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:-.327,.7504,2.0856;-.8286,.0036,1.6766;.1467,.3661,2.8243;-1.1455,-1.5188,.1005;-.3324,-1.772,-1.3552;-.8607,-1.95,-2.1336;1.1218,.377,-1.945;1.1456,.9686,-1.1528;.2239,-.9873,-1.5828;2.0372,.1511,-2.1171;-1.6088,-1.2778,.9381;-2.503,-1.0479,.6848;1.2284,1.87,.2492;.8876,2.7604,.154;.6814,1.452,.959; 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 207.4700952974 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 3.106e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.327,.7504,2.0856;-.8286,.0036,1.6766;.1467,.3661,2.8243;-1.1455,-1.5188,.1005;-.3324,-1.772,-1.3552;-.8607,-1.95,-2.1336;1.1218,.377,-1.945;1.1456,.9686,-1.1528;.2239,-.9873,-1.5828;2.0372,.1511,-2.1171;-1.6088,-1.2778,.9381;-2.503,-1.0479,.6848;1.2284,1.87,.2492;.8876,2.7604,.154;.6814,1.452,.959; -381.39478272 207.47009530 -588.86487802 -938.90799692 350.04311890 -760.57117863 379.17639591 2.00585054 25.000014757270 25.000014757270 50.000029514540 -25.066430803072 -2.231502911685 -27.297933714758 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 -529.9261 -529.8902 -529.8838 -529.8809 -529.8687 -30.3569 -30.0496 -30.0244 -29.5095 -29.4818 -16.0528 -15.9350 -15.8822 -15.8503 -15.8257 -13.0456 -12.9393 -11.7635 -11.7095 -10.9623 -9.8696 -9.7871 -9.7491 -9.7361 -9.6497 3.2094 4.0542 4.1366 4.9354 4.9558 7.5428 8.8569 8.9322 10.3336 10.3774 22.7628 23.0550 23.5841 23.6771 24.1222 25.1045 25.4654 26.1498 26.2866 26.9785 27.2128 27.7765 27.8962 28.9248 29.2708 31.6171 31.9914 32.6380 33.1320 33.2275 33.4382 33.8306 34.0963 36.5129 36.6067 47.6536 47.8115 48.3868 48.4938 48.6565 48.7971 48.8661 48.8888 48.9529 48.9983 49.1640 49.1905 49.7208 49.7760 49.8686 52.5391 52.6383 53.6128 54.3843 54.4789 68.5409 69.3846 69.5314 69.5867 70.0902 74.8172 75.8757 76.0262 77.0638 77.2175 688.6225 688.6996 695.1794 695.4300 696.1344 -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 -0.880991 0.461601 0.420057 0.464171 -0.880311 0.414929 -0.879498 0.461887 0.460019 0.418461 -0.874829 0.414915 -0.880751 0.418399 0.461941 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 0.5384 0.5799 0.5358 8.8803 0.5851 8.8795 0.5381 0.5400 0.5815 8.8748 0.5851 8.8808 0.5816 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 -0.8810 0.4616 0.4201 0.4642 -0.8803 0.4149 -0.8795 0.4619 0.4600 0.4185 -0.8748 0.4149 -0.8808 0.4184 0.4619 1.6496 0.8131 0.8035 0.8099 1.6436 0.8077 1.6513 0.8129 0.8145 0.8046 1.6551 0.8077 1.6490 0.8048 0.8129 1.6496 0.8131 0.8035 0.8099 1.6436 0.8077 1.6513 0.8129 0.8145 0.8046 1.6551 0.8077 1.6490 0.8048 0.8129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6427 0.8039 0.1712 0.1703 0.1620 0.6468 0.8074 0.6424 0.6424 0.1716 0.8052 0.1706 0.8068 0.8050 0.6415 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003981850 -381.362705174363 -0.31598 0.03819 -0.27779 0.25175 -0.02997 0.22178 -0.44316 0.08051 -0.36265 0.50780 1.29074 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:-.3274,.7506,2.0846;-.8285,.0025,1.6769;.1455,.3681,2.8255;-1.1479,-1.5187,.0977;-.332,-1.7711,-1.3553;-.8627,-1.9469,-2.1332;1.1234,.377,-1.9455;1.1468,.9687,-1.1532;.225,-.9868,-1.5828;2.039,.1511,-2.1167;-1.6076,-1.2786,.9378;-2.5051,-1.0522,.6897;1.2284,1.8692,.2484;.8885,2.7599,.1526;.6809,1.4527,.959; 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 207.4727835915 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.104e-02 Time for diagonalization 0.010 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 0.019 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:-.3274,.7506,2.0846;-.8285,.0025,1.6769;.1455,.3681,2.8255;-1.1479,-1.5187,.0977;-.332,-1.7711,-1.3553;-.8627,-1.9469,-2.1332;1.1234,.377,-1.9455;1.1468,.9687,-1.1532;.225,-.9868,-1.5828;2.039,.1511,-2.1167;-1.6076,-1.2786,.9378;-2.5051,-1.0522,.6897;1.2284,1.8692,.2484;.8885,2.7599,.1526;.6809,1.4527,.959; -381.39480257 207.47278359 -588.86758616 -938.91983540 350.05224924 -760.56696525 379.17216268 2.00586182 25.000014442865 25.000014442865 50.000028885729 -25.065834682272 -2.231478977344 -27.297313659616 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 -529.9255 -529.8875 -529.8838 -529.8797 -529.8708 -30.3522 -30.0436 -30.0207 -29.5026 -29.4779 -16.0464 -15.9295 -15.8765 -15.8482 -15.8235 -13.0450 -12.9352 -11.7612 -11.7069 -10.9581 -9.8677 -9.7847 -9.7471 -9.7333 -9.6474 3.2090 4.0520 4.1351 4.9347 4.9503 7.5451 8.8585 8.9332 10.3385 10.3822 22.7610 23.0560 23.5824 23.6743 24.1275 25.0992 25.4677 26.1491 26.2834 26.9737 27.2059 27.7732 27.8957 28.9232 29.2689 31.6048 31.9984 32.6300 33.1428 33.2335 33.4403 33.8274 34.0967 36.5089 36.6051 47.6595 47.8117 48.3899 48.4980 48.6630 48.8015 48.8697 48.8925 48.9575 49.0013 49.1670 49.1935 49.7244 49.7798 49.8724 52.5407 52.6328 53.6141 54.3789 54.4780 68.5412 69.3861 69.5354 69.5853 70.0736 74.8004 75.8686 76.0242 77.0819 77.2336 688.6261 688.6966 695.1892 695.4313 696.1427 -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 -0.881069 0.461753 0.419973 0.464158 -0.880053 0.414830 -0.879528 0.461939 0.460113 0.418405 -0.874937 0.414786 -0.880770 0.418343 0.462056 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 0.5382 0.5800 0.5358 8.8801 0.5852 8.8795 0.5381 0.5399 0.5816 8.8749 0.5852 8.8808 0.5817 0.5379 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 0.4618 0.4200 0.4642 -0.8801 0.4148 -0.8795 0.4619 0.4601 0.4184 -0.8749 0.4148 -0.8808 0.4183 0.4621 1.6495 0.8129 0.8036 0.8099 1.6440 0.8078 1.6513 0.8128 0.8144 0.8046 1.6547 0.8078 1.6490 0.8048 0.8128 1.6495 0.8129 0.8036 0.8099 1.6440 0.8078 1.6513 0.8128 0.8144 0.8046 1.6547 0.8078 1.6490 0.8048 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 0.6425 0.8040 0.1712 0.1703 0.1625 0.6463 0.8075 0.6423 0.6423 0.1717 0.8052 0.1707 0.8069 0.8051 0.6413 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003981164 -381.362713764073 -0.32295 0.03976 -0.28319 0.25315 -0.03038 0.22277 -0.43681 0.07918 -0.35763 0.50767 1.29039 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:-.3288,.7518,2.0835;-.8289,.0028,1.6755;.1431,.3704,2.8258;-1.1461,-1.5177,.0978;-.3338,-1.769,-1.3559;-.8663,-1.9412,-2.1334;1.1256,.3766,-1.9459;1.1482,.968,-1.1532;.2257,-.9861,-1.5826;2.0415,.1506,-2.1156;-1.606,-1.2802,.939;-2.5058,-1.059,.6939;1.229,1.8682,.2477;.8885,2.7588,.1515;.6807,1.4512,.9576; 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 207.4827276909 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.103e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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:-.3288,.7518,2.0835;-.8289,.0028,1.6755;.1431,.3704,2.8258;-1.1461,-1.5177,.0978;-.3338,-1.769,-1.3559;-.8663,-1.9412,-2.1334;1.1256,.3766,-1.9459;1.1482,.968,-1.1532;.2257,-.9861,-1.5826;2.0415,.1506,-2.1156;-1.606,-1.2802,.939;-2.5058,-1.059,.6939;1.229,1.8682,.2477;.8885,2.7588,.1515;.6807,1.4512,.9576; -381.39481629 207.48272769 -588.87754398 -938.94073315 350.06318917 -760.56490590 379.17008961 2.00586736 25.000015220605 25.000015220605 50.000030441210 -25.065557683079 -2.231483881647 -27.297041564726 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9257 -529.8873 -529.8850 -529.8812 -529.8739 -30.3514 -30.0415 -30.0205 -29.5002 -29.4769 -16.0488 -15.9291 -15.8758 -15.8470 -15.8230 -13.0459 -12.9364 -11.7588 -11.7069 -10.9575 -9.8674 -9.7843 -9.7480 -9.7318 -9.6485 3.2076 4.0504 4.1344 4.9342 4.9488 7.5423 8.8619 8.9333 10.3387 10.3819 22.7589 23.0564 23.5789 23.6699 24.1286 25.0957 25.4681 26.1455 26.2794 26.9703 27.2013 27.7697 27.8923 28.9292 29.2684 31.6082 32.0011 32.6340 33.1436 33.2362 33.4357 33.8242 34.0965 36.5075 36.6032 47.6623 47.8143 48.3886 48.4998 48.6638 48.8018 48.8697 48.8918 48.9578 48.9994 49.1673 49.1942 49.7268 49.7821 49.8734 52.5396 52.6318 53.6068 54.3752 54.4783 68.5365 69.3842 69.5291 69.5819 70.0648 74.8083 75.8788 76.0295 77.0742 77.2260 688.6262 688.6947 695.2003 695.4344 696.1447 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 -0.881102 0.461766 0.419973 0.464249 -0.880002 0.414895 -0.879556 0.461907 0.460125 0.418387 -0.875137 0.414829 -0.880763 0.418392 0.462037 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 0.5382 0.5800 0.5358 8.8800 0.5851 8.8796 0.5381 0.5399 0.5816 8.8751 0.5852 8.8808 0.5816 0.5380 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 0.4618 0.4200 0.4642 -0.8800 0.4149 -0.8796 0.4619 0.4601 0.4184 -0.8751 0.4148 -0.8808 0.4184 0.4620 1.6495 0.8129 0.8036 0.8098 1.6442 0.8077 1.6513 0.8128 0.8144 0.8047 1.6544 0.8078 1.6491 0.8048 0.8128 1.6495 0.8129 0.8036 0.8098 1.6442 0.8077 1.6513 0.8128 0.8144 0.8047 1.6544 0.8078 1.6491 0.8048 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 0.6423 0.8040 0.1714 0.1704 0.1627 0.6459 0.8074 0.6422 0.6421 0.1718 0.8053 0.1709 0.8068 0.8050 0.6412 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003982014 -381.362715875519 -0.32589 0.03997 -0.28593 0.25229 -0.03051 0.22178 -0.43270 0.07814 -0.35456 0.50661 1.28770 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:-.3288,.7518,2.0835;-.8289,.0028,1.6755;.1431,.3704,2.8258;-1.1461,-1.5177,.0978;-.3338,-1.769,-1.3559;-.8663,-1.9412,-2.1334;1.1256,.3766,-1.9459;1.1482,.968,-1.1532;.2257,-.9861,-1.5826;2.0415,.1506,-2.1156;-1.606,-1.2802,.939;-2.5058,-1.059,.6939;1.229,1.8682,.2477;.8885,2.7588,.1515;.6807,1.4512,.9576; 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 207.4827276909 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.103e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.026 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:-.3288,.7518,2.0835;-.8289,.0028,1.6755;.1431,.3704,2.8258;-1.1461,-1.5177,.0978;-.3338,-1.769,-1.3559;-.8663,-1.9412,-2.1334;1.1256,.3766,-1.9459;1.1482,.968,-1.1532;.2257,-.9861,-1.5826;2.0415,.1506,-2.1156;-1.606,-1.2802,.939;-2.5058,-1.059,.6939;1.229,1.8682,.2477;.8885,2.7588,.1515;.6807,1.4512,.9576; -381.39480740 207.48272769 -588.87753509 -938.94023911 350.06270402 -760.56434131 379.16953392 2.00586881 25.000015220479 25.000015220479 50.000030440959 -25.065541558294 -2.231483298682 -27.297024856977 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 -529.8867 -529.8834 -529.8807 -529.8741 -30.3511 -30.0410 -30.0203 -29.4997 -29.4767 -16.0485 -15.9288 -15.8755 -15.8468 -15.8229 -13.0456 -12.9362 -11.7585 -11.7066 -10.9572 -9.8670 -9.7840 -9.7479 -9.7316 -9.6481 3.2077 4.0505 4.1345 4.9343 4.9490 7.5424 8.8620 8.9334 10.3389 10.3820 22.7589 23.0565 23.5789 23.6700 24.1288 25.0959 25.4683 26.1456 26.2797 26.9704 27.2015 27.7699 27.8924 28.9294 29.2685 31.6085 32.0013 32.6343 33.1440 33.2364 33.4359 33.8244 34.0968 36.5078 36.6034 47.6627 47.8144 48.3887 48.5001 48.6641 48.8020 48.8701 48.8920 48.9581 48.9995 49.1675 49.1943 49.7270 49.7824 49.8736 52.5398 52.6320 53.6070 54.3754 54.4784 68.5367 69.3845 69.5292 69.5821 70.0650 74.8085 75.8790 76.0297 77.0744 77.2261 688.6269 688.6958 695.2012 695.4352 696.1455 -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 -0.881080 0.461753 0.419963 0.464238 -0.880009 0.414896 -0.879547 0.461903 0.460126 0.418383 -0.875106 0.414816 -0.880760 0.418391 0.462032 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 0.5382 0.5800 0.5358 8.8800 0.5851 8.8795 0.5381 0.5399 0.5816 8.8751 0.5852 8.8808 0.5816 0.5380 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 0.4618 0.4200 0.4642 -0.8800 0.4149 -0.8795 0.4619 0.4601 0.4184 -0.8751 0.4148 -0.8808 0.4184 0.4620 1.6495 0.8129 0.8036 0.8098 1.6441 0.8077 1.6513 0.8128 0.8144 0.8047 1.6545 0.8079 1.6491 0.8048 0.8128 1.6495 0.8129 0.8036 0.8098 1.6441 0.8077 1.6513 0.8128 0.8144 0.8047 1.6545 0.8079 1.6491 0.8048 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 0.6423 0.8040 0.1714 0.1704 0.1627 0.6459 0.8074 0.6422 0.6421 0.1718 0.8053 0.1709 0.8068 0.8050 0.6412 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003982014 -381.362706982231 -0.32589 0.03997 -0.28592 0.25229 -0.03050 0.22179 -0.43270 0.07813 -0.35458 0.50662 1.28774