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:1.0061,-.1436,1.9485;.5695,.0513,2.7796;.4497,-.8379,1.5161;-1.1643,.0337,-1.5377;-.5346,-1.9581,.7739;-.0359,-2.7132,.4587;-.3608,1.476,-1.7642;-.9703,2.2159,-1.7717;-.9769,-1.5738,-.0221;.2532,1.654,-1.0093;-1.6049,-.8403,-1.3943;-1.5296,-1.3085,-2.2269;1.1981,1.9484,.3319;1.1229,1.1919,.9654;2.132,2.0223,.1306; 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 207.5441664699 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 3.085e-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 0.013 sec Total time needed 0.018 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:1.0061,-.1436,1.9485;.5695,.0513,2.7796;.4497,-.8379,1.5161;-1.1643,.0337,-1.5377;-.5346,-1.9581,.7739;-.0359,-2.7132,.4587;-.3608,1.476,-1.7642;-.9703,2.2159,-1.7717;-.9769,-1.5738,-.0221;.2532,1.654,-1.0093;-1.6049,-.8403,-1.3943;-1.5296,-1.3085,-2.2269;1.1981,1.9484,.3319;1.1229,1.1919,.9654;2.132,2.0223,.1306; -381.39490485 207.54416647 -588.93907132 -939.06688087 350.12780955 -760.56611904 379.17121419 2.00586461 25.000031330043 25.000031330043 50.000062660085 -25.065841447318 -2.231702690961 -27.297544138279 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 -529.9200 -529.8861 -529.8844 -529.8750 -529.8670 -30.3528 -30.0395 -30.0195 -29.4918 -29.4709 -16.0540 -15.9342 -15.8739 -15.8408 -15.8167 -13.0462 -12.9542 -11.7602 -11.6933 -10.9476 -9.8686 -9.7851 -9.7433 -9.7280 -9.6412 3.2151 4.0486 4.1401 4.9362 4.9570 7.5467 8.8863 8.9608 10.3785 10.4105 22.7342 23.0615 23.5474 23.6480 24.1659 25.0890 25.4918 26.1228 26.2408 26.9866 27.2534 27.7568 27.8517 28.9814 29.2256 31.6526 31.9635 32.6351 33.1559 33.2801 33.4469 33.8545 34.1421 36.4755 36.6118 47.6833 47.8343 48.3853 48.4907 48.6614 48.7944 48.8719 48.8971 48.9703 49.0009 49.1736 49.1987 49.7511 49.7966 49.8807 52.5291 52.6413 53.5884 54.3794 54.4597 68.5808 69.3733 69.5668 69.5880 70.1177 74.8671 75.9718 76.1028 77.1722 77.2882 688.6530 688.7199 695.2570 695.5033 696.1907 -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 -0.880769 0.419615 0.461832 0.461225 -0.876266 0.414805 -0.880344 0.418817 0.465032 0.461827 -0.880113 0.414815 -0.880743 0.461969 0.418298 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 0.5804 0.5382 0.5388 8.8763 0.5852 8.8803 0.5812 0.5350 0.5382 8.8801 0.5852 8.8807 0.5380 0.5817 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 0.4196 0.4618 0.4612 -0.8763 0.4148 -0.8803 0.4188 0.4650 0.4618 -0.8801 0.4148 -0.8807 0.4620 0.4183 1.6499 0.8038 0.8128 0.8130 1.6532 0.8078 1.6501 0.8043 0.8092 0.8132 1.6447 0.8079 1.6493 0.8127 0.8049 1.6499 0.8038 0.8128 0.8130 1.6532 0.8078 1.6501 0.8043 0.8092 0.8132 1.6447 0.8079 1.6493 0.8127 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8042 0.6414 0.1722 0.1713 0.1717 0.6409 0.8068 0.6437 0.8049 0.6414 0.1644 0.1719 0.8075 0.6402 0.8051 0 1 0 2 0 13 2 4 3 6 3 10 4 5 4 8 6 7 6 9 8 10 9 12 10 11 12 13 12 14 -0.003981857 -381.362741762534 0.36845 -0.04492 0.32353 -0.19056 0.02230 -0.16826 -0.42359 0.07222 -0.35137 0.50640 1.28718 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:1.0053,-.1434,1.9474;.5734,.0493,2.7809;.4486,-.8387,1.5175;-1.1614,.0344,-1.5391;-.5352,-1.9593,.7748;-.0403,-2.718,.4632;-.3616,1.4791,-1.7654;-.972,2.218,-1.7718;-.9757,-1.5771,-.0228;.2525,1.6567,-1.0104;-1.6026,-.8387,-1.3944;-1.527,-1.3079,-2.2259;1.1972,1.9484,.3305;1.1219,1.1928,.9649;2.1312,2.0223,.1292; 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 207.5376363909 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 3.083e-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 0.015 sec Total time needed 0.021 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:1.0053,-.1434,1.9474;.5734,.0493,2.7809;.4486,-.8387,1.5175;-1.1614,.0344,-1.5391;-.5352,-1.9593,.7748;-.0403,-2.718,.4632;-.3616,1.4791,-1.7654;-.972,2.218,-1.7718;-.9757,-1.5771,-.0228;.2525,1.6567,-1.0104;-1.6026,-.8387,-1.3944;-1.527,-1.3079,-2.2259;1.1972,1.9484,.3305;1.1219,1.1928,.9649;2.1312,2.0223,.1292; -381.39489798 207.53763639 -588.93253437 -939.05652637 350.12399200 -760.57062918 379.17573121 2.00585261 25.000031329787 25.000031329787 50.000062659574 -25.066432107970 -2.231731573609 -27.298163681578 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 -529.9206 -529.8835 -529.8793 -529.8735 -529.8631 -30.3527 -30.0394 -30.0199 -29.4950 -29.4694 -16.0525 -15.9331 -15.8760 -15.8413 -15.8190 -13.0463 -12.9502 -11.7592 -11.6908 -10.9436 -9.8698 -9.7833 -9.7418 -9.7257 -9.6406 3.2195 4.0513 4.1448 4.9396 4.9602 7.5530 8.8869 8.9663 10.3822 10.4175 22.7368 23.0680 23.5488 23.6492 24.1770 25.0918 25.4996 26.1244 26.2406 26.9918 27.2570 27.7623 27.8527 28.9786 29.2242 31.6488 31.9716 32.6326 33.1682 33.2802 33.4522 33.8527 34.1453 36.4758 36.6067 47.6819 47.8330 48.3883 48.4935 48.6630 48.7968 48.8728 48.8999 48.9721 49.0055 49.1745 49.1997 49.7500 49.7976 49.8833 52.5371 52.6478 53.5945 54.3840 54.4608 68.5955 69.4015 69.5682 69.6120 70.1395 74.8606 75.9612 76.1141 77.1908 77.3058 688.6565 688.7247 695.2532 695.5026 696.1920 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 -0.880977 0.419649 0.462023 0.461257 -0.876332 0.414827 -0.880451 0.418803 0.464968 0.461915 -0.880075 0.414699 -0.880756 0.462150 0.418299 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 8.8810 0.5804 0.5380 0.5387 8.8763 0.5852 8.8805 0.5812 0.5350 0.5381 8.8801 0.5853 8.8808 0.5378 0.5817 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 -0.8810 0.4196 0.4620 0.4613 -0.8763 0.4148 -0.8805 0.4188 0.4650 0.4619 -0.8801 0.4147 -0.8808 0.4622 0.4183 1.6497 0.8038 0.8126 0.8130 1.6530 0.8078 1.6500 0.8043 0.8092 0.8131 1.6447 0.8079 1.6493 0.8125 0.8049 1.6497 0.8038 0.8126 0.8130 1.6530 0.8078 1.6500 0.8043 0.8092 0.8131 1.6447 0.8079 1.6493 0.8125 0.8049 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8042 0.6415 0.1719 0.1710 0.1717 0.6410 0.8068 0.6439 0.8049 0.6413 0.1643 0.1718 0.8076 0.6403 0.8051 0 1 0 2 0 13 2 4 3 6 3 10 4 5 4 8 6 7 6 9 8 10 9 12 10 11 12 13 12 14 -0.003980108 -381.362748627582 0.37037 -0.04458 0.32579 -0.20034 0.02380 -0.17653 -0.41639 0.07251 -0.34388 0.50553 1.28495 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:1.0056,-.1437,1.9455;.5788,.0447,2.7823;.4494,-.8397,1.5166;-1.1579,.0363,-1.5387;-.5378,-1.9624,.779;-.0496,-2.7263,.4694;-.3628,1.4846,-1.7681;-.9758,2.2211,-1.7723;-.9751,-1.5781,-.0189;.2508,1.6614,-1.0125;-1.5964,-.8381,-1.395;-1.519,-1.3062,-2.2267;1.1955,1.9491,.3286;1.1189,1.1937,.9628;2.1295,2.0215,.1268; 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 207.4834613958 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 3.085e-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 0.009 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:1.0056,-.1437,1.9455;.5788,.0447,2.7823;.4494,-.8397,1.5166;-1.1579,.0363,-1.5387;-.5378,-1.9624,.779;-.0496,-2.7263,.4694;-.3628,1.4846,-1.7681;-.9758,2.2211,-1.7723;-.9751,-1.5781,-.0189;.2508,1.6614,-1.0125;-1.5964,-.8381,-1.395;-1.519,-1.3062,-2.2267;1.1955,1.9491,.3286;1.1189,1.1937,.9628;2.1295,2.0215,.1268; -381.39488565 207.48346140 -588.87834704 -938.94857839 350.07023135 -760.57185694 379.17697129 2.00584929 25.000030407347 25.000030407347 50.000060814694 -25.066651167025 -2.231702999757 -27.298354166782 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 -529.9218 -529.8834 -529.8759 -529.8729 -529.8607 -30.3518 -30.0395 -30.0193 -29.4980 -29.4689 -16.0560 -15.9342 -15.8785 -15.8429 -15.8199 -13.0459 -12.9477 -11.7556 -11.6896 -10.9406 -9.8716 -9.7827 -9.7432 -9.7232 -9.6413 3.2206 4.0522 4.1466 4.9409 4.9619 7.5506 8.8840 8.9669 10.3737 10.4168 22.7427 23.0767 23.5482 23.6479 24.1875 25.0934 25.5083 26.1206 26.2376 26.9970 27.2582 27.7650 27.8465 28.9758 29.2205 31.6555 31.9797 32.6374 33.1678 33.2685 33.4444 33.8521 34.1411 36.4766 36.6026 47.6729 47.8311 48.3893 48.4993 48.6631 48.7971 48.8720 48.9006 48.9721 49.0068 49.1736 49.1986 49.7474 49.7976 49.8834 52.5468 52.6611 53.5957 54.3870 54.4716 68.5888 69.4103 69.5553 69.6185 70.1358 74.8604 75.9520 76.1171 77.1604 77.2924 688.6513 688.7231 695.2377 695.4963 696.1809 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 -0.881092 0.419744 0.462026 0.461105 -0.876298 0.414957 -0.880395 0.418725 0.464969 0.461885 -0.880311 0.414756 -0.880714 0.462243 0.418399 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 8.8811 0.5803 0.5380 0.5389 8.8763 0.5850 8.8804 0.5813 0.5350 0.5381 8.8803 0.5852 8.8807 0.5378 0.5816 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 -0.8811 0.4197 0.4620 0.4611 -0.8763 0.4150 -0.8804 0.4187 0.4650 0.4619 -0.8803 0.4148 -0.8807 0.4622 0.4184 1.6495 0.8037 0.8127 0.8133 1.6531 0.8077 1.6500 0.8043 0.8092 0.8130 1.6443 0.8079 1.6494 0.8124 0.8048 1.6495 0.8037 0.8127 0.8133 1.6531 0.8077 1.6500 0.8043 0.8092 0.8130 1.6443 0.8079 1.6494 0.8124 0.8048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8041 0.6418 0.1716 0.1707 0.1717 0.6413 0.8067 0.6445 0.8049 0.6413 0.1636 0.1718 0.8076 0.6406 0.8050 0 1 0 2 0 13 2 4 3 6 3 10 4 5 4 8 6 7 6 9 8 10 9 12 10 11 12 13 12 14 -0.003978088 -381.362755020130 0.36766 -0.04279 0.32487 -0.20844 0.02441 -0.18403 -0.40865 0.07327 -0.33537 0.50188 1.27568 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:1.0072,-.1456,1.9419;.5872,.0401,2.7831;.4505,-.8435,1.5172;-1.1542,.0393,-1.5397;-.5436,-1.9656,.7849;-.0628,-2.7363,.4806;-.3649,1.4918,-1.7709;-.9815,2.2256,-1.7726;-.9744,-1.5801,-.0157;.2483,1.6688,-1.015;-1.5875,-.8378,-1.3967;-1.5069,-1.3049,-2.229;1.1931,1.9504,.3271;1.117,1.1941,.96;2.1267,2.0218,.1234; 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 207.4008872973 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 3.088e-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 0.009 sec Total time needed 0.014 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:1.0072,-.1456,1.9419;.5872,.0401,2.7831;.4505,-.8435,1.5172;-1.1542,.0393,-1.5397;-.5436,-1.9656,.7849;-.0628,-2.7363,.4806;-.3649,1.4918,-1.7709;-.9815,2.2256,-1.7726;-.9744,-1.5801,-.0157;.2483,1.6688,-1.015;-1.5875,-.8378,-1.3967;-1.5069,-1.3049,-2.229;1.1931,1.9504,.3271;1.117,1.1941,.96;2.1267,2.0218,.1234; -381.39487343 207.40088730 -588.79576072 -938.78767648 349.99191575 -760.56896666 379.17409323 2.00585689 25.000029475523 25.000029475523 50.000058951046 -25.066315329355 -2.231622627730 -27.297937957085 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 -529.9225 -529.8827 -529.8750 -529.8705 -529.8547 -30.3471 -30.0372 -30.0139 -29.4960 -29.4661 -16.0520 -15.9287 -15.8767 -15.8438 -15.8160 -13.0433 -12.9428 -11.7518 -11.6875 -10.9360 -9.8708 -9.7806 -9.7427 -9.7208 -9.6386 3.2210 4.0521 4.1448 4.9396 4.9598 7.5498 8.8804 8.9622 10.3671 10.4163 22.7445 23.0871 23.5481 23.6444 24.2010 25.0931 25.5197 26.1174 26.2365 26.9989 27.2597 27.7668 27.8412 28.9721 29.2089 31.6519 31.9915 32.6293 33.1679 33.2613 33.4389 33.8498 34.1372 36.4778 36.6004 47.6650 47.8271 48.3924 48.5067 48.6676 48.8005 48.8732 48.9057 48.9759 49.0113 49.1750 49.1993 49.7465 49.7987 49.8843 52.5529 52.6717 53.6039 54.3873 54.4820 68.5829 69.4093 69.5483 69.6082 70.1195 74.8374 75.9356 76.0988 77.1432 77.2905 688.6462 688.7187 695.2247 695.4811 696.1735 -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 -0.881147 0.419720 0.462014 0.461009 -0.876205 0.414971 -0.880338 0.418623 0.464983 0.461892 -0.880388 0.414675 -0.880537 0.462330 0.418398 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 8.8811 0.5803 0.5380 0.5390 8.8762 0.5850 8.8803 0.5814 0.5350 0.5381 8.8804 0.5853 8.8805 0.5377 0.5816 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 -0.8811 0.4197 0.4620 0.4610 -0.8762 0.4150 -0.8803 0.4186 0.4650 0.4619 -0.8804 0.4147 -0.8805 0.4623 0.4184 1.6493 0.8038 0.8127 0.8134 1.6531 0.8077 1.6501 0.8044 0.8092 0.8130 1.6439 0.8079 1.6496 0.8124 0.8048 1.6493 0.8038 0.8127 0.8134 1.6531 0.8077 1.6501 0.8044 0.8092 0.8130 1.6439 0.8079 1.6496 0.8124 0.8048 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8041 0.6421 0.1711 0.1704 0.1716 0.6416 0.8067 0.6450 0.8050 0.6414 0.1631 0.1717 0.8076 0.6409 0.8050 0 1 0 2 0 13 2 4 3 6 3 10 4 5 4 8 6 7 6 9 8 10 9 12 10 11 12 13 12 14 -0.003974442 -381.362759651142 0.36750 -0.04174 0.32577 -0.21778 0.02589 -0.19189 -0.39980 0.07344 -0.32636 0.49946 1.26952 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:1.0072,-.1456,1.9419;.5872,.0401,2.7831;.4505,-.8435,1.5172;-1.1542,.0393,-1.5397;-.5436,-1.9656,.7849;-.0628,-2.7363,.4806;-.3649,1.4918,-1.7709;-.9815,2.2256,-1.7726;-.9744,-1.5801,-.0157;.2483,1.6688,-1.015;-1.5875,-.8378,-1.3967;-1.5069,-1.3049,-2.229;1.1931,1.9504,.3271;1.117,1.1941,.96;2.1267,2.0218,.1234; 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 207.4008872973 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 3.088e-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 0.012 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:1.0072,-.1456,1.9419;.5872,.0401,2.7831;.4505,-.8435,1.5172;-1.1542,.0393,-1.5397;-.5436,-1.9656,.7849;-.0628,-2.7363,.4806;-.3649,1.4918,-1.7709;-.9815,2.2256,-1.7726;-.9744,-1.5801,-.0157;.2483,1.6688,-1.015;-1.5875,-.8378,-1.3967;-1.5069,-1.3049,-2.229;1.1931,1.9504,.3271;1.117,1.1941,.96;2.1267,2.0218,.1234; -381.39486825 207.40088730 -588.79575555 -938.78737117 349.99161563 -760.56863127 379.17376302 2.00585775 25.000029475514 25.000029475514 50.000058951028 -25.066305817289 -2.231622275142 -27.297928092431 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 -529.9210 -529.8817 -529.8756 -529.8697 -529.8545 -30.3469 -30.0370 -30.0138 -29.4957 -29.4660 -16.0518 -15.9287 -15.8765 -15.8437 -15.8158 -13.0432 -12.9426 -11.7516 -11.6873 -10.9358 -9.8705 -9.7803 -9.7429 -9.7205 -9.6383 3.2211 4.0522 4.1449 4.9396 4.9599 7.5499 8.8805 8.9623 10.3673 10.4163 22.7445 23.0871 23.5481 23.6444 24.2011 25.0933 25.5199 26.1175 26.2366 26.9990 27.2598 27.7669 27.8412 28.9722 29.2091 31.6522 31.9916 32.6295 33.1680 33.2615 33.4391 33.8499 34.1374 36.4780 36.6005 47.6652 47.8273 48.3925 48.5069 48.6678 48.8007 48.8735 48.9058 48.9761 49.0113 49.1752 49.1994 49.7467 49.7989 49.8844 52.5530 52.6718 53.6040 54.3874 54.4822 68.5831 69.4096 69.5482 69.6084 70.1196 74.8376 75.9356 76.0990 77.1434 77.2905 688.6464 688.7195 695.2251 695.4818 696.1739 -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 -0.881133 0.419714 0.462007 0.461007 -0.876186 0.414963 -0.880326 0.418618 0.464975 0.461889 -0.880387 0.414674 -0.880547 0.462331 0.418402 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 8.8811 0.5803 0.5380 0.5390 8.8762 0.5850 8.8803 0.5814 0.5350 0.5381 8.8804 0.5853 8.8805 0.5377 0.5816 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 -0.8811 0.4197 0.4620 0.4610 -0.8762 0.4150 -0.8803 0.4186 0.4650 0.4619 -0.8804 0.4147 -0.8805 0.4623 0.4184 1.6493 0.8038 0.8127 0.8134 1.6532 0.8077 1.6501 0.8044 0.8092 0.8130 1.6439 0.8079 1.6496 0.8124 0.8048 1.6493 0.8038 0.8127 0.8134 1.6532 0.8077 1.6501 0.8044 0.8092 0.8130 1.6439 0.8079 1.6496 0.8124 0.8048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8041 0.6421 0.1711 0.1704 0.1716 0.6416 0.8067 0.6450 0.8050 0.6414 0.1631 0.1717 0.8076 0.6409 0.8050 0 1 0 2 0 13 2 4 3 6 3 10 4 5 4 8 6 7 6 9 8 10 9 12 10 11 12 13 12 14 -0.003974442 -381.362754472916 0.36750 -0.04173 0.32577 -0.21778 0.02588 -0.19190 -0.39980 0.07345 -0.32635 0.49946 1.26953