Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9842,-1.2454,-.8707;.6545,-1.0166,.4759;2.0171,-.3614,-1.2332;1.3273,-2.5537,-1.0646;-.1801,-.9248,-1.7615;-.6268,.0061,-1.6182;-.9069,-1.6491,-1.7364;.4093,4.0649,-.707;3.5184,2.1649,-.1644;2.0998,1.3454,2.033;-1.9699,-2.6789,-1.478;-2.1678,-2.5493,-.5153;-1.336,1.2396,-1.3291;-.7465,1.9757,-1.0779;-1.6068,-3.5615,-1.5739;-1.8861,1.0668,-.5372;2.6369,1.8848,.0926;2.4671,1.044,-.3757;.3087,3.2146,-.2751;1.2082,2.8351,-.1774;1.5307,.9222,2.6872;1.3525,.0568,2.31;-.8425,2.248,2.2992;-.5531,2.8234,1.5793;-.0268,1.7819,2.5821;-2.2021,-2.0834,1.0992;-1.2876,-2.162,1.3813;-2.3867,-1.1257,1.1436;-2.537,.6887,1.0809;-3.4149,1.0175,1.2861;-1.9024,1.2327,1.631; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1094.4455915950 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.056 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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49.8761 50.3920 50.6454 51.7815 52.0696 52.1227 52.7314 53.0198 53.3076 53.8772 54.0443 54.1188 54.6953 55.3406 56.7445 60.5335 65.5789 66.4522 67.3640 67.4610 68.0587 68.6351 68.7581 69.0317 69.3227 69.6300 69.8442 70.3006 73.0066 73.2260 73.7373 74.3462 74.6851 74.8718 75.6166 76.1444 76.4059 80.4482 82.6816 88.0122 89.0455 89.5508 270.4029 686.9256 689.1808 690.5904 690.9366 693.4620 693.9043 695.3096 696.0315 698.4551 890.4073 891.4725 899.3739 -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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.725569 -0.409422 -0.398233 -0.353288 -0.799468 0.521064 0.515396 0.434374 0.441594 0.438816 -0.865853 0.468292 -0.905700 0.457285 0.438631 0.458032 -0.878965 0.486563 -0.873865 0.464918 -0.853399 0.438773 -0.892841 0.435717 0.456975 -0.868321 0.435977 0.459289 -0.885396 0.434991 0.472496 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2744 9.4094 9.3982 9.3533 8.7995 0.4789 0.4846 0.5656 0.5584 0.5612 8.8659 0.5317 8.9057 0.5427 0.5614 0.5420 8.8790 0.5134 8.8739 0.5351 8.8534 0.5612 8.8928 0.5643 0.5430 8.8683 0.5640 0.5407 8.8854 0.5650 0.5275 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7256 -0.4094 -0.3982 -0.3533 -0.7995 0.5211 0.5154 0.4344 0.4416 0.4388 -0.8659 0.4683 -0.9057 0.4573 0.4386 0.4580 -0.8790 0.4866 -0.8739 0.4649 -0.8534 0.4388 -0.8928 0.4357 0.4570 -0.8683 0.4360 0.4593 -0.8854 0.4350 0.4725 3.6233 0.9959 1.0155 1.0599 1.8356 0.7488 0.7561 0.7936 0.7882 0.8150 1.6967 0.8056 1.6633 0.8129 0.7907 0.8132 1.6858 0.7804 1.6822 0.8039 1.6870 0.8058 1.6604 0.8189 0.8158 1.6817 0.8011 0.8078 1.6876 0.7921 0.8038 3.6233 0.9959 1.0155 1.0599 1.8356 0.7488 0.7561 0.7936 0.7882 0.8150 1.6967 0.8056 1.6633 0.8129 0.7907 0.8132 1.6858 0.7804 1.6822 0.8039 1.6870 0.8058 1.6604 0.8189 0.8158 1.6817 0.8011 0.8078 1.6876 0.7921 0.8038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8905 0.8566 1.0258 0.7552 0.1195 0.4986 0.5253 0.2438 0.2254 0.7912 0.7866 0.7434 0.6317 0.7866 0.1720 0.6837 0.6713 0.1262 0.1382 0.6517 0.1405 0.6590 0.7654 0.1455 0.7426 0.6719 0.2008 0.7775 0.6886 0.1185 0.7899 0.5994 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 22 23 22 24 22 30 25 26 25 27 27 28 28 29 28 30 -0.013278395 -1010.462125354106 -10.96481 11.33432 0.36951 14.70238 -12.90681 1.79557 7.49957 -7.65826 -0.15868 1.84005 4.67703 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9858,-1.2448,-.8659;.6569,-1.0173,.4816;2.0168,-.3573,-1.2274;1.3324,-2.5522,-1.063;-.1814,-.9247,-1.7537;-.6284,.0067,-1.614;-.9082,-1.6501,-1.7321;.4091,4.0667,-.7048;3.5213,2.1637,-.1595;2.0997,1.3416,2.0262;-1.9741,-2.6783,-1.4781;-2.169,-2.548,-.5142;-1.3381,1.2414,-1.3301;-.748,1.9768,-1.0776;-1.6058,-3.56,-1.571;-1.8883,1.0685,-.5382;2.6394,1.8847,.0948;2.4694,1.0461,-.3762;.3098,3.2166,-.2729;1.2089,2.8374,-.1752;1.5298,.916,2.6788;1.3473,.0543,2.2934;-.8425,2.2468,2.2953;-.5527,2.8231,1.5765;-.0267,1.7791,2.5746;-2.2012,-2.0858,1.101;-1.2848,-2.1584,1.3805;-2.3886,-1.1285,1.1413;-2.5366,.6874,1.0815;-3.4159,1.0134,1.2854;-1.9017,1.2363,1.6286; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1094.6496441162 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.948e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9882,-1.2428,-.8541;.6602,-1.0217,.4959;2.0151,-.3479,-1.2123;1.342,-2.5476,-1.0591;-.1841,-.9237,-1.7354;-.6306,.0097,-1.6038;-.9122,-1.6495,-1.7218;.4077,4.0731,-.698;3.5319,2.1605,-.1478;2.1009,1.3307,2.0096;-1.98,-2.6773,-1.4768;-2.1729,-2.5482,-.5112;-1.3424,1.2461,-1.3326;-.7516,1.9801,-1.0776;-1.6033,-3.5574,-1.5641;-1.8943,1.0738,-.5418;2.6459,1.8878,.0978;2.4749,1.0496,-.3729;.3124,3.2216,-.2686;1.2117,2.845,-.1708;1.5237,.9018,2.6544;1.3364,.0473,2.2525;-.8444,2.2417,2.2827;-.5511,2.8224,1.5686;-.0289,1.7711,2.5581;-2.1978,-2.0886,1.1017;-1.2798,-2.1541,1.3804;-2.3884,-1.1318,1.1447;-2.5372,.6859,1.0788;-3.4181,1.0055,1.286;-1.8992,1.238,1.6232; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1095.5320260202 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.946e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.039 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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0.8060 1.6653 0.8131 0.7910 0.8137 1.6857 0.7807 1.6827 0.8037 1.6848 0.8075 1.6610 0.8186 0.8160 1.6827 0.8013 0.8082 1.6856 0.7925 0.8027 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8844 0.8547 1.0260 0.7552 0.1205 0.4973 0.5232 0.2453 0.2282 0.7907 0.7865 0.7424 0.6312 0.7872 0.1731 0.6855 0.6708 0.1246 0.1393 0.6511 0.1388 0.6603 0.7605 0.1472 0.7410 0.6705 0.2035 0.7767 0.6887 0.1190 0.7900 0.5953 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 22 23 22 24 22 30 25 26 25 27 27 28 28 29 28 30 -0.013322617 -1010.462243168124 -11.00457 11.37415 0.36958 14.68196 -12.87407 1.80789 7.35060 -7.54371 -0.19311 1.85535 4.71594 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9877,-1.242,-.8487;.6602,-1.0261,.5026;2.0127,-.3441,-1.2049;1.3448,-2.545,-1.0567;-.1853,-.9231,-1.7281;-.6312,.0109,-1.5997;-.9136,-1.6488,-1.7165;.4073,4.0774,-.6937;3.5387,2.1605,-.1422;2.0992,1.3277,2.0026;-1.98,-2.677,-1.4743;-2.1735,-2.5482,-.5086;-1.3431,1.2477,-1.3322;-.7524,1.9815,-1.0771;-1.6034,-3.5568,-1.5609;-1.8967,1.0762,-.5421;2.6504,1.8908,.0989;2.4777,1.0534,-.3735;.3142,3.2243,-.2667;1.2143,2.8491,-.1715;1.5208,.8945,2.6435;1.3314,.0445,2.2333;-.8442,2.2376,2.2776;-.5514,2.8189,1.5634;-.0287,1.7645,2.5499;-2.197,-2.0892,1.1034;-1.2785,-2.153,1.3803;-2.3877,-1.1322,1.1433;-2.538,.6851,1.0775;-3.4195,1.0021,1.2856;-1.9004,1.2398,1.6209; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1096.0554421624 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.945e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.6014 -11.5331 -11.3395 -11.1802 -10.9488 -10.6165 -10.4618 -10.3350 -10.1681 -10.0738 -9.9712 2.0246 2.9129 3.3497 3.7080 4.1735 4.8093 5.2592 5.7048 6.4231 6.8151 7.1685 7.3135 7.6063 7.9979 8.2918 8.6838 8.8246 9.0346 9.1828 9.7241 10.1659 10.4761 11.5339 12.8067 14.1466 14.9858 21.3842 21.8414 22.2442 22.6244 22.9514 23.1325 23.6547 23.8207 24.1986 24.2364 24.4797 24.7391 25.2144 25.3476 25.4267 25.8451 26.2082 26.7012 27.0392 27.2316 27.7303 27.8759 28.1603 28.2321 28.7896 29.3037 29.8063 30.1281 30.1381 30.2576 30.6225 30.7533 31.1890 31.4269 31.5970 31.9138 31.9927 32.2534 32.6968 32.8076 32.9099 33.2292 33.6157 33.7727 34.0025 34.5468 34.9231 35.3139 35.7956 36.0456 36.2825 36.7095 36.8539 37.4122 37.5536 37.8959 38.6426 39.1757 40.2156 41.1260 41.8003 42.2480 45.1221 45.8771 45.9828 46.9162 47.1980 47.3926 47.5560 47.6480 47.6713 47.7354 47.8149 47.8337 47.9992 48.1065 48.1580 48.1952 48.3156 48.4079 48.5413 48.5778 48.6575 48.7940 48.8366 48.9720 48.9998 49.0146 49.6005 49.9277 50.3898 50.6154 51.7760 52.0818 52.1332 52.7188 52.9682 53.3079 53.8268 54.0163 54.1887 54.6476 55.2668 56.6719 60.4786 65.7889 66.3047 67.2676 67.3901 68.0862 68.6373 68.6537 69.0660 69.3385 69.5788 69.7612 70.1983 73.0963 73.1595 73.6943 74.3227 74.6305 74.7533 75.9053 76.4148 76.4463 80.4160 82.5825 87.8914 88.9786 89.4285 270.3416 686.9946 689.1963 690.7451 690.9904 693.4684 693.9195 695.3368 696.0727 698.3850 890.3278 891.3739 899.2697 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.730372 -0.409192 -0.398533 -0.352737 -0.800619 0.520868 0.514675 0.435085 0.441729 0.438117 -0.864429 0.467681 -0.903961 0.456650 0.438191 0.457786 -0.879534 0.485941 -0.873669 0.465175 -0.857384 0.439884 -0.893416 0.436578 0.457229 -0.868092 0.436395 0.458880 -0.887296 0.434367 0.473258 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2696 9.4092 9.3985 9.3527 8.8006 0.4791 0.4853 0.5649 0.5583 0.5619 8.8644 0.5323 8.9040 0.5433 0.5618 0.5422 8.8795 0.5141 8.8737 0.5348 8.8574 0.5601 8.8934 0.5634 0.5428 8.8681 0.5636 0.5411 8.8873 0.5656 0.5267 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7304 -0.4092 -0.3985 -0.3527 -0.8006 0.5209 0.5147 0.4351 0.4417 0.4381 -0.8644 0.4677 -0.9040 0.4567 0.4382 0.4578 -0.8795 0.4859 -0.8737 0.4652 -0.8574 0.4399 -0.8934 0.4366 0.4572 -0.8681 0.4364 0.4589 -0.8873 0.4344 0.4733 3.6154 0.9981 1.0148 1.0607 1.8327 0.7491 0.7571 0.7931 0.7882 0.8162 1.6992 0.8061 1.6656 0.8131 0.7909 0.8138 1.6857 0.7808 1.6829 0.8037 1.6843 0.8078 1.6608 0.8186 0.8160 1.6828 0.8013 0.8082 1.6851 0.7926 0.8024 3.6154 0.9981 1.0148 1.0607 1.8327 0.7491 0.7571 0.7931 0.7882 0.8162 1.6992 0.8061 1.6656 0.8131 0.7909 0.8138 1.6857 0.7808 1.6829 0.8037 1.6843 0.8078 1.6608 0.8186 0.8160 1.6828 0.8013 0.8082 1.6851 0.7926 0.8024 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8826 0.8545 1.0267 0.7560 0.1206 0.4970 0.5226 0.2455 0.2287 0.7906 0.7864 0.7422 0.6308 0.7871 0.1735 0.6860 0.6705 0.1241 0.1397 0.6511 0.1384 0.6607 0.7587 0.1481 0.7405 0.6696 0.2044 0.7764 0.6886 0.1191 0.7901 0.5941 0 1 0 2 0 3 0 4 2 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 22 23 22 24 22 30 25 26 25 27 27 28 28 29 28 30 -0.013338773 -1010.462249737961 -11.00803 11.37285 0.36482 14.68200 -12.86913 1.81288 7.29469 -7.50509 -0.21040 1.86115 4.73066 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9858,-1.2408,-.8401;.6569,-1.036,.5132;2.0072,-.3373,-1.1911;1.3491,-2.5403,-1.0523;-.1863,-.9224,-1.7175;-.6316,.0124,-1.593;-.9143,-1.6485,-1.7067;.4078,4.0879,-.6849;3.5525,2.1627,-.1357;2.0956,1.3223,1.9908;-1.9785,-2.6756,-1.4679;-2.1729,-2.5491,-.5022;-1.3433,1.2497,-1.3308;-.7531,1.9837,-1.0773;-1.6064,-3.5561,-1.5581;-1.8997,1.0799,-.5419;2.6594,1.9002,.0972;2.4839,1.0617,-.3734;.3177,3.2297,-.2669;1.2203,2.8613,-.1684;1.5129,.8827,2.6232;1.3241,.0382,2.2029;-.844,2.2274,2.2671;-.5517,2.8107,1.5541;-.0286,1.7511,2.5368;-2.1973,-2.0882,1.107;-1.2794,-2.154,1.3833;-2.3865,-1.1307,1.1444;-2.5421,.6836,1.0718;-3.4222,.9996,1.2869;-1.901,1.2354,1.6151; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1097.0564006956 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.942e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.043 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.5994 -11.5328 -11.3437 -11.1731 -10.9476 -10.6121 -10.4649 -10.3372 -10.1599 -10.0712 -9.9632 2.0289 2.9199 3.3530 3.7145 4.2016 4.8265 5.2678 5.7211 6.4426 6.8335 7.1748 7.3230 7.6217 7.9951 8.3098 8.6925 8.8620 9.0528 9.1908 9.7539 10.1714 10.4758 11.5651 12.8080 14.1233 15.0093 21.3810 21.8475 22.2324 22.6281 22.9442 23.1205 23.6527 23.8219 24.2036 24.2275 24.4734 24.7241 25.2078 25.3475 25.4264 25.8414 26.1948 26.6990 27.0472 27.2487 27.7243 27.8765 28.1724 28.2316 28.7772 29.3305 29.8174 30.1385 30.1527 30.2430 30.6247 30.7807 31.1955 31.4410 31.6215 31.9397 31.9978 32.2637 32.7063 32.8132 32.9050 33.2395 33.6261 33.7722 34.0082 34.5469 34.9388 35.3095 35.8094 36.0576 36.2995 36.7318 36.8667 37.4347 37.5766 37.8810 38.6315 39.2115 40.2723 41.1836 41.8580 42.2555 45.1150 45.8677 46.0375 46.9320 47.2183 47.4040 47.5624 47.6426 47.6676 47.7422 47.8158 47.8315 47.9988 48.1077 48.1641 48.1999 48.3172 48.4121 48.5415 48.5848 48.6620 48.8097 48.8592 48.9733 49.0025 49.0315 49.6300 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H O H O H H H O H O H O H O H H O H H O H H 4.2711 9.4092 9.3983 9.3516 8.8000 0.4789 0.4849 0.5648 0.5582 0.5622 8.8648 0.5321 8.9040 0.5432 0.5617 0.5419 8.8796 0.5145 8.8736 0.5347 8.8590 0.5589 8.8943 0.5635 0.5422 8.8685 0.5634 0.5410 8.8876 0.5656 0.5266 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7289 -0.4092 -0.3983 -0.3516 -0.8000 0.5211 0.5151 0.4352 0.4418 0.4378 -0.8648 0.4679 -0.9040 0.4568 0.4383 0.4581 -0.8796 0.4855 -0.8736 0.4653 -0.8590 0.4411 -0.8943 0.4365 0.4578 -0.8685 0.4366 0.4590 -0.8876 0.4344 0.4734 3.6167 0.9987 1.0148 1.0619 1.8331 0.7489 0.7566 0.7930 0.7881 0.8167 1.6987 0.8059 1.6657 0.8129 0.7908 0.8136 1.6853 0.7812 1.6830 0.8034 1.6834 0.8080 1.6599 0.8190 0.8157 1.6825 0.8013 0.8083 1.6851 0.7926 0.8020 3.6167 0.9987 1.0148 1.0619 1.8331 0.7489 0.7566 0.7930 0.7881 0.8167 1.6987 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9855,-1.2412,-.8386;.6542,-1.0397,.5149;2.0065,-.3359,-1.1857;1.3506,-2.5399,-1.052;-.1853,-.9224,-1.7169;-.6302,.0126,-1.5918;-.9136,-1.6487,-1.7046;.4066,4.0919,-.681;3.5558,2.1666,-.1357;2.0961,1.322,1.9918;-1.9776,-2.6746,-1.4651;-2.1739,-2.5485,-.4998;-1.3414,1.2499,-1.3299;-.7515,1.9843,-1.0771;-1.6094,-3.5566,-1.5581;-1.8996,1.0805,-.542;2.6624,1.9056,.0965;2.4861,1.0674,-.3738;.319,3.2328,-.2647;1.222,2.8626,-.1775;1.5117,.8787,2.62;1.3219,.0366,2.1945;-.8424,2.2227,2.2652;-.5515,2.8075,1.5529;-.0265,1.7458,2.5332;-2.1996,-2.0877,1.109;-1.2824,-2.1549,1.3877;-2.389,-1.1301,1.1458;-2.5437,.6823,1.0691;-3.4235,.9986,1.2853;-1.9027,1.2328,1.6137; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1097.1527877283 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.942e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9863,-1.2423,-.8381;.653,-1.0412,.5153;2.0078,-.3366,-1.1825;1.3519,-2.541,-1.0521;-.1837,-.9232,-1.7179;-.6284,.012,-1.5919;-.9127,-1.6492,-1.704;.4066,4.0949,-.6804;3.5561,2.1708,-.1398;2.0973,1.3224,1.9947;-1.978,-2.6732,-1.4635;-2.1742,-2.5476,-.4979;-1.34,1.2488,-1.3301;-.7511,1.9844,-1.078;-1.6124,-3.5563,-1.5589;-1.8986,1.0794,-.5425;2.6632,1.9102,.0936;2.4874,1.0709,-.3739;.3188,3.2341,-.268;1.2224,2.8675,-.1737;1.5126,.8761,2.6202;1.3223,.0356,2.1909;-.841,2.2198,2.2654;-.5503,2.8053,1.5539;-.0248,1.7426,2.5326;-2.2037,-2.088,1.1112;-1.2867,-2.1557,1.3913;-2.3928,-1.1303,1.1459;-2.5446,.681,1.0679;-3.4242,.9988,1.2832;-1.9038,1.231,1.6126; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1096.9229879844 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.942e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9879,-1.2436,-.8351;.6519,-1.0431,.5181;2.0102,-.3377,-1.1764;1.3543,-2.5422,-1.05;-.1813,-.9243,-1.7165;-.6257,.0115,-1.5916;-.9115,-1.6495,-1.702;.4038,4.0985,-.6793;3.5568,2.1771,-.1439;2.1008,1.3199,1.995;-1.9795,-2.6702,-1.4621;-2.1748,-2.546,-.496;-1.3377,1.2484,-1.3308;-.75,1.9849,-1.0785;-1.6162,-3.5541,-1.5594;-1.897,1.0786,-.5439;2.6644,1.9161,.0913;2.4889,1.0759,-.3741;.3179,3.237,-.2679;1.2221,2.872,-.1741;1.5124,.8721,2.6158;1.3247,.0328,2.1833;-.8407,2.2161,2.2646;-.5493,2.8029,1.5545;-.0245,1.7384,2.5311;-2.2093,-2.0889,1.1129;-1.2931,-2.1578,1.3952;-2.3967,-1.1308,1.1469;-2.5465,.6797,1.066;-3.4249,1.0003,1.2818;-1.9029,1.227,1.6103; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter 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(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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.945e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 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CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1096.7843437464 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.945e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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