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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7369,-1.2074,-1.8892;2.0073,-.8217,-2.7273;2.0368,-2.147,-1.9054;1.4115,1.3012,.7213;2.33,-.2659,-.451;-1.2602,-1.2608,.4609;-.9178,-.8403,-1.3309;-1.4792,-1.2571,-1.9895;.6479,1.9323,.931;.1136,1.5817,1.71;.0092,-1.0433,-1.5793;-.049,1.9721,.0938;2.4989,.2716,.3454;3.4031,.5883,.2977;2.4866,-3.7754,-1.9423;2.8004,-4.2386,-1.1626;-1.3789,-1.3586,1.4217;-2.1964,-1.844,1.5496;-1.0272,.9511,2.6256;-.8622,.8723,3.5687;-1.1883,.0379,2.2681;-3.0961,2.1724,.7979;-3.5961,2.983,.9151;-2.7006,1.9628,1.6528;-1.0187,1.9147,-.8457;-1.0832,.9954,-1.1679;-1.8667,2.101,-.3712;2.8646,-4.2315,-2.6976; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.9176608994 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 2.443e-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 0.018 sec Total time needed 0.025 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7369,-1.2074,-1.8892;2.0073,-.8217,-2.7273;2.0368,-2.147,-1.9054;1.4115,1.3012,.7213;2.33,-.2659,-.451;-1.2602,-1.2608,.4609;-.9178,-.8403,-1.3309;-1.4792,-1.2571,-1.9895;.6479,1.9323,.931;.1136,1.5817,1.71;.0092,-1.0433,-1.5793;-.049,1.9721,.0938;2.4989,.2716,.3454;3.4031,.5883,.2977;2.4866,-3.7754,-1.9423;2.8004,-4.2386,-1.1626;-1.3789,-1.3586,1.4217;-2.1964,-1.844,1.5496;-1.0272,.9511,2.6256;-.8622,.8723,3.5687;-1.1883,.0379,2.2681;-3.0961,2.1724,.7979;-3.5961,2.983,.9151;-2.7006,1.9628,1.6528;-1.0187,1.9147,-.8457;-1.0832,.9954,-1.1679;-1.8667,2.101,-.3712;2.8646,-4.2315,-2.6976; -686.92726038 592.91766090 -1279.84492128 -2115.79147424 835.94655296 -1369.67293087 682.74567048 2.00612467 45.000092429545 45.000092429545 90.000184859090 -45.143140399808 -4.022829048515 -49.165969448323 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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65.5037 65.8459 66.5138 66.7580 68.7049 68.8925 69.5039 69.7004 69.9466 70.6001 71.5928 71.8621 72.5409 74.1517 76.8490 682.5390 684.6585 685.6727 687.5651 688.2751 691.0427 691.4368 691.9465 694.8840 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.880727 0.450346 0.486665 0.497899 0.466869 0.458238 -0.875704 0.449701 -0.889745 0.489958 0.472410 0.496842 -0.868671 0.450869 -0.834210 0.456583 -0.864989 0.442369 -0.888666 0.453499 0.477985 -0.845339 0.448603 0.448772 -0.892374 0.460807 0.476184 0.455824 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8807 0.5497 0.5133 0.5021 0.5331 0.5418 8.8757 0.5503 8.8897 0.5100 0.5276 0.5032 8.8687 0.5491 8.8342 0.5434 8.8650 0.5576 8.8887 0.5465 0.5220 8.8453 0.5514 0.5512 8.8924 0.5392 0.5238 0.5442 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.6575 0.1177 0.5890 0.4646 0.1958 0.3039 0.7782 0.7738 0.7745 0.7865 0.1708 0.7760 0.6196 0.7810 0.7389 0.1570 0.6860 0.6403 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009747973 -686.863457486739 0.69411 0.27202 0.96613 -2.35063 0.44337 -1.90727 -0.87130 0.10187 -0.76943 2.27225 5.77559 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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7382,-1.2078,-1.8906;2.0102,-.8221,-2.7282;2.0387,-2.1476,-1.9054;1.4119,1.3011,.72;2.3306,-.2686,-.4499;-1.2612,-1.261,.4612;-.9184,-.8391,-1.3322;-1.4805,-1.254,-1.9915;.6485,1.9328,.9295;.1148,1.5808,1.7082;.0084,-1.0438,-1.5799;-.0486,1.9723,.0926;2.4992,.271,.3454;3.4033,.5898,.2965;2.4882,-3.774,-1.9405;2.8005,-4.2367,-1.1595;-1.3787,-1.3596,1.422;-2.1968,-1.844,1.5502;-1.0267,.9502,2.6249;-.8604,.8707,3.5677;-1.1895,.0372,2.2676;-3.0972,2.1718,.799;-3.598,2.9819,.917;-2.7025,1.9611,1.654;-1.0191,1.9168,-.8451;-1.0841,.9982,-1.1685;-1.8665,2.1028,-.3693;2.8618,-4.2344,-2.6954; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.8345574885 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 2.439e-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 0.024 sec Total time needed 0.070 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7382,-1.2078,-1.8906;2.0102,-.8221,-2.7282;2.0387,-2.1476,-1.9054;1.4119,1.3011,.72;2.3306,-.2686,-.4499;-1.2612,-1.261,.4612;-.9184,-.8391,-1.3322;-1.4805,-1.254,-1.9915;.6485,1.9328,.9295;.1148,1.5808,1.7082;.0084,-1.0438,-1.5799;-.0486,1.9723,.0926;2.4992,.271,.3454;3.4033,.5898,.2965;2.4882,-3.774,-1.9405;2.8005,-4.2367,-1.1595;-1.3787,-1.3596,1.422;-2.1968,-1.844,1.5502;-1.0267,.9502,2.6249;-.8604,.8707,3.5677;-1.1895,.0372,2.2676;-3.0972,2.1718,.799;-3.598,2.9819,.917;-2.7025,1.9611,1.654;-1.0191,1.9168,-.8451;-1.0841,.9982,-1.1685;-1.8665,2.1028,-.3693;2.8618,-4.2344,-2.6954; -686.92722870 592.83455749 -1279.76178619 -2115.62827735 835.86649116 -1369.66907140 682.74184270 2.00613026 45.000092713007 45.000092713007 90.000185426014 -45.142675169964 -4.022759959753 -49.165435129717 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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0.1120 0.6930 0.7792 0.6579 0.1175 0.5894 0.4645 0.1956 0.3039 0.7782 0.7737 0.7743 0.7865 0.1709 0.7761 0.6196 0.7810 0.7389 0.1571 0.6862 0.6403 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009744668 -686.863455193850 0.68771 0.27194 0.95965 -2.35530 0.44374 -1.91156 -0.86861 0.10029 -0.76832 2.27273 5.77681 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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.7058825271 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 2.437e-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 0.221 sec Total time needed 0.228 sec 1 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 5 143.9946 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0.6934 0.7793 0.6587 0.1173 0.5900 0.4642 0.1953 0.3040 0.7783 0.7735 0.7741 0.7864 0.1708 0.7763 0.6197 0.7810 0.7388 0.1572 0.6866 0.6401 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009738474 -686.863460063320 0.68131 0.27081 0.95212 -2.34987 0.44174 -1.90813 -0.87140 0.09964 -0.77176 2.26784 5.76439 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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7424,-1.2096,-1.8934;2.0201,-.8237,-2.729;2.0418,-2.1502,-1.9064;1.4121,1.2988,.7144;2.3319,-.2706,-.4532;-1.2641,-1.264,.4591;-.9202,-.8327,-1.3383;-1.4839,-1.2428,-1.9992;.6519,1.9341,.9257;.1196,1.5814,1.7042;.0054,-1.0402,-1.5859;-.049,1.9782,.0912;2.4994,.268,.3432;3.4013,.5925,.2925;2.4908,-3.7724,-1.9283;2.8054,-4.2287,-1.1447;-1.3799,-1.3636,1.4199;-2.1994,-1.8454,1.5491;-1.0232,.9451,2.6221;-.8534,.8629,3.5641;-1.1873,.0326,2.2637;-3.0999,2.1681,.8042;-3.6044,2.9756,.9251;-2.7045,1.9561,1.6586;-1.0218,1.9258,-.8422;-1.0858,1.0091,-1.1704;-1.8689,2.1078,-.3642;2.8497,-4.2462,-2.6821; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.6453478596 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 2.437e-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 0.013 sec Total time needed 0.020 sec 1 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 5 143.9946 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0.2046 0.6751 0.1112 0.6938 0.7793 0.6593 0.1170 0.5906 0.4639 0.1948 0.3041 0.7783 0.7734 0.7740 0.7864 0.1709 0.7763 0.6198 0.7809 0.7389 0.1572 0.6868 0.6400 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009734978 -686.863463098949 0.67396 0.27016 0.94412 -2.35711 0.44312 -1.91399 -0.86971 0.09839 -0.77132 2.26929 5.76806 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 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.7424,-1.2096,-1.8934;2.0201,-.8237,-2.729;2.0418,-2.1502,-1.9064;1.4121,1.2988,.7144;2.3319,-.2706,-.4532;-1.2641,-1.264,.4591;-.9202,-.8327,-1.3383;-1.4839,-1.2428,-1.9992;.6519,1.9341,.9257;.1196,1.5814,1.7042;.0054,-1.0402,-1.5859;-.049,1.9782,.0912;2.4994,.268,.3432;3.4013,.5925,.2925;2.4908,-3.7724,-1.9283;2.8054,-4.2287,-1.1447;-1.3799,-1.3636,1.4199;-2.1994,-1.8454,1.5491;-1.0232,.9451,2.6221;-.8534,.8629,3.5641;-1.1873,.0326,2.2637;-3.0999,2.1681,.8042;-3.6044,2.9756,.9251;-2.7045,1.9561,1.6586;-1.0218,1.9258,-.8422;-1.0858,1.0091,-1.1704;-1.8689,2.1078,-.3642;2.8497,-4.2462,-2.6821; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.6453478596 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 2.437e-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 0.072 sec Total time needed 0.154 sec 1 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 5 143.9946 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