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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5053,.0444,-1.2935;.5562,1.2646,-.4574;-.8291,.0201,-2.1953;-1.6286,1.1874,-.4731;.9392,-.7219,-1.3291;1.5318,-1.2114,.7724;-1.5293,-1.2728,.6904;-1.1641,-.9055,-.1714;1.0947,1.698,.2365;1.1685,.9922,.8951;-1.9756,-.4957,1.0401;.1886,-1.1355,1.4641;1.884,-1.0488,-1.2343;2.3537,-.2259,-1.0753;-2.0569,1.796,.1707;-1.2808,2.1619,.6051;1.1394,-.9912,1.6305; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9124624042 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 3.259e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.381 sec Total time needed 0.386 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5053,.0444,-1.2935;.5562,1.2646,-.4574;-.8291,.0201,-2.1953;-1.6286,1.1874,-.4731;.9392,-.7219,-1.3291;1.5318,-1.2114,.7724;-1.5293,-1.2728,.6904;-1.1641,-.9055,-.1714;1.0947,1.698,.2365;1.1685,.9922,.8951;-1.9756,-.4957,1.0401;.1886,-1.1355,1.4641;1.884,-1.0488,-1.2343;2.3537,-.2259,-1.0753;-2.0569,1.796,.1707;-1.2808,2.1619,.6051;1.1394,-.9912,1.6305; -457.11905272 294.91246240 -752.03151513 -1228.59856665 476.56705152 -911.58831400 454.46926127 2.00583052 30.000088086946 30.000088086946 60.000176173893 -30.008473231220 -2.677466840784 -32.685940072005 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3309 -525.2466 -525.2382 -525.1950 -525.1650 -524.2229 -25.5740 -25.2913 -25.1949 -25.0795 -24.9450 -23.0168 -11.1514 -11.0135 -10.9668 -10.8826 -10.7531 -8.7574 -7.9874 -7.7686 -7.5530 -7.3034 -6.8230 -5.3541 -5.2018 -5.1823 -5.1066 -5.0392 -4.1455 -4.0534 7.1589 8.6416 8.9720 9.5906 10.2266 11.3270 12.2490 12.7757 13.1814 13.6193 14.3596 26.5002 27.2624 27.6987 28.0708 28.9478 29.2041 30.1039 30.6192 30.6502 30.7875 31.2478 31.4116 31.5995 32.1012 32.8509 33.0358 34.3630 35.5523 35.7412 36.7593 37.4806 38.0290 38.4602 38.7888 39.8911 40.9138 42.0652 43.1732 43.9898 50.9588 52.0089 52.4380 52.8209 53.0191 53.3957 53.6111 53.6386 53.7038 53.8027 54.0042 54.2527 54.3648 54.4765 54.5849 54.7435 54.9315 55.0422 55.7123 56.1573 57.7175 59.1417 59.6606 60.2154 62.0750 71.9259 72.3399 72.6694 73.1319 73.5989 76.0771 78.1200 78.4550 79.1108 80.5875 80.8280 690.7515 694.8161 696.6267 697.6988 698.5062 701.6292 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934969 0.419214 0.358265 0.418241 0.432141 0.410876 -0.904214 0.437393 -0.925593 0.404273 0.396870 0.423985 -0.899488 0.388413 -0.909949 0.397293 -0.912752 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5808 0.6417 0.5818 0.5679 0.5891 8.9042 0.5626 8.9256 0.5957 0.6031 0.5760 8.8995 0.6116 8.9099 0.6027 8.9128 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 -0.9350 0.4192 0.3583 0.4182 0.4321 0.4109 -0.9042 0.4374 -0.9256 0.4043 0.3969 0.4240 -0.8995 0.3884 -0.9099 0.3973 -0.9128 1.6359 0.8610 0.8454 0.8630 0.8503 0.8520 1.6075 0.8431 1.5635 0.8568 0.8405 0.8486 1.5948 0.8393 1.5634 0.8415 1.5943 1.6359 0.8610 0.8454 0.8630 0.8503 0.8520 1.6075 0.8431 1.5635 0.8568 0.8405 0.8486 1.5948 0.8393 1.5634 0.8415 1.5943 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 0.1479 0.8303 0.1690 0.2161 0.2132 0.6946 0.6820 0.6263 0.1138 0.7405 0.6227 0.7975 0.1430 0.7562 0.1036 0.7094 0.8141 0.8009 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 9 16 11 16 12 13 14 15 -0.006352079 -457.074660648102 -0.15882 0.14985 -0.00898 0.43423 -0.18088 0.25335 -1.08539 0.56387 -0.52153 0.57988 1.47393 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5015,.0447,-1.2944;.5527,1.2689,-.4558;-.8242,.0212,-2.1961;-1.6245,1.1933,-.4786;.9369,-.733,-1.3097;1.5324,-1.2175,.7698;-1.5202,-1.269,.6922;-1.1861,-.8991,-.1808;1.1007,1.6963,.2346;1.1658,.9926,.8958;-1.9817,-.5013,1.0436;.1934,-1.1496,1.4693;1.8888,-1.0473,-1.2422;2.3503,-.2221,-1.0741;-2.0564,1.7858,.1779;-1.2819,2.1684,.6002;1.1418,-.9766,1.624; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.1094989815 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 3.270e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5015,.0447,-1.2944;.5527,1.2689,-.4558;-.8242,.0212,-2.1961;-1.6245,1.1933,-.4786;.9369,-.733,-1.3097;1.5324,-1.2175,.7698;-1.5202,-1.269,.6922;-1.1861,-.8991,-.1808;1.1007,1.6963,.2346;1.1658,.9926,.8958;-1.9817,-.5013,1.0436;.1934,-1.1496,1.4693;1.8888,-1.0473,-1.2422;2.3503,-.2221,-1.0741;-2.0564,1.7858,.1779;-1.2819,2.1684,.6002;1.1418,-.9766,1.624; -457.11904971 295.10949898 -752.22854869 -1229.03495253 476.80640385 -911.58673932 454.46768961 2.00583399 30.000095492913 30.000095492913 60.000190985827 -30.008588431762 -2.677590127370 -32.686178559132 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.2846 -525.2438 -525.2428 -525.1812 -525.1176 -524.2022 -25.5527 -25.2847 -25.1690 -25.0435 -24.9279 -22.9983 -11.1147 -11.0047 -10.9587 -10.8523 -10.7310 -8.7298 -7.9689 -7.7709 -7.5458 -7.2755 -6.7989 -5.3350 -5.2126 -5.1664 -5.0686 -5.0046 -4.1283 -4.0288 7.1959 8.6852 8.9941 9.5722 10.2789 11.3327 12.2461 12.7761 13.2146 13.6133 14.3625 26.5345 27.2649 27.6897 28.0929 28.8615 29.2457 30.1151 30.6295 30.6628 30.7943 31.2634 31.4101 31.6333 32.1028 32.9070 33.0676 34.4187 35.5635 35.7901 36.7990 37.5345 38.0229 38.4421 38.8855 39.8015 40.9277 42.0880 43.1248 43.7848 50.9701 52.0225 52.4647 52.8357 53.0373 53.4150 53.6210 53.6741 53.7258 53.8177 53.9966 54.2795 54.3335 54.4826 54.6131 54.7551 54.9519 55.0868 55.7662 56.1898 57.7881 59.1208 59.6613 60.2188 62.0719 71.8948 72.2913 72.7060 73.1662 73.6313 76.0990 78.1152 78.4052 79.1171 80.4582 80.8800 690.7844 694.7731 696.6599 697.6216 698.5166 701.6093 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934481 0.418989 0.357629 0.417760 0.432720 0.410311 -0.904772 0.436876 -0.927187 0.405925 0.397536 0.425420 -0.901186 0.388842 -0.909580 0.397436 -0.912238 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9345 0.5810 0.6424 0.5822 0.5673 0.5897 8.9048 0.5631 8.9272 0.5941 0.6025 0.5746 8.9012 0.6112 8.9096 0.6026 8.9122 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 -0.9345 0.4190 0.3576 0.4178 0.4327 0.4103 -0.9048 0.4369 -0.9272 0.4059 0.3975 0.4254 -0.9012 0.3888 -0.9096 0.3974 -0.9122 1.6362 0.8611 0.8457 0.8634 0.8499 0.8522 1.6067 0.8434 1.5625 0.8557 0.8398 0.8469 1.5932 0.8396 1.5637 0.8412 1.5959 1.6362 0.8611 0.8457 0.8634 0.8499 0.8522 1.6067 0.8434 1.5625 0.8557 0.8398 0.8469 1.5932 0.8396 1.5637 0.8412 1.5959 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 0.1476 0.8308 0.1694 0.2151 0.2138 0.6950 0.6822 0.6264 0.1132 0.7414 0.6232 0.7973 0.1420 0.7543 0.1045 0.7089 0.8133 0.8011 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 9 16 11 16 12 13 14 15 -0.006351232 -457.074519146285 -0.22226 0.15878 -0.06348 0.41409 -0.17660 0.23750 -1.06563 0.57194 -0.49369 0.55151 1.40182 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5034,.045,-1.2939;.5554,1.2673,-.4575;-.8266,.0209,-2.1954;-1.627,1.1892,-.4747;.9381,-.7269,-1.3192;1.5318,-1.2141,.7703;-1.5247,-1.2714,.6911;-1.1759,-.9026,-.1762;1.0977,1.6979,.2352;1.1672,.9931,.8949;-1.9783,-.4993,1.0423;.1912,-1.1425,1.4667;1.8861,-1.048,-1.2374;2.352,-.2245,-1.0739;-2.0566,1.7923,.1731;-1.2816,2.1653,.6024;1.141,-.9858,1.6276; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9881148029 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 3.262e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.015 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5034,.045,-1.2939;.5554,1.2673,-.4575;-.8266,.0209,-2.1954;-1.627,1.1892,-.4747;.9381,-.7269,-1.3192;1.5318,-1.2141,.7703;-1.5247,-1.2714,.6911;-1.1759,-.9026,-.1762;1.0977,1.6979,.2352;1.1672,.9931,.8949;-1.9783,-.4993,1.0423;.1912,-1.1425,1.4667;1.8861,-1.048,-1.2374;2.352,-.2245,-1.0739;-2.0566,1.7923,.1731;-1.2816,2.1653,.6024;1.141,-.9858,1.6276; -457.11907951 294.98811480 -752.10719431 -1228.76579703 476.65860272 -911.59042799 454.47134848 2.00582596 30.000092287729 30.000092287729 60.000184575458 -30.008956889431 -2.677537897573 -32.686494787004 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3122 -525.2398 -525.2369 -525.1932 -525.1457 -524.2110 -25.5662 -25.2898 -25.1875 -25.0666 -24.9401 -23.0093 -11.1379 -11.0119 -10.9632 -10.8738 -10.7475 -8.7460 -7.9807 -7.7700 -7.5480 -7.2915 -6.8147 -5.3448 -5.2071 -5.1773 -5.0919 -5.0249 -4.1370 -4.0433 7.1755 8.6610 8.9842 9.5821 10.2496 11.3293 12.2513 12.7790 13.1948 13.6217 14.3620 26.5163 27.2649 27.6940 28.0799 28.9081 29.2228 30.1101 30.6276 30.6528 30.7910 31.2570 31.4135 31.6104 32.1014 32.8742 33.0527 34.3848 35.5574 35.7568 36.7814 37.5020 38.0229 38.4535 38.8364 39.8414 40.9209 42.0792 43.1595 43.9001 50.9633 52.0130 52.4483 52.8286 53.0256 53.4043 53.6142 53.6516 53.7124 53.8072 53.9958 54.2657 54.3530 54.4774 54.5943 54.7467 54.9429 55.0589 55.7356 56.1723 57.7471 59.1368 59.6637 60.2128 62.0810 71.9212 72.3190 72.6901 73.1493 73.6210 76.0978 78.1255 78.4440 79.1211 80.5389 80.8627 690.7668 694.8062 696.6397 697.6742 698.5099 701.6205 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934803 0.419168 0.358028 0.418016 0.432448 0.410590 -0.904330 0.437160 -0.926203 0.404927 0.397143 0.424610 -0.900300 0.388690 -0.909925 0.397372 -0.912592 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5808 0.6420 0.5820 0.5676 0.5894 8.9043 0.5628 8.9262 0.5951 0.6029 0.5754 8.9003 0.6113 8.9099 0.6026 8.9126 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 -0.9348 0.4192 0.3580 0.4180 0.4324 0.4106 -0.9043 0.4372 -0.9262 0.4049 0.3971 0.4246 -0.9003 0.3887 -0.9099 0.3974 -0.9126 1.6361 0.8610 0.8455 0.8633 0.8501 0.8522 1.6072 0.8433 1.5631 0.8564 0.8401 0.8479 1.5941 0.8394 1.5632 0.8413 1.5949 1.6361 0.8610 0.8455 0.8633 0.8501 0.8522 1.6072 0.8433 1.5631 0.8564 0.8401 0.8479 1.5941 0.8394 1.5632 0.8413 1.5949 -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 0.1477 0.8305 0.1693 0.2158 0.2134 0.6948 0.6820 0.6263 0.1137 0.7408 0.6231 0.7976 0.1424 0.7555 0.1039 0.7094 0.8137 0.8010 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 9 16 11 16 12 13 14 15 -0.006350851 -457.074651270529 -0.19083 0.15482 -0.03601 0.42384 -0.17891 0.24494 -1.07456 0.56662 -0.50795 0.56507 1.43629 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.506,.045,-1.2929;.5551,1.2671,-.4577;-.8296,.0207,-2.1944;-1.626,1.1921,-.4764;.9388,-.7207,-1.3285;1.5319,-1.2139,.7715;-1.5316,-1.2748,.6903;-1.1613,-.908,-.169;1.0978,1.6983,.2343;1.1682,.9937,.8943;-1.9756,-.4964,1.0402;.189,-1.1413,1.4634;1.883,-1.0488,-1.2314;2.3538,-.2267,-1.0736;-2.0573,1.7902,.1752;-1.2828,2.1681,.6017;1.1389,-.9889,1.6286; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9550227933 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 3.256e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.506,.045,-1.2929;.5551,1.2671,-.4577;-.8296,.0207,-2.1944;-1.626,1.1921,-.4764;.9388,-.7207,-1.3285;1.5319,-1.2139,.7715;-1.5316,-1.2748,.6903;-1.1613,-.908,-.169;1.0978,1.6983,.2343;1.1682,.9937,.8943;-1.9756,-.4964,1.0402;.189,-1.1413,1.4634;1.883,-1.0488,-1.2314;2.3538,-.2267,-1.0736;-2.0573,1.7902,.1752;-1.2828,2.1681,.6017;1.1389,-.9889,1.6286; -457.11906405 294.95502279 -752.07408684 -1228.69610449 476.62201765 -911.58820681 454.46914276 2.00583081 30.000091839102 30.000091839102 60.000183678204 -30.008616367868 -2.677497156430 -32.686113524298 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3271 -525.2413 -525.2380 -525.1764 -525.1554 -524.2157 -25.5676 -25.2911 -25.1865 -25.0717 -24.9362 -23.0122 -11.1480 -11.0111 -10.9554 -10.8741 -10.7487 -8.7495 -7.9746 -7.7649 -7.5574 -7.2989 -6.8134 -5.3535 -5.2016 -5.1739 -5.0984 -5.0262 -4.1413 -4.0446 7.1702 8.6562 8.9792 9.5859 10.2428 11.3285 12.2505 12.7764 13.1890 13.6098 14.3740 26.5156 27.2673 27.7057 28.0752 28.9474 29.2149 30.1010 30.6192 30.6497 30.7930 31.2496 31.4095 31.6183 32.1080 32.8761 33.0520 34.3676 35.5520 35.7494 36.7639 37.5072 38.0579 38.4652 38.7932 39.9117 40.8951 42.0417 43.1466 43.9635 50.9650 52.0164 52.4456 52.8257 53.0215 53.3997 53.6153 53.6412 53.7098 53.8141 54.0218 54.2583 54.3618 54.4837 54.5883 54.7459 54.9339 55.0518 55.7167 56.1626 57.7320 59.1213 59.6628 60.2296 62.0698 71.9295 72.3451 72.6751 73.1403 73.6058 76.1045 78.1033 78.4369 79.1051 80.6141 80.8202 690.7629 694.8099 696.6138 697.6780 698.5389 701.6313 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935054 0.418961 0.358116 0.418415 0.432169 0.411045 -0.904621 0.437434 -0.925954 0.404732 0.397323 0.423775 -0.899702 0.388633 -0.909625 0.397144 -0.912790 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9351 0.5810 0.6419 0.5816 0.5678 0.5890 8.9046 0.5626 8.9260 0.5953 0.6027 0.5762 8.8997 0.6114 8.9096 0.6029 8.9128 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 -0.9351 0.4190 0.3581 0.4184 0.4322 0.4110 -0.9046 0.4374 -0.9260 0.4047 0.3973 0.4238 -0.8997 0.3886 -0.9096 0.3971 -0.9128 1.6356 0.8612 0.8454 0.8628 0.8503 0.8519 1.6073 0.8431 1.5630 0.8564 0.8403 0.8487 1.5949 0.8392 1.5638 0.8414 1.5944 1.6356 0.8612 0.8454 0.8628 0.8503 0.8519 1.6073 0.8431 1.5630 0.8564 0.8403 0.8487 1.5949 0.8392 1.5638 0.8414 1.5944 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 0.1478 0.8303 0.1695 0.2162 0.2125 0.6949 0.6816 0.6263 0.1141 0.7402 0.6235 0.7970 0.1428 0.7559 0.1035 0.7097 0.8138 0.8013 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 9 16 11 16 12 13 14 15 -0.006351022 -457.074639333133 -0.15440 0.14803 -0.00637 0.44490 -0.18251 0.26239 -1.09449 0.56745 -0.52703 0.58877 1.49654 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5052,.0462,-1.2935;.5574,1.2668,-.459;-.8285,.0215,-2.1951;-1.6287,1.1852,-.471;.9383,-.7222,-1.3255;1.5312,-1.2122,.7701;-1.5296,-1.2748,.69;-1.166,-.9065,-.1713;1.0965,1.6998,.2346;1.1693,.9946,.8936;-1.976,-.4984,1.0413;.1895,-1.1381,1.4642;1.8835,-1.0487,-1.2333;2.3531,-.2265,-1.0722;-2.0571,1.7978,.1689;-1.2818,2.1642,.6038;1.1404,-.9929,1.6297; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8446892055 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 3.258e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5052,.0462,-1.2935;.5574,1.2668,-.459;-.8285,.0215,-2.1951;-1.6287,1.1852,-.471;.9383,-.7222,-1.3255;1.5312,-1.2122,.7701;-1.5296,-1.2748,.69;-1.166,-.9065,-.1713;1.0965,1.6998,.2346;1.1693,.9946,.8936;-1.976,-.4984,1.0413;.1895,-1.1381,1.4642;1.8835,-1.0487,-1.2333;2.3531,-.2265,-1.0722;-2.0571,1.7978,.1689;-1.2818,2.1642,.6038;1.1404,-.9929,1.6297; -457.11899918 294.84468921 -751.96368838 -1228.45870493 476.49501654 -911.58980524 454.47080606 2.00582698 30.000088876518 30.000088876518 60.000177753037 -30.008683141558 -2.677435393230 -32.686118534789 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3326 -525.2481 -525.2340 -525.2062 -525.1675 -524.2206 -25.5762 -25.2915 -25.1997 -25.0829 -24.9500 -23.0173 -11.1549 -11.0154 -10.9642 -10.8898 -10.7566 -8.7596 -7.9897 -7.7706 -7.5534 -7.3023 -6.8282 -5.3551 -5.2024 -5.1856 -5.1100 -5.0437 -4.1440 -4.0540 7.1560 8.6398 8.9742 9.5825 10.2230 11.3218 12.2549 12.7678 13.1810 13.6198 14.3540 26.4992 27.2632 27.6952 28.0681 28.9501 29.2056 30.1006 30.6209 30.6426 30.7896 31.2517 31.4157 31.5904 32.0957 32.8458 33.0458 34.3478 35.5480 35.7241 36.7646 37.4780 38.0215 38.4676 38.7972 39.8786 40.8995 42.0675 43.1722 43.9820 50.9548 52.0070 52.4324 52.8183 53.0179 53.3948 53.6097 53.6352 53.7027 53.7975 53.9999 54.2496 54.3632 54.4749 54.5810 54.7437 54.9293 55.0378 55.7055 56.1599 57.7092 59.1445 59.6557 60.2118 62.0945 71.9219 72.3350 72.6839 73.1249 73.6038 76.0842 78.1070 78.4550 79.1262 80.5759 80.8268 690.7468 694.8311 696.6104 697.7030 698.4990 701.6186 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935091 0.419345 0.358413 0.418298 0.432192 0.410810 -0.903832 0.437333 -0.925391 0.404139 0.396862 0.423820 -0.899558 0.388574 -0.910239 0.397186 -0.912860 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9351 0.5807 0.6416 0.5817 0.5678 0.5892 8.9038 0.5627 8.9254 0.5959 0.6031 0.5762 8.8996 0.6114 8.9102 0.6028 8.9129 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 -0.9351 0.4193 0.3584 0.4183 0.4322 0.4108 -0.9038 0.4373 -0.9254 0.4041 0.3969 0.4238 -0.8996 0.3886 -0.9102 0.3972 -0.9129 1.6360 0.8608 0.8453 0.8631 0.8503 0.8522 1.6077 0.8433 1.5635 0.8568 0.8403 0.8486 1.5951 0.8393 1.5627 0.8414 1.5939 1.6360 0.8608 0.8453 0.8631 0.8503 0.8522 1.6077 0.8433 1.5635 0.8568 0.8403 0.8486 1.5951 0.8393 1.5627 0.8414 1.5939 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 0.1479 0.8302 0.1694 0.2162 0.2128 0.6945 0.6816 0.6261 0.1144 0.7401 0.6233 0.7978 0.1425 0.7567 0.1031 0.7099 0.8138 0.8012 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 9 16 11 16 12 13 14 15 -0.006349619 -457.074656606226 -0.16343 0.15095 -0.01247 0.42977 -0.18111 0.24865 -1.07647 0.56140 -0.51507 0.57209 1.45413 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.504,.0449,-1.2927;.5568,1.2674,-.4588;-.8271,.0219,-2.1944;-1.6258,1.1903,-.4758;.9389,-.723,-1.3248;1.5314,-1.2131,.7698;-1.5257,-1.2732,.6914;-1.1767,-.9044,-.1755;1.0974,1.6992,.2344;1.1688,.9943,.8937;-1.9786,-.5008,1.0431;.1912,-1.1402,1.4665;1.8842,-1.0487,-1.2324;2.3534,-.2261,-1.0734;-2.0569,1.791,.1734;-1.2828,2.1668,.6019;1.1417,-.9906,1.629; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9659847069 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 3.265e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.504,.0449,-1.2927;.5568,1.2674,-.4588;-.8271,.0219,-2.1944;-1.6258,1.1903,-.4758;.9389,-.723,-1.3248;1.5314,-1.2131,.7698;-1.5257,-1.2732,.6914;-1.1767,-.9044,-.1755;1.0974,1.6992,.2344;1.1688,.9943,.8937;-1.9786,-.5008,1.0431;.1912,-1.1402,1.4665;1.8842,-1.0487,-1.2324;2.3534,-.2261,-1.0734;-2.0569,1.791,.1734;-1.2828,2.1668,.6019;1.1417,-.9906,1.629; -457.11905358 294.96598471 -752.08503829 -1228.72488292 476.63984463 -911.59389024 454.47483665 2.00581818 30.000091330253 30.000091330253 60.000182660505 -30.009280770976 -2.677538908974 -32.686819679950 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3183 -525.2372 -525.2267 -525.1909 -525.1528 -524.2104 -25.5639 -25.2895 -25.1861 -25.0693 -24.9360 -23.0111 -11.1394 -11.0120 -10.9528 -10.8751 -10.7483 -8.7437 -7.9796 -7.7682 -7.5428 -7.2938 -6.8150 -5.3431 -5.2044 -5.1718 -5.0956 -5.0212 -4.1373 -4.0465 7.1751 8.6580 8.9821 9.5871 10.2448 11.3369 12.2501 12.7942 13.1913 13.6295 14.3542 26.5213 27.2674 27.7042 28.0764 28.9201 29.2135 30.1088 30.6213 30.6499 30.7909 31.2608 31.4099 31.6086 32.1106 32.8705 33.0607 34.3854 35.5606 35.7534 36.7859 37.4894 38.0279 38.4580 38.8132 39.8399 40.9075 42.0681 43.1693 43.9536 50.9661 52.0113 52.4528 52.8386 53.0215 53.4000 53.6143 53.6466 53.7146 53.8116 53.9981 54.2610 54.3722 54.4815 54.5933 54.7486 54.9574 55.0609 55.7349 56.1622 57.7389 59.1290 59.6784 60.2088 62.0715 71.9313 72.3549 72.6790 73.1522 73.6129 76.1129 78.1458 78.4619 79.1173 80.5211 80.8639 690.7661 694.8190 696.6283 697.7008 698.4934 701.6252 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934565 0.419126 0.357806 0.418130 0.432372 0.410952 -0.904265 0.437277 -0.925933 0.404679 0.397202 0.424439 -0.899765 0.388572 -0.910055 0.397363 -0.913332 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9346 0.5809 0.6422 0.5819 0.5676 0.5890 8.9043 0.5627 8.9259 0.5953 0.6028 0.5756 8.8998 0.6114 8.9101 0.6026 8.9133 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 -0.9346 0.4191 0.3578 0.4181 0.4324 0.4110 -0.9043 0.4373 -0.9259 0.4047 0.3972 0.4244 -0.8998 0.3886 -0.9101 0.3974 -0.9133 1.6363 0.8610 0.8456 0.8632 0.8502 0.8520 1.6073 0.8432 1.5631 0.8565 0.8400 0.8480 1.5949 0.8393 1.5630 0.8413 1.5938 1.6363 0.8610 0.8456 0.8632 0.8502 0.8520 1.6073 0.8432 1.5631 0.8565 0.8400 0.8480 1.5949 0.8393 1.5630 0.8413 1.5938 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 0.1478 0.8306 0.1694 0.2162 0.2130 0.6948 0.6818 0.6261 0.1143 0.7401 0.6236 0.7976 0.1422 0.7561 0.1034 0.7097 0.8139 0.8012 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 9 16 11 16 12 13 14 15 -0.006348672 -457.074656096706 -0.18295 0.15348 -0.02947 0.44115 -0.18290 0.25824 -1.09202 0.56748 -0.52454 0.58541 1.48799 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5043,.0463,-1.2934;.5549,1.2684,-.4576;-.8275,.0219,-2.195;-1.6266,1.1891,-.4747;.9369,-.7261,-1.3179;1.5318,-1.2147,.7697;-1.5292,-1.2736,.6902;-1.1678,-.9059,-.1719;1.0997,1.6985,.2335;1.168,.9947,.8942;-1.9767,-.4979,1.0412;.1909,-1.1445,1.4652;1.8847,-1.0479,-1.236;2.3516,-.2247,-1.073;-2.0572,1.7936,.1713;-1.283,2.1658,.6028;1.1403,-.987,1.6268; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9332101296 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 3.252e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5043,.0463,-1.2934;.5549,1.2684,-.4576;-.8275,.0219,-2.195;-1.6266,1.1891,-.4747;.9369,-.7261,-1.3179;1.5318,-1.2147,.7697;-1.5292,-1.2736,.6902;-1.1678,-.9059,-.1719;1.0997,1.6985,.2335;1.168,.9947,.8942;-1.9767,-.4979,1.0412;.1909,-1.1445,1.4652;1.8847,-1.0479,-1.236;2.3516,-.2247,-1.073;-2.0572,1.7936,.1713;-1.283,2.1658,.6028;1.1403,-.987,1.6268; -457.11905702 294.93321013 -752.05226715 -1228.64679994 476.59453279 -911.59049504 454.47143801 2.00582571 30.000093441174 30.000093441174 60.000186882348 -30.008938723066 -2.677502213257 -32.686440936323 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3129 -525.2544 -525.2364 -525.1968 -525.1502 -524.2162 -25.5719 -25.2918 -25.1926 -25.0711 -24.9478 -23.0110 -11.1463 -11.0148 -10.9690 -10.8802 -10.7508 -8.7527 -7.9791 -7.7704 -7.5585 -7.2934 -6.8184 -5.3515 -5.2060 -5.1833 -5.0966 -5.0343 -4.1406 -4.0436 7.1688 8.6580 8.9814 9.5756 10.2434 11.3209 12.2562 12.7631 13.1964 13.6095 14.3749 26.5108 27.2631 27.6930 28.0753 28.9285 29.2247 30.1005 30.6301 30.6462 30.7922 31.2541 31.4143 31.6062 32.0920 32.8676 33.0550 34.3590 35.5449 35.7397 36.7744 37.5103 38.0374 38.4664 38.8312 39.8764 40.9012 42.0683 43.1490 43.9104 50.9608 52.0161 52.4383 52.8162 53.0246 53.4026 53.6133 53.6469 53.7067 53.8027 54.0033 54.2585 54.3486 54.4754 54.5878 54.7458 54.9275 55.0469 55.7172 56.1729 57.7338 59.1320 59.6506 60.2283 62.0956 71.9199 72.3123 72.6990 73.1364 73.6195 76.0871 78.0962 78.4409 79.1324 80.5944 80.8457 690.7606 694.8152 696.6156 697.6641 698.5396 701.6183 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935174 0.419203 0.358323 0.418299 0.432393 0.410694 -0.904385 0.437277 -0.926015 0.404763 0.397197 0.424101 -0.900194 0.388765 -0.909864 0.397102 -0.912483 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9352 0.5808 0.6417 0.5817 0.5676 0.5893 8.9044 0.5627 8.9260 0.5952 0.6028 0.5759 8.9002 0.6112 8.9099 0.6029 8.9125 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 -0.9352 0.4192 0.3583 0.4183 0.4324 0.4107 -0.9044 0.4373 -0.9260 0.4048 0.3972 0.4241 -0.9002 0.3888 -0.9099 0.3971 -0.9125 1.6358 0.8610 0.8453 0.8631 0.8502 0.8522 1.6072 0.8433 1.5631 0.8563 0.8402 0.8483 1.5945 0.8394 1.5632 0.8414 1.5947 1.6358 0.8610 0.8453 0.8631 0.8502 0.8522 1.6072 0.8433 1.5631 0.8563 0.8402 0.8483 1.5945 0.8394 1.5632 0.8414 1.5947 -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 0.1479 0.8303 0.1697 0.2157 0.2127 0.6946 0.6815 0.6262 0.1142 0.7404 0.6235 0.7974 0.1422 0.7560 0.1034 0.7099 0.8135 0.8014 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 9 16 11 16 12 13 14 15 -0.006350882 -457.074656538413 -0.17636 0.15231 -0.02405 0.42419 -0.17916 0.24503 -1.06690 0.56334 -0.50356 0.56052 1.42474 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.505,.0464,-1.2931;.558,1.2669,-.4594;-.8281,.0224,-2.1948;-1.6279,1.1856,-.4717;.9383,-.7215,-1.3259;1.5316,-1.2128,.7698;-1.5298,-1.2749,.6904;-1.1682,-.9065,-.1715;1.0964,1.7005,.2344;1.1708,.995,.8929;-1.9772,-.4991,1.0417;.1903,-1.1402,1.4648;1.883,-1.0489,-1.2314;2.3534,-.2268,-1.0723;-2.0574,1.7963,.1694;-1.2828,2.1656,.6029;1.1409,-.9924,1.6292; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8647811445 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 3.260e-02 Time for diagonalization 0.009 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 0.019 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.505,.0464,-1.2931;.558,1.2669,-.4594;-.8281,.0224,-2.1948;-1.6279,1.1856,-.4717;.9383,-.7215,-1.3259;1.5316,-1.2128,.7698;-1.5298,-1.2749,.6904;-1.1682,-.9065,-.1715;1.0964,1.7005,.2344;1.1708,.995,.8929;-1.9772,-.4991,1.0417;.1903,-1.1402,1.4648;1.883,-1.0489,-1.2314;2.3534,-.2268,-1.0723;-2.0574,1.7963,.1694;-1.2828,2.1656,.6029;1.1409,-.9924,1.6292; -457.11901677 294.86478114 -751.98379791 -1228.50617797 476.52238006 -911.59017834 454.47116157 2.00582623 30.000090895420 30.000090895420 60.000181790839 -30.008789302184 -2.677454752170 -32.686244054354 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3310 -525.2417 -525.2292 -525.2027 -525.1614 -524.2197 -25.5726 -25.2885 -25.1956 -25.0787 -24.9454 -23.0162 -11.1525 -11.0127 -10.9599 -10.8856 -10.7533 -8.7553 -7.9868 -7.7683 -7.5496 -7.2990 -6.8248 -5.3533 -5.1998 -5.1812 -5.1052 -5.0371 -4.1421 -4.0531 7.1614 8.6428 8.9767 9.5852 10.2277 11.3271 12.2577 12.7713 13.1855 13.6239 14.3509 26.5059 27.2645 27.7013 28.0716 28.9448 29.2060 30.1019 30.6201 30.6457 30.7911 31.2545 31.4160 31.5937 32.1008 32.8560 33.0529 34.3530 35.5503 35.7279 36.7709 37.4813 38.0272 38.4730 38.7933 39.8730 40.8970 42.0663 43.1670 43.9676 50.9557 52.0092 52.4379 52.8234 53.0203 53.3971 53.6117 53.6357 53.7058 53.8015 54.0032 54.2524 54.3642 54.4798 54.5848 54.7487 54.9376 55.0453 55.7104 56.1601 57.7137 59.1461 59.6618 60.2104 62.0934 71.9284 72.3429 72.6907 73.1291 73.6025 76.0931 78.1104 78.4628 79.1327 80.5585 80.8301 690.7499 694.8351 696.6165 697.7029 698.4943 701.6220 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934997 0.419290 0.358279 0.418325 0.432213 0.410954 -0.903955 0.437336 -0.925549 0.404279 0.396977 0.423895 -0.899452 0.388530 -0.910308 0.397217 -0.913034 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5807 0.6417 0.5817 0.5678 0.5890 8.9040 0.5627 8.9255 0.5957 0.6030 0.5761 8.8995 0.6115 8.9103 0.6028 8.9130 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 -0.9350 0.4193 0.3583 0.4183 0.4322 0.4110 -0.9040 0.4373 -0.9255 0.4043 0.3970 0.4239 -0.8995 0.3885 -0.9103 0.3972 -0.9130 1.6360 0.8609 0.8453 0.8631 0.8503 0.8521 1.6075 0.8433 1.5633 0.8567 0.8402 0.8485 1.5953 0.8393 1.5626 0.8414 1.5938 1.6360 0.8609 0.8453 0.8631 0.8503 0.8521 1.6075 0.8433 1.5633 0.8567 0.8402 0.8485 1.5953 0.8393 1.5626 0.8414 1.5938 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 0.1479 0.8303 0.1695 0.2163 0.2126 0.6946 0.6815 0.6260 0.1146 0.7399 0.6236 0.7977 0.1421 0.7566 0.1030 0.7102 0.8139 0.8012 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 9 16 11 16 12 13 14 15 -0.006348481 -457.074660767361 -0.16248 0.15103 -0.01145 0.43049 -0.18203 0.24846 -1.08241 0.56304 -0.51936 0.57585 1.46370 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.505,.0464,-1.2931;.558,1.2669,-.4594;-.8281,.0224,-2.1948;-1.6279,1.1856,-.4717;.9383,-.7215,-1.3259;1.5316,-1.2128,.7698;-1.5298,-1.2749,.6904;-1.1682,-.9065,-.1715;1.0964,1.7005,.2344;1.1708,.995,.8929;-1.9772,-.4991,1.0417;.1903,-1.1402,1.4648;1.883,-1.0489,-1.2314;2.3534,-.2268,-1.0723;-2.0574,1.7963,.1694;-1.2828,2.1656,.6029;1.1409,-.9924,1.6292; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8647811445 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 3.260e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.505,.0464,-1.2931;.558,1.2669,-.4594;-.8281,.0224,-2.1948;-1.6279,1.1856,-.4717;.9383,-.7215,-1.3259;1.5316,-1.2128,.7698;-1.5298,-1.2749,.6904;-1.1682,-.9065,-.1715;1.0964,1.7005,.2344;1.1708,.995,.8929;-1.9772,-.4991,1.0417;.1903,-1.1402,1.4648;1.883,-1.0489,-1.2314;2.3534,-.2268,-1.0723;-2.0574,1.7963,.1694;-1.2828,2.1656,.6029;1.1409,-.9924,1.6292; -457.11901034 294.86478114 -751.98379149 -1228.50577803 476.52198654 -911.58978060 454.47077026 2.00582709 30.000090896810 30.000090896810 60.000181793619 -30.008777734488 -2.677454424064 -32.686232158553 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3328 -525.2390 -525.2286 -525.2026 -525.1621 -524.2170 -25.5725 -25.2885 -25.1955 -25.0789 -24.9450 -23.0153 -11.1525 -11.0126 -10.9594 -10.8856 -10.7533 -8.7550 -7.9869 -7.7679 -7.5492 -7.2992 -6.8245 -5.3534 -5.1996 -5.1810 -5.1055 -5.0367 -4.1413 -4.0523 7.1615 8.6428 8.9770 9.5853 10.2278 11.3272 12.2579 12.7715 13.1856 13.6240 14.3510 26.5060 27.2646 27.7014 28.0716 28.9449 29.2060 30.1019 30.6202 30.6458 30.7911 31.2545 31.4162 31.5939 32.1009 32.8565 33.0528 34.3531 35.5505 35.7279 36.7715 37.4814 38.0273 38.4733 38.7930 39.8736 40.8972 42.0668 43.1671 43.9679 50.9560 52.0092 52.4380 52.8240 53.0202 53.3970 53.6118 53.6354 53.7060 53.8017 54.0033 54.2524 54.3645 54.4800 54.5848 54.7487 54.9378 55.0457 55.7109 56.1609 57.7142 59.1463 59.6622 60.2105 62.0936 71.9285 72.3434 72.6908 73.1290 73.6023 76.0937 78.1107 78.4631 79.1328 80.5585 80.8300 690.7508 694.8358 696.6161 697.7046 698.4937 701.6230 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934950 0.419290 0.358262 0.418318 0.432216 0.410940 -0.903961 0.437331 -0.925563 0.404283 0.396978 0.423881 -0.899482 0.388543 -0.910301 0.397212 -0.912997 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9349 0.5807 0.6417 0.5817 0.5678 0.5891 8.9040 0.5627 8.9256 0.5957 0.6030 0.5761 8.8995 0.6115 8.9103 0.6028 8.9130 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 -0.9349 0.4193 0.3583 0.4183 0.4322 0.4109 -0.9040 0.4373 -0.9256 0.4043 0.3970 0.4239 -0.8995 0.3885 -0.9103 0.3972 -0.9130 1.6361 0.8609 0.8453 0.8631 0.8503 0.8521 1.6075 0.8433 1.5633 0.8567 0.8402 0.8485 1.5952 0.8393 1.5626 0.8414 1.5939 1.6361 0.8609 0.8453 0.8631 0.8503 0.8521 1.6075 0.8433 1.5633 0.8567 0.8402 0.8485 1.5952 0.8393 1.5626 0.8414 1.5939 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 0.1479 0.8303 0.1695 0.2164 0.2126 0.6946 0.6815 0.6260 0.1146 0.7399 0.6236 0.7977 0.1421 0.7566 0.1030 0.7102 0.8139 0.8012 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 6 11 8 9 9 16 11 16 12 13 14 15 -0.006348481 -457.074654342619 -0.16248 0.15102 -0.01146 0.43049 -0.18200 0.24849 -1.08241 0.56309 -0.51932 0.57582 1.46363