Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3712,-1.0408,-.0846;1.1546,-2.3964,.211;.2616,-.2902,.2983;2.4966,-.6056,.6608;1.5551,-.8148,-1.5133;2.3217,-1.2816,-1.8543;-.0069,2.1895,1.6585;-.2681,-2.2066,2.9883;-.9663,2.3122,1.5747;-1.1905,2.4501,.0644;-.9552,-1.3179,-2.6671;-.0483,-1.2381,-2.3182;-1.3743,1.451,1.7771;-.9204,-1.0076,-3.5736;-.8769,-2.3853,2.2682;-.3008,-2.5415,1.506;1.187,2.0439,-1.6405;1.6164,2.2648,-.8005;1.3688,1.0944,-1.754;1.9162,2.0858,1.2266;2.612,2.5395,1.7053;2.1739,1.1516,1.1804;-2.5104,.2434,-1.1464;-2.5106,-.0821,-.226;-1.9904,-.4016,-1.6868;-1.2813,2.3589,-.9534;-.3353,2.2421,-1.3059;-1.8304,1.4455,-1.1025;-2.3427,-.206,1.6492;-3.1732,-.3181,2.1156;-1.7934,-.9955,1.87; 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 1120.6303484546 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 1.959e-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 0.011 sec Total time needed 0.026 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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50.2212 50.3206 51.3935 51.5666 51.6979 52.4093 52.8619 53.3874 53.8174 54.0843 54.2671 54.8601 55.1964 56.4678 57.0290 63.0114 66.0518 66.5033 66.8591 67.4952 67.6622 68.0918 68.4180 68.9075 69.4370 70.4477 71.7470 72.7998 72.9415 73.0231 73.1769 73.4412 73.9192 74.5446 74.8531 75.4786 77.4645 79.6474 84.3257 88.3573 89.4521 89.5613 270.7999 687.4224 689.3823 690.5886 692.1557 693.2819 694.5147 694.8048 695.9172 698.5043 890.8551 891.4233 900.0895 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.710043 -0.395577 -0.414865 -0.407619 -0.754916 0.440598 0.454341 0.430273 -0.882470 0.484227 -0.863342 0.471547 0.457178 0.422557 -0.849256 0.475248 -0.875888 0.445242 0.468455 -0.867433 0.434251 0.474869 -0.905324 0.461687 0.473279 -0.893974 0.486254 0.494861 -0.877664 0.430375 0.473045 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2900 9.3956 9.4149 9.4076 8.7549 0.5594 0.5457 0.5697 8.8825 0.5158 8.8633 0.5285 0.5428 0.5774 8.8493 0.5248 8.8759 0.5548 0.5315 8.8674 0.5657 0.5251 8.9053 0.5383 0.5267 8.8940 0.5137 0.5051 8.8777 0.5696 0.5270 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7100 -0.3956 -0.4149 -0.4076 -0.7549 0.4406 0.4543 0.4303 -0.8825 0.4842 -0.8633 0.4715 0.4572 0.4226 -0.8493 0.4752 -0.8759 0.4452 0.4685 -0.8674 0.4343 0.4749 -0.9053 0.4617 0.4733 -0.8940 0.4863 0.4949 -0.8777 0.4304 0.4730 3.6476 1.0228 0.9829 1.0101 1.8827 0.7852 0.8090 0.7953 1.6869 0.7946 1.6699 0.7928 0.8092 0.8024 1.7008 0.7866 1.6953 0.8133 0.7975 1.6842 0.7941 0.7868 1.6699 0.8070 0.8033 1.6848 0.7943 0.7749 1.6870 0.7956 0.8020 3.6476 1.0228 0.9829 1.0101 1.8827 0.7852 0.8090 0.7953 1.6869 0.7946 1.6699 0.7928 0.8092 0.8024 1.7008 0.7866 1.6953 0.8133 0.7975 1.6842 0.7941 0.7868 1.6699 0.8070 0.8033 1.6848 0.7943 0.7749 1.6870 0.7956 0.8020 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 0.9059 0.9016 0.8778 0.8486 0.7754 0.1175 0.7109 0.7967 0.2337 0.6984 0.5602 0.6700 0.8015 0.1623 0.1056 0.7011 0.1589 0.7276 0.6910 0.2176 0.7920 0.6813 0.6859 0.6371 0.2906 0.1153 0.5731 0.4822 0.7936 0.6362 0 1 0 2 0 3 0 4 4 5 4 11 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 28 14 15 14 30 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013755416 -1010.461397564361 -10.90991 11.65323 0.74332 10.11388 -9.93317 0.18071 -0.94587 1.57263 0.62676 0.98894 2.51369 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3722,-1.0408,-.0848;1.1566,-2.3965,.2108;.2625,-.2908,.2992;2.4977,-.6048,.6601;1.5553,-.8142,-1.5138;2.322,-1.2804,-1.855;-.0067,2.1903,1.6566;-.2706,-2.209,2.9881;-.9663,2.3125,1.5753;-1.1879,2.4505,.0642;-.9551,-1.3188,-2.6666;-.0487,-1.2365,-2.3167;-1.3733,1.4507,1.7764;-.92,-1.0103,-3.5733;-.8788,-2.3874,2.2677;-.3026,-2.5392,1.5046;1.187,2.044,-1.6408;1.6148,2.2652,-.8001;1.3683,1.0943,-1.7533;1.9169,2.0865,1.2263;2.6128,2.5401,1.7049;2.175,1.1524,1.1789;-2.5098,.2434,-1.1465;-2.5116,-.0799,-.2253;-1.9854,-.4007,-1.6836;-1.2809,2.3588,-.9532;-.3357,2.2368,-1.3065;-1.8348,1.4478,-1.1006;-2.3435,-.2061,1.6502;-3.175,-.3191,2.1147;-1.7947,-.9963,1.8696; 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 1120.5168165771 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 1.959e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 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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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3722,-1.0408,-.0848;1.1566,-2.3965,.2108;.2625,-.2908,.2992;2.4977,-.6048,.6601;1.5553,-.8142,-1.5138;2.322,-1.2804,-1.855;-.0067,2.1903,1.6566;-.2706,-2.209,2.9881;-.9663,2.3125,1.5753;-1.1879,2.4505,.0642;-.9551,-1.3188,-2.6666;-.0487,-1.2365,-2.3167;-1.3733,1.4507,1.7764;-.92,-1.0103,-3.5733;-.8788,-2.3874,2.2677;-.3026,-2.5392,1.5046;1.187,2.044,-1.6408;1.6148,2.2652,-.8001;1.3683,1.0943,-1.7533;1.9169,2.0865,1.2263;2.6128,2.5401,1.7049;2.175,1.1524,1.1789;-2.5098,.2434,-1.1465;-2.5116,-.0799,-.2253;-1.9854,-.4007,-1.6836;-1.2809,2.3588,-.9532;-.3357,2.2368,-1.3065;-1.8348,1.4478,-1.1006;-2.3435,-.2061,1.6502;-3.175,-.3191,2.1147;-1.7947,-.9963,1.8696; 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 1120.5168165771 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 1.959e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.031 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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50.2123 50.3162 51.3955 51.5580 51.6985 52.4062 52.8564 53.3904 53.8268 54.0902 54.2654 54.8621 55.2045 56.4712 57.0231 62.9958 66.0509 66.4967 66.8479 67.4932 67.6620 68.0923 68.4277 68.9104 69.4370 70.4489 71.7432 72.7909 72.9333 73.0323 73.1710 73.4366 73.9170 74.5438 74.8534 75.4726 77.4593 79.6511 84.3159 88.3544 89.4426 89.5601 270.7889 687.4239 689.3813 690.5936 692.1642 693.2904 694.5101 694.8018 695.9392 698.4964 890.8512 891.4194 900.0845 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.710238 -0.395465 -0.414981 -0.407590 -0.755134 0.440741 0.454323 0.430307 -0.882333 0.484009 -0.863348 0.471538 0.457193 0.422675 -0.849222 0.475238 -0.875756 0.445207 0.468454 -0.867523 0.434363 0.474906 -0.905343 0.461513 0.473284 -0.893977 0.486050 0.494929 -0.877698 0.430497 0.472903 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2898 9.3955 9.4150 9.4076 8.7551 0.5593 0.5457 0.5697 8.8823 0.5160 8.8633 0.5285 0.5428 0.5773 8.8492 0.5248 8.8758 0.5548 0.5315 8.8675 0.5656 0.5251 8.9053 0.5385 0.5267 8.8940 0.5139 0.5051 8.8777 0.5695 0.5271 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7102 -0.3955 -0.4150 -0.4076 -0.7551 0.4407 0.4543 0.4303 -0.8823 0.4840 -0.8633 0.4715 0.4572 0.4227 -0.8492 0.4752 -0.8758 0.4452 0.4685 -0.8675 0.4344 0.4749 -0.9053 0.4615 0.4733 -0.8940 0.4861 0.4949 -0.8777 0.4305 0.4729 3.6474 1.0229 0.9827 1.0102 1.8826 0.7850 0.8090 0.7953 1.6871 0.7949 1.6700 0.7928 0.8092 0.8023 1.7009 0.7866 1.6955 0.8134 0.7975 1.6842 0.7940 0.7868 1.6699 0.8072 0.8034 1.6847 0.7944 0.7748 1.6869 0.7955 0.8022 3.6474 1.0229 0.9827 1.0102 1.8826 0.7850 0.8090 0.7953 1.6871 0.7949 1.6700 0.7928 0.8092 0.8023 1.7009 0.7866 1.6955 0.8134 0.7975 1.6842 0.7940 0.7868 1.6699 0.8072 0.8034 1.6847 0.7944 0.7748 1.6869 0.7955 0.8022 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 0.9062 0.9013 0.8778 0.8482 0.7753 0.1176 0.1001 0.7109 0.7966 0.2338 0.6985 0.5603 0.6699 0.8014 0.1626 0.1054 0.7012 0.1590 0.7275 0.6909 0.2180 0.7919 0.6813 0.6859 0.6368 0.2908 0.1155 0.5729 0.4821 0.7935 0.6363 0 1 0 2 0 3 0 4 4 5 4 11 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 28 14 15 14 30 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013756114 -1010.461395378705 -10.92265 11.66350 0.74085 10.11604 -9.93385 0.18219 -0.94615 1.57172 0.62557 0.98660 2.50774