Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 F F F O O O O O N 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 1 1 1 2 2 2 2 2 3 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 5 379.2022095999997 AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-5.3863,-1.0378,-1.538;-4.8954,-2.9164,-.6065;-5.151,-1.1484,.5978;3.2453,.7818,-2.1872;.8087,-1.3606,1.2185;.8182,.6494,-2.4509;-.2687,2.311,-.2324;1.2627,2.7085,2.9631;-2.9427,.0217,-.6667;4.3813,-.1933,-.3549;3.1829,-1.2808,1.3398;4.2519,-1.5693,.2919;4.4738,.7503,.8682;3.6843,.0316,1.9819;3.1188,.0956,-1.0985;1.8405,-1.0308,.6751;1.8868,-.3275,-.6148;.7164,.0083,-1.3993;-.6485,-.4667,-1.0389;-1.6982,.4317,-.832;-.9386,-1.8197,-1.0534;-1.4889,1.9265,-.7908;-2.2468,-2.2437,-.8946;-3.2115,-1.2705,-.714;-4.6732,-1.598,-.5611;-.1929,2.1868,1.1693;1.0574,2.93,1.5964;2.341,3.4329,3.4773;5.2292,-.0858,-1.032;3.0515,-2.0746,2.0748;3.9786,-2.3556,-.4141;5.193,-1.8588,.7648;5.5224,.8726,1.1417;4.0914,1.7477,.6483;2.8671,.629,2.3869;4.3385,-.2083,2.8209;-.1516,-2.5468,-1.2037;-1.5028,2.3152,-1.8122;-2.3429,2.3672,-.2615;-2.4916,-3.2951,-.913;-.1392,1.1378,1.4848;-1.0756,2.6268,1.6527;1.9126,2.5734,1.0012;.9435,4.0018,1.3765;2.1998,4.5166,3.3753;2.4289,3.1969,4.537;3.2899,3.1737,2.9875;2.3028,.9157,-2.5473; 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 1592 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1148 ENuc 2864.3986483028 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 1.428e-05 Time for diagonalization 0.458 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.234 sec Total time needed 0.698 sec 9 9 9 8 8 8 8 8 7 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 1 379.2022095999997 AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-5.3863,-1.0378,-1.538;-4.8954,-2.9164,-.6065;-5.151,-1.1484,.5978;3.2453,.7818,-2.1872;.8087,-1.3606,1.2185;.8182,.6494,-2.4509;-.2687,2.311,-.2324;1.2627,2.7085,2.9631;-2.9427,.0217,-.6667;4.3813,-.1933,-.3549;3.1829,-1.2808,1.3398;4.2519,-1.5693,.2919;4.4738,.7503,.8682;3.6843,.0316,1.9819;3.1188,.0956,-1.0985;1.8405,-1.0308,.6751;1.8868,-.3275,-.6148;.7164,.0083,-1.3993;-.6485,-.4667,-1.0389;-1.6982,.4317,-.832;-.9386,-1.8197,-1.0534;-1.4889,1.9265,-.7908;-2.2468,-2.2437,-.8946;-3.2115,-1.2705,-.714;-4.6732,-1.598,-.5611;-.1929,2.1868,1.1693;1.0574,2.93,1.5964;2.341,3.4329,3.4773;5.2292,-.0858,-1.032;3.0515,-2.0746,2.0748;3.9786,-2.3556,-.4141;5.193,-1.8588,.7648;5.5224,.8726,1.1417;4.0914,1.7477,.6483;2.8671,.629,2.3869;4.3385,-.2083,2.8209;-.1516,-2.5468,-1.2037;-1.5028,2.3152,-1.8122;-2.3429,2.3672,-.2615;-2.4916,-3.2951,-.913;-.1392,1.1378,1.4848;-1.0756,2.6268,1.6527;1.9126,2.5734,1.0012;.9435,4.0018,1.3765;2.1998,4.5166,3.3753;2.4289,3.1969,4.537;3.2899,3.1737,2.9875;2.3028,.9157,-2.5473; 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 4 379.2022095999997 AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-5.3863,-1.0378,-1.538;-4.8954,-2.9164,-.6065;-5.151,-1.1484,.5978;3.2453,.7818,-2.1872;.8087,-1.3606,1.2185;.8182,.6494,-2.4509;-.2687,2.311,-.2324;1.2627,2.7085,2.9631;-2.9427,.0217,-.6667;4.3813,-.1933,-.3549;3.1829,-1.2808,1.3398;4.2519,-1.5693,.2919;4.4738,.7503,.8682;3.6843,.0316,1.9819;3.1188,.0956,-1.0985;1.8405,-1.0308,.6751;1.8868,-.3275,-.6148;.7164,.0083,-1.3993;-.6485,-.4667,-1.0389;-1.6982,.4317,-.832;-.9386,-1.8197,-1.0534;-1.4889,1.9265,-.7908;-2.2468,-2.2437,-.8946;-3.2115,-1.2705,-.714;-4.6732,-1.598,-.5611;-.1929,2.1868,1.1693;1.0574,2.93,1.5964;2.341,3.4329,3.4773;5.2292,-.0858,-1.032;3.0515,-2.0746,2.0748;3.9786,-2.3556,-.4141;5.193,-1.8588,.7648;5.5224,.8726,1.1417;4.0914,1.7477,.6483;2.8671,.629,2.3869;4.3385,-.2083,2.8209;-.1516,-2.5468,-1.2037;-1.5028,2.3152,-1.8122;-2.3429,2.3672,-.2615;-2.4916,-3.2951,-.913;-.1392,1.1378,1.4848;-1.0756,2.6268,1.6527;1.9126,2.5734,1.0012;.9435,4.0018,1.3765;2.1998,4.5166,3.3753;2.4289,3.1969,4.537;3.2899,3.1737,2.9875;2.3028,.9157,-2.5473; 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102.9559 103.0425 103.2067 103.4904 103.5434 103.8128 104.0060 104.1373 104.1980 104.3769 104.4598 104.5572 104.7140 104.9438 105.0620 105.2156 105.2706 105.5593 105.6474 105.9091 105.9950 106.2516 106.4545 106.5186 106.6607 106.7519 106.8807 106.9719 107.2216 107.3666 107.5015 107.6141 107.9222 107.9627 108.0605 108.3656 108.5298 108.6745 108.7831 108.8752 109.1309 109.3109 109.3789 109.5240 109.6265 109.8008 110.0075 110.1212 110.1564 110.2619 110.4706 110.5911 110.7347 110.9207 111.1175 111.3788 111.4180 111.5561 111.6867 111.9555 112.0518 112.2501 112.4771 112.8284 112.8959 113.0564 113.1675 113.3262 113.5784 113.8587 113.9905 114.0496 114.1443 114.2916 114.4740 114.5528 114.9874 115.0614 115.2171 115.3476 115.4527 115.7395 115.8330 115.9713 116.1480 116.2735 116.4230 116.6686 116.7914 117.1121 117.2966 117.5145 117.6496 117.8311 117.9804 118.1067 118.2682 118.4445 118.4651 118.6458 119.0015 119.0231 119.2766 119.4267 119.5061 119.8197 119.9058 120.2102 120.4082 120.5760 120.6508 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