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:1.9782,-1.1776,.4055;1.9353,-.2575,.0453;2.4703,-1.1126,1.2256;-1.5565,-.8456,.2456;-.5058,-2.0711,.6752;-.5625,-2.813,.068;1.8054,1.3096,-.5184;2.2028,1.4047,-1.3856;.4299,-1.7553,.6132;.8604,1.5784,-.634;-2.1668,-.0976,.0341;-2.6652,.0576,.8403;-.7408,1.958,-.9002;-1.0398,2.746,-.4408;-1.3103,1.2169,-.5828; 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 207.2616310987 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 3.100e-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 0.011 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:1.9782,-1.1776,.4055;1.9353,-.2575,.0453;2.4703,-1.1126,1.2256;-1.5565,-.8456,.2456;-.5058,-2.0711,.6752;-.5625,-2.813,.068;1.8054,1.3096,-.5184;2.2028,1.4047,-1.3856;.4299,-1.7553,.6132;.8604,1.5784,-.634;-2.1668,-.0976,.0341;-2.6652,.0576,.8403;-.7408,1.958,-.9002;-1.0398,2.746,-.4408;-1.3103,1.2169,-.5828; -381.39481476 207.26163110 -588.65644586 -938.51241282 349.85596697 -760.55285139 379.15803664 2.00589933 24.999992498069 24.999992498069 49.999984996139 -25.064064509404 -2.231382504707 -27.295447014111 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 -529.9386 -529.8938 -529.8913 -529.8647 -529.8543 -30.3408 -30.0337 -30.0031 -29.4946 -29.4545 -16.0582 -15.9285 -15.8684 -15.8234 -15.7991 -13.0368 -12.9502 -11.7551 -11.6796 -10.9392 -9.8859 -9.7804 -9.7474 -9.7192 -9.6244 3.2083 4.0322 4.1367 4.9218 4.9458 7.5322 8.8555 8.9520 10.3495 10.4014 22.6776 23.0751 23.5109 23.6214 24.3069 25.0846 25.6323 26.0440 26.1750 27.0159 27.3741 27.7620 27.7996 28.9400 29.1323 31.7005 31.9169 32.6892 33.1362 33.2330 33.3732 33.7974 34.1706 36.4411 36.6166 47.6609 47.8068 48.3836 48.5127 48.6645 48.7988 48.8643 48.9288 48.9764 48.9932 49.1637 49.1995 49.7355 49.7987 49.8748 52.5515 52.6817 53.6039 54.3252 54.5454 68.5212 69.3220 69.5323 69.5487 70.0206 74.7986 75.8581 76.1037 77.1010 77.2017 688.6274 688.6937 695.1877 695.4834 696.1614 -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 -0.880154 0.461830 0.418616 0.461217 -0.880252 0.418871 -0.880871 0.419158 0.461500 0.461829 -0.879030 0.414024 -0.876723 0.415313 0.464672 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 8.8802 0.5382 0.5814 0.5388 8.8803 0.5811 8.8809 0.5808 0.5385 0.5382 8.8790 0.5860 8.8767 0.5847 0.5353 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 -0.8802 0.4618 0.4186 0.4612 -0.8803 0.4189 -0.8809 0.4192 0.4615 0.4618 -0.8790 0.4140 -0.8767 0.4153 0.4647 1.6497 0.8126 0.8047 0.8135 1.6504 0.8044 1.6492 0.8040 0.8131 0.8131 1.6461 0.8083 1.6522 0.8078 0.8095 1.6497 0.8126 0.8047 0.8135 1.6504 0.8044 1.6492 0.8040 0.8131 0.8131 1.6461 0.8083 1.6522 0.8078 0.8095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6419 0.8048 0.1712 0.1704 0.1716 0.6421 0.8049 0.6418 0.8046 0.6421 0.1708 0.8084 0.1641 0.8065 0.6442 0 1 0 2 0 8 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003971750 -381.362693587367 0.02002 0.01014 0.03016 0.31376 -0.03200 0.28176 0.50157 -0.07473 0.42683 0.51233 1.30225 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:1.978,-1.1743,.4045;1.9363,-.2545,.0439;2.4696,-1.109,1.2244;-1.5641,-.8492,.2473;-.5063,-2.0693,.6742;-.5652,-2.8127,.0717;1.8104,1.3125,-.5194;2.2057,1.4039,-1.3877;.4296,-1.7555,.6107;.8653,1.5797,-.6347;-2.1685,-.0959,.0357;-2.6701,.0569,.8378;-.7374,1.9561,-.8965;-1.0398,2.739,-.4347;-1.309,1.2128,-.5863; 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 207.2922950117 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 0.008 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:1.978,-1.1743,.4045;1.9363,-.2545,.0439;2.4696,-1.109,1.2244;-1.5641,-.8492,.2473;-.5063,-2.0693,.6742;-.5652,-2.8127,.0717;1.8104,1.3125,-.5194;2.2057,1.4039,-1.3877;.4296,-1.7555,.6107;.8653,1.5797,-.6347;-2.1685,-.0959,.0357;-2.6701,.0569,.8378;-.7374,1.9561,-.8965;-1.0398,2.739,-.4347;-1.309,1.2128,-.5863; -381.39482424 207.29229501 -588.68711925 -938.56990487 349.88278562 -760.56439011 379.16956587 2.00586877 24.999991787047 24.999991787047 49.999983574094 -25.065744684625 -2.231519042759 -27.297263727384 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 -529.9277 -529.8884 -529.8856 -529.8638 -529.8507 -30.3452 -30.0378 -30.0106 -29.4986 -29.4648 -16.0606 -15.9285 -15.8705 -15.8339 -15.8043 -13.0357 -12.9604 -11.7539 -11.6826 -10.9352 -9.8861 -9.7802 -9.7455 -9.7236 -9.6206 3.2193 4.0456 4.1468 4.9333 4.9639 7.5446 8.8628 8.9512 10.3544 10.4037 22.6763 23.0784 23.5150 23.6255 24.3135 25.0949 25.6335 26.0557 26.1825 27.0271 27.3830 27.7708 27.8187 28.9372 29.1403 31.7184 31.9220 32.6957 33.1447 33.2425 33.3857 33.8078 34.1738 36.4405 36.6278 47.6485 47.8106 48.3819 48.5102 48.6603 48.7987 48.8656 48.9248 48.9790 48.9921 49.1668 49.1975 49.7389 49.7969 49.8738 52.5557 52.6837 53.6079 54.3356 54.5292 68.5683 69.3742 69.5510 69.5908 70.0948 74.8086 75.8774 76.0866 77.1189 77.2357 688.6352 688.7066 695.1801 695.4674 696.1603 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 -0.880350 0.461773 0.418595 0.461385 -0.880535 0.419010 -0.880667 0.419091 0.461699 0.462033 -0.879716 0.414369 -0.877185 0.415473 0.465024 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 8.8803 0.5382 0.5814 0.5386 8.8805 0.5810 8.8807 0.5809 0.5383 0.5380 8.8797 0.5856 8.8772 0.5845 0.5350 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 -0.8803 0.4618 0.4186 0.4614 -0.8805 0.4190 -0.8807 0.4191 0.4617 0.4620 -0.8797 0.4144 -0.8772 0.4155 0.4650 1.6493 0.8128 0.8047 0.8133 1.6500 0.8042 1.6496 0.8040 0.8130 0.8128 1.6454 0.8080 1.6519 0.8075 0.8091 1.6493 0.8128 0.8047 0.8133 1.6500 0.8042 1.6496 0.8040 0.8130 0.8128 1.6454 0.8080 1.6519 0.8075 0.8091 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6418 0.8048 0.1709 0.1707 0.1713 0.6421 0.8047 0.6419 0.8046 0.6423 0.1704 0.8080 0.1635 0.8063 0.6444 0 1 0 2 0 8 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003970655 -381.362724289786 0.00512 0.01160 0.01672 0.29400 -0.02907 0.26493 0.49583 -0.07302 0.42280 0.49923 1.26894 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:1.9761,-1.1693,.4024;1.938,-.2497,.0412;2.4676,-1.1042,1.2221;-1.5656,-.8471,.2454;-.5098,-2.0671,.6745;-.5675,-2.8138,.0778;1.8192,1.3171,-.5227;2.21,1.4039,-1.3934;.4245,-1.7498,.6099;.8731,1.5807,-.635;-2.1761,-.0986,.0329;-2.6779,.0518,.8334;-.7339,1.9494,-.8908;-1.0352,2.7298,-.4267;-1.3079,1.2077,-.5801; 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 207.2898383529 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 3.102e-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 0.008 sec Total time needed 0.013 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:1.9761,-1.1693,.4024;1.938,-.2497,.0412;2.4676,-1.1042,1.2221;-1.5656,-.8471,.2454;-.5098,-2.0671,.6745;-.5675,-2.8138,.0778;1.8192,1.3171,-.5227;2.21,1.4039,-1.3934;.4245,-1.7498,.6099;.8731,1.5807,-.635;-2.1761,-.0986,.0329;-2.6779,.0518,.8334;-.7339,1.9494,-.8908;-1.0352,2.7298,-.4267;-1.3079,1.2077,-.5801; -381.39481698 207.28983835 -588.68465533 -938.55417440 349.86951907 -760.57302313 379.17820616 2.00584583 24.999990965095 24.999990965095 49.999981930189 -25.066854953519 -2.231592463674 -27.298447417193 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 -529.9250 -529.8944 -529.8841 -529.8695 -529.8513 -30.3538 -30.0454 -30.0217 -29.5077 -29.4764 -16.0644 -15.9313 -15.8796 -15.8518 -15.8044 -13.0391 -12.9665 -11.7630 -11.6837 -10.9437 -9.8869 -9.7860 -9.7480 -9.7290 -9.6281 3.2222 4.0526 4.1493 4.9370 4.9753 7.5403 8.8638 8.9505 10.3487 10.3943 22.6692 23.0920 23.5189 23.6273 24.3179 25.1064 25.6315 26.0580 26.1818 27.0393 27.4081 27.7777 27.8143 28.9488 29.1492 31.7133 31.9192 32.7102 33.1317 33.2370 33.3682 33.8135 34.1776 36.4474 36.6280 47.6522 47.8098 48.3742 48.5001 48.6488 48.7950 48.8543 48.9206 48.9655 48.9851 49.1629 49.1883 49.7326 49.7893 49.8658 52.5552 52.6836 53.5990 54.3571 54.5091 68.5890 69.3973 69.5567 69.6043 70.1505 74.8313 75.8834 76.1011 77.0955 77.1950 688.6358 688.7066 695.1973 695.4578 696.1505 -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 -0.880438 0.461504 0.418528 0.461329 -0.880662 0.419486 -0.880316 0.419210 0.461651 0.461953 -0.879558 0.414582 -0.877279 0.415414 0.464596 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 0.5385 0.5815 0.5387 8.8807 0.5805 8.8803 0.5808 0.5383 0.5380 8.8796 0.5854 8.8773 0.5846 0.5354 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 0.4615 0.4185 0.4613 -0.8807 0.4195 -0.8803 0.4192 0.4617 0.4620 -0.8796 0.4146 -0.8773 0.4154 0.4646 1.6491 0.8130 0.8047 0.8132 1.6500 0.8039 1.6502 0.8039 0.8131 0.8129 1.6458 0.8078 1.6517 0.8075 0.8095 1.6491 0.8130 0.8047 0.8132 1.6500 0.8039 1.6502 0.8039 0.8131 0.8129 1.6458 0.8078 1.6517 0.8075 0.8095 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6418 0.8049 0.1706 0.1710 0.1713 0.6421 0.8043 0.6424 0.8046 0.6428 0.1700 0.8078 0.1641 0.8064 0.6444 0 1 0 2 0 8 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003971335 -381.362736141031 0.00685 0.01058 0.01743 0.28851 -0.03101 0.25750 0.50100 -0.07376 0.42724 0.49915 1.26873 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:1.9751,-1.1658,.4014;1.9405,-.2463,.0393;2.4665,-1.1013,1.2212;-1.5712,-.8497,.2453;-.5111,-2.0644,.675;-.5695,-2.8146,.0824;1.8253,1.32,-.5256;2.2128,1.4045,-1.3981;.4228,-1.747,.6086;.8783,1.5812,-.6353;-2.1797,-.1001,.031;-2.6856,.05,.8295;-.731,1.9456,-.8862;-1.0324,2.7249,-.4194;-1.3062,1.2039,-.5779; 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 207.2810646039 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 0.004 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 0.013 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:1.9751,-1.1658,.4014;1.9405,-.2463,.0393;2.4665,-1.1013,1.2212;-1.5712,-.8497,.2453;-.5111,-2.0644,.675;-.5695,-2.8146,.0824;1.8253,1.32,-.5256;2.2128,1.4045,-1.3981;.4228,-1.747,.6086;.8783,1.5812,-.6353;-2.1797,-.1001,.031;-2.6856,.05,.8295;-.731,1.9456,-.8862;-1.0324,2.7249,-.4194;-1.3062,1.2039,-.5779; -381.39482907 207.28106460 -588.67589367 -938.54057949 349.86468582 -760.57147180 379.17664273 2.00585001 24.999990250638 24.999990250638 49.999980501276 -25.066629832728 -2.231572374637 -27.298202207365 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 -529.9233 -529.8941 -529.8810 -529.8724 -529.8523 -30.3511 -30.0420 -30.0201 -29.5042 -29.4748 -16.0577 -15.9274 -15.8789 -15.8543 -15.8026 -13.0367 -12.9662 -11.7623 -11.6819 -10.9412 -9.8836 -9.7859 -9.7464 -9.7298 -9.6262 3.2219 4.0521 4.1468 4.9367 4.9711 7.5422 8.8675 8.9489 10.3543 10.3970 22.6679 23.0959 23.5214 23.6273 24.3156 25.1044 25.6264 26.0621 26.1804 27.0365 27.4088 27.7759 27.8118 28.9412 29.1488 31.7146 31.9237 32.7034 33.1353 33.2450 33.3667 33.8181 34.1719 36.4479 36.6240 47.6539 47.8110 48.3768 48.5006 48.6513 48.7968 48.8569 48.9222 48.9676 48.9881 49.1669 49.1883 49.7362 49.7891 49.8670 52.5586 52.6856 53.6019 54.3730 54.4938 68.5869 69.3885 69.5551 69.6023 70.1437 74.8283 75.8896 76.0932 77.1129 77.2059 688.6371 688.7081 695.2068 695.4493 696.1525 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 -0.880531 0.461448 0.418458 0.461517 -0.880751 0.419498 -0.880138 0.419211 0.461810 0.461993 -0.879617 0.414523 -0.877344 0.415288 0.464635 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 8.8805 0.5386 0.5815 0.5385 8.8808 0.5805 8.8801 0.5808 0.5382 0.5380 8.8796 0.5855 8.8773 0.5847 0.5354 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 -0.8805 0.4614 0.4185 0.4615 -0.8808 0.4195 -0.8801 0.4192 0.4618 0.4620 -0.8796 0.4145 -0.8773 0.4153 0.4646 1.6489 0.8131 0.8048 0.8130 1.6498 0.8039 1.6505 0.8039 0.8130 0.8128 1.6458 0.8078 1.6515 0.8075 0.8095 1.6489 0.8131 0.8048 0.8130 1.6498 0.8039 1.6505 0.8039 0.8130 0.8128 1.6458 0.8078 1.6515 0.8075 0.8095 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6418 0.8050 0.1704 0.1712 0.1712 0.6419 0.8043 0.6424 0.8046 0.6429 0.1698 0.8079 0.1642 0.8065 0.6444 0 1 0 2 0 8 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003970411 -381.362745829795 -0.00094 0.01175 0.01081 0.27866 -0.03063 0.24803 0.50317 -0.07431 0.42886 0.49554 1.25956 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:1.9719,-1.1586,.3993;1.9456,-.2404,.0325;2.4634,-1.0938,1.2194;-1.5821,-.8539,.2437;-.5146,-2.0582,.679;-.5721,-2.8151,.0934;1.8394,1.3253,-.5348;2.2205,1.4077,-1.4104;.4179,-1.7382,.6082;.8905,1.582,-.6382;-2.1901,-.1058,.0237;-2.7048,.0446,.8184;-.7238,1.9371,-.8724;-1.025,2.7138,-.3982;-1.3023,1.1942,-.5729; 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 207.2400749540 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 3.100e-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:1.9719,-1.1586,.3993;1.9456,-.2404,.0325;2.4634,-1.0938,1.2194;-1.5821,-.8539,.2437;-.5146,-2.0582,.679;-.5721,-2.8151,.0934;1.8394,1.3253,-.5348;2.2205,1.4077,-1.4104;.4179,-1.7382,.6082;.8905,1.582,-.6382;-2.1901,-.1058,.0237;-2.7048,.0446,.8184;-.7238,1.9371,-.8724;-1.025,2.7138,-.3982;-1.3023,1.1942,-.5729; -381.39484566 207.24007495 -588.63492062 -938.46600927 349.83108865 -760.56265304 379.16780738 2.00587349 24.999989158161 24.999989158161 49.999978316322 -25.065481520528 -2.231476207566 -27.296957728094 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 -529.9223 -529.8947 -529.8784 -529.8763 -529.8530 -30.3438 -30.0335 -30.0137 -29.4956 -29.4679 -16.0467 -15.9208 -15.8789 -15.8537 -15.7950 -13.0336 -12.9612 -11.7605 -11.6760 -10.9365 -9.8774 -9.7861 -9.7437 -9.7288 -9.6232 3.2171 4.0470 4.1391 4.9330 4.9585 7.5398 8.8697 8.9452 10.3594 10.3991 22.6702 23.1031 23.5243 23.6263 24.3111 25.0954 25.6078 26.0684 26.1776 27.0252 27.3991 27.7659 27.8060 28.9354 29.1424 31.7093 31.9312 32.6956 33.1359 33.2528 33.3606 33.8297 34.1561 36.4491 36.6109 47.6570 47.8113 48.3823 48.5034 48.6584 48.8002 48.8615 48.9250 48.9738 48.9934 49.1733 49.1907 49.7413 49.7894 49.8692 52.5629 52.6927 53.6044 54.4088 54.4604 68.5592 69.3570 69.5479 69.5789 70.1080 74.8223 75.8909 76.0844 77.1207 77.2079 688.6350 688.7053 695.2219 695.4343 696.1533 -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 -0.880656 0.461358 0.418366 0.461687 -0.880744 0.419459 -0.879888 0.419210 0.461982 0.462163 -0.879446 0.414308 -0.877545 0.415094 0.464652 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 0.5386 0.5816 0.5383 8.8807 0.5805 8.8799 0.5808 0.5380 0.5378 8.8794 0.5857 8.8775 0.5849 0.5353 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 0.4614 0.4184 0.4617 -0.8807 0.4195 -0.8799 0.4192 0.4620 0.4622 -0.8794 0.4143 -0.8775 0.4151 0.4647 1.6486 0.8132 0.8048 0.8127 1.6497 0.8039 1.6510 0.8040 0.8129 0.8125 1.6460 0.8081 1.6510 0.8077 0.8096 1.6486 0.8132 0.8048 0.8127 1.6497 0.8039 1.6510 0.8040 0.8129 0.8125 1.6460 0.8081 1.6510 0.8077 0.8096 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6416 0.8050 0.1702 0.1715 0.1711 0.6417 0.8043 0.6424 0.8046 0.6431 0.1692 0.8080 0.1645 0.8067 0.6441 0 1 0 2 0 8 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003968829 -381.362752672522 -0.01157 0.01397 0.00240 0.26744 -0.03017 0.23726 0.50466 -0.07517 0.42949 0.49068 1.24720 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:1.9714,-1.1577,.3991;1.9471,-.2401,.0311;2.4623,-1.0929,1.2194;-1.5837,-.8549,.2431;-.5146,-2.0568,.681;-.5708,-2.8144,.0965;1.841,1.3249,-.5377;2.2196,1.4082,-1.4143;.4179,-1.7364,.6092;.8913,1.5804,-.638;-2.1917,-.1077,.0201;-2.7087,.0432,.8128;-.7227,1.9369,-.8684;-1.0213,2.7133,-.3932;-1.3025,1.1949,-.5699; 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 207.2543549551 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 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:1.9714,-1.1577,.3991;1.9471,-.2401,.0311;2.4623,-1.0929,1.2194;-1.5837,-.8549,.2431;-.5146,-2.0568,.681;-.5708,-2.8144,.0965;1.841,1.3249,-.5377;2.2196,1.4082,-1.4143;.4179,-1.7364,.6092;.8913,1.5804,-.638;-2.1917,-.1077,.0201;-2.7087,.0432,.8128;-.7227,1.9369,-.8684;-1.0213,2.7133,-.3932;-1.3025,1.1949,-.5699; -381.39484652 207.25435496 -588.64920148 -938.49276804 349.84356656 -760.56470795 379.16986142 2.00586804 24.999989308525 24.999989308525 49.999978617051 -25.065777629394 -2.231510621286 -27.297288250680 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 -529.9214 -529.8931 -529.8774 -529.8756 -529.8520 -30.3454 -30.0354 -30.0149 -29.4973 -29.4689 -16.0490 -15.9213 -15.8782 -15.8541 -15.7986 -13.0348 -12.9606 -11.7618 -11.6754 -10.9370 -9.8777 -9.7854 -9.7442 -9.7279 -9.6250 3.2189 4.0488 4.1412 4.9345 4.9617 7.5417 8.8707 8.9478 10.3609 10.4018 22.6735 23.1005 23.5242 23.6242 24.3147 25.0970 25.6096 26.0719 26.1780 27.0247 27.3960 27.7669 27.8117 28.9416 29.1435 31.7101 31.9303 32.6886 33.1385 33.2578 33.3632 33.8351 34.1554 36.4498 36.6140 47.6612 47.8116 48.3819 48.5008 48.6581 48.7997 48.8617 48.9236 48.9736 48.9923 49.1725 49.1902 49.7412 49.7892 49.8693 52.5626 52.6880 53.6048 54.4106 54.4568 68.5707 69.3673 69.5561 69.5811 70.1290 74.8234 75.8926 76.0910 77.1271 77.2193 688.6381 688.7077 695.2269 695.4375 696.1576 -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 -0.880654 0.461433 0.418375 0.461662 -0.880765 0.419431 -0.879983 0.419237 0.461952 0.462200 -0.879307 0.414256 -0.877549 0.415148 0.464563 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 0.5386 0.5816 0.5383 8.8808 0.5806 8.8800 0.5808 0.5380 0.5378 8.8793 0.5857 8.8775 0.5849 0.5354 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 0.4614 0.4184 0.4617 -0.8808 0.4194 -0.8800 0.4192 0.4620 0.4622 -0.8793 0.4143 -0.8775 0.4151 0.4646 1.6486 0.8132 0.8048 0.8127 1.6497 0.8039 1.6509 0.8040 0.8129 0.8124 1.6462 0.8081 1.6509 0.8077 0.8098 1.6486 0.8132 0.8048 0.8127 1.6497 0.8039 1.6509 0.8040 0.8129 0.8124 1.6462 0.8081 1.6509 0.8077 0.8098 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6415 0.8050 0.1703 0.1715 0.1711 0.6417 0.8043 0.6424 0.8046 0.6430 0.1693 0.8081 0.1646 0.8066 0.6441 0 1 0 2 0 8 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003969021 -381.362755101891 -0.01296 0.01419 0.00123 0.26820 -0.02963 0.23857 0.50669 -0.07554 0.43115 0.49276 1.25249 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:1.9714,-1.1577,.3991;1.9471,-.2401,.0311;2.4623,-1.0929,1.2194;-1.5837,-.8549,.2431;-.5146,-2.0568,.681;-.5708,-2.8144,.0965;1.841,1.3249,-.5377;2.2196,1.4082,-1.4143;.4179,-1.7364,.6092;.8913,1.5804,-.638;-2.1917,-.1077,.0201;-2.7087,.0432,.8128;-.7227,1.9369,-.8684;-1.0213,2.7133,-.3932;-1.3025,1.1949,-.5699; 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 207.2543549551 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 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.017 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:1.9714,-1.1577,.3991;1.9471,-.2401,.0311;2.4623,-1.0929,1.2194;-1.5837,-.8549,.2431;-.5146,-2.0568,.681;-.5708,-2.8144,.0965;1.841,1.3249,-.5377;2.2196,1.4082,-1.4143;.4179,-1.7364,.6092;.8913,1.5804,-.638;-2.1917,-.1077,.0201;-2.7087,.0432,.8128;-.7227,1.9369,-.8684;-1.0213,2.7133,-.3932;-1.3025,1.1949,-.5699; -381.39485184 207.25435496 -588.64920679 -938.49307022 349.84386342 -760.56505052 379.17019868 2.00586716 24.999989308567 24.999989308567 49.999978617135 -25.065787373864 -2.231510993920 -27.297298367783 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 -529.8934 -529.8780 -529.8757 -529.8510 -30.3456 -30.0358 -30.0149 -29.4976 -29.4689 -16.0494 -15.9215 -15.8782 -15.8542 -15.7986 -13.0350 -12.9607 -11.7622 -11.6754 -10.9372 -9.8782 -9.7854 -9.7444 -9.7278 -9.6252 3.2189 4.0486 4.1412 4.9344 4.9616 7.5417 8.8706 8.9478 10.3607 10.4018 22.6734 23.1005 23.5241 23.6242 24.3145 25.0969 25.6093 26.0718 26.1779 27.0247 27.3960 27.7668 27.8116 28.9415 29.1433 31.7098 31.9302 32.6885 33.1384 33.2577 33.3630 33.8349 34.1553 36.4496 36.6139 47.6610 47.8115 48.3818 48.5008 48.6579 48.7995 48.8616 48.9234 48.9733 48.9924 49.1723 49.1902 49.7411 49.7890 49.8692 52.5624 52.6880 53.6046 54.4104 54.4568 68.5706 69.3672 69.5561 69.5810 70.1288 74.8232 75.8924 76.0911 77.1269 77.2193 688.6377 688.7071 695.2260 695.4373 696.1572 -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 -0.880665 0.461438 0.418380 0.461657 -0.880765 0.419430 -0.879987 0.419239 0.461952 0.462207 -0.879290 0.414250 -0.877589 0.415166 0.464575 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 0.5386 0.5816 0.5383 8.8808 0.5806 8.8800 0.5808 0.5380 0.5378 8.8793 0.5857 8.8776 0.5848 0.5354 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 0.4614 0.4184 0.4617 -0.8808 0.4194 -0.8800 0.4192 0.4620 0.4622 -0.8793 0.4143 -0.8776 0.4152 0.4646 1.6486 0.8132 0.8048 0.8127 1.6497 0.8039 1.6509 0.8040 0.8129 0.8124 1.6462 0.8081 1.6508 0.8076 0.8098 1.6486 0.8132 0.8048 0.8127 1.6497 0.8039 1.6509 0.8040 0.8129 0.8124 1.6462 0.8081 1.6508 0.8076 0.8098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6415 0.8050 0.1703 0.1715 0.1711 0.6417 0.8043 0.6424 0.8046 0.6430 0.1693 0.8081 0.1647 0.8066 0.6441 0 1 0 2 0 8 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003969021 -381.362760418295 -0.01296 0.01419 0.00123 0.26820 -0.02963 0.23858 0.50669 -0.07556 0.43113 0.49274 1.25246