Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S S P O O 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 1 1 1 2 3 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 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.9819,.4009,-.9253;-.0702,-1.5973,.2754;-1.842,.6139,-1.6211;-1.4404,-.0337,.1468;-2.6787,-.6467,.9652;-.8605,1.021,1.1954;3.4055,-.0038,.167;2.9498,-.5207,1.5251;4.3381,-1,-.5109;4.1149,1.3395,.3338;1.0697,-1.1353,-1.0794;-3.7923,-1.2712,.3177;-1.2638,2.3989,1.1707;-3.4702,-2.6453,-.2257;-.1839,3.2564,.5551;3.8103,-.5934,2.1954;2.2136,.1416,1.9788;2.5029,-1.512,1.4617;4.6914,-.6245,-1.4707;3.8577,-1.9642,-.682;5.2086,-1.189,.1218;4.433,1.7521,-.6249;3.4723,2.0726,.8236;5.0052,1.2092,.9523;.4821,-1.0468,-1.9929;1.7346,-1.9919,-1.1939;-4.5621,-1.3311,1.0867;-4.16,-.6217,-.4803;-2.2029,2.5195,.6248;-1.4467,2.6733,2.2102;-3.0605,-3.2971,.5452;-4.3841,-3.1034,-.6052;-2.7575,-2.5952,-1.0479;-.4713,4.3067,.617;.7648,3.1319,1.0766;-.0335,3.0015,-.4924; 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 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1736.8398123649 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 1.602e-04 Time for diagonalization 0.252 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.131 sec Total time needed 0.386 sec 16 16 16 15 8 8 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 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.9819,.4009,-.9253;-.0702,-1.5973,.2754;-1.842,.6139,-1.6211;-1.4404,-.0337,.1468;-2.6787,-.6467,.9652;-.8605,1.021,1.1954;3.4055,-.0038,.167;2.9498,-.5207,1.5251;4.3381,-1,-.5109;4.1149,1.3395,.3338;1.0697,-1.1353,-1.0794;-3.7923,-1.2712,.3177;-1.2638,2.3989,1.1707;-3.4702,-2.6453,-.2257;-.1839,3.2564,.5551;3.8103,-.5934,2.1954;2.2136,.1416,1.9788;2.5029,-1.512,1.4617;4.6914,-.6245,-1.4707;3.8577,-1.9642,-.682;5.2086,-1.189,.1218;4.433,1.7521,-.6249;3.4723,2.0726,.8236;5.0052,1.2092,.9523;.4821,-1.0468,-1.9929;1.7346,-1.9919,-1.1939;-4.5621,-1.3311,1.0867;-4.16,-.6217,-.4803;-2.2029,2.5195,.6248;-1.4467,2.6733,2.2102;-3.0605,-3.2971,.5452;-4.3841,-3.1034,-.6052;-2.7575,-2.5952,-1.0479;-.4713,4.3067,.617;.7648,3.1319,1.0766;-.0335,3.0015,-.4924; 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 4 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.9819,.4009,-.9253;-.0702,-1.5973,.2754;-1.842,.6139,-1.6211;-1.4404,-.0337,.1468;-2.6787,-.6467,.9652;-.8605,1.021,1.1954;3.4055,-.0038,.167;2.9498,-.5207,1.5251;4.3381,-1,-.5109;4.1149,1.3395,.3338;1.0697,-1.1353,-1.0794;-3.7923,-1.2712,.3177;-1.2638,2.3989,1.1707;-3.4702,-2.6453,-.2257;-.1839,3.2564,.5551;3.8103,-.5934,2.1954;2.2136,.1416,1.9788;2.5029,-1.512,1.4617;4.6914,-.6245,-1.4707;3.8577,-1.9642,-.682;5.2086,-1.189,.1218;4.433,1.7521,-.6249;3.4723,2.0726,.8236;5.0052,1.2092,.9523;.4821,-1.0468,-1.9929;1.7346,-1.9919,-1.1939;-4.5621,-1.3311,1.0867;-4.16,-.6217,-.4803;-2.2029,2.5195,.6248;-1.4467,2.6733,2.2102;-3.0605,-3.2971,.5452;-4.3841,-3.1034,-.6052;-2.7575,-2.5952,-1.0479;-.4713,4.3067,.617;.7648,3.1319,1.0766;-.0335,3.0015,-.4924; 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10.1747 10.2441 10.4542 10.6745 10.8557 11.1078 11.2745 11.4173 11.5477 11.8875 12.1420 12.1884 12.3221 12.5724 12.6791 13.0103 13.0530 13.2285 13.3048 13.4801 13.5941 13.6246 13.7258 13.8379 13.9049 13.9850 14.1034 14.2462 14.3653 14.5743 14.5940 14.7576 14.7959 14.8506 15.0193 15.0360 15.2498 15.2719 15.3340 15.4030 15.6030 15.7472 15.8590 15.9338 16.0267 16.1100 16.4246 16.5902 16.7317 16.9602 17.2244 17.3817 17.4965 17.5304 17.8787 17.9879 18.1458 18.4390 18.7635 18.9158 19.1448 19.2267 19.6161 19.9731 20.1006 20.3525 20.5536 20.6688 20.8917 20.9978 21.2577 21.5676 21.9331 21.9812 22.2525 22.4057 22.6678 22.8163 23.0250 23.3366 23.5678 23.6681 23.8428 24.2005 24.3660 24.3996 24.7930 24.9048 25.1952 25.3481 25.5971 25.8272 25.9742 26.2115 26.4414 26.7617 26.8826 27.0158 27.1810 27.2511 27.5376 27.6977 27.8025 27.8786 28.0734 28.0895 28.2725 28.5715 28.8018 29.0106 29.1380 29.5175 29.5884 29.7439 29.8111 30.0618 30.4703 30.6874 30.8119 31.0152 31.1973 31.4833 31.5813 31.7604 31.8739 31.9162 32.2165 32.6442 32.9192 33.0372 33.1991 33.2888 33.5557 33.7260 34.0735 34.2292 34.2519 34.5066 34.5942 34.7757 34.9381 35.0321 35.1947 35.5481 35.5829 35.7166 36.0756 36.0962 36.2642 36.7503 36.9575 37.1587 37.4821 37.5934 37.8944 38.0007 38.3121 38.5504 38.6892 39.0101 39.2829 39.5528 39.8969 40.1789 40.3529 40.6087 40.7158 40.7872 41.0832 41.1414 41.2391 41.2582 41.5045 41.6554 41.8508 41.9376 42.1249 42.2331 42.4006 42.4782 42.8237 42.9710 43.0240 43.1382 43.2313 43.3528 43.4708 43.6979 43.9631 44.1494 44.2617 44.4458 44.5706 44.7163 44.7774 45.1077 45.1710 45.3522 45.3920 45.5214 45.5828 45.7825 45.9536 46.3884 46.4466 46.5319 46.7033 46.9277 47.0339 47.1895 47.3451 47.4982 47.5604 47.9082 48.0176 48.4014 48.4340 48.8809 48.9678 49.2585 49.6849 49.7121 49.9711 50.3206 50.4388 51.0053 51.1252 51.2694 51.5287 51.8290 52.0616 52.3178 52.5605 52.7409 53.2097 53.5688 53.8821 54.3137 54.4617 54.7967 54.9841 55.2454 55.5365 55.7014 56.2262 56.5703 56.7262 57.0731 57.3039 57.7753 57.8580 58.2184 58.3998 58.4958 59.0080 59.0882 59.4209 59.6809 59.8301 60.0269 60.2918 60.7173 60.9889 61.0556 61.5766 62.0435 62.5612 62.6759 62.9558 63.1192 63.2121 63.9843 64.3951 64.7273 64.9082 65.1950 65.7865 66.0208 66.4626 67.0110 67.1409 67.9157 68.0790 68.4959 68.9850 69.6931 70.2171 70.4161 70.6226 70.6820 70.9642 71.0662 71.2545 71.4858 71.7552 72.0839 72.3386 72.7739 73.0450 73.2615 73.6461 73.7605 73.9282 74.0353 74.5349 74.9214 75.0121 75.4249 75.6549 75.9938 76.2234 76.9117 77.1593 77.3667 77.5032 77.8177 77.9829 78.1301 78.5218 78.9003 79.0328 79.2071 79.4022 79.6230 79.7928 79.9597 80.4746 80.8950 80.9405 81.0372 81.1149 81.2568 81.6118 81.6937 82.1111 82.4522 82.7582 82.9849 83.4331 83.5892 83.9413 84.1184 84.1656 84.3608 84.6340 84.7592 85.0195 85.2932 85.4632 85.5591 85.7175 86.0312 86.1284 86.2578 86.5088 86.6919 86.8917 87.0784 87.1986 87.4851 87.6633 88.2007 88.3989 88.5200 88.6406 89.0209 89.2382 89.2646 89.5101 89.7475 89.9230 90.2048 90.3592 90.5022 90.8004 91.1177 91.7526 91.8329 92.1268 92.2671 92.4968 92.8859 93.0595 93.1326 93.4234 93.5375 93.6068 93.8399 93.8980 94.4317 94.6024 94.7170 94.8599 95.6014 95.6683 96.6747 97.0032 97.3168 97.5325 97.5911 97.6349 97.8255 97.9979 98.1961 98.6118 98.9605 99.3524 99.5313 99.8526 100.1284 100.2922 100.4505 100.5378 100.6720 100.6853 101.0155 101.1888 101.3460 101.6120 101.8161 102.0996 102.2660 102.6901 103.0056 103.1534 103.3449 103.6513 104.0368 104.2997 104.6397 104.8460 105.0007 105.1510 105.6101 105.8349 105.8679 106.0973 106.3874 106.5871 106.9522 107.1407 107.5030 107.7490 108.1385 108.6110 108.7379 108.8852 108.9793 109.5296 109.6209 110.0236 110.3476 110.5427 110.6194 110.9505 111.1261 111.4035 111.5473 111.7039 111.7659 112.1209 112.3266 112.9166 113.3211 113.3548 113.5046 113.6541 113.8381 113.9965 114.1766 114.3192 114.3496 114.5184 114.6830 114.8344 115.1515 115.2239 115.4786 115.6909 116.0045 116.0710 116.4283 116.7621 116.8989 117.0683 117.3221 117.4065 117.8244 118.0408 118.1570 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