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 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 Si F 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 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 H H H 1 2 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.2628,1.1305,1.075;1.8729,-3.9872,-.6363;2.2445,2.8373,-.7293;1.9871,-1.272,-.8772;-3.4318,-.7552,.9151;-3.887,-1.2844,-.4457;-1.5841,1.7238,.484;-3.4463,1.5728,2.8998;-4.6219,1.9757,.0769;-2.867,-1.1128,-1.5743;-.4361,1.4764,1.2452;-1.3994,2.3877,-.7249;-1.5907,-1.8768,-1.345;.8215,1.8574,.8246;-.1423,2.7703,-1.1781;.983,2.5024,-.402;-.375,-1.2198,-1.1939;-1.6044,-3.2672,-1.2673;.7956,-1.9279,-.9726;-.4439,-3.9871,-1.0357;.7495,-3.3107,-.8841;2.5436,3.2694,-2.04;2.501,2.1463,-3.0591;2.4921,-.9976,.3573;1.8587,-1.3411,1.5441;3.6991,-.3091,.3817;2.4418,-.9863,2.7526;4.2671,.0371,1.5944;3.6429,-.2966,2.7894;-2.4857,-1.2271,1.2013;-4.155,-1.075,1.673;-4.8174,-.7923,-.7425;-4.1351,-2.347,-.3585;-2.6961,1.0751,3.5164;-3.3363,2.6458,3.0605;-4.4243,1.2779,3.2842;-4.5569,1.7572,-.9906;-5.6093,1.65,.4091;-4.5811,3.0597,.1919;-3.3226,-1.4484,-2.5107;-2.6343,-.0544,-1.7135;-.5139,.9623,2.197;-2.2527,2.6184,-1.353;1.6934,1.6527,1.4326;-.0652,3.2781,-2.1301;-.3233,-.1389,-1.248;-2.5366,-3.8045,-1.3914;-.4576,-5.0671,-.9736;3.5538,3.6746,-1.9762;1.8942,4.0992,-2.3417;3.1741,1.3379,-2.7753;1.5043,1.7211,-3.1712;2.8148,2.5212,-4.0338;.9108,-1.8622,1.5407;4.1778,-.0419,-.5509;1.943,-1.255,3.6747;5.2041,.578,1.6045;4.0892,-.0235,3.7357; 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 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 3055.2038326099 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 4.995e-06 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.425 sec Total time needed 0.819 sec 14 9 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 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 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.2628,1.1305,1.075;1.8729,-3.9872,-.6363;2.2445,2.8373,-.7293;1.9871,-1.272,-.8772;-3.4318,-.7552,.9151;-3.887,-1.2844,-.4457;-1.5841,1.7238,.484;-3.4463,1.5728,2.8998;-4.6219,1.9757,.0769;-2.867,-1.1128,-1.5743;-.4361,1.4764,1.2452;-1.3994,2.3877,-.7249;-1.5907,-1.8768,-1.345;.8215,1.8574,.8246;-.1423,2.7703,-1.1781;.983,2.5024,-.402;-.375,-1.2198,-1.1939;-1.6044,-3.2672,-1.2673;.7956,-1.9279,-.9726;-.4439,-3.9871,-1.0357;.7495,-3.3107,-.8841;2.5436,3.2694,-2.04;2.501,2.1463,-3.0591;2.4921,-.9976,.3573;1.8587,-1.3411,1.5441;3.6991,-.3091,.3817;2.4418,-.9863,2.7526;4.2671,.0371,1.5944;3.6429,-.2966,2.7894;-2.4857,-1.2271,1.2013;-4.155,-1.075,1.673;-4.8174,-.7923,-.7425;-4.1351,-2.347,-.3585;-2.6961,1.0751,3.5164;-3.3363,2.6458,3.0605;-4.4243,1.2779,3.2842;-4.5569,1.7572,-.9906;-5.6093,1.65,.4091;-4.5811,3.0597,.1919;-3.3226,-1.4484,-2.5107;-2.6343,-.0544,-1.7135;-.5139,.9623,2.197;-2.2527,2.6184,-1.353;1.6934,1.6527,1.4326;-.0652,3.2781,-2.1301;-.3233,-.1389,-1.248;-2.5366,-3.8045,-1.3914;-.4576,-5.0671,-.9736;3.5538,3.6746,-1.9762;1.8942,4.0992,-2.3417;3.1741,1.3379,-2.7753;1.5043,1.7211,-3.1712;2.8148,2.5212,-4.0338;.9108,-1.8622,1.5407;4.1778,-.0419,-.5509;1.943,-1.255,3.6747;5.2041,.578,1.6045;4.0892,-.0235,3.7357; 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 4 379.3502031999997 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131.3208 131.4794 131.5810 131.8182 131.9891 132.0357 132.0868 132.4153 132.5242 132.7752 133.0029 133.1615 133.2426 133.3799 133.4454 133.6363 133.8188 134.1034 134.2598 134.5365 134.6483 134.8729 134.9876 135.4301 135.4453 135.6703 135.9051 136.0681 136.4445 136.5143 136.9569 137.0789 137.5328 137.6426 137.8450 138.2557 138.5224 138.7084 138.7402 138.8252 138.9605 139.1445 139.3455 139.6063 139.8626 140.1630 140.4236 140.5823 140.7210 140.8539 141.2879 141.5817 141.7070 141.9383 142.1720 142.7036 142.7986 143.2070 143.4380 143.6057 143.6590 143.7219 143.8144 143.9884 144.3426 144.6076 144.7909 144.8744 145.1178 145.3591 145.4242 145.8239 146.4005 146.4634 146.9882 147.1374 147.4445 147.7107 147.8136 147.8905 148.1352 148.6007 148.6770 148.7647 148.9418 148.9867 149.0516 149.3170 149.7089 149.8107 149.9976 150.1287 150.1841 150.4250 150.6380 150.6840 150.9362 150.9683 151.1886 151.4118 151.5868 151.8473 151.9814 152.6248 152.7322 152.9718 153.2945 153.5031 153.6802 154.0051 154.2187 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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 Si F 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 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 H H H 0.424751 -0.193733 -0.286669 -0.302553 -0.240113 -0.157416 -0.089476 -0.418170 -0.412988 -0.123950 -0.072745 -0.158977 -0.064124 -0.238936 -0.208516 0.312027 -0.068503 -0.088695 0.089727 -0.203406 0.281431 0.011911 -0.238726 0.356071 -0.196967 -0.230750 -0.132688 -0.072086 -0.168775 0.077063 0.091652 0.083236 0.087362 0.088695 0.098005 0.091697 0.085530 0.103704 0.111383 0.101111 0.073502 0.098309 0.115304 0.133996 0.104398 0.100888 0.110718 0.120280 0.099489 0.072722 0.086284 0.083340 0.086439 0.112442 0.111690 0.123171 0.119251 0.121388 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 Si F 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 C H H H H H H H H H H H H H H H H H H H 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10 6 11 7 33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.037026233 -1510.083845945820 -22.14679 21.46189 -0.68489 18.50857 -18.10129 0.40729 0.54549 -0.92815 -0.38267 0.88396 2.24686