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:-.0767,-1.9002,-.7983;.3726,-2.8384,-1.6839;-1.0958,-2.3457,.0221;1.0171,-1.4681,.0073;-.583,-.7183,-1.5833;-1.207,.0285,-1.1519;.158,-.2638,-2.0874;-2.26,1.9866,2.4657;2.6559,2.7482,-.4791;1.162,-1.3495,1.6786;1.4627,.4758,-2.6388;1.7827,.994,-1.8709;-1.9396,1.1471,-.7358;-1.5116,1.9411,-1.1322;2.1135,-.2107,-2.8037;-1.9252,1.2848,.2339;1.8954,2.1692,-.5593;1.6246,1.9328,.3773;-1.6453,1.4501,1.9611;-1.7182,.5155,2.3059;1.1574,-1.0878,2.6189;1.769,-1.6706,3.0725;-.433,3.1281,-1.7979;-.2752,2.9308,-2.724;.4136,2.9449,-1.352;-1.6379,-1.041,2.7346;-.6883,-1.1729,2.9019;-1.8175,-1.5825,1.9578;1.1558,1.7046,1.8849;1.3556,.8271,2.2438;.188,1.7822,1.9625; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1095.5637296085 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 1.914e-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 0.100 sec Total time needed 0.130 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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50.0180 50.4529 50.8733 51.5062 52.3074 52.5477 52.7778 52.9656 53.3057 53.6151 53.8546 54.0746 55.1035 56.1151 56.7295 60.2465 66.2198 66.7670 66.9997 67.5408 67.9516 68.3428 69.0977 69.4451 69.5664 69.7064 69.9896 71.3811 72.9711 73.0971 73.3968 73.7997 74.9085 75.3429 75.6208 75.9869 76.6586 80.7086 82.3726 87.8828 89.0602 89.9839 270.6088 687.0070 688.8056 690.3942 692.0705 692.9677 694.4584 695.6363 695.9397 698.3100 890.4381 891.8765 899.5296 -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 0.733425 -0.350308 -0.381363 -0.419302 -0.801474 0.519349 0.505822 0.437669 0.433995 0.478031 -0.868025 0.465041 -0.915245 0.461006 0.442925 0.463038 -0.892186 0.480419 -0.886251 0.470823 -0.876160 0.438522 -0.858109 0.429179 0.448950 -0.870763 0.453912 0.451942 -0.898042 0.448509 0.454674 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 4.2666 9.3503 9.3814 9.4193 8.8015 0.4807 0.4942 0.5623 0.5660 0.5220 8.8680 0.5350 8.9152 0.5390 0.5571 0.5370 8.8922 0.5196 8.8863 0.5292 8.8762 0.5615 8.8581 0.5708 0.5510 8.8708 0.5461 0.5481 8.8980 0.5515 0.5453 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 0.7334 -0.3503 -0.3814 -0.4193 -0.8015 0.5193 0.5058 0.4377 0.4340 0.4780 -0.8680 0.4650 -0.9152 0.4610 0.4429 0.4630 -0.8922 0.4804 -0.8863 0.4708 -0.8762 0.4385 -0.8581 0.4292 0.4490 -0.8708 0.4539 0.4519 -0.8980 0.4485 0.4547 3.6096 1.0628 1.0296 0.9870 1.8310 0.7488 0.7660 0.7911 0.7932 0.7874 1.6879 0.8024 1.6543 0.8136 0.7873 0.8091 1.6756 0.7965 1.6859 0.8027 1.6891 0.7911 1.6787 0.7983 0.8175 1.6885 0.8106 0.7972 1.6583 0.8140 0.8124 3.6096 1.0628 1.0296 0.9870 1.8310 0.7488 0.7660 0.7911 0.7932 0.7874 1.6879 0.8024 1.6543 0.8136 0.7873 0.8091 1.6756 0.7965 1.6859 0.8027 1.6891 0.7911 1.6787 0.7983 0.8175 1.6885 0.8106 0.7972 1.6583 0.8140 0.8124 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 1.0315 0.9434 0.8245 0.7396 0.1191 0.4643 0.5722 0.2754 0.1860 0.7876 0.7910 0.6582 0.6663 0.7839 0.1286 0.6542 0.6665 0.1571 0.1389 0.5955 0.1207 0.1984 0.6043 0.1155 0.1957 0.7884 0.1120 0.7953 0.6941 0.6993 0.7502 0.7178 0.6964 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 24 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013368012 -1010.460905322080 1.63093 -0.02825 1.60268 21.55488 -20.14382 1.41106 7.66698 -6.72629 0.94070 2.33336 5.93093 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:-.0773,-1.8995,-.7985;.3732,-2.838,-1.6833;-1.0973,-2.3455,.0204;1.0157,-1.4669,.0079;-.5833,-.7177,-1.584;-1.2085,.0287,-1.1538;.1582,-.2628,-2.0872;-2.2592,1.9861,2.4661;2.6557,2.7492,-.478;1.1606,-1.3497,1.6793;1.4637,.4757,-2.6384;1.7823,.9935,-1.8697;-1.9399,1.1476,-.7357;-1.5117,1.9414,-1.132;2.1141,-.2118,-2.8017;-1.9244,1.2845,.2341;1.8956,2.1697,-.5595;1.6225,1.9335,.3765;-1.644,1.4499,1.9617;-1.7191,.5147,2.3042;1.1582,-1.0879,2.6195;1.7701,-1.6711,3.072;-.4332,3.1282,-1.799;-.2749,2.9294,-2.7246;.4126,2.9438,-1.3519;-1.6376,-1.0411,2.7351;-.688,-1.173,2.9022;-1.8171,-1.5826,1.9583;1.1568,1.7049,1.8852;1.3565,.8271,2.2435;.1889,1.7817,1.9616; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1095.5285619170 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 1.916e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 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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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:-.0773,-1.8995,-.7985;.3732,-2.838,-1.6833;-1.0973,-2.3455,.0204;1.0157,-1.4669,.0079;-.5833,-.7177,-1.584;-1.2085,.0287,-1.1538;.1582,-.2628,-2.0872;-2.2592,1.9861,2.4661;2.6557,2.7492,-.478;1.1606,-1.3497,1.6793;1.4637,.4757,-2.6384;1.7823,.9935,-1.8697;-1.9399,1.1476,-.7357;-1.5117,1.9414,-1.132;2.1141,-.2118,-2.8017;-1.9244,1.2845,.2341;1.8956,2.1697,-.5595;1.6225,1.9335,.3765;-1.644,1.4499,1.9617;-1.7191,.5147,2.3042;1.1582,-1.0879,2.6195;1.7701,-1.6711,3.072;-.4332,3.1282,-1.799;-.2749,2.9294,-2.7246;.4126,2.9438,-1.3519;-1.6376,-1.0411,2.7351;-.688,-1.173,2.9022;-1.8171,-1.5826,1.9583;1.1568,1.7049,1.8852;1.3565,.8271,2.2435;.1889,1.7817,1.9616; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1095.5285619170 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 1.916e-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 0.035 sec Total time needed 0.064 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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H O H O H H H O H O H O H O H H O H H O H H 4.2665 9.3504 9.3812 9.4193 8.8016 0.4806 0.4943 0.5623 0.5659 0.5220 8.8680 0.5349 8.9152 0.5390 0.5570 0.5370 8.8923 0.5197 8.8863 0.5292 8.8761 0.5614 8.8581 0.5708 0.5511 8.8706 0.5461 0.5481 8.8980 0.5515 0.5453 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 0.7335 -0.3504 -0.3812 -0.4193 -0.8016 0.5194 0.5057 0.4377 0.4341 0.4780 -0.8680 0.4651 -0.9152 0.4610 0.4430 0.4630 -0.8923 0.4803 -0.8863 0.4708 -0.8761 0.4386 -0.8581 0.4292 0.4489 -0.8706 0.4539 0.4519 -0.8980 0.4485 0.4547 3.6095 1.0627 1.0297 0.9870 1.8309 0.7488 0.7661 0.7910 0.7932 0.7874 1.6879 0.8024 1.6542 0.8136 0.7873 0.8092 1.6755 0.7966 1.6859 0.8027 1.6891 0.7910 1.6787 0.7983 0.8176 1.6886 0.8107 0.7972 1.6585 0.8140 0.8123 3.6095 1.0627 1.0297 0.9870 1.8309 0.7488 0.7661 0.7910 0.7932 0.7874 1.6879 0.8024 1.6542 0.8136 0.7873 0.8092 1.6755 0.7966 1.6859 0.8027 1.6891 0.7910 1.6787 0.7983 0.8176 1.6886 0.8107 0.7972 1.6585 0.8140 0.8123 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 1.0314 0.9436 0.8245 0.7394 0.1191 0.4644 0.5722 0.2753 0.1862 0.7875 0.7909 0.6583 0.6662 0.7838 0.1287 0.6542 0.6665 0.1572 0.1390 0.5955 0.1207 0.1986 0.6043 0.1155 0.1957 0.7884 0.1120 0.7952 0.6941 0.6993 0.7503 0.7178 0.6964 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 24 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013368838 -1010.460907303934 1.63151 -0.03407 1.59744 21.54542 -20.13956 1.40586 7.66814 -6.72702 0.94112 2.32679 5.91424