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:-.7152,.5386,2.0687;-1.3036,1.2665,2.2742;-1.2137,-.0364,1.4363;-2.1833,-1.8484,.6442;1.6109,.373,-1.5392;1.569,1.1722,-2.0702;-.45,-1.3027,-1.7883;-.8259,-1.1515,-2.6579;1.6415,.6858,-.6011;.3391,-.7113,-1.7246;-2.0344,-.9596,.316;-1.4796,-1.0696,-.4949;1.5893,1.2639,.9658;2.2649,.873,1.5224;.7278,1.0285,1.39; 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 207.3501508300 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 3.101e-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 0.011 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:-.7152,.5386,2.0687;-1.3036,1.2665,2.2742;-1.2137,-.0364,1.4363;-2.1833,-1.8484,.6442;1.6109,.373,-1.5392;1.569,1.1722,-2.0702;-.45,-1.3027,-1.7883;-.8259,-1.1515,-2.6579;1.6415,.6858,-.6011;.3391,-.7113,-1.7246;-2.0344,-.9596,.316;-1.4796,-1.0696,-.4949;1.5893,1.2639,.9658;2.2649,.873,1.5224;.7278,1.0285,1.39; -381.39480622 207.35015083 -588.74495705 -938.69659337 349.95163632 -760.55552794 379.16072172 2.00589218 24.999971511308 24.999971511308 49.999943022615 -25.064512486084 -2.231416872637 -27.295929358721 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 -529.9175 -529.9044 -529.8740 -529.8608 -529.8551 -30.3366 -30.0204 -30.0088 -29.4901 -29.4548 -16.0529 -15.9111 -15.8765 -15.8452 -15.7756 -13.0323 -12.9620 -11.7546 -11.6655 -10.9228 -9.8802 -9.7826 -9.7393 -9.7264 -9.6135 3.2133 4.0497 4.1358 4.9225 4.9546 7.5504 8.8792 8.9279 10.3498 10.3996 22.6367 23.0792 23.5038 23.6242 24.3783 25.0858 25.6541 26.0067 26.1591 27.0185 27.4635 27.7482 27.8288 28.8683 29.1349 31.7351 31.9232 32.7536 33.1558 33.2730 33.3356 33.8009 34.1287 36.4486 36.5858 47.6713 47.8128 48.3789 48.5203 48.6628 48.8091 48.8707 48.9519 48.9839 48.9951 49.1810 49.2008 49.7495 49.7906 49.8787 52.5679 52.7072 53.5968 54.4070 54.4501 68.5356 69.3328 69.5413 69.5960 70.0498 74.7980 75.8969 76.0301 77.0941 77.2146 688.6412 688.6991 695.2567 695.3852 696.1588 -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 -0.880791 0.418357 0.461207 0.418962 -0.878248 0.414130 -0.879102 0.415447 0.461964 0.464464 -0.879039 0.462514 -0.881018 0.419307 0.461845 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 8.8808 0.5816 0.5388 0.5810 8.8782 0.5859 8.8791 0.5846 0.5380 0.5355 8.8790 0.5375 8.8810 0.5807 0.5382 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 -0.8808 0.4184 0.4612 0.4190 -0.8782 0.4141 -0.8791 0.4154 0.4620 0.4645 -0.8790 0.4625 -0.8810 0.4193 0.4618 1.6481 0.8049 0.8134 0.8042 1.6482 0.8083 1.6486 0.8076 0.8124 0.8099 1.6523 0.8121 1.6493 0.8041 0.8128 1.6481 0.8049 0.8134 0.8042 1.6482 0.8083 1.6486 0.8076 0.8124 0.8099 1.6523 0.8121 1.6493 0.8041 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8050 0.6411 0.1702 0.1722 0.8047 0.8082 0.6421 0.1659 0.8065 0.6430 0.1683 0.1705 0.6435 0.8045 0.6423 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.003973508 -381.362691714063 -0.38686 0.04068 -0.34618 0.31813 -0.05359 0.26454 -0.27260 0.04024 -0.23236 0.49377 1.25507 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:-.7153,.5388,2.0671;-1.3032,1.2674,2.271;-1.2144,-.0369,1.4362;-2.1821,-1.8497,.6436;1.6098,.3731,-1.538;1.5714,1.1705,-2.0684;-.4505,-1.3021,-1.7877;-.8284,-1.1486,-2.6544;1.6422,.6871,-.6008;.3382,-.7103,-1.7241;-2.0347,-.9612,.3153;-1.4795,-1.0715,-.4949;1.5895,1.2644,.9654;2.2652,.8735,1.5213;.7285,1.0275,1.3899; 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 207.4141200818 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 3.098e-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 0.019 sec Total time needed 0.022 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:-.7153,.5388,2.0671;-1.3032,1.2674,2.271;-1.2144,-.0369,1.4362;-2.1821,-1.8497,.6436;1.6098,.3731,-1.538;1.5714,1.1705,-2.0684;-.4505,-1.3021,-1.7877;-.8284,-1.1486,-2.6544;1.6422,.6871,-.6008;.3382,-.7103,-1.7241;-2.0347,-.9612,.3153;-1.4795,-1.0715,-.4949;1.5895,1.2644,.9654;2.2652,.8735,1.5213;.7285,1.0275,1.3899; -381.39481004 207.41412008 -588.80893012 -938.81833196 350.00940184 -760.56735225 379.17254221 2.00586084 24.999971359318 24.999971359318 49.999942718637 -25.066063688283 -2.231558957379 -27.297622645662 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 -529.9144 -529.8993 -529.8762 -529.8575 -529.8551 -30.3444 -30.0274 -30.0179 -29.4981 -29.4625 -16.0611 -15.9133 -15.8792 -15.8487 -15.7858 -13.0344 -12.9683 -11.7576 -11.6702 -10.9260 -9.8821 -9.7825 -9.7421 -9.7276 -9.6163 3.2210 4.0573 4.1435 4.9309 4.9652 7.5587 8.8832 8.9368 10.3594 10.4038 22.6348 23.0761 23.5040 23.6237 24.3862 25.0964 25.6577 26.0145 26.1619 27.0273 27.4705 27.7615 27.8350 28.8761 29.1429 31.7377 31.9299 32.7547 33.1615 33.2791 33.3429 33.8103 34.1314 36.4515 36.5948 47.6734 47.8148 48.3749 48.5139 48.6565 48.8074 48.8674 48.9461 48.9805 48.9921 49.1781 49.1986 49.7483 49.7914 49.8773 52.5652 52.7026 53.5981 54.4052 54.4511 68.5810 69.3744 69.5649 69.6034 70.1147 74.8182 75.9062 76.0537 77.1336 77.2338 688.6506 688.7116 695.2620 695.3974 696.1650 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 -0.880734 0.418408 0.461209 0.418897 -0.878624 0.414370 -0.879205 0.415591 0.461996 0.464590 -0.879148 0.462478 -0.881026 0.419307 0.461892 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 8.8807 0.5816 0.5388 0.5811 8.8786 0.5856 8.8792 0.5844 0.5380 0.5354 8.8791 0.5375 8.8810 0.5807 0.5381 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 -0.8807 0.4184 0.4612 0.4189 -0.8786 0.4144 -0.8792 0.4156 0.4620 0.4646 -0.8791 0.4625 -0.8810 0.4193 0.4619 1.6482 0.8048 0.8134 0.8042 1.6478 0.8080 1.6486 0.8074 0.8124 0.8098 1.6521 0.8121 1.6493 0.8041 0.8127 1.6482 0.8048 0.8134 0.8042 1.6478 0.8080 1.6486 0.8074 0.8124 0.8098 1.6521 0.8121 1.6493 0.8041 0.8127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8050 0.6412 0.1701 0.1720 0.8048 0.8080 0.6421 0.1658 0.8063 0.6430 0.1685 0.1706 0.6434 0.8045 0.6423 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.003974726 -381.362703983002 -0.38260 0.04058 -0.34201 0.31875 -0.05237 0.26638 -0.27054 0.03943 -0.23110 0.49127 1.24870 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:-.715,.539,2.065;-1.3027,1.2688,2.2651;-1.2134,-.0382,1.4354;-2.1802,-1.8533,.6426;1.6094,.3725,-1.5366;1.5752,1.1695,-2.0663;-.4515,-1.3012,-1.7868;-.8328,-1.1424,-2.6505;1.6409,.6859,-.5993;.3373,-.7098,-1.7224;-2.0358,-.9642,.3153;-1.479,-1.0727,-.4941;1.5904,1.266,.9651;2.2653,.8741,1.5212;.7288,1.0279,1.3879; 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 207.4510335328 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 0.043 sec Total time needed 0.056 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:-.715,.539,2.065;-1.3027,1.2688,2.2651;-1.2134,-.0382,1.4354;-2.1802,-1.8533,.6426;1.6094,.3725,-1.5366;1.5752,1.1695,-2.0663;-.4515,-1.3012,-1.7868;-.8328,-1.1424,-2.6505;1.6409,.6859,-.5993;.3373,-.7098,-1.7224;-2.0358,-.9642,.3153;-1.479,-1.0727,-.4941;1.5904,1.266,.9651;2.2653,.8741,1.5212;.7288,1.0279,1.3879; -381.39481552 207.45103353 -588.84584905 -938.88569642 350.03984737 -760.57178036 379.17696484 2.00584912 24.999971792070 24.999971792070 49.999943584140 -25.066625821106 -2.231621417368 -27.298247238474 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 -529.9162 -529.8957 -529.8821 -529.8598 -529.8556 -30.3499 -30.0338 -30.0225 -29.5021 -29.4682 -16.0684 -15.9167 -15.8793 -15.8538 -15.7906 -13.0369 -12.9733 -11.7606 -11.6737 -10.9317 -9.8844 -9.7836 -9.7467 -9.7282 -9.6199 3.2217 4.0586 4.1453 4.9330 4.9685 7.5569 8.8824 8.9425 10.3628 10.4001 22.6323 23.0751 23.5010 23.6202 24.3857 25.1001 25.6537 26.0184 26.1595 27.0320 27.4704 27.7669 27.8347 28.8839 29.1508 31.7350 31.9327 32.7645 33.1520 33.2798 33.3387 33.8167 34.1300 36.4551 36.6002 47.6758 47.8176 48.3696 48.5090 48.6513 48.8045 48.8616 48.9395 48.9741 48.9888 49.1749 49.1955 49.7465 49.7923 49.8744 52.5589 52.6990 53.5927 54.4029 54.4535 68.5920 69.3845 69.5670 69.5913 70.1330 74.8421 75.9100 76.0791 77.1397 77.2190 688.6528 688.7150 695.2657 695.4116 696.1651 -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 -0.880572 0.418502 0.461088 0.418835 -0.878859 0.414537 -0.879187 0.415714 0.461918 0.464671 -0.879193 0.462298 -0.880929 0.419377 0.461798 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 8.8806 0.5815 0.5389 0.5812 8.8789 0.5855 8.8792 0.5843 0.5381 0.5353 8.8792 0.5377 8.8809 0.5806 0.5382 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 -0.8806 0.4185 0.4611 0.4188 -0.8789 0.4145 -0.8792 0.4157 0.4619 0.4647 -0.8792 0.4623 -0.8809 0.4194 0.4618 1.6485 0.8047 0.8136 0.8043 1.6475 0.8078 1.6488 0.8073 0.8125 0.8097 1.6521 0.8123 1.6495 0.8040 0.8128 1.6485 0.8047 0.8136 0.8043 1.6475 0.8078 1.6488 0.8073 0.8125 0.8097 1.6521 0.8123 1.6495 0.8040 0.8128 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8049 0.6415 0.1702 0.1720 0.8049 0.8079 0.6419 0.1658 0.8062 0.6429 0.1688 0.1709 0.6433 0.8044 0.6423 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.003976792 -381.362706466330 -0.37934 0.04108 -0.33827 0.32105 -0.05150 0.26955 -0.27030 0.03941 -0.23088 0.49030 1.24623 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:-.7152,.5399,2.0618;-1.3027,1.2714,2.257;-1.2137,-.0399,1.4349;-2.1783,-1.8588,.6431;1.6089,.3712,-1.5341;1.5817,1.1668,-2.0664;-.4532,-1.2993,-1.7864;-.84,-1.1333,-2.6464;1.6422,.6872,-.5977;.3359,-.7083,-1.7218;-2.0363,-.9692,.3161;-1.4793,-1.0766,-.4935;1.5911,1.2672,.9654;2.2661,.8756,1.5215;.7296,1.0282,1.388; 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 207.4821190418 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 3.094e-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:-.7152,.5399,2.0618;-1.3027,1.2714,2.257;-1.2137,-.0399,1.4349;-2.1783,-1.8588,.6431;1.6089,.3712,-1.5341;1.5817,1.1668,-2.0664;-.4532,-1.2993,-1.7864;-.84,-1.1333,-2.6464;1.6422,.6872,-.5977;.3359,-.7083,-1.7218;-2.0363,-.9692,.3161;-1.4793,-1.0766,-.4935;1.5911,1.2672,.9654;2.2661,.8756,1.5215;.7296,1.0282,1.388; -381.39482656 207.48211904 -588.87694560 -938.94830921 350.07136361 -760.57199605 379.17716949 2.00584860 24.999971896426 24.999971896426 49.999943792852 -25.066668494900 -2.231652244887 -27.298320739787 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 -529.9153 -529.8907 -529.8826 -529.8614 -529.8531 -30.3498 -30.0351 -30.0205 -29.4993 -29.4685 -16.0653 -15.9142 -15.8744 -15.8571 -15.7925 -13.0361 -12.9740 -11.7595 -11.6752 -10.9317 -9.8826 -9.7819 -9.7476 -9.7271 -9.6186 3.2229 4.0586 4.1457 4.9340 4.9676 7.5608 8.8844 8.9473 10.3726 10.4043 22.6291 23.0759 23.5002 23.6178 24.3834 25.0989 25.6488 26.0254 26.1595 27.0321 27.4651 27.7717 27.8357 28.8806 29.1541 31.7263 31.9455 32.7567 33.1558 33.2865 33.3442 33.8240 34.1275 36.4583 36.6024 47.6801 47.8197 48.3710 48.5084 48.6525 48.8059 48.8610 48.9386 48.9753 48.9926 49.1772 49.1964 49.7495 49.7956 49.8762 52.5552 52.6932 53.5951 54.4008 54.4523 68.6034 69.3967 69.5701 69.5901 70.1357 74.8439 75.9133 76.0876 77.1739 77.2399 688.6583 688.7204 695.2733 695.4223 696.1742 -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 -0.880427 0.418508 0.461090 0.418705 -0.879055 0.414509 -0.879011 0.415641 0.462018 0.464848 -0.879333 0.462199 -0.880935 0.419363 0.461880 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 8.8804 0.5815 0.5389 0.5813 8.8791 0.5855 8.8790 0.5844 0.5380 0.5352 8.8793 0.5378 8.8809 0.5806 0.5381 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 -0.8804 0.4185 0.4611 0.4187 -0.8791 0.4145 -0.8790 0.4156 0.4620 0.4648 -0.8793 0.4622 -0.8809 0.4194 0.4619 1.6487 0.8047 0.8137 0.8044 1.6472 0.8079 1.6491 0.8073 0.8124 0.8096 1.6518 0.8124 1.6495 0.8040 0.8127 1.6487 0.8047 0.8137 0.8044 1.6472 0.8079 1.6491 0.8073 0.8124 0.8096 1.6518 0.8124 1.6495 0.8040 0.8127 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8049 0.6416 0.1703 0.1719 0.8050 0.8079 0.6417 0.1658 0.8063 0.6428 0.1692 0.1710 0.6430 0.8044 0.6421 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.003977229 -381.362709225160 -0.37385 0.04164 -0.33221 0.32679 -0.05147 0.27532 -0.27210 0.04009 -0.23201 0.48989 1.24520 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:-.7152,.5399,2.0618;-1.3027,1.2714,2.257;-1.2137,-.0399,1.4349;-2.1783,-1.8588,.6431;1.6089,.3712,-1.5341;1.5817,1.1668,-2.0664;-.4532,-1.2993,-1.7864;-.84,-1.1333,-2.6464;1.6422,.6872,-.5977;.3359,-.7083,-1.7218;-2.0363,-.9692,.3161;-1.4793,-1.0766,-.4935;1.5911,1.2672,.9654;2.2661,.8756,1.5215;.7296,1.0282,1.388; 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 207.4821190418 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 3.094e-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 0.011 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:-.7152,.5399,2.0618;-1.3027,1.2714,2.257;-1.2137,-.0399,1.4349;-2.1783,-1.8588,.6431;1.6089,.3712,-1.5341;1.5817,1.1668,-2.0664;-.4532,-1.2993,-1.7864;-.84,-1.1333,-2.6464;1.6422,.6872,-.5977;.3359,-.7083,-1.7218;-2.0363,-.9692,.3161;-1.4793,-1.0766,-.4935;1.5911,1.2672,.9654;2.2661,.8756,1.5215;.7296,1.0282,1.388; -381.39482174 207.48211904 -588.87694078 -938.94801354 350.07107277 -760.57168814 379.17686641 2.00584940 24.999971896157 24.999971896157 49.999943792314 -25.066659690877 -2.231651911427 -27.298311602304 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 -529.9145 -529.8895 -529.8839 -529.8613 -529.8511 -30.3496 -30.0351 -30.0202 -29.4990 -29.4685 -16.0650 -15.9143 -15.8742 -15.8572 -15.7920 -13.0360 -12.9737 -11.7595 -11.6748 -10.9315 -9.8823 -9.7817 -9.7479 -9.7268 -9.6181 3.2230 4.0586 4.1457 4.9340 4.9676 7.5609 8.8846 8.9474 10.3728 10.4044 22.6292 23.0760 23.5001 23.6179 24.3835 25.0991 25.6490 26.0256 26.1595 27.0323 27.4653 27.7719 27.8357 28.8806 29.1543 31.7265 31.9457 32.7569 33.1558 33.2868 33.3444 33.8240 34.1278 36.4585 36.6025 47.6803 47.8199 48.3710 48.5086 48.6527 48.8059 48.8611 48.9388 48.9754 48.9928 49.1774 49.1966 49.7498 49.7957 49.8763 52.5553 52.6934 53.5953 54.4008 54.4526 68.6036 69.3969 69.5699 69.5902 70.1359 74.8441 75.9133 76.0878 77.1741 77.2400 688.6583 688.7215 695.2736 695.4231 696.1745 -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 -0.880449 0.418515 0.461097 0.418696 -0.879026 0.414496 -0.879006 0.415634 0.462009 0.464846 -0.879315 0.462193 -0.880935 0.419363 0.461883 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 8.8804 0.5815 0.5389 0.5813 8.8790 0.5855 8.8790 0.5844 0.5380 0.5352 8.8793 0.5378 8.8809 0.5806 0.5381 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 -0.8804 0.4185 0.4611 0.4187 -0.8790 0.4145 -0.8790 0.4156 0.4620 0.4648 -0.8793 0.4622 -0.8809 0.4194 0.4619 1.6487 0.8047 0.8137 0.8044 1.6472 0.8079 1.6491 0.8073 0.8124 0.8096 1.6518 0.8124 1.6495 0.8040 0.8127 1.6487 0.8047 0.8137 0.8044 1.6472 0.8079 1.6491 0.8073 0.8124 0.8096 1.6518 0.8124 1.6495 0.8040 0.8127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8049 0.6416 0.1703 0.1719 0.8050 0.8079 0.6417 0.1658 0.8063 0.6428 0.1692 0.1710 0.6430 0.8044 0.6421 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.003977229 -381.362704399763 -0.37385 0.04161 -0.33224 0.32679 -0.05152 0.27527 -0.27210 0.04010 -0.23200 0.48988 1.24519