3307;.9406,-2.3987,-1.2783;2.4897,-1.5825,-1.1928;3.4928,2.6468,.1387;2.955,3.1111,-1.469;1.9493,3.468,-.0717;1.8801,-4.3368,.0124;2.8136,-4.0422,-1.4484;3.4387,-3.5225,.111;-3.1545,-.0217,-.9687;-3.4497,-.0555,.7656;-3.7178,2.436,-1.0214;-5.0502,1.492,-.3644;-4.0073,2.4076,.7182; 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 799 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 649 ENuc 859.5808796680 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 6.639e-05 Time for diagonalization 0.148 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.075 sec Total time needed 0.225 sec 16 8 7 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 1 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.4293,1.1303,.24;-1.2394,-1.4934,.199;.7126,-.4147,.5989;1.4549,.8284,.6748;1.4277,-1.6793,.6829;1.9188,1.3822,-.6693;1.832,-2.2747,-.6615;-.6168,-.4673,.3413;2.6173,2.724,-.5084;2.5298,-3.6159,-.4866;-3.131,.5778,-.0602;-4.0204,1.8024,-.1879;2.3204,.6546,1.3188;.8544,1.5794,1.1964;.8063,-2.3958,1.2221;2.3162,-1.5111,1.2965;2.5929,.6677,-1.1474;1.0565,1.4886,-1.3307;.9406,-2.3987,-1.2783;2.4897,-1.5825,-1.1928;3.4928,2.6468,.1387;2.955,3.1111,-1.469;1.9493,3.468,-.0717;1.8801,-4.3368,.0124;2.8136,-4.0422,-1.4484;3.4387,-3.5225,.111;-3.1545,-.0217,-.9687;-3.4497,-.0555,.7656;-3.7178,2.436,-1.0215;-5.0502,1.492,-.3644;-4.0073,2.4076,.7182; 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 4 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.4293,1.1303,.24;-1.2394,-1.4934,.199;.7126,-.4147,.5989;1.4549,.8284,.6748;1.4277,-1.6793,.6829;1.9188,1.3822,-.6693;1.832,-2.2747,-.6615;-.6168,-.4673,.3413;2.6173,2.724,-.5084;2.5298,-3.6159,-.4866;-3.131,.5778,-.0602;-4.0204,1.8024,-.1879;2.3203,.6546,1.3188;.8544,1.5794,1.1964;.8063,-2.3958,1.2221;2.3162,-1.5111,1.2965;2.5929,.6677,-1.1474;1.0565,1.4886,-1.3307;.9406,-2.3987,-1.2783;2.4897,-1.5825,-1.1928;3.4928,2.6468,.1387;2.955,3.1111,-1.469;1.9493,3.468,-.0717;1.8801,-4.3368,.0124;2.8136,-4.0422,-1.4484;3.4387,-3.5225,.111;-3.1545,-.0217,-.9687;-3.4497,-.0555,.7656;-3.7178,2.436,-1.0214;-5.0502,1.492,-.3644;-4.0073,2.4076,.7182; -882.66062756 859.58087967 -1742.24150723 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40.5708 40.8385 41.0339 41.3023 41.3847 41.5462 41.7094 41.7768 41.8786 41.9375 41.9951 42.0608 42.4641 42.5053 42.6560 42.8719 42.9699 43.1926 43.4624 43.5448 43.7423 43.9330 44.1202 44.4380 44.6688 45.0432 45.1808 45.3599 45.5017 45.6727 45.9118 46.2425 46.4553 46.5435 46.8136 47.0144 47.4347 47.6965 47.9861 48.3630 48.4465 48.8140 49.0990 49.5862 50.1082 50.2756 51.0965 51.3517 51.6468 52.6475 52.7673 53.4412 53.6825 53.9919 54.3760 54.9059 55.1564 55.7697 56.8903 57.2529 57.9923 58.0383 58.2901 58.6123 58.7116 58.9177 59.3365 59.6331 60.3431 60.5851 60.7707 60.9752 61.2694 62.1037 62.3517 62.9902 63.1788 63.7415 65.1366 65.6484 66.0026 66.4267 67.0930 68.1086 68.3996 69.4249 69.7460 69.9824 70.4045 70.8457 71.5364 71.8066 71.8762 72.0556 72.1460 72.2438 72.7724 72.8342 73.0115 73.1150 73.6364 73.7012 73.8632 74.2500 74.3732 74.9016 75.0776 75.4327 76.0356 76.1996 77.2286 77.8042 78.0055 78.6179 78.6980 79.0559 79.1966 79.3152 79.6674 80.1307 80.2393 80.6405 80.7425 80.8382 80.9730 81.1859 81.5970 82.2439 82.3832 82.5222 82.8372 83.2015 83.4139 83.6180 83.8479 84.1975 84.3255 84.6079 84.8790 84.9779 85.1246 85.3992 85.6120 85.9432 86.2848 86.4971 86.6821 86.9432 87.2762 87.3893 87.5128 87.6552 87.8339 88.0675 88.2768 88.5083 88.5542 88.8535 88.9936 89.2059 89.5301 89.5821 89.8212 89.9867 90.1530 90.3625 90.5156 90.6266 90.9533 91.2823 91.5754 91.9782 92.1153 92.4218 92.9845 93.2005 93.3085 93.4744 93.6898 94.0259 94.4523 95.0017 95.2058 95.3429 95.8504 96.2896 96.5450 96.9969 97.4166 97.5782 97.7054 98.0106 98.4608 98.5022 98.8511 99.1253 99.6426 99.9949 100.1755 100.4713 100.5869 100.7631 101.0969 101.2388 101.4359 101.7976 101.8234 102.0045 102.1115 102.2454 102.5916 102.9109 103.0848 103.8102 103.9844 104.3054 104.8500 105.0600 105.1581 105.6984 105.9929 106.2958 106.5208 106.9706 107.0955 107.4528 107.5540 107.8249 108.0481 108.1746 108.5838 108.7486 109.1876 109.3986 109.5804 109.7438 109.9610 110.1142 110.4230 110.6807 110.9472 111.2644 111.3764 111.5983 111.8243 112.0304 112.1300 112.5241 112.5779 113.0377 113.1707 113.3293 113.4431 113.7069 114.0594 114.1325 114.3778 114.5800 114.6441 115.1387 115.2264 115.4833 115.7678 115.9498 116.0694 116.2044 116.3776 116.6290 116.6799 117.2045 118.0584 118.2585 118.5029 119.0415 119.1761 119.2975 119.3595 119.7102 119.8011 120.4384 120.7295 120.9887 121.3656 121.5493 121.6255 121.8578 122.0184 122.2129 122.7834 123.5515 123.9494 124.2156 125.4271 125.6308 126.2415 126.5854 127.1611 127.3275 127.5298 127.6032 128.0388 128.3347 129.1110 129.3657 129.6299 129.7418 130.0998 130.3600 131.0263 131.2712 131.7274 132.4403 132.5824 133.5744 134.1365 134.3357 134.5726 134.6985 134.9277 135.3701 135.9652 136.4494 136.6421 136.7634 137.1231 137.5177 137.6382 137.6890 138.1127 138.7946 138.8733 139.2669 139.8218 140.1392 142.3791 143.5236 143.9974 144.2358 144.4819 144.6815 145.0244 145.2479 145.6383 145.7709 146.2852 146.6343 146.9693 147.5726 147.7673 148.0735 148.2532 148.4594 148.5121 148.6828 148.9932 149.1176 149.8614 150.0277 150.3462 150.5941 150.9601 151.3048 151.9358 152.0563 152.3142 152.3640 152.6252 152.7758 152.9703 153.0670 153.2921 153.6509 154.0116 154.2830 154.8393 155.2205 156.1083 156.1996 156.6667 156.9857 157.3374 157.5399 157.8645 157.9144 157.9991 158.1747 158.4859 159.4559 160.0764 160.3194 160.9338 163.1051 164.2873 165.1661 169.0512 170.5333 177.6348 177.9653 180.8817 183.9389 187.5183 189.0349 189.6013 189.8901 193.1586 195.6964 198.2641 201.2817 247.1303 258.3267 263.4114 545.3607 633.9078 637.0172 638.6937 640.3140 641.4204 642.8301 645.4207 645.7462 646.0495 903.0468 1199.0148 0.0000000 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 S O N 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 -0.118121 -0.414551 -0.136989 -0.112363 -0.049582 -0.074215 -0.089573 0.285577 -0.258141 -0.257829 -0.090516 -0.254200 0.087774 0.101579 0.098483 0.079457 0.063584 0.066067 0.080376 0.053828 0.072867 0.087789 0.082793 0.083927 0.086409 0.069463 0.095561 0.097904 0.087171 0.088056 0.087417 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 S O N 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 16.1181 8.4146 7.1370 6.1124 6.0496 6.0742 6.0896 5.7144 6.2581 6.2578 6.0905 6.2542 0.9122 0.8984 0.9015 0.9205 0.9364 0.9339 0.9196 0.9462 0.9271 0.9122 0.9172 0.9161 0.9136 0.9305 0.9044 0.9021 0.9128 0.9119 0.9126 16.0000 8.0000 7.0000 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 -0.1181 -0.4146 -0.1370 -0.1124 -0.0496 -0.0742 -0.0896 0.2856 -0.2581 -0.2578 -0.0905 -0.2542 0.0878 0.1016 0.0985 0.0795 0.0636 0.0661 0.0804 0.0538 0.0729 0.0878 0.0828 0.0839 0.0864 0.0695 0.0956 0.0979 0.0872 0.0881 0.0874 2.3574 2.0953 3.1709 3.9249 3.8696 3.8122 3.8500 4.2935 3.9562 3.9565 3.9702 3.9287 1.0050 1.0097 1.0183 1.0052 1.0144 1.0331 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0.81463 2.07062