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:.9391,-1.4862,-.6271;.6584,-1.2023,.7314;2.0068,-.6656,-1.0348;1.2223,-2.8135,-.7824;-.2322,-1.1351,-1.4823;-.6091,-.1386,-1.4226;-1.0077,-1.7934,-1.3974;.9406,3.1647,-2.4102;3.6878,1.8976,-.2229;1.3066,.2555,2.0363;-2.1746,-2.7107,-1.0259;-2.3576,-2.4263,-.0957;-1.171,1.1186,-1.3049;-.5305,1.8652,-1.3657;-1.8667,-3.619,-.9766;-1.6563,1.1965,-.458;2.7398,1.7683,-.1548;2.5577,.8677,-.4806;.675,3.0629,-1.4938;1.4661,2.7498,-1.0214;1.4862,1.145,2.3603;1.9804,1.5573,1.6362;-.9098,2.1931,2.8439;-1.0705,2.0281,3.7742;.0108,1.8758,2.6692;-2.2955,-1.7048,1.4454;-1.3513,-1.7313,1.6271;-2.4931,-.7556,1.3518;-2.491,1.0889,1.0971;-3.3308,1.5522,1.0903;-1.9244,1.526,1.7936; 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 1081.5107257348 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 1.816e-02 Time for diagonalization 0.028 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 0.042 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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49.2881 50.1284 50.3667 50.7857 51.7348 52.1442 52.3141 52.8180 52.9326 53.2705 53.5913 53.9114 54.1131 54.9555 55.0857 56.4914 60.8490 66.2093 66.8141 66.9427 67.3421 67.7060 68.5378 68.6910 69.2587 69.3236 69.6894 69.8597 71.9013 73.3017 73.4525 73.6967 74.2345 75.0276 75.3321 75.7112 76.5011 76.9660 81.3620 82.9740 87.9741 89.0589 89.5487 270.5508 687.3160 689.1024 690.4203 691.1192 693.4921 694.3008 695.4081 696.2618 698.8210 890.2359 891.4708 899.2766 -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 0.731319 -0.414173 -0.397474 -0.350964 -0.801217 0.524647 0.512234 0.425961 0.441297 0.445336 -0.862996 0.464556 -0.924111 0.467222 0.437035 0.464165 -0.873900 0.478508 -0.854765 0.456816 -0.878191 0.449886 -0.878028 0.425394 0.467760 -0.871540 0.436509 0.453477 -0.885406 0.435593 0.475049 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 4.2687 9.4142 9.3975 9.3510 8.8012 0.4754 0.4878 0.5740 0.5587 0.5547 8.8630 0.5354 8.9241 0.5328 0.5630 0.5358 8.8739 0.5215 8.8548 0.5432 8.8782 0.5501 8.8780 0.5746 0.5322 8.8715 0.5635 0.5465 8.8854 0.5644 0.5250 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 0.7313 -0.4142 -0.3975 -0.3510 -0.8012 0.5246 0.5122 0.4260 0.4413 0.4453 -0.8630 0.4646 -0.9241 0.4672 0.4370 0.4642 -0.8739 0.4785 -0.8548 0.4568 -0.8782 0.4499 -0.8780 0.4254 0.4678 -0.8715 0.4365 0.4535 -0.8854 0.4356 0.4750 3.6112 0.9952 1.0148 1.0622 1.8298 0.7403 0.7606 0.7990 0.7883 0.8084 1.6982 0.8085 1.6408 0.8096 0.7917 0.8076 1.6921 0.7876 1.6825 0.8080 1.6706 0.8112 1.6601 0.7998 0.8063 1.6755 0.8065 0.8128 1.6863 0.7918 0.7994 3.6112 0.9952 1.0148 1.0622 1.8298 0.7403 0.7606 0.7990 0.7883 0.8084 1.6982 0.8085 1.6408 0.8096 0.7917 0.8076 1.6921 0.7876 1.6825 0.8080 1.6706 0.8112 1.6601 0.7998 0.8063 1.6755 0.8065 0.8128 1.6863 0.7918 0.7994 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 0.8540 0.8604 1.0293 0.7719 0.1150 0.4642 0.5360 0.2686 0.2176 0.7991 0.7865 0.7431 0.6409 0.7883 0.1663 0.6425 0.6636 0.1638 0.1395 0.6620 0.1147 0.6921 0.7193 0.1685 0.7992 0.6382 0.1908 0.7669 0.6989 0.1140 0.7892 0.6047 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 -0.012767488 -1010.459422148001 -10.69225 10.89536 0.20311 16.01617 -14.63426 1.38190 6.36381 -5.89616 0.46765 1.47296 3.74397 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:.9389,-1.4867,-.6269;.6573,-1.2018,.7311;2.0075,-.6674,-1.0339;1.2212,-2.8141,-.7819;-.2315,-1.1352,-1.4829;-.6082,-.1388,-1.4231;-1.0073,-1.7931,-1.3986;.9411,3.167,-2.4096;3.6876,1.897,-.2244;1.3078,.2564,2.0363;-2.1737,-2.7107,-1.0261;-2.3583,-2.4248,-.0966;-1.1703,1.1183,-1.305;-.5294,1.865,-1.3621;-1.8654,-3.6188,-.9753;-1.6588,1.1943,-.4593;2.7395,1.7671,-.1565;2.5575,.8657,-.481;.6746,3.0635,-1.4945;1.4657,2.7526,-1.02;1.4866,1.1462,2.3603;1.9792,1.5592,1.6356;-.9095,2.193,2.8443;-1.0705,2.0266,3.7745;.0109,1.8753,2.6691;-2.2964,-1.705,1.4455;-1.3526,-1.7325,1.6294;-2.4932,-.7556,1.3512;-2.4906,1.0881,1.098;-3.3304,1.552,1.089;-1.9244,1.5278,1.7935; 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 1081.5094441527 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 1.815e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.041 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:.939,-1.4872,-.6265;.657,-1.2013,.7311;2.0086,-.6689,-1.033;1.2206,-2.8147,-.7809;-.2305,-1.1353,-1.4832;-.6073,-.139,-1.4232;-1.0065,-1.7931,-1.3991;.9393,3.1701,-2.408;3.6874,1.8961,-.2256;1.3085,.2572,2.0363;-2.1733,-2.7101,-1.0263;-2.3574,-2.4248,-.0965;-1.1701,1.1178,-1.3048;-.5301,1.8651,-1.3655;-1.8648,-3.6182,-.9759;-1.6556,1.1944,-.4574;2.7394,1.7659,-.1573;2.557,.8649,-.4828;.6743,3.0643,-1.4931;1.4658,2.7523,-1.02;1.4865,1.1472,2.3599;1.9793,1.5601,1.6353;-.9098,2.1929,2.8439;-1.0708,2.0262,3.7741;.0108,1.8754,2.6687;-2.2981,-1.7045,1.4454;-1.3547,-1.7337,1.631;-2.4936,-.7548,1.3518;-2.4908,1.0881,1.0975;-3.3302,1.5528,1.089;-1.9247,1.5256,1.7948; 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 1081.5206372823 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 1.815e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.061 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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0.8085 1.6408 0.8096 0.7917 0.8076 1.6917 0.7875 1.6822 0.8080 1.6709 0.8111 1.6602 0.7998 0.8063 1.6755 0.8064 0.8128 1.6864 0.7918 0.7993 -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 0.8546 0.8604 1.0293 0.7721 0.1152 0.4642 0.5361 0.2686 0.2174 0.7989 0.7865 0.7432 0.6409 0.7883 0.1663 0.6426 0.6635 0.1636 0.1395 0.6616 0.1146 0.6921 0.7194 0.1687 0.7992 0.6380 0.1910 0.7672 0.6986 0.1142 0.7892 0.6045 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 -0.012766433 -1010.459440289391 -10.68983 10.89382 0.20398 16.02862 -14.64307 1.38555 6.35873 -5.88888 0.46985 1.47720 3.75474 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:.939,-1.4872,-.6265;.657,-1.2013,.7311;2.0086,-.6689,-1.033;1.2206,-2.8147,-.7809;-.2305,-1.1353,-1.4832;-.6073,-.139,-1.4232;-1.0065,-1.7931,-1.3991;.9393,3.1701,-2.408;3.6874,1.8961,-.2256;1.3085,.2572,2.0363;-2.1733,-2.7101,-1.0263;-2.3574,-2.4248,-.0965;-1.1701,1.1178,-1.3048;-.5301,1.8651,-1.3655;-1.8648,-3.6182,-.9759;-1.6556,1.1944,-.4574;2.7394,1.7659,-.1573;2.557,.8649,-.4828;.6743,3.0643,-1.4931;1.4658,2.7523,-1.02;1.4865,1.1472,2.3599;1.9793,1.5601,1.6353;-.9098,2.1929,2.8439;-1.0708,2.0262,3.7741;.0108,1.8754,2.6687;-2.2981,-1.7045,1.4454;-1.3547,-1.7337,1.631;-2.4936,-.7548,1.3518;-2.4908,1.0881,1.0975;-3.3302,1.5528,1.089;-1.9247,1.5256,1.7948; 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 1081.5206372823 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 1.815e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.055 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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