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:-2.3636,-1.2642,-.6508;-2.5928,-.3755,-.3016;-3.1894,-1.7138,-.8511;2.2245,1.1196,.5367;1.2541,-1.4447,-1.4622;-1.1967,-1.9123,.5775;-2.4713,1.2255,.4326;-1.9049,1.1235,1.2185;1.3916,1.7752,.7219;.8081,1.3681,1.41;-3.2375,1.7393,.7019;.8083,1.8971,-.1279;1.834,-1.7628,-.7549;1.244,-2.0952,-.0676;3.168,.1631,.3407;2.7753,-.6276,-.1294;-.4596,-1.9765,1.2179;-.6081,-2.7721,1.735;-.427,.5201,2.2462;-.4046,.5825,3.2055;-.3828,-.4369,2.0116;-.2719,-.5647,-2.3883;-.3573,-.6928,-3.3368;-1.0765,-.9274,-1.9764;-.1355,1.9518,-1.2551;-1.035,2.0517,-.9151;-.1396,1.1303,-1.7861;4.0048,.3993,-.0659; 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 630.7649219128 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 2.333e-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 0.014 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 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:-2.3636,-1.2642,-.6508;-2.5928,-.3755,-.3016;-3.1894,-1.7138,-.8511;2.2245,1.1196,.5367;1.2541,-1.4447,-1.4622;-1.1967,-1.9123,.5775;-2.4713,1.2255,.4326;-1.9049,1.1235,1.2185;1.3916,1.7752,.7219;.8081,1.3681,1.41;-3.2375,1.7393,.7019;.8083,1.8971,-.1279;1.834,-1.7628,-.7549;1.244,-2.0952,-.0676;3.168,.1631,.3407;2.7753,-.6276,-.1294;-.4596,-1.9765,1.2179;-.6081,-2.7721,1.735;-.427,.5201,2.2462;-.4046,.5825,3.2055;-.3828,-.4369,2.0116;-.2719,-.5647,-2.3883;-.3573,-.6928,-3.3368;-1.0765,-.9274,-1.9764;-.1355,1.9518,-1.2551;-1.035,2.0517,-.9151;-.1396,1.1303,-1.7861;4.0048,.3993,-.0659; -686.93917680 630.76492191 -1317.70409871 -2190.23203645 872.52793774 -1369.62922982 682.69005302 2.00622409 44.999991765846 44.999991765846 89.999983531691 -45.134602050453 -4.025698646450 -49.160300696903 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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-20.1517 -19.8934 -19.4614 -17.6397 -17.2321 -16.8856 -16.6425 -16.5217 -16.1810 -15.7438 -15.6622 -15.1469 -14.7452 -14.6588 -14.5124 -14.3490 -14.1824 -13.9830 -13.8166 -13.4110 -1.6093 -0.3117 -0.1217 0.1451 0.6814 0.8151 1.7174 2.1157 2.9469 3.0620 3.5595 3.8600 4.4425 4.5062 4.7528 4.7876 5.5638 6.1892 7.1994 17.0380 17.1337 18.2541 18.6137 19.2396 19.5417 19.7587 20.0064 20.2502 20.4094 20.8702 21.0247 21.6000 21.9604 22.2126 22.5231 22.6105 22.9723 23.3199 23.4865 23.9574 24.3595 24.8288 25.2461 25.4572 25.7153 26.1729 26.3082 26.5740 27.2432 27.5859 27.9747 28.1032 28.4319 28.8456 29.2187 29.4394 29.6042 30.0028 31.8636 32.1340 32.4755 33.3296 33.8375 34.8394 34.9622 41.5638 43.2312 43.3097 43.3971 43.8590 43.9432 43.9635 43.9868 44.1325 44.2313 44.2576 44.3197 44.3976 44.4655 44.5271 44.6499 44.7184 44.8684 45.0402 45.1741 45.3379 45.7688 46.4943 46.5534 46.8294 47.0102 47.7990 48.4320 49.1355 49.4343 49.8049 49.8332 50.2773 50.5289 50.8161 62.7049 63.2091 63.7304 64.0865 64.4534 65.1623 65.4803 66.1868 67.2746 67.4832 68.7517 69.0742 69.7297 69.9238 70.3260 70.4496 71.9102 74.5201 76.6786 681.5945 685.4724 686.2697 687.3146 688.4611 690.1163 690.4625 691.8140 694.1481 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 -0.877473 0.470215 0.457055 0.508878 0.450791 0.464464 -0.869572 0.461759 -0.883053 0.486311 0.456919 0.499285 -0.867663 0.444048 -0.882578 0.486240 -0.871420 0.454172 -0.882205 0.461277 0.474512 -0.866467 0.456724 0.462164 -0.873181 0.451774 0.465204 0.461819 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 8.8775 0.5298 0.5429 0.4911 0.5492 0.5355 8.8696 0.5382 8.8831 0.5137 0.5431 0.5007 8.8677 0.5560 8.8826 0.5138 8.8714 0.5458 8.8822 0.5387 0.5255 8.8665 0.5433 0.5378 8.8732 0.5482 0.5348 0.5382 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 -0.8775 0.4702 0.4571 0.5089 0.4508 0.4645 -0.8696 0.4618 -0.8831 0.4863 0.4569 0.4993 -0.8677 0.4440 -0.8826 0.4862 -0.8714 0.4542 -0.8822 0.4613 0.4745 -0.8665 0.4567 0.4622 -0.8732 0.4518 0.4652 0.4618 1.6981 0.7981 0.7758 0.7591 0.8095 0.8019 1.6965 0.8014 1.6987 0.7882 0.7760 0.7753 1.6840 0.8091 1.6824 0.7876 1.6974 0.7777 1.7038 0.7720 0.7962 1.7078 0.7755 0.8010 1.6972 0.8025 0.8043 0.7726 1.6981 0.7981 0.7758 0.7591 0.8095 0.8019 1.6965 0.8014 1.6987 0.7882 0.7760 0.7753 1.6840 0.8091 1.6824 0.7876 1.6974 0.7777 1.7038 0.7720 0.7962 1.7078 0.7755 0.8010 1.6972 0.8025 0.8043 0.7726 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 0.6555 0.7739 0.1272 0.1105 0.1395 0.4737 0.2811 0.7192 0.6712 0.6890 0.7741 0.1086 0.6341 0.5296 0.1506 0.2437 0.7405 0.1871 0.5970 0.7671 0.7762 0.1513 0.7696 0.6411 0.7735 0.6864 0.1278 0.7343 0.6745 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010948645 -686.869474831216 -2.94903 0.75546 -2.19357 -1.43067 0.60065 -0.83002 0.46842 0.14202 0.61044 2.42349 6.16003 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:-2.3606,-1.2634,-.6508;-2.59,-.3741,-.3031;-3.1853,-1.7132,-.854;2.2243,1.1204,.5384;1.2519,-1.443,-1.4616;-1.1969,-1.9122,.5805;-2.4768,1.2206,.4375;-1.9069,1.1227,1.2212;1.3918,1.7768,.7228;.8071,1.3691,1.4095;-3.2411,1.7373,.7059;.8101,1.8978,-.1284;1.8332,-1.7623,-.756;1.2419,-2.0953,-.07;3.1664,.162,.3414;2.7711,-.6255,-.1329;-.4599,-1.9764,1.2206;-.6057,-2.7734,1.7373;-.4265,.5183,2.2469;-.4045,.5828,3.2061;-.3836,-.4389,2.0132;-.2726,-.568,-2.3885;-.3568,-.6962,-3.3372;-1.0808,-.9231,-1.9769;-.1296,1.9531,-1.259;-1.03,2.057,-.9239;-.1359,1.1297,-1.7867;4.0042,.3977,-.065; 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 630.6526706082 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 2.334e-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 0.147 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 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:-2.3606,-1.2634,-.6508;-2.59,-.3741,-.3031;-3.1853,-1.7132,-.854;2.2243,1.1204,.5384;1.2519,-1.443,-1.4616;-1.1969,-1.9122,.5805;-2.4768,1.2206,.4375;-1.9069,1.1227,1.2212;1.3918,1.7768,.7228;.8071,1.3691,1.4095;-3.2411,1.7373,.7059;.8101,1.8978,-.1284;1.8332,-1.7623,-.756;1.2419,-2.0953,-.07;3.1664,.162,.3414;2.7711,-.6255,-.1329;-.4599,-1.9764,1.2206;-.6057,-2.7734,1.7373;-.4265,.5183,2.2469;-.4045,.5828,3.2061;-.3836,-.4389,2.0132;-.2726,-.568,-2.3885;-.3568,-.6962,-3.3372;-1.0808,-.9231,-1.9769;-.1296,1.9531,-1.259;-1.03,2.057,-.9239;-.1359,1.1297,-1.7867;4.0042,.3977,-.065; -686.93909801 630.65267061 -1317.59176862 -2190.00515241 872.41338379 -1369.62786248 682.68876446 2.00622587 44.999993753382 44.999993753382 89.999987506765 -45.134484147471 -4.025649302723 -49.160133450194 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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64.4491 65.1836 65.4854 66.1822 67.2714 67.4926 68.7705 69.0821 69.7546 69.9237 70.2911 70.4880 71.9474 74.5025 76.6667 681.6011 685.4820 686.2643 687.3048 688.4897 690.1129 690.4778 691.8325 694.1438 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 -0.877798 0.470616 0.457097 0.508733 0.450848 0.464666 -0.869974 0.461673 -0.882812 0.486330 0.456889 0.499264 -0.867385 0.443915 -0.882474 0.486025 -0.871448 0.454282 -0.882472 0.461190 0.474720 -0.866846 0.456744 0.462246 -0.872083 0.451295 0.465113 0.461648 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 8.8778 0.5294 0.5429 0.4913 0.5492 0.5353 8.8700 0.5383 8.8828 0.5137 0.5431 0.5007 8.8674 0.5561 8.8825 0.5140 8.8714 0.5457 8.8825 0.5388 0.5253 8.8668 0.5433 0.5378 8.8721 0.5487 0.5349 0.5384 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 -0.8778 0.4706 0.4571 0.5087 0.4508 0.4647 -0.8700 0.4617 -0.8828 0.4863 0.4569 0.4993 -0.8674 0.4439 -0.8825 0.4860 -0.8714 0.4543 -0.8825 0.4612 0.4747 -0.8668 0.4567 0.4622 -0.8721 0.4513 0.4651 0.4616 1.6981 0.7978 0.7758 0.7593 0.8094 0.8017 1.6951 0.8015 1.6992 0.7882 0.7760 0.7752 1.6845 0.8092 1.6825 0.7877 1.6974 0.7776 1.7034 0.7721 0.7960 1.7074 0.7755 0.8011 1.6981 0.8025 0.8044 0.7728 1.6981 0.7978 0.7758 0.7593 0.8094 0.8017 1.6951 0.8015 1.6992 0.7882 0.7760 0.7752 1.6845 0.8092 1.6825 0.7877 1.6974 0.7776 1.7034 0.7721 0.7960 1.7074 0.7755 0.8011 1.6981 0.8025 0.8044 0.7728 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 0.6546 0.7738 0.1270 0.1115 0.1400 0.4737 0.2813 0.7189 0.6711 0.6892 0.7741 0.1085 0.6340 0.5301 0.1507 0.2431 0.7407 0.1877 0.5965 0.7673 0.7761 0.1516 0.7697 0.6406 0.7734 0.6855 0.1278 0.7362 0.6746 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010944258 -686.869500739417 -2.95104 0.75616 -2.19489 -1.41319 0.59916 -0.81404 0.45700 0.14302 0.60002 2.41665 6.14264 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:-2.3512,-1.2549,-.6552;-2.5846,-.3721,-.2926;-3.1718,-1.709,-.8635;2.2226,1.1237,.5414;1.2414,-1.4357,-1.462;-1.1967,-1.9123,.587;-2.486,1.2124,.4466;-1.9166,1.112,1.2293;1.3917,1.7815,.7265;.8044,1.37,1.4093;-3.2526,1.7252,.7145;.8144,1.9021,-.1278;1.829,-1.7566,-.7618;1.2364,-2.0948,-.0787;3.161,.1601,.3426;2.76,-.6275,-.1302;-.4609,-1.9758,1.2276;-.5997,-2.7756,1.7438;-.4253,.5141,2.2489;-.403,.5834,3.2078;-.3835,-.4435,2.0164;-.2771,-.5704,-2.39;-.3577,-.7081,-3.3378;-1.0835,-.924,-1.973;-.1118,1.9582,-1.2706;-1.0159,2.0755,-.9525;-.1236,1.1312,-1.7914;3.9994,.3909,-.0675; 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 630.5193957462 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 2.337e-02 Time for diagonalization 0.046 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.549 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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65.2440 65.4964 66.1618 67.2872 67.5263 68.7962 69.0630 69.8292 69.9650 70.2565 70.5412 72.0611 74.4777 76.6558 681.6106 685.5003 686.2716 687.2647 688.5759 690.1209 690.5126 691.8676 694.1405 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 -0.878730 0.471213 0.456970 0.508522 0.450940 0.464496 -0.870177 0.461293 -0.882081 0.486391 0.456613 0.499289 -0.866956 0.443267 -0.883189 0.486053 -0.871358 0.454715 -0.882911 0.461000 0.475053 -0.868288 0.456719 0.463178 -0.869820 0.450779 0.465542 0.461476 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 8.8787 0.5288 0.5430 0.4915 0.5491 0.5355 8.8702 0.5387 8.8821 0.5136 0.5434 0.5007 8.8670 0.5567 8.8832 0.5139 8.8714 0.5453 8.8829 0.5390 0.5249 8.8683 0.5433 0.5368 8.8698 0.5492 0.5345 0.5385 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 -0.8787 0.4712 0.4570 0.5085 0.4509 0.4645 -0.8702 0.4613 -0.8821 0.4864 0.4566 0.4993 -0.8670 0.4433 -0.8832 0.4861 -0.8714 0.4547 -0.8829 0.4610 0.4751 -0.8683 0.4567 0.4632 -0.8698 0.4508 0.4655 0.4615 1.6974 0.7976 0.7758 0.7595 0.8098 0.8018 1.6929 0.8019 1.7006 0.7883 0.7763 0.7751 1.6853 0.8095 1.6816 0.7875 1.6972 0.7774 1.7026 0.7723 0.7956 1.7061 0.7756 0.8006 1.7002 0.8013 0.8040 0.7729 1.6974 0.7976 0.7758 0.7595 0.8098 0.8018 1.6929 0.8019 1.7006 0.7883 0.7763 0.7751 1.6853 0.8095 1.6816 0.7875 1.6972 0.7774 1.7026 0.7723 0.7956 1.7061 0.7756 0.8006 1.7002 0.8013 0.8040 0.7729 -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 0.6515 0.7738 0.1268 0.1138 0.1429 0.4742 0.2812 0.7174 0.6714 0.6900 0.7744 0.1082 0.6337 0.5313 0.1511 0.2417 0.7417 0.1887 0.5952 0.7674 0.7757 0.1522 0.7698 0.6396 0.7734 0.6825 0.1274 0.7408 0.6747 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010936179 -686.869524327584 -2.96080 0.75642 -2.20439 -1.43383 0.60790 -0.82593 0.45753 0.14102 0.59855 2.42894 6.17387 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:-2.3501,-1.2552,-.6539;-2.5827,-.369,-.2982;-3.1712,-1.7076,-.8641;2.2219,1.1234,.5435;1.2384,-1.435,-1.4627;-1.1953,-1.9138,.5874;-2.4863,1.2101,.4468;-1.9146,1.1136,1.2286;1.3909,1.7814,.7277;.803,1.3699,1.4098;-3.2557,1.7181,.7165;.8153,1.9019,-.1274;1.8266,-1.7557,-.7627;1.2357,-2.094,-.0783;3.1589,.1592,.3426;2.7576,-.6268,-.1325;-.4596,-1.9768,1.2284;-.5995,-2.775,1.7455;-.4255,.5139,2.2494;-.4015,.5828,3.2082;-.3812,-.4437,2.0165;-.2766,-.5706,-2.3884;-.3589,-.71,-3.3357;-1.0833,-.922,-1.9692;-.1088,1.9584,-1.2725;-1.0132,2.0812,-.9575;-.1229,1.1316,-1.794;3.9972,.3901,-.0667; 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 630.6250567248 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 2.336e-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 0.014 sec Total time needed 0.035 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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0.6900 0.7745 0.1081 0.6334 0.5317 0.1514 0.2412 0.7415 0.1890 0.5950 0.7675 0.7757 0.1521 0.7697 0.6396 0.7733 0.6819 0.1275 0.7415 0.6744 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010939369 -686.869544422591 -2.96163 0.75554 -2.20609 -1.42359 0.60661 -0.81699 0.45032 0.14321 0.59353 2.42623 6.16699 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:-2.3479,-1.2558,-.6542;-2.5787,-.3686,-.2978;-3.1707,-1.7053,-.8651;2.2199,1.1219,.5445;1.2336,-1.4329,-1.4636;-1.1944,-1.9145,.5894;-2.4845,1.208,.444;-1.9108,1.1141,1.225;1.3894,1.7805,.7289;.8007,1.3694,1.4106;-3.2593,1.7058,.7184;.816,1.9027,-.1264;1.822,-1.7549,-.7637;1.2344,-2.0936,-.077;3.1553,.1572,.343;2.7538,-.6254,-.1369;-.4561,-1.9785,1.2276;-.5983,-2.774,1.7468;-.4243,.5144,2.2496;-.3991,.582,3.2084;-.3818,-.4436,2.0167;-.2752,-.5701,-2.385;-.3606,-.7122,-3.3315;-1.0828,-.9176,-1.963;-.1047,1.9594,-1.2759;-1.0092,2.0915,-.9649;-.1217,1.1318,-1.7969;3.9936,.3888,-.0639; 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 630.8960556296 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 2.334e-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 0.019 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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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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0.6902 0.7747 0.1079 0.6328 0.5324 0.1518 0.2407 0.7409 0.1895 0.5946 0.7675 0.7757 0.1523 0.7696 0.6397 0.7732 0.6808 0.1279 0.7425 0.6738 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010948536 -686.869560920810 -2.97263 0.75490 -2.21773 -1.41183 0.60469 -0.80714 0.45802 0.14510 0.60312 2.43589 6.19155 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:-2.3426,-1.2552,-.6532;-2.5716,-.3664,-.2973;-3.1666,-1.7007,-.8685;2.217,1.1203,.5471;1.2245,-1.4268,-1.4646;-1.1894,-1.9195,.5885;-2.4858,1.2022,.4429;-1.9082,1.1138,1.2219;1.387,1.7802,.731;.7961,1.3686,1.4109;-3.2668,1.6872,.7234;.8183,1.9039,-.1259;1.8155,-1.7518,-.7681;1.2332,-2.0956,-.0794;3.1498,.155,.3438;2.7474,-.6279,-.1353;-.4557,-1.9793,1.2324;-.5978,-2.7756,1.7503;-.4241,.5149,2.2502;-.396,.5821,3.209;-.3765,-.443,2.0176;-.2764,-.5674,-2.3807;-.3645,-.7171,-3.3258;-1.0813,-.9158,-1.9533;-.0959,1.9636,-1.2835;-1.001,2.1118,-.9825;-.118,1.1333,-1.8006;3.9882,.3856,-.0632; 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 631.1455695444 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 2.330e-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 0.018 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:-2.3426,-1.2552,-.6532;-2.5716,-.3664,-.2973;-3.1666,-1.7007,-.8685;2.217,1.1203,.5471;1.2245,-1.4268,-1.4646;-1.1894,-1.9195,.5885;-2.4858,1.2022,.4429;-1.9082,1.1138,1.2219;1.387,1.7802,.731;.7961,1.3686,1.4109;-3.2668,1.6872,.7234;.8183,1.9039,-.1259;1.8155,-1.7518,-.7681;1.2332,-2.0956,-.0794;3.1498,.155,.3438;2.7474,-.6279,-.1353;-.4557,-1.9793,1.2324;-.5978,-2.7756,1.7503;-.4241,.5149,2.2502;-.396,.5821,3.209;-.3765,-.443,2.0176;-.2764,-.5674,-2.3807;-.3645,-.7171,-3.3258;-1.0813,-.9158,-1.9533;-.0959,1.9636,-1.2835;-1.001,2.1118,-.9825;-.118,1.1333,-1.8006;3.9882,.3856,-.0632; -686.93905358 631.14556954 -1318.08462313 -2190.99320497 872.90858184 -1369.62896690 682.68991331 2.00622411 45.000006555264 45.000006555264 90.000013110528 -45.135023542722 -4.026008613868 -49.161032156591 0 1 2 3 4 5 6 7 8 9 10 11 12 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-20.1306 -19.9321 -19.4548 -17.6362 -17.2465 -16.8831 -16.6508 -16.4857 -16.1553 -15.7559 -15.6815 -15.1450 -14.7412 -14.6522 -14.4854 -14.3434 -14.1781 -13.9655 -13.8588 -13.4101 -1.6015 -0.2948 -0.1249 0.1477 0.6909 0.8236 1.5880 2.1323 2.9128 3.1003 3.5728 3.8621 4.4847 4.6005 4.7224 4.8561 5.6194 6.2167 7.1921 17.0478 17.1430 18.2040 18.5843 19.2415 19.5142 19.7592 19.9974 20.2447 20.3852 20.8494 21.0155 21.5265 21.9525 22.1325 22.5147 22.5644 22.9344 23.2363 23.4199 23.8779 24.4045 24.8082 25.3155 25.4769 25.7282 26.1710 26.4525 26.5811 27.2918 27.5919 28.0346 28.1371 28.5004 28.8701 29.2317 29.4957 29.6299 29.9362 31.8689 31.9459 32.3384 33.3758 33.8711 34.9183 35.0433 41.5936 43.2388 43.2967 43.3804 43.8820 43.9538 43.9737 43.9864 44.1445 44.2405 44.2758 44.3423 44.4040 44.4737 44.5243 44.6495 44.7188 44.8701 45.0216 45.1223 45.3391 45.7239 46.4671 46.4966 46.8049 46.8452 47.7952 48.4025 49.0901 49.3950 49.7235 49.8012 50.2568 50.5103 50.8692 62.8752 63.3083 63.8379 64.1201 64.5284 65.2744 65.5737 66.2286 67.3926 67.5307 68.8320 69.0710 69.8847 70.0342 70.2610 70.5885 72.1165 74.4995 76.7174 681.6292 685.5404 686.3005 687.2369 688.6777 690.1510 690.5822 691.8967 694.1540 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 -0.879651 0.471500 0.456872 0.508665 0.451963 0.464743 -0.869861 0.461401 -0.882541 0.486766 0.455918 0.499234 -0.868836 0.443508 -0.883474 0.486105 -0.871247 0.454707 -0.882745 0.461372 0.475207 -0.869243 0.456944 0.463622 -0.869294 0.450624 0.466282 0.461459 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 8.8797 0.5285 0.5431 0.4913 0.5480 0.5353 8.8699 0.5386 8.8825 0.5132 0.5441 0.5008 8.8688 0.5565 8.8835 0.5139 8.8712 0.5453 8.8827 0.5386 0.5248 8.8692 0.5431 0.5364 8.8693 0.5494 0.5337 0.5385 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 -0.8797 0.4715 0.4569 0.5087 0.4520 0.4647 -0.8699 0.4614 -0.8825 0.4868 0.4559 0.4992 -0.8688 0.4435 -0.8835 0.4861 -0.8712 0.4547 -0.8827 0.4614 0.4752 -0.8692 0.4569 0.4636 -0.8693 0.4506 0.4663 0.4615 1.6971 0.7976 0.7760 0.7592 0.8095 0.8014 1.6920 0.8017 1.7000 0.7881 0.7768 0.7755 1.6835 0.8094 1.6811 0.7875 1.6976 0.7773 1.7034 0.7720 0.7955 1.7066 0.7754 0.8008 1.7000 0.7997 0.8033 0.7729 1.6971 0.7976 0.7760 0.7592 0.8095 0.8014 1.6920 0.8017 1.7000 0.7881 0.7768 0.7755 1.6835 0.8094 1.6811 0.7875 1.6976 0.7773 1.7034 0.7720 0.7955 1.7066 0.7754 0.8008 1.7000 0.7997 0.8033 0.7729 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 0.6477 0.7739 0.1259 0.1176 0.1467 0.4734 0.2818 0.7141 0.6719 0.6905 0.7750 0.1075 0.6317 0.5336 0.1528 0.2397 0.7412 0.1900 0.5940 0.7674 0.7757 0.1520 0.7695 0.6396 0.7731 0.6787 0.1281 0.7449 0.6730 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010955889 -686.869570040719 -2.96717 0.75310 -2.21407 -1.41729 0.60789 -0.80940 0.45646 0.14760 0.60405 2.43354 6.18556 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:-2.3384,-1.254,-.6533;-2.5676,-.3659,-.2954;-3.1619,-1.699,-.871;2.2164,1.1193,.548;1.2197,-1.425,-1.464;-1.1908,-1.919,.5939;-2.4877,1.1989,.4443;-1.9111,1.1093,1.2233;1.3866,1.7804,.7316;.7941,1.3682,1.4103;-3.2708,1.679,.7262;.8201,1.9054,-.1261;1.8132,-1.751,-.7701;1.2326,-2.0976,-.0815;3.1475,.1534,.3445;2.7439,-.6282,-.1364;-.4542,-1.9807,1.2339;-.596,-2.7767,1.7533;-.4228,.5141,2.2496;-.3954,.5832,3.2084;-.378,-.4442,2.0186;-.2777,-.566,-2.3791;-.3656,-.7184,-3.3238;-1.0818,-.9151,-1.9504;-.0903,1.9671,-1.2886;-.9959,2.124,-.9946;-.1162,1.1351,-1.8025;3.9868,.3837,-.062; 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 631.1847963502 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 2.331e-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 0.020 sec Total time needed 0.027 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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0.6909 0.7752 0.1074 0.6313 0.5344 0.1530 0.2389 0.7413 0.1904 0.5936 0.7675 0.7758 0.1523 0.7694 0.6395 0.7732 0.6777 0.1282 0.7466 0.6728 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010954788 -686.869580226751 -2.97888 0.75599 -2.22289 -1.41672 0.60884 -0.80789 0.46147 0.14787 0.60933 2.44237 6.20802 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:-2.3362,-1.2541,-.6535;-2.5665,-.3684,-.2897;-3.159,-1.6999,-.8716;2.2156,1.1173,.5457;1.2187,-1.424,-1.463;-1.1896,-1.9204,.5951;-2.4911,1.1964,.445;-1.9118,1.109,1.2223;1.3864,1.7795,.7313;.7927,1.3661,1.4084;-3.2748,1.6738,.7287;.8205,1.9086,-.1258;1.8133,-1.752,-.7709;1.2326,-2.1002,-.0833;3.1465,.1518,.3454;2.7429,-.6291,-.137;-.4547,-1.982,1.237;-.5974,-2.7782,1.7562;-.4229,.5137,2.249;-.3951,.5846,3.2076;-.3773,-.4448,2.0193;-.278,-.5645,-2.3779;-.3661,-.7167,-3.3226;-1.0827,-.9124,-1.949;-.0863,1.9713,-1.2928;-.9917,2.1348,-1.004;-.1155,1.1373,-1.803;3.9863,.3825,-.0601; 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 631.0635819779 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 2.330e-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 0.057 sec Total time needed 0.065 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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64.5800 65.2895 65.6039 66.2108 67.4474 67.5755 68.8567 69.0742 69.9161 70.0725 70.2786 70.5994 72.1383 74.4793 76.7208 681.6371 685.5554 686.3018 687.2246 688.7339 690.1710 690.6162 691.9050 694.1640 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 -0.880082 0.471647 0.456787 0.508550 0.452002 0.464489 -0.869823 0.461033 -0.882751 0.486984 0.455625 0.499200 -0.868668 0.443477 -0.883271 0.486179 -0.871094 0.454712 -0.882743 0.461417 0.475228 -0.869746 0.456830 0.464105 -0.868308 0.450347 0.466343 0.461532 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 8.8801 0.5284 0.5432 0.4914 0.5480 0.5355 8.8698 0.5390 8.8828 0.5130 0.5444 0.5008 8.8687 0.5565 8.8833 0.5138 8.8711 0.5453 8.8827 0.5386 0.5248 8.8697 0.5432 0.5359 8.8683 0.5497 0.5337 0.5385 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7753 0.1072 0.6309 0.5352 0.1534 0.2383 0.7417 0.1905 0.5933 0.7674 0.7757 0.1523 0.7694 0.6393 0.7732 0.6771 0.1284 0.7480 0.6727 0 1 0 2 0 5 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010949221 -686.869583132634 -2.98040 0.75996 -2.22044 -1.41195 0.60816 -0.80378 0.46209 0.14807 0.61016 2.43900 6.19943 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:-2.3362,-1.2541,-.6535;-2.5665,-.3684,-.2897;-3.159,-1.6999,-.8716;2.2156,1.1173,.5457;1.2187,-1.424,-1.463;-1.1896,-1.9204,.5951;-2.4911,1.1964,.445;-1.9118,1.109,1.2223;1.3864,1.7795,.7313;.7927,1.3661,1.4084;-3.2748,1.6738,.7287;.8205,1.9086,-.1258;1.8133,-1.752,-.7709;1.2326,-2.1002,-.0833;3.1465,.1518,.3454;2.7429,-.6291,-.137;-.4547,-1.982,1.237;-.5974,-2.7782,1.7562;-.4229,.5137,2.249;-.3951,.5846,3.2076;-.3773,-.4448,2.0193;-.278,-.5645,-2.3779;-.3661,-.7167,-3.3226;-1.0827,-.9124,-1.949;-.0863,1.9713,-1.2928;-.9917,2.1348,-1.004;-.1155,1.1373,-1.803;3.9863,.3825,-.0601; 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 631.0635819779 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 2.330e-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 0.054 sec Total time needed 0.061 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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