Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.3888,-.8431,1.1089;-1.4749,1.0659,1.5365;3.6731,-2.4917,1.5511;-3.8559,-.062,-.0517;-2.8344,-.143,-1.1403;-2.5216,-.6847,.257;-4.2741,1.2723,.5187;-5.0058,-1.0409,-.1347;-2.1258,1.0438,-1.6797;-1.4503,-.0272,1.0394;-.9614,.9892,-2.3308;.7524,-.4382,1.8699;-.3401,2.2173,-2.9243;-.1883,-.2779,-2.5331;1.5033,-1.6923,2.301;1.7347,.327,1.0061;2.8626,-.3683,.812;2.8126,-1.6498,1.538;1.4223,1.6853,.4962;4.0736,.0208,.0159;3.7824,.352,-1.3726;3.5468,.6344,-2.5151;-2.9978,-.9328,-1.8684;-2.4983,-1.767,.3263;-5.1074,1.6665,-.0657;-4.6187,1.156,1.5471;-3.4838,2.0152,.5285;-5.8028,-.6446,-.7662;-4.7002,-2.0004,-.5544;-5.4274,-1.2316,.8536;-2.6107,2.0078,-1.5661;.4283,.1711,2.7173;.9516,-2.6073,2.085;1.7157,-1.6912,3.3719;-.2791,2.1338,-4.0125;-.9055,3.1184,-2.6901;.6835,2.3552,-2.5665;.8332,-.1714,-2.1593;-.6316,-1.1357,-2.0324;-.1038,-.5138,-3.5974;1.0728,2.3246,1.3076;.6123,1.6561,-.2342;2.2837,2.1501,.0225;4.5744,.8716,.4885;4.7888,-.805,.0462;3.3468,.8748,-3.5312; 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 1342 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1018 ENuc 1861.5262768083 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 1.301e-05 Time for diagonalization 0.232 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.208 sec Total time needed 0.446 sec 8 8 8 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.3888,-.8431,1.1089;-1.4749,1.0659,1.5365;3.6731,-2.4917,1.5511;-3.8559,-.062,-.0517;-2.8344,-.143,-1.1403;-2.5216,-.6847,.257;-4.2741,1.2723,.5187;-5.0058,-1.0409,-.1347;-2.1258,1.0438,-1.6797;-1.4503,-.0272,1.0394;-.9614,.9892,-2.3308;.7524,-.4382,1.8699;-.3401,2.2173,-2.9243;-.1883,-.2779,-2.5331;1.5033,-1.6923,2.301;1.7347,.327,1.0061;2.8626,-.3683,.812;2.8126,-1.6498,1.538;1.4223,1.6853,.4962;4.0736,.0208,.0159;3.7824,.352,-1.3726;3.5468,.6344,-2.5151;-2.9978,-.9328,-1.8684;-2.4983,-1.767,.3263;-5.1074,1.6665,-.0657;-4.6187,1.156,1.547;-3.4838,2.0152,.5285;-5.8028,-.6446,-.7662;-4.7002,-2.0004,-.5545;-5.4274,-1.2316,.8536;-2.6107,2.0078,-1.5661;.4283,.1711,2.7173;.9516,-2.6073,2.085;1.7157,-1.6912,3.3719;-.2791,2.1338,-4.0125;-.9055,3.1184,-2.6901;.6835,2.3552,-2.5665;.8332,-.1714,-2.1593;-.6316,-1.1357,-2.0324;-.1038,-.5138,-3.5974;1.0728,2.3246,1.3076;.6123,1.6561,-.2342;2.2837,2.1501,.0225;4.5744,.8716,.4885;4.7888,-.805,.0462;3.3468,.8748,-3.5312; 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 4 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.3888,-.8431,1.1089;-1.4749,1.0659,1.5365;3.6731,-2.4917,1.5511;-3.8559,-.062,-.0517;-2.8344,-.143,-1.1403;-2.5216,-.6847,.257;-4.2741,1.2723,.5187;-5.0058,-1.0409,-.1347;-2.1258,1.0438,-1.6797;-1.4503,-.0272,1.0394;-.9614,.9892,-2.3308;.7524,-.4382,1.8699;-.3401,2.2173,-2.9243;-.1883,-.2779,-2.5331;1.5033,-1.6923,2.301;1.7347,.327,1.0061;2.8626,-.3683,.812;2.8126,-1.6498,1.538;1.4223,1.6853,.4962;4.0736,.0208,.0159;3.7824,.352,-1.3726;3.5468,.6344,-2.5151;-2.9978,-.9328,-1.8684;-2.4983,-1.767,.3263;-5.1074,1.6665,-.0657;-4.6187,1.156,1.5471;-3.4838,2.0152,.5285;-5.8028,-.6446,-.7662;-4.7002,-2.0004,-.5544;-5.4274,-1.2316,.8536;-2.6107,2.0078,-1.5661;.4283,.1711,2.7173;.9516,-2.6073,2.085;1.7157,-1.6912,3.3719;-.2791,2.1338,-4.0125;-.9055,3.1184,-2.6901;.6835,2.3552,-2.5665;.8332,-.1714,-2.1593;-.6316,-1.1357,-2.0324;-.1038,-.5138,-3.5974;1.0728,2.3246,1.3076;.6123,1.6561,-.2342;2.2837,2.1501,.0225;4.5744,.8716,.4885;4.7888,-.805,.0462;3.3468,.8748,-3.5312; 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85.9021 86.0438 86.2398 86.4132 86.4240 86.5808 86.7767 86.8197 87.0295 87.1051 87.3263 87.4641 87.5447 87.7815 87.8938 87.9716 88.0479 88.2699 88.3536 88.5280 88.6348 88.8307 88.9209 89.0908 89.1557 89.2361 89.5849 89.6893 89.7072 89.8302 90.0813 90.2142 90.2975 90.5832 90.7108 90.9077 91.0445 91.3468 91.4844 91.6525 91.7460 91.8375 91.8836 92.1572 92.2789 92.6354 92.7752 92.9977 93.0582 93.0911 93.3854 93.5852 93.6782 93.7449 93.9268 94.0559 94.1516 94.2478 94.4446 94.6102 94.7338 94.9095 94.9944 95.2008 95.4387 95.5548 95.6636 95.8212 95.9125 95.9911 96.0671 96.5234 96.6015 96.7192 96.7825 96.9188 96.9693 97.3718 97.4865 97.5848 97.6594 97.8318 98.1594 98.3672 98.4309 98.7136 98.7668 98.9314 99.0654 99.1015 99.3840 99.5851 99.7539 99.8620 99.9657 100.2085 100.3982 100.4509 100.5880 100.6745 100.8223 100.9221 101.3681 101.4828 101.6118 101.8963 102.0612 102.1194 102.3307 102.5376 102.6559 102.6928 102.9426 103.2078 103.2517 103.4000 103.6415 103.8570 104.2007 104.3120 104.3557 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