Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.741,-1.3177,.3084;2.4082,-2.1885,.5249;1.2024,-2.3444,-1.1513;-1.0551,.8194,-3.156;-1.1027,.7423,-4.1103;-1.799,2.8856,-.0548;-2.4415,3.5623,.1652;-.6864,1.7344,-2.9494;-2.3157,2.1132,-.4117;2.7496,-1.6098,1.2645;3.6665,-1.8554,1.4;1.6445,-3.0443,-.6389;.9164,-3.4978,-.1811;1.8238,.8003,.1464;2.3175,.1001,.611;1.2283,1.2423,.8131;-1.1656,-.3237,2.6867;-1.9628,-.288,3.2184;-1.434,-.6652,1.7921;.6559,-2.4784,2.9816;1.4705,-2.1531,2.5605;.0898,-1.6947,3.0814;-3.049,.8369,-1.1498;-2.8782,.0174,-.6631;-2.5384,.7537,-1.9743;-.54,-3.7859,1.0327;-.1032,-3.3664,1.8238;-.7946,-4.6724,1.2933;.1321,1.9772,1.7737;-.3244,1.2606,2.2468;-.5445,2.3727,1.1958;.2347,-.748,-1.3545;.8227,-.1136,-.8776;-.1343,-.2746,-2.129;2.3735,2.8932,-1.4988;2.3368,2.102,-.9244;2.6316,3.6146,-.9232;-.1888,3.1284,-2.417;.755,3.0951,-2.1471;-.9922,-1.094,-.3065;-.6934,3.2484,-1.5963;-1.6509,-2.2747,.4502; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1303.6600315458 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 2.825e-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 0.082 sec Total time needed 0.096 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 4 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.741,-1.3177,.3084;2.4082,-2.1885,.5249;1.2024,-2.3444,-1.1513;-1.0551,.8194,-3.156;-1.1027,.7423,-4.1103;-1.799,2.8856,-.0548;-2.4415,3.5623,.1652;-.6864,1.7344,-2.9494;-2.3157,2.1132,-.4117;2.7496,-1.6098,1.2645;3.6665,-1.8554,1.4;1.6445,-3.0443,-.6389;.9164,-3.4978,-.1811;1.8238,.8003,.1464;2.3175,.1001,.611;1.2283,1.2423,.8131;-1.1656,-.3237,2.6867;-1.9628,-.288,3.2184;-1.434,-.6652,1.7921;.6559,-2.4784,2.9816;1.4705,-2.1531,2.5605;.0898,-1.6947,3.0814;-3.049,.8369,-1.1498;-2.8782,.0174,-.6631;-2.5384,.7537,-1.9743;-.54,-3.7859,1.0327;-.1032,-3.3664,1.8238;-.7946,-4.6724,1.2933;.1321,1.9772,1.7737;-.3244,1.2606,2.2468;-.5445,2.3727,1.1958;.2347,-.748,-1.3545;.8227,-.1136,-.8776;-.1343,-.2746,-2.129;2.3735,2.8932,-1.4988;2.3368,2.102,-.9244;2.6316,3.6146,-.9232;-.1888,3.1284,-2.417;.755,3.0951,-2.1471;-.9922,-1.094,-.3065;-.6934,3.2484,-1.5963;-1.6509,-2.2747,.4502; 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74.1517 74.2226 74.6643 75.2822 75.5495 75.6104 75.6715 75.8385 76.0012 76.6543 76.9681 77.1164 686.4198 687.7956 689.2786 690.8300 691.7209 692.6637 693.9345 694.5189 695.1527 695.5934 695.9851 696.5618 696.8533 697.2561 -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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.921738 0.459659 0.453500 -0.894298 0.430936 -0.883103 0.428835 0.469892 0.462872 -0.884405 0.428735 -0.890936 0.442402 -0.931554 0.458372 0.464500 -0.880198 0.428043 0.462359 -0.895049 0.445568 0.446072 -0.888541 0.448827 0.449280 -0.889275 0.456767 0.426342 -0.903999 0.447100 0.447385 -0.934778 0.460253 0.464962 -0.865761 0.461382 0.417779 -0.908063 0.456435 0.460387 0.439480 0.453573 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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9217 0.5403 0.5465 8.8943 0.5691 8.8831 0.5712 0.5301 0.5371 8.8844 0.5713 8.8909 0.5576 8.9316 0.5416 0.5355 8.8802 0.5720 0.5376 8.8950 0.5544 0.5539 8.8885 0.5512 0.5507 8.8893 0.5432 0.5737 8.9040 0.5529 0.5526 8.9348 0.5397 0.5350 8.8658 0.5386 0.5822 8.9081 0.5436 0.5396 0.5605 0.5464 8.0000 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 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9217 0.4597 0.4535 -0.8943 0.4309 -0.8831 0.4288 0.4699 0.4629 -0.8844 0.4287 -0.8909 0.4424 -0.9316 0.4584 0.4645 -0.8802 0.4280 0.4624 -0.8950 0.4456 0.4461 -0.8885 0.4488 0.4493 -0.8893 0.4568 0.4263 -0.9040 0.4471 0.4474 -0.9348 0.4603 0.4650 -0.8658 0.4614 0.4178 -0.9081 0.4564 0.4604 0.4395 0.4536 1.6576 0.8159 0.8100 1.6707 0.7970 1.6739 0.7972 0.8045 0.8131 1.6746 0.7980 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0.6201 0.1094 0.1143 0.7058 0.7091 0.1954 0.7251 0.7030 0.6183 0.7972 0.7029 0.7007 0.6376 0.6632 0.1847 0.6765 0.8056 0.1522 0.6660 0.7148 0 18 0 39 0 41 1 9 1 11 2 11 2 31 3 4 3 7 3 24 3 33 5 6 5 8 5 30 5 40 7 37 8 22 9 10 9 14 9 20 11 12 12 25 13 14 13 15 13 32 13 35 15 28 16 17 16 18 16 21 16 29 19 20 19 21 19 26 22 23 22 24 25 26 25 27 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 38 37 38 37 40 -0.018989269 -1067.881230254532 -0.75129 0.06501 -0.68628 -0.49127 0.10014 -0.39113 0.81819 -0.14682 0.67137 1.03668 2.63503 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-1.7403,-1.3174,.3086;2.4092,-2.1876,.5244;1.2035,-2.344,-1.1505;-1.0528,.8191,-3.1561;-1.1026,.7403,-4.1101;-1.7994,2.8864,-.0548;-2.4432,3.5622,.1642;-.6959,1.7394,-2.9517;-2.3144,2.1116,-.4091;2.7502,-1.6096,1.2647;3.6673,-1.8546,1.4001;1.6457,-3.0446,-.6392;.9178,-3.498,-.181;1.8242,.8012,.1473;2.3171,.0999,.6109;1.2267,1.241,.8141;-1.1665,-.3238,2.6874;-1.9637,-.2878,3.219;-1.4349,-.6651,1.7927;.6558,-2.4786,2.9816;1.4705,-2.1536,2.5604;.0899,-1.6946,3.0806;-3.049,.8376,-1.1499;-2.8795,.0171,-.6644;-2.5398,.7544,-1.9752;-.54,-3.7852,1.0324;-.1038,-3.3664,1.8243;-.7952,-4.6716,1.2923;.1319,1.9778,1.7747;-.3234,1.2598,2.2468;-.545,2.3714,1.1958;.2354,-.7474,-1.3545;.8218,-.1125,-.8763;-.1327,-.2741,-2.1292;2.3749,2.8916,-1.5;2.3373,2.1016,-.9239;2.6343,3.6138,-.9259;-.1878,3.1283,-2.4164;.7561,3.0927,-2.1471;-.9908,-1.0954,-.3057;-.6919,3.2489,-1.5957;-1.6528,-2.2749,.4497; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1303.5689140066 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 2.827e-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 0.048 sec Total time needed 0.063 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 4 223.99160000000003 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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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1303.5365145762 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. 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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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1303.4962590648 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 2.827e-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 0.023 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 4 223.99160000000003 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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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1303.4962590648 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 2.827e-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 0.035 sec Total time needed 0.049 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 4 223.99160000000003 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