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:-1.9457,-2.0342,.4559;-2.4336,-2.2873,-.3615;-2.0782,-2.7558,1.077;.5098,1.254,1.5633;1.9537,.2382,-2.8029;-.1071,-1.7851,.1446;3.5665,1.0431,-.1844;3.1391,.8137,.6556;-.2475,1.8561,1.2662;-1.1313,1.3396,1.3179;4.474,.7363,-.1313;-.077,2.1523,.2742;1.6858,.3841,-1.8921;2.5065,.5838,-1.3725;1.6553,.1974,1.7616;1.8469,-.1205,2.6481;.8422,-1.5783,.1062;1.0116,-1.1553,-.749;-2.3772,.516,1.2906;-2.3121,-.4285,1.0351;-3.0568,.6097,1.9618;-3.2637,-2.7497,-1.7629;-3.1388,-3.5743,-2.2376;-4.1318,-2.42,-2.0047;.1617,2.4273,-1.1086;.576,3.2745,-1.2978;.7031,1.7177,-1.5338;1.3623,-.5876,1.1976; 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 596.3989206826 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 2.386e-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 0.025 sec Total time needed 0.111 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:-1.9457,-2.0342,.4559;-2.4336,-2.2873,-.3615;-2.0782,-2.7558,1.077;.5098,1.254,1.5633;1.9537,.2382,-2.8029;-.1071,-1.7851,.1446;3.5665,1.0431,-.1844;3.1391,.8137,.6556;-.2475,1.8561,1.2662;-1.1313,1.3396,1.3179;4.474,.7363,-.1313;-.077,2.1523,.2742;1.6858,.3841,-1.8921;2.5065,.5838,-1.3725;1.6553,.1974,1.7616;1.8469,-.1205,2.6481;.8422,-1.5783,.1062;1.0116,-1.1553,-.749;-2.3772,.516,1.2906;-2.3121,-.4285,1.0351;-3.0568,.6097,1.9618;-3.2637,-2.7497,-1.7629;-3.1388,-3.5743,-2.2376;-4.1318,-2.42,-2.0047;.1617,2.4273,-1.1086;.576,3.2745,-1.2978;.7031,1.7177,-1.5338;1.3623,-.5876,1.1976; -686.92971881 596.39892068 -1283.32863949 -2122.76229572 839.43365623 -1369.65827232 682.72855351 2.00615349 44.999990319406 44.999990319406 89.999980638812 -45.143987681961 -4.025317020833 -49.169304702794 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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65.3445 65.8643 66.2478 66.6948 68.8380 69.1706 69.2319 70.4125 70.5031 70.7303 71.8502 72.0472 72.9924 74.7393 76.5205 682.8530 684.3547 685.7963 687.7935 689.4845 691.1154 691.6717 692.4082 694.3919 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 -0.879753 0.485682 0.448379 0.494596 0.449121 0.456337 -0.857853 0.456323 -0.886811 0.506372 0.446412 0.505153 -0.883919 0.471290 -0.893836 0.454397 -0.888726 0.451304 -0.879382 0.474603 0.453304 -0.834923 0.455077 0.455636 -0.869420 0.456011 0.475886 0.478738 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 8.8798 0.5143 0.5516 0.5054 0.5509 0.5437 8.8579 0.5437 8.8868 0.4936 0.5536 0.4948 8.8839 0.5287 8.8938 0.5456 8.8887 0.5487 8.8794 0.5254 0.5467 8.8349 0.5449 0.5444 8.8694 0.5440 0.5241 0.5213 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8798 0.4857 0.4484 0.4946 0.4491 0.4563 -0.8579 0.4563 -0.8868 0.5064 0.4464 0.5052 -0.8839 0.4713 -0.8938 0.4544 -0.8887 0.4513 -0.8794 0.4746 0.4533 -0.8349 0.4551 0.4556 -0.8694 0.4560 0.4759 0.4787 1.7036 0.7861 0.7811 0.7848 0.7824 0.8100 1.6836 0.8028 1.6981 0.7695 0.7845 0.7668 1.6894 0.7990 1.6913 0.7782 1.6642 0.8080 1.6735 0.7959 0.7789 1.7049 0.7758 0.7753 1.6952 0.7762 0.7978 0.7935 1.7036 0.7861 0.7811 0.7848 0.7824 0.8100 1.6836 0.8028 1.6981 0.7695 0.7845 0.7668 1.6894 0.7990 1.6913 0.7782 1.6642 0.8080 1.6735 0.7959 0.7789 1.7049 0.7758 0.7753 1.6952 0.7762 0.7978 0.7935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6387 0.7797 0.1113 0.1387 0.1450 0.5758 0.2032 0.7797 0.6965 0.7080 0.7834 0.1684 0.5494 0.5124 0.2167 0.2536 0.6269 0.1612 0.7736 0.5797 0.7194 0.2080 0.6527 0.7753 0.7748 0.7743 0.7732 0.6331 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.009813213 -686.864707007987 -0.45235 -0.38304 -0.83540 -2.08855 0.64593 -1.44262 -0.39165 0.21188 -0.17976 1.67671 4.26186 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:-1.9468,-2.0337,.4566;-2.4327,-2.2872,-.3619;-2.0796,-2.7553,1.0774;.5078,1.2522,1.5629;1.9524,.24,-2.804;-.106,-1.7867,.1448;3.5693,1.046,-.1848;3.1427,.8193,.6562;-.2496,1.8542,1.2664;-1.1333,1.3379,1.3182;4.4751,.7344,-.1337;-.0796,2.1509,.2746;1.6882,.3813,-1.8914;2.5087,.5868,-1.3744;1.6554,.1974,1.7615;1.8453,-.1186,2.6491;.8431,-1.579,.1065;1.0121,-1.1565,-.7489;-2.3784,.5159,1.2918;-2.3155,-.4276,1.0325;-3.0548,.6087,1.9654;-3.2637,-2.7477,-1.7609;-3.1383,-3.5708,-2.2378;-4.1303,-2.4168,-2.0064;.1619,2.4254,-1.1079;.5767,3.2703,-1.301;.7016,1.7146,-1.5327;1.3621,-.5881,1.1987; 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 596.3758492662 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 2.383e-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 0.017 sec Total time needed 0.023 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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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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65.3523 65.8865 66.2522 66.6863 68.8354 69.1735 69.2479 70.4277 70.4896 70.7309 71.8449 72.0735 73.0005 74.7698 76.5374 682.8548 684.3512 685.7945 687.8009 689.4692 691.1202 691.6627 692.4000 694.3954 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 -0.879899 0.485741 0.448370 0.494446 0.449056 0.456084 -0.857571 0.456305 -0.886905 0.506429 0.446340 0.505396 -0.883861 0.471366 -0.893728 0.454241 -0.888649 0.451467 -0.879488 0.474791 0.453386 -0.834978 0.455088 0.455729 -0.869535 0.456067 0.475550 0.478759 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 8.8799 0.5143 0.5516 0.5056 0.5509 0.5439 8.8576 0.5437 8.8869 0.4936 0.5537 0.4946 8.8839 0.5286 8.8937 0.5458 8.8886 0.5485 8.8795 0.5252 0.5466 8.8350 0.5449 0.5443 8.8695 0.5439 0.5244 0.5212 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7834 0.1681 0.5490 0.5128 0.2170 0.2529 0.6271 0.1612 0.7737 0.5801 0.7194 0.2077 0.6525 0.7753 0.7748 0.7743 0.7732 0.6336 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.009810857 -686.864726795844 -0.45742 -0.38389 -0.84131 -2.08347 0.64496 -1.43850 -0.40491 0.21316 -0.19175 1.67746 4.26376 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:-1.9498,-2.0323,.4567;-2.4371,-2.2864,-.361;-2.0842,-2.7518,1.0794;.5,1.2471,1.5631;1.9533,.2447,-2.8081;-.103,-1.7874,.1454;3.578,1.0584,-.188;3.1533,.8351,.6543;-.2574,1.8481,1.2665;-1.1417,1.3319,1.3169;4.4789,.7319,-.1433;-.0854,2.1468,.2767;1.6941,.3759,-1.8925;2.5134,.5786,-1.3738;1.654,.1988,1.7634;1.8392,-.1135,2.6533;.8463,-1.5816,.1087;1.0182,-1.1622,-.7473;-2.3841,.5146,1.2935;-2.3204,-.4287,1.034;-3.0498,.6061,1.9765;-3.2629,-2.7395,-1.7582;-3.1365,-3.5594,-2.2401;-4.1255,-2.4054,-2.013;.1602,2.4189,-1.1068;.5743,3.2599,-1.3107;.6989,1.7069,-1.5285;1.3696,-.5885,1.1997; 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 596.1667503495 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 2.374e-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 0.016 sec Total time needed 0.023 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:-1.9498,-2.0323,.4567;-2.4371,-2.2864,-.361;-2.0842,-2.7518,1.0794;.5,1.2471,1.5631;1.9533,.2447,-2.8081;-.103,-1.7874,.1454;3.578,1.0584,-.188;3.1533,.8351,.6543;-.2574,1.8481,1.2665;-1.1417,1.3319,1.3169;4.4789,.7319,-.1433;-.0854,2.1468,.2767;1.6941,.3759,-1.8925;2.5134,.5786,-1.3738;1.654,.1988,1.7634;1.8392,-.1135,2.6533;.8463,-1.5816,.1087;1.0182,-1.1622,-.7473;-2.3841,.5146,1.2935;-2.3204,-.4287,1.034;-3.0498,.6061,1.9765;-3.2629,-2.7395,-1.7582;-3.1365,-3.5594,-2.2401;-4.1255,-2.4054,-2.013;.1602,2.4189,-1.1068;.5743,3.2599,-1.3107;.6989,1.7069,-1.5285;1.3696,-.5885,1.1997; -686.92951842 596.16675035 -1283.09626877 -2122.28898385 839.19271508 -1369.67479208 682.74527367 2.00612856 44.999999334390 44.999999334390 89.999998668780 -45.146064322421 -4.025285106348 -49.171349428769 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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65.3662 65.9203 66.2438 66.6625 68.8243 69.1964 69.2853 70.4406 70.4664 70.7315 71.8025 72.1840 72.9847 74.8501 76.5828 682.8569 684.3244 685.7930 687.8170 689.4414 691.1459 691.6559 692.3543 694.4105 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 -0.880179 0.486010 0.448126 0.494070 0.449132 0.455895 -0.855819 0.455744 -0.887224 0.506516 0.446086 0.505788 -0.883706 0.470808 -0.893566 0.453964 -0.888497 0.451439 -0.879221 0.474981 0.453500 -0.834887 0.455135 0.455893 -0.869767 0.456098 0.475004 0.478676 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 8.8802 0.5140 0.5519 0.5059 0.5509 0.5441 8.8558 0.5443 8.8872 0.4935 0.5539 0.4942 8.8837 0.5292 8.8936 0.5460 8.8885 0.5486 8.8792 0.5250 0.5465 8.8349 0.5449 0.5441 8.8698 0.5439 0.5250 0.5213 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8802 0.4860 0.4481 0.4941 0.4491 0.4559 -0.8558 0.4557 -0.8872 0.5065 0.4461 0.5058 -0.8837 0.4708 -0.8936 0.4540 -0.8885 0.4514 -0.8792 0.4750 0.4535 -0.8349 0.4551 0.4559 -0.8698 0.4561 0.4750 0.4787 1.7029 0.7857 0.7813 0.7856 0.7824 0.8103 1.6861 0.8029 1.6972 0.7691 0.7846 0.7662 1.6891 0.7998 1.6908 0.7785 1.6640 0.8077 1.6739 0.7958 0.7787 1.7054 0.7757 0.7750 1.6944 0.7761 0.7988 0.7936 1.7029 0.7857 0.7813 0.7856 0.7824 0.8103 1.6861 0.8029 1.6972 0.7691 0.7846 0.7662 1.6891 0.7998 1.6908 0.7785 1.6640 0.8077 1.6739 0.7958 0.7787 1.7054 0.7757 0.7750 1.6944 0.7761 0.7988 0.7936 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6377 0.7799 0.1103 0.1397 0.1455 0.5757 0.2041 0.7796 0.6977 0.7110 0.7837 0.1679 0.5473 0.5141 0.2184 0.2514 0.6281 0.1607 0.7740 0.5814 0.7197 0.2065 0.6516 0.7751 0.7748 0.7742 0.7733 0.6348 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.009801023 -686.864732211277 -0.45525 -0.39036 -0.84561 -2.08761 0.64445 -1.44317 -0.41914 0.21272 -0.20642 1.68535 4.28381 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:-1.95,-2.0318,.4572;-2.4379,-2.2848,-.3608;-2.0854,-2.7514,1.0796;.4998,1.2475,1.5629;1.9535,.2423,-2.8078;-.1017,-1.7885,.1456;3.5805,1.0588,-.1893;3.156,.8375,.6536;-.2589,1.847,1.2664;-1.143,1.3294,1.3171;4.481,.7313,-.1441;-.087,2.1457,.2768;1.6952,.3736,-1.8921;2.5144,.5843,-1.3764;1.6541,.1997,1.7637;1.8393,-.1119,2.6537;.8477,-1.5829,.1093;1.0201,-1.1643,-.7471;-2.3861,.514,1.2937;-2.321,-.4297,1.0355;-3.0496,.605,1.9795;-3.2626,-2.7369,-1.7592;-3.1363,-3.557,-2.2411;-4.1248,-2.4017,-2.0141;.1588,2.4162,-1.1078;.5717,3.2584,-1.3122;.6998,1.7048,-1.5278;1.3662,-.5875,1.2019; 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 596.0836284391 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 2.376e-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 0.013 sec Total time needed 0.021 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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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 595.9104889999 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 2.382e-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 0.012 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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0.7121 0.7836 0.1671 0.5460 0.5152 0.2195 0.2509 0.6286 0.1606 0.7741 0.5822 0.7200 0.2062 0.6508 0.7751 0.7747 0.7740 0.7735 0.6349 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.009791004 -686.864751216072 -0.44405 -0.39148 -0.83553 -2.07679 0.63836 -1.43843 -0.41641 0.21525 -0.20116 1.67561 4.25905 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:-1.9508,-2.0295,.4603;-2.4377,-2.2768,-.36;-2.089,-2.7524,1.0785;.4947,1.2467,1.5629;1.9602,.2325,-2.8058;-.0962,-1.7913,.1497;3.5886,1.0598,-.1954;3.1663,.8435,.6496;-.2667,1.8434,1.2652;-1.1517,1.324,1.3178;4.4904,.736,-.147;-.0956,2.1389,.2759;1.699,.3699,-1.892;2.5186,.5828,-1.3783;1.6529,.2061,1.7646;1.8412,-.1052,2.6541;.8532,-1.5869,.1136;1.0262,-1.1702,-.7436;-2.393,.5106,1.2982;-2.3239,-.4338,1.0406;-3.0498,.597,1.9924;-3.2608,-2.7238,-1.7648;-3.1372,-3.5447,-2.2462;-4.1213,-2.3828,-2.0181;.1517,2.4062,-1.1137;.5602,3.2526,-1.3156;.6979,1.6973,-1.5321;1.3666,-.5828,1.2054; 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 595.7992926748 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 2.382e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.068 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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65.3350 65.8870 66.2409 66.6725 68.8260 69.1834 69.2751 70.4075 70.4584 70.7454 71.8015 72.1125 72.9405 74.8129 76.5174 682.8539 684.3049 685.7770 687.7873 689.4038 691.1471 691.6523 692.3311 694.4055 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 -0.879963 0.485858 0.448245 0.494020 0.448967 0.455266 -0.855103 0.455337 -0.887435 0.506452 0.446283 0.505252 -0.883502 0.471042 -0.893077 0.453810 -0.887505 0.451389 -0.878687 0.475073 0.453455 -0.835053 0.455209 0.455930 -0.869873 0.455623 0.474867 0.478119 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 8.8800 0.5141 0.5518 0.5060 0.5510 0.5447 8.8551 0.5447 8.8874 0.4935 0.5537 0.4947 8.8835 0.5290 8.8931 0.5462 8.8875 0.5486 8.8787 0.5249 0.5465 8.8351 0.5448 0.5441 8.8699 0.5444 0.5251 0.5219 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7835 0.1669 0.5452 0.5160 0.2202 0.2504 0.6289 0.1603 0.7742 0.5827 0.7201 0.2061 0.6503 0.7751 0.7747 0.7741 0.7737 0.6351 0 1 0 2 0 5 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.009785334 -686.864755965802 -0.44369 -0.39211 -0.83580 -2.07327 0.63589 -1.43738 -0.40113 0.21429 -0.18684 1.67318 4.25288 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:-1.9519,-2.0283,.462;-2.438,-2.2724,-.3595;-2.0926,-2.7526,1.0779;.4894,1.2457,1.562;1.964,.2269,-2.8057;-.0921,-1.7917,.1537;3.596,1.0636,-.1996;3.175,.851,.6466;-.2743,1.8391,1.2634;-1.159,1.3183,1.3191;4.4978,.7395,-.1512;-.1049,2.1311,.2741;1.703,.3634,-1.8914;2.5222,.581,-1.3791;1.6516,.2113,1.7661;1.8392,-.0983,2.6564;.8575,-1.5894,.1183;1.0319,-1.1749,-.7396;-2.3975,.5069,1.3037;-2.3264,-.4376,1.0461;-3.0487,.5909,2.0028;-3.2593,-2.7105,-1.7674;-3.1381,-3.53,-2.2516;-4.1168,-2.3641,-2.0232;.1453,2.396,-1.1185;.5497,3.2431,-1.3216;.6963,1.6894,-1.5338;1.3745,-.5801,1.2066; 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 595.6656100075 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 2.378e-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 0.011 sec Total time needed 0.017 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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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:-1.9519,-2.0283,.462;-2.438,-2.2724,-.3595;-2.0926,-2.7526,1.0779;.4894,1.2457,1.562;1.964,.2269,-2.8057;-.0921,-1.7917,.1537;3.596,1.0636,-.1996;3.175,.851,.6466;-.2743,1.8391,1.2634;-1.159,1.3183,1.3191;4.4978,.7395,-.1512;-.1049,2.1311,.2741;1.703,.3634,-1.8914;2.5222,.581,-1.3791;1.6516,.2113,1.7661;1.8392,-.0983,2.6564;.8575,-1.5894,.1183;1.0319,-1.1749,-.7396;-2.3975,.5069,1.3037;-2.3264,-.4376,1.0461;-3.0487,.5909,2.0028;-3.2593,-2.7105,-1.7674;-3.1381,-3.53,-2.2516;-4.1168,-2.3641,-2.0232;.1453,2.396,-1.1185;.5497,3.2431,-1.3216;.6963,1.6894,-1.5338;1.3745,-.5801,1.2066; 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 595.6656100075 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 2.378e-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 0.015 sec Total time needed 0.022 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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