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 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2918,1.5105,-1.3435;1.372,1.5833,-.3523;1.8747,2.1719,-1.7197;-.2358,-1.4955,-1.4818;-1.6019,.3513,-1.4838;1.3299,1.5036,1.284;.3847,1.5935,1.4928;1.3903,-1.307,-1.4283;1.5142,-.3521,-1.5672;1.5295,.571,1.4769;1.6067,-1.4431,-.4901;-1.2292,-1.5054,-1.3959;-1.556,-2.1539,-2.0215;-1.5366,1.3023,-1.2899;-.6133,1.5255,-1.4971;-1.5021,1.3021,1.3394;-2.175,1.8712,1.7161;-1.5889,1.3676,.3484;-1.1824,-1.5013,1.4315;-1.4448,-.5746,1.569;-1.3746,-1.6671,.4927;1.4361,-1.3089,1.4011;1.8584,-1.8948,2.0314;.4525,-1.4483,1.4883; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 512.9189402203 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 3.211e-02 Time for diagonalization 0.006 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2918,1.5105,-1.3435;1.372,1.5833,-.3523;1.8747,2.1719,-1.7197;-.2358,-1.4955,-1.4818;-1.6019,.3513,-1.4838;1.3299,1.5036,1.284;.3847,1.5935,1.4928;1.3903,-1.307,-1.4283;1.5142,-.3521,-1.5672;1.5295,.571,1.4769;1.6067,-1.4431,-.4901;-1.2292,-1.5054,-1.3959;-1.556,-2.1539,-2.0215;-1.5366,1.3023,-1.2899;-.6133,1.5255,-1.4971;-1.5021,1.3021,1.3394;-2.175,1.8712,1.7161;-1.5889,1.3676,.3484;-1.1824,-1.5013,1.4315;-1.4448,-.5746,1.569;-1.3746,-1.6671,.4927;1.4361,-1.3089,1.4011;1.8584,-1.8948,2.0314;.4525,-1.4483,1.4883; -610.27330071 512.91894022 -1123.19224093 -1863.67602008 740.48377916 -1216.81915468 606.54585398 2.00614537 40.000111269354 40.000111269354 80.000222538708 -40.086004797996 -3.577579810552 -43.663584608549 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 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26.5147 26.7374 27.1157 27.1304 27.8223 28.9808 28.9922 29.0730 29.5272 29.5945 29.9060 30.0359 31.0825 31.1030 31.6445 31.8606 32.7420 32.7436 32.8930 34.7800 34.8019 35.1645 35.4337 36.4378 37.7678 37.7857 37.8342 40.3902 45.2112 47.8597 48.2210 48.3108 48.3129 48.3391 48.3887 48.3957 48.5138 48.6146 48.6168 48.6479 48.7765 48.8689 48.8728 48.8916 49.1254 49.2695 49.2880 49.3491 50.1864 50.1937 51.4895 51.5165 53.3991 53.5538 53.5670 53.6768 54.2168 54.5247 54.9433 54.9832 67.4400 68.1581 68.1993 68.2654 69.9190 69.9996 70.5141 70.5170 73.5588 74.0262 74.1665 74.2174 75.5352 75.6114 75.6309 75.8594 685.5223 690.7489 691.7420 691.8046 695.1073 695.1147 695.3855 696.3167 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.887631 0.459133 0.428411 0.459286 0.446712 -0.891745 0.444517 -0.891998 0.446776 0.447084 0.445142 -0.887785 0.428402 -0.891030 0.444791 -0.887634 0.428329 0.458934 -0.892026 0.446699 0.445218 -0.887802 0.428650 0.459569 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8876 0.5409 0.5716 0.5407 0.5533 8.8917 0.5555 8.8920 0.5532 0.5529 0.5549 8.8878 0.5716 8.8910 0.5552 8.8876 0.5717 0.5411 8.8920 0.5533 0.5548 8.8878 0.5714 0.5404 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8876 0.4591 0.4284 0.4593 0.4467 -0.8917 0.4445 -0.8920 0.4468 0.4471 0.4451 -0.8878 0.4284 -0.8910 0.4448 -0.8876 0.4283 0.4589 -0.8920 0.4467 0.4452 -0.8878 0.4286 0.4596 1.6675 0.8163 0.7989 0.8163 0.8183 1.6621 0.8196 1.6621 0.8185 0.8185 0.8194 1.6674 0.7989 1.6630 0.8194 1.6670 0.7989 0.8166 1.6622 0.8185 0.8195 1.6679 0.7987 0.8159 1.6675 0.8163 0.7989 0.8163 0.8183 1.6621 0.8196 1.6621 0.8185 0.8185 0.8194 1.6674 0.7989 1.6630 0.8194 1.6670 0.7989 0.8166 1.6622 0.8185 0.8195 1.6679 0.7987 0.8159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6144 0.7953 0.1121 0.1083 0.1976 0.1982 0.6137 0.1109 0.7077 0.7119 0.7056 0.1077 0.7067 0.7102 0.1130 0.1091 0.7954 0.1100 0.7112 0.1973 0.7954 0.6150 0.1116 0.7071 0.7095 0.1985 0.7951 0.6131 0 1 0 2 0 8 0 14 1 5 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 20 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009610085 -610.207363373170 0.00557 -0.00000 0.00557 0.01156 -0.00347 0.00809 0.00435 -0.00054 0.00381 0.01054 0.02678 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 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2908,1.5128,-1.343;1.3767,1.5798,-.3517;1.8761,2.1717,-1.7194;-.2343,-1.5032,-1.4739;-1.6024,.3521,-1.4833;1.3305,1.5037,1.2832;.3858,1.5944,1.4933;1.3896,-1.3049,-1.429;1.5125,-.3497,-1.5667;1.5301,.5711,1.4764;1.6055,-1.4422,-.4909;-1.229,-1.5033,-1.3981;-1.5562,-2.1528,-2.0223;-1.5361,1.303,-1.289;-.6129,1.5257,-1.4969;-1.4995,1.3068,1.3388;-2.176,1.8711,1.7161;-1.5985,1.3576,.3478;-1.1818,-1.4979,1.4322;-1.4437,-.5709,1.5679;-1.3734,-1.6656,.4936;1.4358,-1.3068,1.4036;1.8582,-1.8936,2.0327;.4524,-1.4573,1.4791; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 512.9792237945 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 3.208e-02 Time for diagonalization 0.008 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 0.017 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2908,1.5128,-1.343;1.3767,1.5798,-.3517;1.8761,2.1717,-1.7194;-.2343,-1.5032,-1.4739;-1.6024,.3521,-1.4833;1.3305,1.5037,1.2832;.3858,1.5944,1.4933;1.3896,-1.3049,-1.429;1.5125,-.3497,-1.5667;1.5301,.5711,1.4764;1.6055,-1.4422,-.4909;-1.229,-1.5033,-1.3981;-1.5562,-2.1528,-2.0223;-1.5361,1.303,-1.289;-.6129,1.5257,-1.4969;-1.4995,1.3068,1.3388;-2.176,1.8711,1.7161;-1.5985,1.3576,.3478;-1.1818,-1.4979,1.4322;-1.4437,-.5709,1.5679;-1.3734,-1.6656,.4936;1.4358,-1.3068,1.4036;1.8582,-1.8936,2.0327;.4524,-1.4573,1.4791; -610.27327539 512.97922379 -1123.25249918 -1863.79659448 740.54409530 -1216.81878727 606.54551188 2.00614589 40.000107117001 40.000107117001 80.000214234003 -40.086052044670 -3.577638418896 -43.663690463566 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 512.9982347606 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 3.206e-02 Time for diagonalization 0.007 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 0.016 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 4 127.99519999999998 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AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2912,1.5115,-1.3426;1.3731,1.5819,-.351;1.8766,2.1701,-1.7193;-.2343,-1.4965,-1.481;-1.6013,.3491,-1.4825;1.3307,1.5014,1.2826;.3861,1.5936,1.4923;1.3888,-1.3048,-1.4289;1.5116,-.3495,-1.5666;1.5289,.5683,1.4755;1.6068,-1.4426,-.4914;-1.2284,-1.5057,-1.3966;-1.5559,-2.153,-2.0229;-1.5372,1.3002,-1.2883;-.6145,1.5251,-1.4961;-1.5018,1.304,1.3387;-2.1773,1.8696,1.716;-1.5905,1.3664,.3474;-1.1809,-1.4984,1.4315;-1.4425,-.5713,1.5681;-1.3742,-1.6659,.4933;1.4357,-1.3094,1.4017;1.8582,-1.8934,2.0334;.4515,-1.4493,1.4872; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 513.0793086333 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 3.202e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 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 4 127.99519999999998 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-0.888076 0.428624 0.459727 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8879 0.5407 0.5716 0.5405 0.5532 8.8919 0.5553 8.8920 0.5531 0.5528 0.5548 8.8881 0.5716 8.8912 0.5550 8.8879 0.5717 0.5409 8.8921 0.5532 0.5547 8.8881 0.5714 0.5403 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8879 0.4593 0.4284 0.4595 0.4468 -0.8919 0.4447 -0.8920 0.4469 0.4472 0.4452 -0.8881 0.4284 -0.8912 0.4450 -0.8879 0.4283 0.4591 -0.8921 0.4468 0.4453 -0.8881 0.4286 0.4597 1.6672 0.8161 0.7989 0.8160 0.8184 1.6621 0.8194 1.6621 0.8186 0.8185 0.8193 1.6671 0.7989 1.6629 0.8193 1.6668 0.7990 0.8163 1.6622 0.8186 0.8194 1.6676 0.7987 0.8157 1.6672 0.8161 0.7989 0.8160 0.8184 1.6621 0.8194 1.6621 0.8186 0.8185 0.8193 1.6671 0.7989 1.6629 0.8193 1.6668 0.7990 0.8163 1.6622 0.8186 0.8194 1.6676 0.7987 0.8157 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6136 0.7953 0.1127 0.1081 0.1981 0.1986 0.6130 0.1113 0.7072 0.7119 0.7051 0.1075 0.7060 0.7103 0.1135 0.1089 0.7953 0.1099 0.7112 0.1977 0.7954 0.6144 0.1122 0.7066 0.7095 0.1989 0.7950 0.6124 0 1 0 2 0 8 0 14 1 5 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 20 13 14 13 17 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009615883 -610.207366474787 0.00512 0.00021 0.00534 0.00441 -0.00177 0.00263 0.00514 -0.00065 0.00449 0.00745 0.01894 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 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2912,1.5115,-1.3426;1.3731,1.5819,-.351;1.8766,2.1701,-1.7193;-.2343,-1.4965,-1.481;-1.6013,.3491,-1.4825;1.3307,1.5014,1.2826;.3861,1.5936,1.4923;1.3888,-1.3048,-1.4289;1.5116,-.3495,-1.5666;1.5289,.5683,1.4755;1.6068,-1.4426,-.4914;-1.2284,-1.5057,-1.3966;-1.5559,-2.153,-2.0229;-1.5372,1.3002,-1.2883;-.6145,1.5251,-1.4961;-1.5018,1.304,1.3387;-2.1773,1.8696,1.716;-1.5905,1.3664,.3474;-1.1809,-1.4984,1.4315;-1.4425,-.5713,1.5681;-1.3742,-1.6659,.4933;1.4357,-1.3094,1.4017;1.8582,-1.8934,2.0334;.4515,-1.4493,1.4872; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 513.0793086333 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 3.202e-02 Time for diagonalization 0.006 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.2912,1.5115,-1.3426;1.3731,1.5819,-.351;1.8766,2.1701,-1.7193;-.2343,-1.4965,-1.481;-1.6013,.3491,-1.4825;1.3307,1.5014,1.2826;.3861,1.5936,1.4923;1.3888,-1.3048,-1.4289;1.5116,-.3495,-1.5666;1.5289,.5683,1.4755;1.6068,-1.4426,-.4914;-1.2284,-1.5057,-1.3966;-1.5559,-2.153,-2.0229;-1.5372,1.3002,-1.2883;-.6145,1.5251,-1.4961;-1.5018,1.304,1.3387;-2.1773,1.8696,1.716;-1.5905,1.3664,.3474;-1.1809,-1.4984,1.4315;-1.4425,-.5713,1.5681;-1.3742,-1.6659,.4933;1.4357,-1.3094,1.4017;1.8582,-1.8934,2.0334;.4515,-1.4493,1.4872; 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