Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4358,-1.5699,1.554;-.0893,-1.7911,2.4187;.3326,-1.6033,.9347;-1.2351,-.1099,1.4412;1.644,-1.5368,-.1219;2.4896,-1.3163,.2698;1.2186,.4302,-1.859;.4957,1.0054,-1.5077;1.4859,-.8386,-.8037;.918,.1357,-2.7197;-1.7258,.7363,1.3009;-2.6433,.4817,1.1906;-.7722,1.9021,-.8883;-.5097,2.7818,-.6141;-1.1502,1.4733,-.0814; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3914103362 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 3.104e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4358,-1.5699,1.554;-.0893,-1.7911,2.4187;.3326,-1.6033,.9347;-1.2351,-.1099,1.4412;1.644,-1.5368,-.1219;2.4896,-1.3163,.2698;1.2186,.4302,-1.859;.4957,1.0054,-1.5077;1.4859,-.8386,-.8037;.918,.1357,-2.7197;-1.7258,.7363,1.3009;-2.6433,.4817,1.1906;-.7722,1.9021,-.8883;-.5097,2.7818,-.6141;-1.1502,1.4733,-.0814; -381.39476607 207.39141034 -588.78617641 -938.76363663 349.97746022 -760.57091014 379.17614407 2.00585116 25.000013493544 25.000013493544 50.000026987087 -25.066481768223 -2.231508089805 -27.297989858028 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9265 -529.9066 -529.8696 -529.8595 -529.8522 -30.3499 -30.0352 -30.0221 -29.5082 -29.4684 -16.0684 -15.9095 -15.8868 -15.8621 -15.7898 -13.0317 -12.9691 -11.7634 -11.6738 -10.9361 -9.8890 -9.7878 -9.7425 -9.7324 -9.6219 3.2183 4.0609 4.1393 4.9295 4.9665 7.5541 8.8734 8.9242 10.3438 10.3899 22.6225 23.0880 23.5133 23.6237 24.3992 25.1053 25.6604 26.0112 26.1633 27.0158 27.4985 27.7614 27.8526 28.8471 29.1340 31.7212 31.9364 32.7670 33.1341 33.2617 33.3191 33.8071 34.1233 36.4529 36.6054 47.6659 47.8082 48.3746 48.5146 48.6530 48.8069 48.8606 48.9466 48.9724 48.9888 49.1721 49.1970 49.7407 49.7809 49.8699 52.5610 52.7008 53.6060 54.3971 54.4701 68.5671 69.3677 69.5519 69.6043 70.1079 74.8131 75.8677 76.0509 77.0990 77.1958 688.6449 688.7043 695.2515 695.3641 696.1542 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.879036 0.415896 0.464202 0.462381 -0.878401 0.414429 -0.880533 0.461637 0.461654 0.419434 -0.878629 0.418866 -0.881027 0.418364 0.460764 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8790 0.5841 0.5358 0.5376 8.8784 0.5856 8.8805 0.5384 0.5383 0.5806 8.8786 0.5811 8.8810 0.5816 0.5392 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8790 0.4159 0.4642 0.4624 -0.8784 0.4144 -0.8805 0.4616 0.4617 0.4194 -0.8786 0.4189 -0.8810 0.4184 0.4608 1.6489 0.8072 0.8104 0.8121 1.6482 0.8078 1.6499 0.8129 0.8129 0.8040 1.6529 0.8042 1.6473 0.8048 0.8140 1.6489 0.8072 0.8104 0.8121 1.6482 0.8078 1.6499 0.8129 0.8129 0.8040 1.6529 0.8042 1.6473 0.8048 0.8140 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 0.8062 0.6439 0.1681 0.1655 0.6437 0.8080 0.6428 0.6434 0.1704 0.8043 0.1691 0.8048 0.1725 0.8050 0.6414 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.003975429 -381.362690495695 0.19679 -0.03947 0.15732 0.24556 -0.03383 0.21173 0.46370 -0.05525 0.40844 0.48621 1.23586 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4359,-1.5695,1.5542;-.0886,-1.7862,2.4202;.3324,-1.6035,.9342;-1.237,-.1112,1.4424;1.6425,-1.5366,-.123;2.4909,-1.3214,.2672;1.2197,.4316,-1.8582;.4954,1.0059,-1.508;1.4868,-.837,-.804;.9203,.1367,-2.7195;-1.7266,.7358,1.3017;-2.644,.4812,1.1905;-.7725,1.9006,-.8883;-.5092,2.7803,-.6146;-1.1513,1.4736,-.0809; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3955527741 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 3.103e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4359,-1.5695,1.5542;-.0886,-1.7862,2.4202;.3324,-1.6035,.9342;-1.237,-.1112,1.4424;1.6425,-1.5366,-.123;2.4909,-1.3214,.2672;1.2197,.4316,-1.8582;.4954,1.0059,-1.508;1.4868,-.837,-.804;.9203,.1367,-2.7195;-1.7266,.7358,1.3017;-2.644,.4812,1.1905;-.7725,1.9006,-.8883;-.5092,2.7803,-.6146;-1.1513,1.4736,-.0809; -381.39477527 207.39555277 -588.79032805 -938.77496052 349.98463247 -760.56685636 379.17208109 2.00586197 25.000013798000 25.000013798000 50.000027596000 -25.065984340921 -2.231490264050 -27.297474604971 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9207 -529.9006 -529.8741 -529.8605 -529.8521 -30.3465 -30.0321 -30.0183 -29.5023 -29.4664 -16.0607 -15.9053 -15.8807 -15.8629 -15.7863 -13.0302 -12.9679 -11.7614 -11.6745 -10.9347 -9.8850 -9.7856 -9.7440 -9.7303 -9.6185 3.2178 4.0589 4.1386 4.9294 4.9623 7.5562 8.8727 8.9255 10.3478 10.3929 22.6231 23.0854 23.5124 23.6232 24.3970 25.1010 25.6582 26.0153 26.1619 27.0172 27.4903 27.7622 27.8507 28.8453 29.1378 31.7125 31.9402 32.7600 33.1406 33.2645 33.3214 33.8100 34.1250 36.4555 36.6016 47.6677 47.8092 48.3766 48.5160 48.6567 48.8095 48.8626 48.9484 48.9753 48.9938 49.1747 49.1995 49.7430 49.7840 49.8715 52.5556 52.6978 53.6082 54.3929 54.4677 68.5663 69.3713 69.5577 69.6021 70.0953 74.8010 75.8627 76.0457 77.1166 77.2104 688.6466 688.7063 695.2543 695.3709 696.1617 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878900 0.415771 0.464339 0.462289 -0.878486 0.414336 -0.880509 0.461723 0.461744 0.419373 -0.878603 0.418732 -0.880981 0.418378 0.460796 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8789 0.5842 0.5357 0.5377 8.8785 0.5857 8.8805 0.5383 0.5383 0.5806 8.8786 0.5813 8.8810 0.5816 0.5392 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8789 0.4158 0.4643 0.4623 -0.8785 0.4143 -0.8805 0.4617 0.4617 0.4194 -0.8786 0.4187 -0.8810 0.4184 0.4608 1.6490 0.8073 0.8102 0.8122 1.6480 0.8080 1.6500 0.8128 0.8127 0.8041 1.6529 0.8043 1.6474 0.8048 0.8140 1.6490 0.8073 0.8102 0.8122 1.6480 0.8080 1.6500 0.8128 0.8127 0.8041 1.6529 0.8043 1.6474 0.8048 0.8140 -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 0.8062 0.6437 0.1684 0.1655 0.6436 0.8081 0.6425 0.6432 0.1706 0.8044 0.1692 0.8049 0.1725 0.8050 0.6414 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.003975110 -381.362689557445 0.20095 -0.03960 0.16134 0.24537 -0.03341 0.21196 0.46168 -0.05593 0.40575 0.48538 1.23374 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.436,-1.5684,1.5551;-.0869,-1.7773,2.4226;.3321,-1.6024,.9343;-1.2368,-.1109,1.4415;1.6393,-1.5374,-.1252;2.4916,-1.3299,.2617;1.2226,.4344,-1.8567;.4962,1.0062,-1.5062;1.4854,-.8345,-.8037;.924,.1395,-2.7184;-1.7285,.7357,1.303;-2.645,.4783,1.1904;-.7735,1.8985,-.8889;-.5094,2.7776,-.614;-1.1524,1.4711,-.0816; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4077227869 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 3.104e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.436,-1.5684,1.5551;-.0869,-1.7773,2.4226;.3321,-1.6024,.9343;-1.2368,-.1109,1.4415;1.6393,-1.5374,-.1252;2.4916,-1.3299,.2617;1.2226,.4344,-1.8567;.4962,1.0062,-1.5062;1.4854,-.8345,-.8037;.924,.1395,-2.7184;-1.7285,.7357,1.303;-2.645,.4783,1.1904;-.7735,1.8985,-.8889;-.5094,2.7776,-.614;-1.1524,1.4711,-.0816; -381.39479163 207.40772279 -588.80251442 -938.79832471 349.99581030 -760.56530322 379.17051159 2.00586617 25.000013373765 25.000013373765 50.000026747531 -25.065660539667 -2.231491989416 -27.297152529083 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9257 -529.9014 -529.8791 -529.8655 -529.8560 -30.3480 -30.0342 -30.0183 -29.5012 -29.4675 -16.0608 -15.9063 -15.8784 -15.8639 -15.7864 -13.0322 -12.9700 -11.7628 -11.6784 -10.9400 -9.8857 -9.7868 -9.7474 -9.7298 -9.6211 3.2147 4.0558 4.1365 4.9287 4.9586 7.5507 8.8702 8.9272 10.3465 10.3891 22.6234 23.0837 23.5083 23.6187 24.3923 25.0974 25.6535 26.0153 26.1553 27.0198 27.4823 27.7603 27.8445 28.8526 29.1486 31.7032 31.9403 32.7572 33.1330 33.2659 33.3122 33.8145 34.1263 36.4594 36.5987 47.6701 47.8127 48.3726 48.5131 48.6558 48.8075 48.8590 48.9445 48.9700 48.9926 49.1735 49.1976 49.7426 49.7844 49.8691 52.5464 52.6907 53.5997 54.3863 54.4659 68.5615 69.3684 69.5525 69.5862 70.0870 74.8073 75.8638 76.0572 77.1086 77.1914 688.6445 688.7030 695.2604 695.3843 696.1646 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878790 0.415775 0.464416 0.462067 -0.878680 0.414372 -0.880417 0.461671 0.461723 0.419409 -0.878580 0.418695 -0.880795 0.418467 0.460667 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8788 0.5842 0.5356 0.5379 8.8787 0.5856 8.8804 0.5383 0.5383 0.5806 8.8786 0.5813 8.8808 0.5815 0.5393 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8788 0.4158 0.4644 0.4621 -0.8787 0.4144 -0.8804 0.4617 0.4617 0.4194 -0.8786 0.4187 -0.8808 0.4185 0.4607 1.6493 0.8073 0.8101 0.8124 1.6477 0.8080 1.6502 0.8128 0.8128 0.8040 1.6530 0.8043 1.6478 0.8047 0.8142 1.6493 0.8073 0.8101 0.8124 1.6477 0.8080 1.6502 0.8128 0.8128 0.8040 1.6530 0.8043 1.6478 0.8047 0.8142 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 0.8062 0.6434 0.1688 0.1656 0.6434 0.8080 0.6421 0.6429 0.1710 0.8044 0.1695 0.8050 0.1727 0.8050 0.6415 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.003976727 -381.362691195871 0.20896 -0.04014 0.16882 0.24319 -0.03242 0.21077 0.45939 -0.05661 0.40278 0.48493 1.23260 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4348,-1.5657,1.5577;-.0819,-1.7627,2.4263;.3317,-1.6011,.935;-1.2385,-.112,1.4413;1.6334,-1.539,-.1287;2.4912,-1.3453,.2527;1.227,.4388,-1.8534;.4974,1.0078,-1.5043;1.4844,-.832,-.8044;.9318,.1444,-2.7164;-1.7311,.7342,1.303;-2.6472,.4751,1.1905;-.7749,1.8953,-.8893;-.5109,2.7743,-.6139;-1.1549,1.4684,-.0823; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4646483545 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 3.099e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4348,-1.5657,1.5577;-.0819,-1.7627,2.4263;.3317,-1.6011,.935;-1.2385,-.112,1.4413;1.6334,-1.539,-.1287;2.4912,-1.3453,.2527;1.227,.4388,-1.8534;.4974,1.0078,-1.5043;1.4844,-.832,-.8044;.9318,.1444,-2.7164;-1.7311,.7342,1.303;-2.6472,.4751,1.1905;-.7749,1.8953,-.8893;-.5109,2.7743,-.6139;-1.1549,1.4684,-.0823; -381.39481360 207.46464835 -588.85946195 -938.91224846 350.05278651 -760.56631979 379.17150619 2.00586359 25.000013925618 25.000013925618 50.000027851235 -25.065777942631 -2.231562997804 -27.297340940436 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9244 -529.8978 -529.8816 -529.8679 -529.8540 -30.3494 -30.0363 -30.0176 -29.4988 -29.4674 -16.0600 -15.9054 -15.8765 -15.8639 -15.7888 -13.0333 -12.9715 -11.7617 -11.6817 -10.9407 -9.8843 -9.7857 -9.7488 -9.7276 -9.6207 3.2163 4.0562 4.1377 4.9302 4.9594 7.5541 8.8758 8.9351 10.3582 10.3952 22.6224 23.0831 23.5058 23.6155 24.3898 25.0952 25.6477 26.0186 26.1501 27.0231 27.4749 27.7617 27.8380 28.8651 29.1599 31.6934 31.9498 32.7463 33.1387 33.2774 33.3198 33.8244 34.1324 36.4628 36.5987 47.6772 47.8205 48.3714 48.5117 48.6566 48.8071 48.8569 48.9414 48.9699 48.9959 49.1750 49.1980 49.7476 49.7892 49.8714 52.5370 52.6828 53.5953 54.3796 54.4636 68.5788 69.3853 69.5618 69.5809 70.1009 74.8194 75.8813 76.0767 77.1450 77.2111 688.6521 688.7109 695.2777 695.4072 696.1794 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878653 0.415703 0.464655 0.461977 -0.879069 0.414425 -0.880374 0.461758 0.461780 0.419396 -0.878687 0.418587 -0.880702 0.418500 0.460704 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8787 0.5843 0.5353 0.5380 8.8791 0.5856 8.8804 0.5382 0.5382 0.5806 8.8787 0.5814 8.8807 0.5815 0.5393 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8787 0.4157 0.4647 0.4620 -0.8791 0.4144 -0.8804 0.4618 0.4618 0.4194 -0.8787 0.4186 -0.8807 0.4185 0.4607 1.6496 0.8073 0.8099 0.8124 1.6471 0.8079 1.6503 0.8127 0.8127 0.8040 1.6528 0.8044 1.6480 0.8046 0.8142 1.6496 0.8073 0.8099 0.8124 1.6471 0.8079 1.6503 0.8127 0.8127 0.8040 1.6528 0.8044 1.6480 0.8046 0.8142 -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 0.8062 0.6431 0.1694 0.1657 0.6430 0.8080 0.6415 0.6425 0.1715 0.8044 0.1698 0.8051 0.1728 0.8050 0.6414 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.003978463 -381.362693243332 0.21982 -0.04083 0.17899 0.24100 -0.03149 0.20951 0.45414 -0.05680 0.39734 0.48354 1.22907 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4348,-1.5657,1.5577;-.0819,-1.7627,2.4263;.3317,-1.6011,.935;-1.2385,-.112,1.4413;1.6334,-1.539,-.1287;2.4912,-1.3453,.2527;1.227,.4388,-1.8534;.4974,1.0078,-1.5043;1.4844,-.832,-.8044;.9318,.1444,-2.7164;-1.7311,.7342,1.303;-2.6472,.4751,1.1905;-.7749,1.8953,-.8893;-.5109,2.7743,-.6139;-1.1549,1.4684,-.0823; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4646483545 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 3.099e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4348,-1.5657,1.5577;-.0819,-1.7627,2.4263;.3317,-1.6011,.935;-1.2385,-.112,1.4413;1.6334,-1.539,-.1287;2.4912,-1.3453,.2527;1.227,.4388,-1.8534;.4974,1.0078,-1.5043;1.4844,-.832,-.8044;.9318,.1444,-2.7164;-1.7311,.7342,1.303;-2.6472,.4751,1.1905;-.7749,1.8953,-.8893;-.5109,2.7743,-.6139;-1.1549,1.4684,-.0823; -381.39480761 207.46464835 -588.85945597 -938.91189663 350.05244066 -760.56593378 379.17112617 2.00586459 25.000013925732 25.000013925732 50.000027851464 -25.065766999019 -2.231562594087 -27.297329593106 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9249 -529.8964 -529.8822 -529.8664 -529.8524 -30.3492 -30.0362 -30.0173 -29.4986 -29.4671 -16.0599 -15.9054 -15.8761 -15.8638 -15.7885 -13.0332 -12.9712 -11.7616 -11.6813 -10.9405 -9.8842 -9.7853 -9.7489 -9.7272 -9.6204 3.2163 4.0563 4.1378 4.9302 4.9595 7.5542 8.8758 8.9353 10.3583 10.3953 22.6224 23.0832 23.5058 23.6156 24.3899 25.0954 25.6478 26.0188 26.1502 27.0232 27.4750 27.7618 27.8381 28.8653 29.1600 31.6936 31.9499 32.7466 33.1389 33.2776 33.3201 33.8245 34.1326 36.4630 36.5989 47.6774 47.8207 48.3715 48.5121 48.6566 48.8072 48.8571 48.9416 48.9700 48.9961 49.1751 49.1983 49.7478 49.7894 49.8716 52.5371 52.6831 53.5955 54.3798 54.4638 68.5790 69.3856 69.5621 69.5808 70.1010 74.8195 75.8813 76.0770 77.1452 77.2113 688.6525 688.7116 695.2778 695.4083 696.1799 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878662 0.415706 0.464655 0.461972 -0.879049 0.414416 -0.880354 0.461751 0.461771 0.419387 -0.878668 0.418579 -0.880712 0.418503 0.460705 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8787 0.5843 0.5353 0.5380 8.8790 0.5856 8.8804 0.5382 0.5382 0.5806 8.8787 0.5814 8.8807 0.5815 0.5393 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8787 0.4157 0.4647 0.4620 -0.8790 0.4144 -0.8804 0.4618 0.4618 0.4194 -0.8787 0.4186 -0.8807 0.4185 0.4607 1.6496 0.8073 0.8099 0.8124 1.6471 0.8079 1.6504 0.8127 0.8127 0.8040 1.6528 0.8044 1.6480 0.8046 0.8142 1.6496 0.8073 0.8099 0.8124 1.6471 0.8079 1.6504 0.8127 0.8127 0.8040 1.6528 0.8044 1.6480 0.8046 0.8142 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 0.8062 0.6431 0.1694 0.1657 0.6430 0.8080 0.6415 0.6425 0.1715 0.8044 0.1698 0.8051 0.1728 0.8049 0.6414 0 1 0 2 0 3 2 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 10 14 12 13 12 14 -0.003978463 -381.362687261014 0.21982 -0.04081 0.17901 0.24100 -0.03149 0.20951 0.45414 -0.05679 0.39736 0.48356 1.22912