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:-2.2352,-.9627,-.2242;-2.4837,-.0126,-.1316;-3.0286,-1.4841,-.0763;2.28,.4807,.3121;-.7162,2.3751,2.8869;.9943,-2.0211,-1.3748;-2.3945,1.6735,.136;-3.155,2.2557,.0517;1.4114,.9153,.6703;.8391,.1683,1.0513;-2.052,1.7694,1.057;.8801,1.3116,-.1405;-1.3279,1.7033,2.5743;-1.0443,.8723,2.9654;3.3239,-.3393,-.3285;2.911,-1.2074,-.5286;1.6329,-2.4019,-.7424;1.8653,-3.2729,-1.0739;-.0429,-1.0544,1.4836;-.8629,-1.1174,.9539;.4604,-1.851,1.2743;-.3393,-1.0562,-2.2095;-1.136,-1.1532,-1.6536;-.5912,-1.2856,-3.1078;.0531,1.6836,-1.2681;-.8449,1.891,-.9548;-.0293,.9086,-1.8473;4.1691,-.4897,.1017; 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 630.1718895634 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 2.589e-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 0.009 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 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:-2.2352,-.9627,-.2242;-2.4837,-.0126,-.1316;-3.0286,-1.4841,-.0763;2.28,.4807,.3121;-.7162,2.3751,2.8869;.9943,-2.0211,-1.3748;-2.3945,1.6735,.136;-3.155,2.2557,.0517;1.4114,.9153,.6703;.8391,.1683,1.0513;-2.052,1.7694,1.057;.8801,1.3116,-.1405;-1.3279,1.7033,2.5743;-1.0443,.8723,2.9654;3.3239,-.3393,-.3285;2.911,-1.2074,-.5286;1.6329,-2.4019,-.7424;1.8653,-3.2729,-1.0739;-.0429,-1.0544,1.4836;-.8629,-1.1174,.9539;.4604,-1.851,1.2743;-.3393,-1.0562,-2.2095;-1.136,-1.1532,-1.6536;-.5912,-1.2856,-3.1078;.0531,1.6836,-1.2681;-.8449,1.891,-.9548;-.0293,.9086,-1.8473;4.1691,-.4897,.1017; -686.93311537 630.17188956 -1317.10500494 -2189.24277623 872.13777130 -1369.62499711 682.69188174 2.00621252 44.999872140309 44.999872140309 89.999744280619 -45.133543369955 -4.023980235074 -49.157523605028 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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64.7809 65.3369 65.6083 65.9478 68.5327 68.5744 68.7268 69.2239 69.3066 69.7735 70.2128 70.6370 71.5389 74.6561 75.3357 682.2331 684.1075 685.8805 686.9890 689.4024 690.0885 690.3750 691.1042 694.4598 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 -0.882808 0.474219 0.457015 0.501810 0.457406 0.459944 -0.887307 0.458894 -0.887207 0.483297 0.481010 0.498493 -0.838475 0.457642 -0.865341 0.469506 -0.878682 0.447444 -0.877314 0.460495 0.455643 -0.871391 0.464088 0.452113 -0.867586 0.463744 0.456568 0.456778 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 8.8828 0.5258 0.5430 0.4982 0.5426 0.5401 8.8873 0.5411 8.8872 0.5167 0.5190 0.5015 8.8385 0.5424 8.8653 0.5305 8.8787 0.5526 8.8773 0.5395 0.5444 8.8714 0.5359 0.5479 8.8676 0.5363 0.5434 0.5432 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 -0.8828 0.4742 0.4570 0.5018 0.4574 0.4599 -0.8873 0.4589 -0.8872 0.4833 0.4810 0.4985 -0.8385 0.4576 -0.8653 0.4695 -0.8787 0.4474 -0.8773 0.4605 0.4556 -0.8714 0.4641 0.4521 -0.8676 0.4637 0.4566 0.4568 1.6969 0.7953 0.7760 0.7745 0.7745 0.8067 1.6985 0.7744 1.6972 0.7973 0.7899 0.7753 1.7073 0.7801 1.6976 0.7993 1.6717 0.7838 1.6922 0.8089 0.7919 1.6963 0.8001 0.7796 1.7087 0.8011 0.8056 0.7765 1.6969 0.7953 0.7760 0.7745 0.7745 0.8067 1.6985 0.7744 1.6972 0.7973 0.7899 0.7753 1.7073 0.7801 1.6976 0.7993 1.6717 0.7838 1.6922 0.8089 0.7919 1.6963 0.8001 0.7796 1.7087 0.8011 0.8056 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6391 0.7732 0.1300 0.1196 0.1521 0.5364 0.2370 0.7729 0.6832 0.1204 0.7717 0.6351 0.1042 0.5761 0.5185 0.2109 0.1501 0.2562 0.7626 0.6573 0.7725 0.1387 0.7825 0.6754 0.7508 0.6757 0.7780 0.6945 0.7112 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.011175006 -686.865976030314 -1.42044 0.52175 -0.89869 -1.82190 0.57431 -1.24759 -0.35417 0.27899 -0.07518 1.53941 3.91286 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:-2.2358,-.9621,-.2255;-2.4844,-.0123,-.1327;-3.0286,-1.4847,-.0776;2.2805,.4786,.3153;-.7158,2.3761,2.8865;.9923,-2.0223,-1.3741;-2.3935,1.6737,.138;-3.1541,2.255,.051;1.411,.9147,.6694;.8381,.169,1.0512;-2.0556,1.7685,1.0607;.8831,1.3092,-.1443;-1.3281,1.7052,2.5751;-1.0445,.8743,2.9662;3.3247,-.3391,-.3278;2.9134,-1.2069,-.5309;1.6341,-2.4014,-.7439;1.8657,-3.2724,-1.0746;-.043,-1.0536,1.4836;-.8622,-1.1186,.9536;.4599,-1.8509,1.2779;-.3397,-1.0547,-2.2098;-1.1361,-1.1546,-1.6535;-.5903,-1.2844,-3.1084;.0526,1.6829,-1.2686;-.8449,1.8907,-.9541;-.0316,.9089,-1.8485;4.1696,-.4898,.1025; 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 630.1609879049 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 2.590e-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 0.010 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 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:-2.2358,-.9621,-.2255;-2.4844,-.0123,-.1327;-3.0286,-1.4847,-.0776;2.2805,.4786,.3153;-.7158,2.3761,2.8865;.9923,-2.0223,-1.3741;-2.3935,1.6737,.138;-3.1541,2.255,.051;1.411,.9147,.6694;.8381,.169,1.0512;-2.0556,1.7685,1.0607;.8831,1.3092,-.1443;-1.3281,1.7052,2.5751;-1.0445,.8743,2.9662;3.3247,-.3391,-.3278;2.9134,-1.2069,-.5309;1.6341,-2.4014,-.7439;1.8657,-3.2724,-1.0746;-.043,-1.0536,1.4836;-.8622,-1.1186,.9536;.4599,-1.8509,1.2779;-.3397,-1.0547,-2.2098;-1.1361,-1.1546,-1.6535;-.5903,-1.2844,-3.1084;.0526,1.6829,-1.2686;-.8449,1.8907,-.9541;-.0316,.9089,-1.8485;4.1696,-.4898,.1025; -686.93308177 630.16098790 -1317.09406968 -2189.22598691 872.13191723 -1369.63199192 682.69891014 2.00620211 44.999870582600 44.999870582600 89.999741165200 -45.134469905648 -4.024038905518 -49.158508811167 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 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64.1367 64.7752 65.3411 65.6088 65.9608 68.5409 68.5809 68.7305 69.2288 69.3198 69.7763 70.2133 70.6402 71.5647 74.6617 75.3545 682.2379 684.1131 685.8783 686.9888 689.4050 690.0813 690.3708 691.1047 694.4612 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 -0.882805 0.474232 0.456942 0.501684 0.457472 0.459743 -0.887350 0.458712 -0.887234 0.483505 0.481213 0.498743 -0.838472 0.457550 -0.865208 0.469613 -0.878745 0.447310 -0.877193 0.460515 0.455605 -0.871350 0.464093 0.452077 -0.867755 0.463765 0.456617 0.456720 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 8.8828 0.5258 0.5431 0.4983 0.5425 0.5403 8.8873 0.5413 8.8872 0.5165 0.5188 0.5013 8.8385 0.5425 8.8652 0.5304 8.8787 0.5527 8.8772 0.5395 0.5444 8.8713 0.5359 0.5479 8.8678 0.5362 0.5434 0.5433 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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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:-2.2358,-.9621,-.2255;-2.4844,-.0123,-.1327;-3.0286,-1.4847,-.0776;2.2805,.4786,.3153;-.7158,2.3761,2.8865;.9923,-2.0223,-1.3741;-2.3935,1.6737,.138;-3.1541,2.255,.051;1.411,.9147,.6694;.8381,.169,1.0512;-2.0556,1.7685,1.0607;.8831,1.3092,-.1443;-1.3281,1.7052,2.5751;-1.0445,.8743,2.9662;3.3247,-.3391,-.3278;2.9134,-1.2069,-.5309;1.6341,-2.4014,-.7439;1.8657,-3.2724,-1.0746;-.043,-1.0536,1.4836;-.8622,-1.1186,.9536;.4599,-1.8509,1.2779;-.3397,-1.0547,-2.2098;-1.1361,-1.1546,-1.6535;-.5903,-1.2844,-3.1084;.0526,1.6829,-1.2686;-.8449,1.8907,-.9541;-.0316,.9089,-1.8485;4.1696,-.4898,.1025; 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 630.1609879049 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 2.590e-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 0.032 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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