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:-2.482,-.4255,.8469;-2.7814,.1041,.0585;-3.2664,-.7864,1.2676;.5407,1.3071,1.4528;.1819,-2.1574,-.1544;1.5902,-3.2863,1.72;-2.9585,.9326,-1.3399;-3.7708,.8885,-1.8483;1.3864,1.5647,.9269;2.0927,.8387,1.0142;-2.2329,.6627,-1.9315;1.1896,1.7552,-.0738;-.5903,-1.8918,-.6679;-1.268,-1.6008,-.036;-.6299,.8792,2.2482;-1.3715,.423,1.7835;1.8391,-2.814,.9199;2.2996,-3.4559,.3706;3.0924,-.3065,1.075;3.8361,-.2534,1.6791;2.7406,-1.2127,1.1016;-.594,-.0065,-2.4642;-.4546,-.3454,-3.3524;-.5143,-.78,-1.8374;.9496,1.9509,-1.4907;.6414,2.8129,-1.78;.4026,1.2629,-1.9372;-1.0102,1.5445,2.8265; 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 602.4786694306 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 2.380e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.033 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:-2.482,-.4255,.8469;-2.7814,.1041,.0585;-3.2664,-.7864,1.2676;.5407,1.3071,1.4528;.1819,-2.1574,-.1544;1.5902,-3.2863,1.72;-2.9585,.9326,-1.3399;-3.7708,.8885,-1.8483;1.3864,1.5647,.9269;2.0927,.8387,1.0142;-2.2329,.6627,-1.9315;1.1896,1.7552,-.0738;-.5903,-1.8918,-.6679;-1.268,-1.6008,-.036;-.6299,.8792,2.2482;-1.3715,.423,1.7835;1.8391,-2.814,.9199;2.2996,-3.4559,.3706;3.0924,-.3065,1.075;3.8361,-.2534,1.6791;2.7406,-1.2127,1.1016;-.594,-.0065,-2.4642;-.4546,-.3454,-3.3524;-.5143,-.78,-1.8374;.9496,1.9509,-1.4907;.6414,2.8129,-1.78;.4026,1.2629,-1.9372;-1.0102,1.5445,2.8265; -686.92984049 602.47866943 -1289.40850992 -2134.80810621 845.39959629 -1369.67508089 682.74524040 2.00612908 45.000044636072 45.000044636072 90.000089272144 -45.147840097147 -4.024845662151 -49.172685759298 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 0.0000 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65.7359 66.4039 66.7824 68.1556 69.0296 69.4880 70.1682 70.5869 71.1554 71.7294 72.4780 73.1569 75.9133 76.4297 681.9990 684.2809 687.2797 687.8281 689.5934 690.0281 691.9691 692.3905 694.7051 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 -0.888430 0.478076 0.449992 0.502040 0.442358 0.459566 -0.865500 0.444287 -0.897278 0.505838 0.458620 0.507257 -0.885954 0.452980 -0.883235 0.478175 -0.825988 0.461914 -0.865534 0.455531 0.466818 -0.890896 0.451846 0.478842 -0.876124 0.453649 0.479188 0.451961 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 8.8884 0.5219 0.5500 0.4980 0.5576 0.5404 8.8655 0.5557 8.8973 0.4942 0.5414 0.4927 8.8860 0.5470 8.8832 0.5218 8.8260 0.5381 8.8655 0.5445 0.5332 8.8909 0.5482 0.5212 8.8761 0.5464 0.5208 0.5480 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.5234 0.2061 0.1173 0.2400 0.7019 0.1847 0.6347 0.7770 0.7685 0.1114 0.7740 0.6838 0.7769 0.6061 0.1519 0.7752 0.6370 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009685199 -686.865919697877 -0.97751 0.81716 -0.16035 -1.68091 0.46016 -1.22074 0.17274 0.36802 0.54076 1.34474 3.41807 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:-2.4821,-.4249,.848;-2.7814,.1007,.0572;-3.2663,-.7875,1.2676;.5416,1.3084,1.4544;.1821,-2.1575,-.1547;1.5915,-3.2884,1.7182;-2.9589,.9338,-1.3395;-3.7713,.8879,-1.8475;1.3869,1.5642,.9269;2.0927,.838,1.0141;-2.2342,.6621,-1.9311;1.188,1.7541,-.0734;-.5899,-1.8904,-.6677;-1.2674,-1.5993,-.0359;-.63,.8801,2.2485;-1.3722,.4276,1.7815;1.8406,-2.8149,.9192;2.3023,-3.4554,.3695;3.0923,-.3076,1.0748;3.8339,-.2546,1.6813;2.7379,-1.2127,1.1041;-.5966,-.0054,-2.4651;-.4561,-.3447,-3.353;-.5098,-.7764,-1.8365;.9488,1.9494,-1.4906;.6418,2.811,-1.7816;.4034,1.2604,-1.9374;-1.0094,1.5462,2.8263; 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 602.4880815861 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 2.380e-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 0.017 sec Total time needed 0.026 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:-2.4821,-.4249,.848;-2.7814,.1007,.0572;-3.2663,-.7875,1.2676;.5416,1.3084,1.4544;.1821,-2.1575,-.1547;1.5915,-3.2884,1.7182;-2.9589,.9338,-1.3395;-3.7713,.8879,-1.8475;1.3869,1.5642,.9269;2.0927,.838,1.0141;-2.2342,.6621,-1.9311;1.188,1.7541,-.0734;-.5899,-1.8904,-.6677;-1.2674,-1.5993,-.0359;-.63,.8801,2.2485;-1.3722,.4276,1.7815;1.8406,-2.8149,.9192;2.3023,-3.4554,.3695;3.0923,-.3076,1.0748;3.8339,-.2546,1.6813;2.7379,-1.2127,1.1041;-.5966,-.0054,-2.4651;-.4561,-.3447,-3.353;-.5098,-.7764,-1.8365;.9488,1.9494,-1.4906;.6418,2.811,-1.7816;.4034,1.2604,-1.9374;-1.0094,1.5462,2.8263; -686.92984067 602.48808159 -1289.41792225 -2134.82091016 845.40298790 -1369.67972397 682.74988330 2.00612224 45.000044114996 45.000044114996 90.000088229991 -45.148363963489 -4.024879156801 -49.173243120290 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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0.6866 0.5619 0.5234 0.2062 0.1172 0.2400 0.7019 0.1847 0.6348 0.7770 0.7684 0.1115 0.7741 0.6838 0.7768 0.6063 0.1522 0.7751 0.6368 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009686638 -686.865918083504 -0.97329 0.81626 -0.15704 -1.68398 0.46024 -1.22375 0.17229 0.36726 0.53954 1.34660 3.42278 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:-2.4819,-.4247,.848;-2.7811,.1035,.0591;-3.2662,-.7878,1.2669;.5411,1.3077,1.4533;.1838,-2.1565,-.1542;1.5926,-3.291,1.717;-2.9594,.9336,-1.3398;-3.7716,.8861,-1.8478;1.387,1.5637,.927;2.0927,.8376,1.0144;-2.2345,.6622,-1.9313;1.1889,1.7544,-.0732;-.5884,-1.8889,-.6666;-1.2657,-1.598,-.0345;-.6304,.8816,2.2488;-1.3723,.4271,1.7835;1.8416,-2.8157,.9189;2.305,-3.4543,.3687;3.092,-.3085,1.0755;3.832,-.256,1.684;2.737,-1.2133,1.1045;-.5967,-.0053,-2.466;-.4573,-.3428,-3.3547;-.513,-.7777,-1.8393;.9481,1.9483,-1.4903;.6433,2.8102,-1.7825;.4017,1.2599,-1.9367;-1.0102,1.5487,2.8251; 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 602.4925433607 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 2.380e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.029 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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65.7400 66.4038 66.7761 68.1619 69.0362 69.5108 70.1777 70.5982 71.1672 71.7438 72.4627 73.1303 75.9065 76.4314 682.0012 684.2809 687.2914 687.8314 689.5995 690.0349 691.9701 692.3849 694.7002 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 -0.888347 0.477913 0.450028 0.501990 0.442326 0.459603 -0.865345 0.444116 -0.897252 0.505775 0.458610 0.507344 -0.886136 0.452916 -0.883066 0.478195 -0.826041 0.461982 -0.865376 0.455383 0.466738 -0.890690 0.452007 0.478903 -0.876530 0.453750 0.479239 0.451967 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 8.8883 0.5221 0.5500 0.4980 0.5577 0.5404 8.8653 0.5559 8.8973 0.4942 0.5414 0.4927 8.8861 0.5471 8.8831 0.5218 8.8260 0.5380 8.8654 0.5446 0.5333 8.8907 0.5480 0.5211 8.8765 0.5462 0.5208 0.5480 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.5619 0.5234 0.2062 0.1172 0.2399 0.7019 0.1843 0.6349 0.7770 0.7684 0.1116 0.7742 0.6837 0.7768 0.6065 0.1522 0.7751 0.6367 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 23 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009686724 -686.865922700765 -0.97520 0.81662 -0.15858 -1.68375 0.45992 -1.22383 0.16957 0.36745 0.53702 1.34585 3.42088 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:-2.4819,-.4247,.848;-2.7811,.1035,.0591;-3.2662,-.7878,1.2669;.5411,1.3077,1.4533;.1838,-2.1565,-.1542;1.5926,-3.291,1.717;-2.9594,.9336,-1.3398;-3.7716,.8861,-1.8478;1.387,1.5637,.927;2.0927,.8376,1.0144;-2.2345,.6622,-1.9313;1.1889,1.7544,-.0732;-.5884,-1.8889,-.6666;-1.2657,-1.598,-.0345;-.6304,.8816,2.2488;-1.3723,.4271,1.7835;1.8416,-2.8157,.9189;2.305,-3.4543,.3687;3.092,-.3085,1.0755;3.832,-.256,1.684;2.737,-1.2133,1.1045;-.5967,-.0053,-2.466;-.4573,-.3428,-3.3547;-.513,-.7777,-1.8393;.9481,1.9483,-1.4903;.6433,2.8102,-1.7825;.4017,1.2599,-1.9367;-1.0102,1.5487,2.8251; 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 602.4925433607 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 2.380e-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 0.017 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 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