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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4455,-1.259,.182;.0223,-.7227,-1.078;-.2321,-2.4494,.3842;1.8132,-1.435,.1543;.087,-.3258,1.2787;.5998,.5735,1.3233;-.9545,-.1841,1.4521;3.4428,.182,.0308;-2.1703,.508,-1.3788;-2.3373,.0017,1.5538;-2.7486,-.8841,1.452;1.2888,1.8761,1.272;.7943,2.4243,.6426;-2.5748,.5135,.7481;2.1631,1.7161,.8505;3.459,1.1181,-.1917;3.0429,1.1625,-1.0628;-2.5141,1.2426,-.864;-1.8001,1.8994,-.8741;-.1426,2.8946,-1.0077;-.1627,3.8086,-1.2975;.4272,2.4089,-1.6348;1.4562,1.1261,-2.3743;1.0059,.3491,-1.9943;1.5643,.9508,-3.311;-3.0293,-2.5956,1.0665;-3.0985,-3.1375,1.8556;-2.1556,-2.7863,.7024; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.1995322069 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 1.886e-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 0.016 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4455,-1.259,.182;.0223,-.7227,-1.078;-.2321,-2.4494,.3842;1.8132,-1.435,.1543;.087,-.3258,1.2787;.5998,.5735,1.3233;-.9545,-.1841,1.4521;3.4428,.182,.0308;-2.1703,.508,-1.3788;-2.3373,.0017,1.5538;-2.7486,-.8841,1.452;1.2888,1.8761,1.272;.7943,2.4243,.6426;-2.5748,.5135,.7481;2.1631,1.7161,.8505;3.459,1.1181,-.1917;3.0429,1.1625,-1.0628;-2.5141,1.2426,-.864;-1.8001,1.8994,-.8741;-.1426,2.8946,-1.0077;-.1627,3.8086,-1.2975;.4272,2.4089,-1.6348;1.4562,1.1261,-2.3743;1.0059,.3491,-1.9943;1.5643,.9508,-3.311;-3.0293,-2.5956,1.0665;-3.0985,-3.1375,1.8556;-2.1556,-2.7863,.7024; -934.26804041 953.19953221 -1887.46757262 -3194.21101866 1306.74344604 -1862.88901997 928.62097955 2.00608113 56.000073870990 56.000073870990 112.000147741981 -59.247803145272 -5.080958272006 -64.328761417278 0 1 2 3 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25.1602 25.5107 25.9365 26.1894 26.4043 26.6204 27.0442 27.2726 27.8220 28.1250 28.3781 28.5156 28.9910 29.3569 29.8786 30.1444 30.2013 30.5432 30.8713 30.9419 31.3028 31.7317 32.0313 32.0961 32.6333 32.9636 33.1855 33.6785 33.7889 34.2128 34.6984 35.0741 35.2527 36.0847 36.3929 36.5764 36.9698 37.0885 37.2649 38.0128 38.7392 39.3753 40.5149 40.9776 41.2991 42.3544 44.8317 46.0821 46.5276 47.0093 47.1160 47.2625 47.4052 47.4771 47.5109 47.7411 47.7821 47.9011 47.9780 48.0878 48.1234 48.2336 48.3506 48.4975 48.5126 48.6668 48.7319 48.9082 49.0605 49.1841 49.6582 50.0577 50.5485 51.3728 51.5277 52.4264 52.7503 52.9249 53.3047 53.8259 54.1664 54.5691 55.9138 56.3310 60.9018 65.5259 65.8853 66.2103 66.6559 67.3768 67.8164 68.4016 68.7832 69.1217 69.9907 70.5511 72.3666 72.7581 73.1769 73.2476 74.1345 74.4764 74.5635 77.3911 81.1299 83.3378 87.6268 88.8868 89.5446 270.4189 687.0899 688.5786 690.3283 691.5488 692.0989 694.0736 695.8844 698.9563 889.9275 891.7032 899.0896 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.735494 -0.425590 -0.374868 -0.374227 -0.804670 0.514878 0.513510 0.444296 0.427983 -0.900180 0.459776 -0.888216 0.446705 0.462992 0.458529 -0.848867 0.438020 -0.853902 0.447837 -0.865702 0.437866 0.458116 -0.876313 0.480775 0.441296 -0.842970 0.430237 0.457194 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2645 9.4256 9.3749 9.3742 8.8047 0.4851 0.4865 0.5557 0.5720 8.9002 0.5402 8.8882 0.5533 0.5370 0.5415 8.8489 0.5620 8.8539 0.5522 8.8657 0.5621 0.5419 8.8763 0.5192 0.5587 8.8430 0.5698 0.5428 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7355 -0.4256 -0.3749 -0.3742 -0.8047 0.5149 0.5135 0.4443 0.4280 -0.9002 0.4598 -0.8882 0.4467 0.4630 0.4585 -0.8489 0.4380 -0.8539 0.4478 -0.8657 0.4379 0.4581 -0.8763 0.4808 0.4413 -0.8430 0.4302 0.4572 3.6046 0.9836 1.0397 1.0362 1.8187 0.7576 0.7543 0.7981 0.8060 1.6799 0.8129 1.6841 0.8152 0.8091 0.8152 1.6972 0.8167 1.6839 0.8145 1.6913 0.7908 0.8080 1.6851 0.7838 0.7889 1.6928 0.7959 0.7977 3.6046 0.9836 1.0397 1.0362 1.8187 0.7576 0.7543 0.7981 0.8060 1.6799 0.8129 1.6841 0.8152 0.8091 0.8152 1.6972 0.8167 1.6839 0.8145 1.6913 0.7908 0.8080 1.6851 0.7838 0.7889 1.6928 0.7959 0.7977 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 0.8055 0.9359 0.9654 0.7922 0.1170 0.5028 0.4633 0.2471 0.2834 0.7655 0.7863 0.6666 0.6622 0.1448 0.7152 0.6610 0.1459 0.1534 0.7395 0.7157 0.7887 0.6752 0.1280 0.6587 0.7869 0.7971 0.7256 0 1 0 2 0 3 0 4 1 23 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 15 15 16 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011905849 -934.179230448798 -4.57978 4.58504 0.00526 14.55311 -13.79772 0.75539 -2.01937 0.22279 -1.79659 1.94894 4.95381 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4443,-1.2621,.1802;.0214,-.7268,-1.0803;-.2343,-2.4518,.3838;1.8117,-1.4396,.1522;.087,-.3275,1.2757;.6003,.5713,1.32;-.9538,-.1831,1.4492;3.4469,.1854,.0303;-2.1726,.5137,-1.384;-2.3361,.001,1.5535;-2.7495,-.8835,1.4515;1.2849,1.8756,1.2719;.7934,2.4247,.641;-2.5742,.5144,.7491;2.1611,1.7152,.8543;3.46,1.1217,-.1906;3.044,1.1657,-1.0614;-2.5134,1.2448,-.8627;-1.8002,1.9026,-.8742;-.1416,2.8959,-1.0086;-.163,3.8095,-1.2989;.4287,2.4092,-1.6348;1.4574,1.1266,-2.3729;1.0072,.3486,-1.993;1.567,.9516,-3.3097;-3.0305,-2.5983,1.0723;-3.0952,-3.1389,1.8617;-2.1589,-2.7893,.7043; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.9633002328 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 1.884e-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 0.023 sec Total time needed 0.038 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 4 195.8014096 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17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011898574 -934.179235840806 -4.56332 4.57383 0.01051 14.58846 -13.82102 0.76744 -2.01111 0.20824 -1.80287 1.95944 4.98051 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4434,-1.2668,.176;.02,-.7327,-1.085;-.2351,-2.4563,.3814;1.8107,-1.4437,.1475;.0863,-.3314,1.2703;.5967,.5689,1.3153;-.9543,-.1882,1.445;3.4531,.1886,.0301;-2.1768,.5227,-1.389;-2.3349,.0018,1.5517;-2.7499,-.8823,1.4559;1.2799,1.8737,1.2709;.7889,2.4246,.641;-2.5742,.5115,.7455;2.1575,1.7174,.8554;3.4624,1.1254,-.1877;3.0458,1.1707,-1.058;-2.5138,1.2522,-.8631;-1.7981,1.9072,-.8717;-.1392,2.8983,-1.0105;-.161,3.8117,-1.3015;.4311,2.4099,-1.6356;1.4596,1.1268,-2.3696;1.0083,.348,-1.9918;1.5718,.9533,-3.3065;-3.0328,-2.6024,1.0816;-3.0905,-3.1396,1.8734;-2.1631,-2.7928,.7094; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.5424142479 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 1.882e-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 0.023 sec Total time needed 0.037 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 4 195.8014096 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16 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011888144 -934.179256115857 -4.55216 4.56672 0.01456 14.63208 -13.85487 0.77721 -1.97616 0.17597 -1.80020 1.96086 4.98411 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4428,-1.2692,.1712;.0188,-.7342,-1.0892;-.2363,-2.4583,.3772;1.8101,-1.4461,.1422;.0862,-.3341,1.2662;.5958,.5667,1.3121;-.9543,-.1909,1.4419;3.456,.1916,.0338;-2.1798,.5281,-1.392;-2.3349,.0004,1.5498;-2.752,-.8823,1.4526;1.277,1.8728,1.2705;.7865,2.4235,.64;-2.5737,.514,.7459;2.1555,1.7182,.857;3.4633,1.1283,-.1855;3.0462,1.1717,-1.0558;-2.5141,1.2563,-.8626;-1.7979,1.9108,-.8721;-.1382,2.8996,-1.0121;-.1585,3.8131,-1.3028;.4333,2.4109,-1.6357;1.4606,1.1272,-2.3672;1.0099,.3478,-1.991;1.5749,.954,-3.3038;-3.0338,-2.6064,1.0898;-3.0865,-3.1401,1.8852;-2.1652,-2.7967,.7144; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.3184023076 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 1.881e-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 0.023 sec Total time needed 0.038 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.735222 -0.425898 -0.375163 -0.374311 -0.804440 0.514694 0.513625 0.443732 0.427858 -0.899842 0.459873 -0.888086 0.447036 0.463258 0.458402 -0.848512 0.438008 -0.853938 0.447977 -0.866232 0.437992 0.458446 -0.876499 0.481231 0.441420 -0.842730 0.430135 0.456739 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2648 9.4259 9.3752 9.3743 8.8044 0.4853 0.4864 0.5563 0.5721 8.8998 0.5401 8.8881 0.5530 0.5367 0.5416 8.8485 0.5620 8.8539 0.5520 8.8662 0.5620 0.5416 8.8765 0.5188 0.5586 8.8427 0.5699 0.5433 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7352 -0.4259 -0.3752 -0.3743 -0.8044 0.5147 0.5136 0.4437 0.4279 -0.8998 0.4599 -0.8881 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15 16 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011882662 -934.179266547035 -4.53982 4.56060 0.02078 14.65477 -13.87007 0.78470 -1.93631 0.13902 -1.79730 1.96124 4.98508 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4413,-1.2711,.1643;.0174,-.7344,-1.0954;-.2388,-2.4597,.3695;1.8086,-1.4484,.1346;.0857,-.3369,1.2606;.5957,.5635,1.308;-.9545,-.1924,1.437;3.4591,.1947,.0394;-2.1838,.5353,-1.3958;-2.3356,-.0013,1.5463;-2.7535,-.8841,1.4538;1.2733,1.872,1.2706;.7844,2.4227,.6389;-2.5757,.5114,.7422;2.1532,1.7187,.8601;3.463,1.1311,-.1816;3.0458,1.1715,-1.0522;-2.5143,1.2621,-.8619;-1.7972,1.9156,-.8729;-.1362,2.9013,-1.0132;-.1535,3.8148,-1.3046;.4341,2.4107,-1.6364;1.4638,1.1278,-2.3643;1.0102,.3489,-1.9914;1.5806,.9558,-3.3006;-3.0338,-2.6111,1.1014;-3.0806,-3.1386,1.9019;-2.1673,-2.8032,.7219; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.1344885611 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 1.881e-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 4 195.8014096 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14 13 17 14 15 15 16 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011877620 -934.179273731698 -4.52110 4.54769 0.02659 14.66876 -13.88261 0.78615 -1.87530 0.08220 -1.79310 1.95805 4.97696 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.0371914496 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 1.881e-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 0.011 sec Total time needed 0.025 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 4 195.8014096 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15 16 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011875785 -934.179279607628 -4.50016 4.53598 0.03581 14.67117 -13.88408 0.78708 -1.81258 0.03012 -1.78246 1.94883 4.95353 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4363,-1.271,.1453;.0149,-.7281,-1.1122;-.2446,-2.4599,.3431;1.8036,-1.4482,.1173;.0799,-.3417,1.2471;.5884,.5588,1.3003;-.9594,-.1996,1.4241;3.4611,.1944,.0511;-2.1879,.5478,-1.4063;-2.3402,-.0055,1.5368;-2.7576,-.8888,1.4471;1.268,1.8681,1.2721;.7803,2.4214,.6417;-2.5803,.5097,.7345;2.1494,1.7176,.863;3.4611,1.1304,-.1709;3.0436,1.1679,-1.0415;-2.5171,1.2694,-.8649;-1.8001,1.9232,-.8716;-.1325,2.9042,-1.0144;-.1419,3.8185,-1.3037;.439,2.4131,-1.6363;1.4736,1.1324,-2.362;1.0145,.3531,-1.9947;1.5988,.962,-3.2977;-3.0301,-2.6225,1.1373;-3.0602,-3.1334,1.9485;-2.1691,-2.8164,.7469; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.9290225455 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 1.881e-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 0.012 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 4 195.8014096 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17 14 15 15 16 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011872044 -934.179281043521 -4.46645 4.50954 0.04309 14.66855 -13.87896 0.78959 -1.70116 -0.07190 -1.77306 1.94140 4.93466 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4363,-1.271,.1453;.0149,-.7281,-1.1122;-.2446,-2.4599,.3431;1.8036,-1.4482,.1173;.0799,-.3417,1.2471;.5884,.5588,1.3003;-.9594,-.1996,1.4241;3.4611,.1944,.0511;-2.1879,.5478,-1.4063;-2.3402,-.0055,1.5368;-2.7576,-.8888,1.4471;1.268,1.8681,1.2721;.7803,2.4214,.6417;-2.5803,.5097,.7345;2.1494,1.7176,.863;3.4611,1.1304,-.1709;3.0436,1.1679,-1.0415;-2.5171,1.2694,-.8649;-1.8001,1.9232,-.8716;-.1325,2.9042,-1.0144;-.1419,3.8185,-1.3037;.439,2.4131,-1.6363;1.4736,1.1324,-2.362;1.0145,.3531,-1.9947;1.5988,.962,-3.2977;-3.0301,-2.6225,1.1373;-3.0602,-3.1334,1.9485;-2.1691,-2.8164,.7469; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.9290225455 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 1.881e-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 0.012 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 4 195.8014096 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