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:.137,-1.5439,.4922;-1.2212,-1.3779,.7948;.566,-2.8227,.6859;.347,-1.168,-.8604;.9049,-.6143,1.3923;1.9016,-.5523,1.1838;.5451,.3691,1.4492;-2.6963,.7044,1.5208;.4422,.6155,-1.3982;.1401,1.7526,1.3352;-.8389,1.8043,1.4517;3.3326,-.2447,.7269;3.326,.5451,.1378;.2773,1.9183,.3846;3.7338,-.9599,.2293;-2.5426,1.6134,1.2515;-2.6314,1.6111,.2832;.3986,1.5807,-1.4658;-.5265,1.7585,-1.7067;-2.414,1.4035,-1.5942;-2.5177,.428,-1.7178;-3.0788,1.8199,-2.1463;3.1357,1.9603,-.8258;2.2589,2.0013,-1.2376;3.2039,2.7487,-.2832;-2.6017,-1.2592,-1.7459;-1.8699,-1.6191,-2.2551;-2.3819,-1.5018,-.8364; 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 951.7173800143 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 2.001e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.052 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:.137,-1.5439,.4922;-1.2212,-1.3779,.7948;.566,-2.8227,.6859;.347,-1.168,-.8604;.9049,-.6143,1.3923;1.9016,-.5523,1.1838;.5451,.3691,1.4492;-2.6963,.7044,1.5208;.4422,.6155,-1.3982;.1401,1.7526,1.3352;-.8389,1.8043,1.4517;3.3326,-.2447,.7269;3.326,.5451,.1378;.2773,1.9183,.3846;3.7338,-.9599,.2293;-2.5426,1.6134,1.2515;-2.6314,1.6111,.2832;.3986,1.5807,-1.4658;-.5265,1.7585,-1.7067;-2.414,1.4035,-1.5942;-2.5177,.428,-1.7178;-3.0788,1.8199,-2.1463;3.1357,1.9603,-.8258;2.2589,2.0013,-1.2376;3.2039,2.7487,-.2832;-2.6017,-1.2592,-1.7459;-1.8699,-1.6191,-2.2551;-2.3819,-1.5018,-.8364; -934.26681471 951.71738001 -1885.98419472 -3190.99377223 1305.00957751 -1862.87447551 928.60766080 2.00609424 55.999985550223 55.999985550223 111.999971100447 -59.246581372980 -5.080604135627 -64.327185508607 0 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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 0.727276 -0.402687 -0.339411 -0.419881 -0.799458 0.520626 0.509610 0.431867 0.457641 -0.896174 0.465492 -0.869451 0.465377 0.436346 0.440169 -0.853444 0.444903 -0.903006 0.460912 -0.882667 0.462028 0.435785 -0.853845 0.462986 0.434236 -0.844681 0.442633 0.466817 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 4.2727 9.4027 9.3394 9.4199 8.7995 0.4794 0.4904 0.5681 0.5424 8.8962 0.5345 8.8695 0.5346 0.5637 0.5598 8.8534 0.5551 8.9030 0.5391 8.8827 0.5380 0.5642 8.8538 0.5370 0.5658 8.8447 0.5574 0.5332 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 0.7273 -0.4027 -0.3394 -0.4199 -0.7995 0.5206 0.5096 0.4319 0.4576 -0.8962 0.4655 -0.8695 0.4654 0.4363 0.4402 -0.8534 0.4449 -0.9030 0.4609 -0.8827 0.4620 0.4358 -0.8538 0.4630 0.4342 -0.8447 0.4426 0.4668 3.6237 1.0063 1.0807 0.9874 1.8389 0.7503 0.7610 0.8007 0.8040 1.6775 0.8103 1.6855 0.8079 0.8324 0.7884 1.6884 0.8201 1.6708 0.8059 1.6786 0.8119 0.7924 1.6874 0.7966 0.7926 1.7125 0.7906 0.7895 3.6237 1.0063 1.0807 0.9874 1.8389 0.7503 0.7610 0.8007 0.8040 1.6775 0.8103 1.6855 0.8079 0.8324 0.7884 1.6884 0.8201 1.6708 0.8059 1.6786 0.8119 0.7924 1.6874 0.7966 0.7926 1.7125 0.7906 0.7895 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 0.8839 1.0506 0.8399 0.7479 0.5388 0.4927 0.2043 0.2629 0.7872 0.7053 0.6497 0.6983 0.1605 0.6485 0.7867 0.1564 0.1264 0.7058 0.1119 0.7003 0.1025 0.6374 0.7903 0.1704 0.7085 0.7929 0.7812 0.7192 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 15 11 12 11 14 12 22 13 17 15 16 16 19 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011963226 -934.178474217531 -0.63572 0.34066 -0.29506 17.62924 -16.53778 1.09147 -5.44885 3.86455 -1.58431 1.94638 4.94730 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:.1372,-1.5444,.4926;-1.2208,-1.3792,.7952;.5674,-2.8227,.686;.3467,-1.1683,-.8606;.9047,-.6143,1.3922;1.9014,-.5521,1.1845;.5446,.3691,1.4496;-2.6973,.7025,1.5184;.4429,.6154,-1.3992;.1392,1.7522,1.3361;-.84,1.8037,1.4516;3.3326,-.2441,.7271;3.3275,.5467,.1389;.2774,1.9193,.3859;3.7357,-.959,.2299;-2.5435,1.6121,1.2512;-2.6314,1.6116,.2827;.3993,1.5807,-1.4641;-.5247,1.7587,-1.709;-2.4147,1.4041,-1.5924;-2.512,.4287,-1.7217;-3.0787,1.8203,-2.1457;3.136,1.96,-.8269;2.2588,2.001,-1.2379;3.2039,2.7481,-.2842;-2.6051,-1.2579,-1.7419;-1.8787,-1.619,-2.257;-2.3785,-1.5019,-.8351; 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 951.7050249107 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 2.002e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.058 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:.1372,-1.5444,.4926;-1.2208,-1.3792,.7952;.5674,-2.8227,.686;.3467,-1.1683,-.8606;.9047,-.6143,1.3922;1.9014,-.5521,1.1845;.5446,.3691,1.4496;-2.6973,.7025,1.5184;.4429,.6154,-1.3992;.1392,1.7522,1.3361;-.84,1.8037,1.4516;3.3326,-.2441,.7271;3.3275,.5467,.1389;.2774,1.9193,.3859;3.7357,-.959,.2299;-2.5435,1.6121,1.2512;-2.6314,1.6116,.2827;.3993,1.5807,-1.4641;-.5247,1.7587,-1.709;-2.4147,1.4041,-1.5924;-2.512,.4287,-1.7217;-3.0787,1.8203,-2.1457;3.136,1.96,-.8269;2.2588,2.001,-1.2379;3.2039,2.7481,-.2842;-2.6051,-1.2579,-1.7419;-1.8787,-1.619,-2.257;-2.3785,-1.5019,-.8351; -934.26682198 951.70502491 -1885.97184689 -3190.97542312 1305.00357623 -1862.87563114 928.60880917 2.00609300 55.999983121587 55.999983121587 111.999966243175 -59.246773861435 -5.080631952844 -64.327405814279 0 1 2 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13 17 15 16 16 19 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011961460 -934.178480681540 -0.63162 0.34425 -0.28738 17.63452 -16.54192 1.09259 -5.46251 3.86476 -1.59775 1.95682 4.97384 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:.1377,-1.5451,.4929;-1.2203,-1.3812,.7956;.5693,-2.8229,.6859;.3463,-1.1688,-.861;.9045,-.6143,1.3918;1.9012,-.5518,1.1848;.5439,.3691,1.4496;-2.6986,.7012,1.5156;.4438,.6154,-1.3988;.1381,1.7516,1.3367;-.8412,1.8023,1.4518;3.3329,-.2428,.7276;3.3277,.5473,.1383;.2768,1.9191,.3867;3.7377,-.958,.232;-2.5442,1.611,1.249;-2.631,1.6106,.2803;.4019,1.5806,-1.4642;-.5217,1.7601,-1.7091;-2.4124,1.4045,-1.5947;-2.5177,.4292,-1.7175;-3.0782,1.8226,-2.1443;3.137,1.9602,-.8278;2.2595,2.0005,-1.2385;3.204,2.7483,-.285;-2.6072,-1.257,-1.7392;-1.8854,-1.62,-2.2588;-2.3751,-1.5007,-.8339; 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 951.6610511801 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 2.002e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.095 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 0.727524 -0.402303 -0.339234 -0.420687 -0.799310 0.520728 0.509735 0.431811 0.457849 -0.896093 0.465569 -0.869746 0.465357 0.436489 0.440116 -0.853562 0.444899 -0.902818 0.460866 -0.882765 0.462136 0.435706 -0.853868 0.462994 0.434073 -0.845081 0.442312 0.467304 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 4.2725 9.4023 9.3392 9.4207 8.7993 0.4793 0.4903 0.5682 0.5422 8.8961 0.5344 8.8697 0.5346 0.5635 0.5599 8.8536 0.5551 8.9028 0.5391 8.8828 0.5379 0.5643 8.8539 0.5370 0.5659 8.8451 0.5577 0.5327 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 0.7275 -0.4023 -0.3392 -0.4207 -0.7993 0.5207 0.5097 0.4318 0.4578 -0.8961 0.4656 -0.8697 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16 16 19 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011959983 -934.178489209764 -0.64279 0.34686 -0.29593 17.64144 -16.54764 1.09380 -5.45993 3.86684 -1.59309 1.95497 4.96914 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:.1387,-1.5458,.4925;-1.2195,-1.3834,.7957;.5717,-2.8231,.6852;.3461,-1.169,-.8615;.9047,-.6144,1.3913;1.9012,-.5515,1.1842;.5434,.369,1.4493;-2.7,.6996,1.513;.4456,.6155,-1.397;.1369,1.7506,1.3373;-.8426,1.8006,1.4517;3.3337,-.2408,.7288;3.3269,.5471,.1368;.2762,1.9179,.3874;3.7395,-.9566,.2353;-2.5449,1.6095,1.2473;-2.6306,1.6097,.2784;.4043,1.5808,-1.4648;-.5194,1.7606,-1.7088;-2.4124,1.4061,-1.595;-2.5175,.4306,-1.7169;-3.0786,1.8237,-2.1444;3.1382,1.9605,-.8283;2.2606,1.9995,-1.2389;3.2045,2.7492,-.2861;-2.6103,-1.2552,-1.7359;-1.8934,-1.6223,-2.2602;-2.3731,-1.4972,-.8308; 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 951.5873160180 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 2.001e-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 0.026 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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22 13 17 15 16 16 19 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011959455 -934.178494352568 -0.65249 0.35390 -0.29858 17.64526 -16.55437 1.09089 -5.45871 3.86418 -1.59453 1.95492 4.96902 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:.1414,-1.5477,.4911;-1.2174,-1.3894,.7947;.5781,-2.824,.6829;.3468,-1.1691,-.8628;.9046,-.6149,1.3903;1.901,-.5507,1.1845;.5415,.3682,1.4493;-2.7043,.6951,1.506;.4483,.6144,-1.3959;.1334,1.7478,1.3392;-.8465,1.7968,1.451;3.3347,-.237,.7316;3.3289,.5502,.1388;.2756,1.918,.3903;3.744,-.9523,.2409;-2.5468,1.6053,1.2427;-2.6308,1.6083,.2735;.409,1.58,-1.4632;-.513,1.7618,-1.7115;-2.4106,1.4096,-1.5961;-2.5189,.4339,-1.7153;-3.0783,1.8276,-2.1431;3.1402,1.9598,-.8304;2.2621,1.9977,-1.2404;3.2069,2.75,-.2899;-2.6181,-1.2504,-1.7259;-1.9154,-1.628,-2.2633;-2.3666,-1.4899,-.823; 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 951.5411857664 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 1.998e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.083 sec Total time needed 0.135 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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19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011957074 -934.178503009531 -0.67785 0.37506 -0.30279 17.66405 -16.57043 1.09362 -5.45500 3.85160 -1.60340 1.96432 4.99291 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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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 951.5466609174 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 1.998e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.095 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 0.728126 -0.402503 -0.339190 -0.420457 -0.799280 0.520703 0.509983 0.431675 0.458380 -0.895803 0.465924 -0.869930 0.465242 0.436466 0.439973 -0.853915 0.445033 -0.902773 0.460838 -0.882878 0.462194 0.435674 -0.854085 0.463114 0.433842 -0.846351 0.441883 0.468115 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 4.2719 9.4025 9.3392 9.4205 8.7993 0.4793 0.4900 0.5683 0.5416 8.8958 0.5341 8.8699 0.5348 0.5635 0.5600 8.8539 0.5550 8.9028 0.5392 8.8829 0.5378 0.5643 8.8541 0.5369 0.5662 8.8464 0.5581 0.5319 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 0.7281 -0.4025 -0.3392 -0.4205 -0.7993 0.5207 0.5100 0.4317 0.4584 -0.8958 0.4659 -0.8699 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13 17 15 16 16 19 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011956917 -934.178507751258 -0.68939 0.38593 -0.30346 17.67069 -16.57600 1.09470 -5.44806 3.84224 -1.60582 1.96700 4.99973 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:.1452,-1.5495,.4866;-1.2153,-1.3952,.7898;.5844,-2.8252,.6767;.3505,-1.168,-.8654;.9043,-.6168,1.3893;1.9011,-.5501,1.186;.5392,.3661,1.4491;-2.71,.6917,1.5001;.4498,.6129,-1.3964;.1292,1.7437,1.3406;-.8514,1.7913,1.4493;3.335,-.2334,.7362;3.3302,.5534,.1427;.2746,1.9166,.3928;3.7485,-.9485,.2479;-2.5493,1.6018,1.2386;-2.6317,1.6078,.2691;.4117,1.5786,-1.4619;-.5086,1.7623,-1.7146;-2.4092,1.4133,-1.5976;-2.5184,.4375,-1.7157;-3.0779,1.8311,-2.1438;3.1428,1.9593,-.8328;2.2634,1.9962,-1.2404;3.2126,2.7518,-.2968;-2.6248,-1.245,-1.712;-1.9355,-1.6304,-2.2581;-2.3605,-1.4823,-.8132; 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 951.6344541916 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 1.996e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.172 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 15 16 16 19 17 18 18 19 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011957509 -934.178511602643 -0.70900 0.40812 -0.30088 17.68258 -16.58390 1.09869 -5.42695 3.81583 -1.61113 1.97316 5.01538 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:.1452,-1.5495,.4866;-1.2153,-1.3952,.7898;.5844,-2.8252,.6767;.3505,-1.168,-.8654;.9043,-.6168,1.3893;1.9011,-.5501,1.186;.5392,.3661,1.4491;-2.71,.6917,1.5001;.4498,.6129,-1.3964;.1292,1.7437,1.3406;-.8514,1.7913,1.4493;3.335,-.2334,.7362;3.3302,.5534,.1427;.2746,1.9166,.3928;3.7485,-.9485,.2479;-2.5493,1.6018,1.2386;-2.6317,1.6078,.2691;.4117,1.5786,-1.4619;-.5086,1.7623,-1.7146;-2.4092,1.4133,-1.5976;-2.5184,.4375,-1.7157;-3.0779,1.8311,-2.1438;3.1428,1.9593,-.8328;2.2634,1.9962,-1.2404;3.2126,2.7518,-.2968;-2.6248,-1.245,-1.712;-1.9355,-1.6304,-2.2581;-2.3605,-1.4823,-.8132; 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 951.6344541916 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 1.996e-02 Time for diagonalization 0.078 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.162 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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