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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6246,-1.3556,.6133;-2.5298,-1.6682,.6195;-1.6505,-.4259,.895;-1.1489,2.2169,-1.8766;-.6879,-1.0922,-1.1392;.5103,.32,1.7082;-1.0242,1.305,1.1757;-1.2848,2.0589,1.7025;2.3071,-.8198,-.6088;1.9994,-.6691,.3088;-.8354,1.6338,.2528;2.8249,-.0425,-.8332;-.1334,-.6741,-1.8141;.7859,-.8254,-1.5052;-.4655,1.8677,-1.3034;-.3176,.9235,-1.5965;1.1576,-.3899,1.856;.6187,-1.1797,1.9455; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.1194545281 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 3.053e-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 0.012 sec 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6246,-1.3556,.6133;-2.5298,-1.6682,.6195;-1.6505,-.4259,.895;-1.1489,2.2169,-1.8766;-.6879,-1.0922,-1.1392;.5103,.32,1.7082;-1.0242,1.305,1.1757;-1.2848,2.0589,1.7025;2.3071,-.8198,-.6088;1.9994,-.6691,.3088;-.8354,1.6338,.2528;2.8249,-.0425,-.8332;-.1334,-.6741,-1.8141;.7859,-.8254,-1.5052;-.4655,1.8677,-1.3034;-.3176,.9235,-1.5965;1.1576,-.3899,1.856;.6187,-1.1797,1.9455; -457.67819669 300.11945453 -757.79765122 -1228.73047087 470.93281965 -912.64482601 454.96662932 2.00595993 29.999987048460 29.999987048460 59.999974096920 -30.069341608989 -2.676891949101 -32.746233558089 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.5551 -530.3215 -530.0630 -530.0336 -529.7617 -529.5370 -30.7165 -30.2706 -30.1204 -30.0559 -29.6837 -29.2875 -16.8373 -16.3162 -15.9256 -15.8742 -15.6778 -15.4237 -13.2919 -12.7655 -12.2794 -11.9086 -11.8336 -11.1622 -10.4635 -10.1566 -9.9692 -9.8498 -9.6055 -9.3138 2.5969 3.9052 4.0717 4.3933 5.1245 6.3210 7.3428 7.5892 8.7413 8.8881 9.4812 10.0245 22.3243 22.6350 23.1455 23.6683 24.1975 24.5593 25.1347 25.4128 25.7944 26.0315 26.4870 26.9163 27.3209 27.5641 28.5997 28.8635 29.5273 29.6880 30.7623 31.3384 31.6530 32.0132 32.7979 33.3141 33.7314 34.3161 35.1217 36.2256 37.6606 38.4565 46.3896 47.4581 48.1176 48.2423 48.5015 48.5931 48.6414 48.6826 48.8228 48.8890 48.8974 48.9578 49.2134 49.2707 49.3796 49.5741 49.9182 51.2164 52.2177 52.9298 53.7086 53.8417 54.3469 55.1535 66.8098 67.7390 68.7904 69.1985 69.7163 70.4141 73.3120 73.8175 74.6626 75.0128 75.1551 76.7621 687.2572 688.6795 691.6150 694.0120 694.4752 696.5625 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.867169 0.420435 0.444685 0.418244 0.434412 0.445099 -0.892019 0.429403 -0.864496 0.448575 0.466239 0.416643 -0.899455 0.454117 -0.881983 0.458248 -0.860834 0.429857 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8672 0.5796 0.5553 0.5818 0.5656 0.5549 8.8920 0.5706 8.8645 0.5514 0.5338 0.5834 8.8995 0.5459 8.8820 0.5418 8.8608 0.5701 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 -0.8672 0.4204 0.4447 0.4182 0.4344 0.4451 -0.8920 0.4294 -0.8645 0.4486 0.4662 0.4166 -0.8995 0.4541 -0.8820 0.4582 -0.8608 0.4299 1.6450 0.8049 0.8178 0.8059 0.8266 0.8200 1.6584 0.7983 1.6608 0.8223 0.8082 0.8065 1.6535 0.8180 1.6474 0.8181 1.6741 0.8033 1.6450 0.8049 0.8178 0.8059 0.8266 0.8200 1.6584 0.7983 1.6608 0.8223 0.8082 0.8065 1.6535 0.8180 1.6474 0.8181 1.6741 0.8033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8041 0.7032 0.1087 0.8047 0.7295 0.1104 0.7086 0.7944 0.6100 0.6760 0.8069 0.1476 0.1452 0.1949 0.6720 0.2039 0.6137 0.7870 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005969931 -457.636653289006 -1.78950 0.24048 -1.54903 1.15151 -0.13333 1.01818 0.53629 0.00430 0.54059 1.93091 4.90799 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6232,-1.3523,.6113;-2.527,-1.6687,.6206;-1.652,-.4237,.8949;-1.1486,2.2182,-1.8774;-.6873,-1.0915,-1.136;.5104,.3191,1.7101;-1.0192,1.3061,1.1763;-1.2913,2.0579,1.7038;2.3062,-.8185,-.609;2.0005,-.6719,.3102;-.8396,1.6351,.2515;2.8277,-.0449,-.8297;-.1344,-.6742,-1.8135;.7857,-.8279,-1.5075;-.4654,1.8679,-1.3038;-.3201,.9229,-1.5966;1.1593,-.39,1.8529;.6197,-1.1802,1.942; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.2173487688 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 3.058e-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 0.010 sec Total time needed 0.015 sec 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6232,-1.3523,.6113;-2.527,-1.6687,.6206;-1.652,-.4237,.8949;-1.1486,2.2182,-1.8774;-.6873,-1.0915,-1.136;.5104,.3191,1.7101;-1.0192,1.3061,1.1763;-1.2913,2.0579,1.7038;2.3062,-.8185,-.609;2.0005,-.6719,.3102;-.8396,1.6351,.2515;2.8277,-.0449,-.8297;-.1344,-.6742,-1.8135;.7857,-.8279,-1.5075;-.4654,1.8679,-1.3038;-.3201,.9229,-1.5966;1.1593,-.39,1.8529;.6197,-1.1802,1.942; -457.67828792 300.21734877 -757.89563669 -1228.93995542 471.04431873 -912.64281701 454.96452908 2.00596477 29.999988846228 29.999988846228 59.999977692455 -30.069125912381 -2.676948662940 -32.746074575321 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.5529 -530.3289 -530.0539 -530.0294 -529.7436 -529.5269 -30.7052 -30.2765 -30.1162 -30.0421 -29.6745 -29.2755 -16.8266 -16.3186 -15.9120 -15.8674 -15.6742 -15.4101 -13.2802 -12.7731 -12.2775 -11.9045 -11.8256 -11.1484 -10.4565 -10.1628 -9.9616 -9.8440 -9.5960 -9.3002 2.5981 3.9008 4.0839 4.3943 5.1302 6.3339 7.3475 7.5875 8.7528 8.9033 9.4937 10.0304 22.3056 22.6395 23.1425 23.6633 24.2026 24.5633 25.1362 25.4039 25.7957 26.0228 26.4885 26.9129 27.3370 27.5667 28.6006 28.8827 29.5458 29.6867 30.7843 31.3471 31.6496 32.0048 32.7838 33.3212 33.7675 34.3061 35.1346 36.2314 37.6583 38.4488 46.3979 47.4567 48.1290 48.2471 48.4970 48.5951 48.6499 48.6850 48.8314 48.8868 48.9079 48.9639 49.2224 49.2806 49.3914 49.5798 49.9272 51.2205 52.2309 52.9611 53.7134 53.8365 54.3422 55.1628 66.8325 67.7074 68.8236 69.2299 69.6901 70.3903 73.3107 73.8141 74.7135 74.9973 75.1694 76.7734 687.2484 688.6955 691.6166 694.0257 694.4727 696.5769 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.866968 0.420489 0.444484 0.417866 0.434526 0.445703 -0.891673 0.429048 -0.865548 0.448897 0.466234 0.416881 -0.899625 0.454379 -0.881578 0.458289 -0.860945 0.429541 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8670 0.5795 0.5555 0.5821 0.5655 0.5543 8.8917 0.5710 8.8655 0.5511 0.5338 0.5831 8.8996 0.5456 8.8816 0.5417 8.8609 0.5705 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 -0.8670 0.4205 0.4445 0.4179 0.4345 0.4457 -0.8917 0.4290 -0.8655 0.4489 0.4662 0.4169 -0.8996 0.4544 -0.8816 0.4583 -0.8609 0.4295 1.6454 0.8049 0.8180 0.8061 0.8265 0.8194 1.6585 0.7986 1.6596 0.8220 0.8082 0.8063 1.6535 0.8177 1.6478 0.8180 1.6742 0.8036 1.6454 0.8049 0.8180 0.8061 0.8265 0.8194 1.6585 0.7986 1.6596 0.8220 0.8082 0.8063 1.6535 0.8177 1.6478 0.8180 1.6742 0.8036 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8040 0.7031 0.1091 0.8050 0.7290 0.1103 0.7082 0.7947 0.6097 0.6756 0.8067 0.1469 0.1454 0.1953 0.6723 0.2040 0.6135 0.7872 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005970694 -457.636672624379 -1.80510 0.24234 -1.56276 1.13710 -0.13006 1.00704 0.54746 0.00370 0.55116 1.93910 4.92881 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6207,-1.3493,.6092;-2.5229,-1.6701,.6215;-1.6534,-.4209,.8915;-1.1543,2.2142,-1.879;-.6863,-1.0889,-1.1294;.5125,.3184,1.7061;-1.019,1.3071,1.177;-1.3034,2.056,1.7056;2.306,-.8198,-.6062;1.9977,-.6687,.3118;-.8248,1.64,.2565;2.8333,-.0526,-.8277;-.1367,-.6744,-1.8125;.7847,-.8263,-1.5095;-.4697,1.8677,-1.3042;-.3197,.9225,-1.5961;1.1604,-.3912,1.8512;.6175,-1.1804,1.9345; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.3006608272 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 3.062e-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 0.012 sec 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6207,-1.3493,.6092;-2.5229,-1.6701,.6215;-1.6534,-.4209,.8915;-1.1543,2.2142,-1.879;-.6863,-1.0889,-1.1294;.5125,.3184,1.7061;-1.019,1.3071,1.177;-1.3034,2.056,1.7056;2.306,-.8198,-.6062;1.9977,-.6687,.3118;-.8248,1.64,.2565;2.8333,-.0526,-.8277;-.1367,-.6744,-1.8125;.7847,-.8263,-1.5095;-.4697,1.8677,-1.3042;-.3197,.9225,-1.5961;1.1604,-.3912,1.8512;.6175,-1.1804,1.9345; -457.67837926 300.30066083 -757.97904008 -1229.10578895 471.12674886 -912.63885905 454.96047979 2.00597392 29.999988784688 29.999988784688 59.999977569376 -30.068661330852 -2.676997385794 -32.745658716646 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.5582 -530.3399 -530.0523 -530.0410 -529.7285 -529.5273 -30.6995 -30.2847 -30.1243 -30.0336 -29.6717 -29.2715 -16.8264 -16.3314 -15.9033 -15.8647 -15.6811 -15.4015 -13.2788 -12.7814 -12.2837 -11.9030 -11.8265 -11.1482 -10.4643 -10.1717 -9.9501 -9.8469 -9.5932 -9.2983 2.5913 3.8933 4.0882 4.3935 5.1347 6.3452 7.3341 7.5852 8.7698 8.9082 9.4969 10.0218 22.3118 22.6371 23.1232 23.6541 24.2032 24.5498 25.1274 25.3979 25.8005 26.0124 26.4922 26.9020 27.3317 27.5625 28.5956 28.8949 29.5505 29.6999 30.7987 31.3496 31.6304 31.9822 32.7953 33.3397 33.7944 34.3059 35.1544 36.2013 37.6772 38.4638 46.3854 47.4466 48.1454 48.2445 48.4872 48.5857 48.6498 48.6833 48.8390 48.8819 48.9044 48.9721 49.2259 49.2829 49.3934 49.5790 49.9286 51.2268 52.2342 52.9899 53.7014 53.8410 54.3466 55.1690 66.8128 67.6919 68.8834 69.2617 69.6293 70.3696 73.2967 73.8085 74.7734 74.9845 75.1352 76.7466 687.2400 688.6978 691.6328 694.0340 694.4909 696.5635 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.867059 0.420821 0.444703 0.418130 0.434775 0.445562 -0.891599 0.428980 -0.866216 0.448692 0.466936 0.416808 -0.899602 0.454062 -0.882411 0.458184 -0.860442 0.429676 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8671 0.5792 0.5553 0.5819 0.5652 0.5544 8.8916 0.5710 8.8662 0.5513 0.5331 0.5832 8.8996 0.5459 8.8824 0.5418 8.8604 0.5703 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 -0.8671 0.4208 0.4447 0.4181 0.4348 0.4456 -0.8916 0.4290 -0.8662 0.4487 0.4669 0.4168 -0.8996 0.4541 -0.8824 0.4582 -0.8604 0.4297 1.6460 0.8047 0.8179 0.8060 0.8265 0.8195 1.6590 0.7988 1.6585 0.8223 0.8073 0.8063 1.6538 0.8179 1.6465 0.8181 1.6752 0.8036 1.6460 0.8047 0.8179 0.8060 0.8265 0.8195 1.6590 0.7988 1.6585 0.8223 0.8073 0.8063 1.6538 0.8179 1.6465 0.8181 1.6752 0.8036 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8038 0.7025 0.1097 0.8048 0.7280 0.1102 0.7084 0.7947 0.6097 0.6748 0.8067 0.1465 0.1465 0.1943 0.6730 0.2044 0.6132 0.7868 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005975938 -457.636669771344 -1.79740 0.23553 -1.56186 1.13442 -0.13006 1.00436 0.54658 0.00798 0.55456 1.93796 4.92590 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6196,-1.3494,.61;-2.5221,-1.6697,.621;-1.652,-.4201,.8903;-1.153,2.2147,-1.8788;-.6869,-1.0884,-1.1297;.514,.3193,1.707;-1.0176,1.3075,1.178;-1.3026,2.0558,1.7054;2.3064,-.8209,-.6058;1.9973,-.6677,.3115;-.8323,1.6386,.255;2.8351,-.054,-.8285;-.1367,-.6742,-1.8123;.7843,-.8259,-1.5083;-.4693,1.8676,-1.3037;-.3201,.9223,-1.5956;1.1604,-.392,1.8512;.6162,-1.1802,1.9335; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.3148240949 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 3.061e-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 0.008 sec Total time needed 0.014 sec 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6196,-1.3494,.61;-2.5221,-1.6697,.621;-1.652,-.4201,.8903;-1.153,2.2147,-1.8788;-.6869,-1.0884,-1.1297;.514,.3193,1.707;-1.0176,1.3075,1.178;-1.3026,2.0558,1.7054;2.3064,-.8209,-.6058;1.9973,-.6677,.3115;-.8323,1.6386,.255;2.8351,-.054,-.8285;-.1367,-.6742,-1.8123;.7843,-.8259,-1.5083;-.4693,1.8676,-1.3037;-.3201,.9223,-1.5956;1.1604,-.392,1.8512;.6162,-1.1802,1.9335; -457.67840283 300.31482409 -757.99322692 -1229.13203205 471.13880513 -912.64039780 454.96199498 2.00597063 29.999989238895 29.999989238895 59.999978477789 -30.068798798194 -2.677015149258 -32.745813947452 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.5589 -530.3415 -530.0550 -530.0381 -529.7291 -529.5306 -30.7052 -30.2865 -30.1215 -30.0383 -29.6689 -29.2742 -16.8324 -16.3318 -15.9076 -15.8629 -15.6772 -15.4051 -13.2809 -12.7818 -12.2840 -11.9028 -11.8257 -11.1495 -10.4640 -10.1735 -9.9569 -9.8441 -9.5927 -9.3008 2.5926 3.8941 4.0881 4.3931 5.1386 6.3421 7.3379 7.5814 8.7705 8.9069 9.4972 10.0229 22.3081 22.6385 23.1303 23.6547 24.2043 24.5501 25.1264 25.4004 25.7947 26.0143 26.4961 26.9006 27.3354 27.5645 28.5991 28.8952 29.5469 29.6963 30.8001 31.3492 31.6400 31.9871 32.7853 33.3322 33.7973 34.3145 35.1526 36.2049 37.6817 38.4638 46.3858 47.4492 48.1380 48.2415 48.4870 48.5878 48.6488 48.6809 48.8416 48.8811 48.9041 48.9679 49.2287 49.2822 49.3937 49.5817 49.9268 51.2216 52.2344 52.9841 53.7007 53.8374 54.3472 55.1664 66.8107 67.6959 68.8833 69.2587 69.6603 70.3767 73.2949 73.8051 74.7720 74.9847 75.1342 76.7573 687.2365 688.6965 691.6373 694.0348 694.5014 696.5711 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.866943 0.420831 0.444566 0.418018 0.434693 0.445710 -0.891653 0.429081 -0.866163 0.448736 0.466638 0.416724 -0.899609 0.454083 -0.882094 0.458142 -0.860515 0.429754 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8669 0.5792 0.5554 0.5820 0.5653 0.5543 8.8917 0.5709 8.8662 0.5513 0.5334 0.5833 8.8996 0.5459 8.8821 0.5419 8.8605 0.5702 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 -0.8669 0.4208 0.4446 0.4180 0.4347 0.4457 -0.8917 0.4291 -0.8662 0.4487 0.4666 0.4167 -0.8996 0.4541 -0.8821 0.4581 -0.8605 0.4298 1.6462 0.8047 0.8181 0.8060 0.8266 0.8193 1.6588 0.7987 1.6585 0.8223 0.8077 0.8064 1.6538 0.8180 1.6470 0.8181 1.6752 0.8036 1.6462 0.8047 0.8181 0.8060 0.8266 0.8193 1.6588 0.7987 1.6585 0.8223 0.8077 0.8064 1.6538 0.8180 1.6470 0.8181 1.6752 0.8036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8037 0.7024 0.1098 0.8049 0.7280 0.1100 0.7085 0.7947 0.6096 0.6746 0.8068 0.1467 0.1466 0.1947 0.6728 0.2045 0.6132 0.7867 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005976667 -457.636684027355 -1.80558 0.23707 -1.56851 1.13822 -0.13071 1.00751 0.53949 0.00924 0.54873 1.94329 4.93946 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6173,-1.3477,.6068;-2.5193,-1.6693,.6209;-1.6483,-.4201,.8947;-1.1533,2.2159,-1.8776;-.6879,-1.0893,-1.1316;.514,.3224,1.7121;-1.0194,1.308,1.1775;-1.3039,2.0548,1.7041;2.3058,-.8223,-.607;1.9992,-.6722,.3118;-.8368,1.6393,.2541;2.84,-.0566,-.8271;-.1365,-.6729,-1.8114;.7837,-.8273,-1.5074;-.4696,1.868,-1.3035;-.3231,.9225,-1.5952;1.1595,-.3915,1.8481;.6145,-1.1786,1.9306; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4098513672 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 3.058e-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 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6173,-1.3477,.6068;-2.5193,-1.6693,.6209;-1.6483,-.4201,.8947;-1.1533,2.2159,-1.8776;-.6879,-1.0893,-1.1316;.514,.3224,1.7121;-1.0194,1.308,1.1775;-1.3039,2.0548,1.7041;2.3058,-.8223,-.607;1.9992,-.6722,.3118;-.8368,1.6393,.2541;2.84,-.0566,-.8271;-.1365,-.6729,-1.8114;.7837,-.8273,-1.5074;-.4696,1.868,-1.3035;-.3231,.9225,-1.5952;1.1595,-.3915,1.8481;.6145,-1.1786,1.9306; -457.67844747 300.40985137 -758.08829884 -1229.33282648 471.24452764 -912.64249887 454.96405140 2.00596618 29.999990609694 29.999990609694 59.999981219389 -30.069216048353 -2.677105230330 -32.746321278683 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.5506 -530.3376 -530.0450 -530.0363 -529.7256 -529.5148 -30.7085 -30.2808 -30.1186 -30.0342 -29.6593 -29.2636 -16.8349 -16.3281 -15.9030 -15.8680 -15.6650 -15.3990 -13.2799 -12.7811 -12.2771 -11.9018 -11.8176 -11.1344 -10.4611 -10.1692 -9.9510 -9.8440 -9.5839 -9.2889 2.6030 3.9021 4.0941 4.3985 5.1400 6.3573 7.3391 7.5840 8.7758 8.9173 9.5073 10.0416 22.2905 22.6421 23.1352 23.6663 24.2120 24.5630 25.1303 25.3885 25.7907 26.0138 26.5050 26.9101 27.3390 27.5584 28.5975 28.9064 29.5527 29.7100 30.8253 31.3535 31.6472 31.9973 32.7900 33.3252 33.8102 34.3279 35.1588 36.2107 37.6841 38.4556 46.3877 47.4520 48.1368 48.2459 48.4900 48.5897 48.6536 48.6880 48.8458 48.8877 48.9105 48.9739 49.2391 49.2925 49.4010 49.5887 49.9367 51.2299 52.2512 52.9833 53.7093 53.8413 54.3418 55.1596 66.7876 67.7039 68.8746 69.2782 69.7132 70.4212 73.2905 73.7911 74.7647 74.9965 75.1790 76.7978 687.2483 688.6895 691.6484 694.0218 694.4964 696.5953 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.867133 0.420771 0.444687 0.417790 0.434966 0.445781 -0.891745 0.429013 -0.866336 0.449104 0.466557 0.416666 -0.899992 0.454324 -0.881912 0.458384 -0.860665 0.429739 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8671 0.5792 0.5553 0.5822 0.5650 0.5542 8.8917 0.5710 8.8663 0.5509 0.5334 0.5833 8.9000 0.5457 8.8819 0.5416 8.8607 0.5703 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 -0.8671 0.4208 0.4447 0.4178 0.4350 0.4458 -0.8917 0.4290 -0.8663 0.4491 0.4666 0.4167 -0.9000 0.4543 -0.8819 0.4584 -0.8607 0.4297 1.6461 0.8047 0.8180 0.8062 0.8264 0.8192 1.6586 0.7987 1.6582 0.8218 0.8079 0.8065 1.6534 0.8177 1.6473 0.8179 1.6749 0.8037 1.6461 0.8047 0.8180 0.8062 0.8264 0.8192 1.6586 0.7987 1.6582 0.8218 0.8079 0.8065 1.6534 0.8177 1.6473 0.8179 1.6749 0.8037 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8037 0.7020 0.1101 0.8050 0.7278 0.1096 0.7088 0.7947 0.6095 0.6746 0.8068 0.1464 0.1461 0.1951 0.6728 0.2044 0.6130 0.7865 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005976952 -457.636682005943 -1.80313 0.23785 -1.56528 1.13038 -0.12960 1.00078 0.55640 0.00697 0.56336 1.94140 4.93466 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6159,-1.3474,.6094;-2.5177,-1.6693,.6211;-1.6486,-.4177,.8898;-1.1548,2.2147,-1.8778;-.6873,-1.0875,-1.1291;.5164,.3222,1.7092;-1.0183,1.3084,1.1788;-1.3084,2.0545,1.7046;2.3062,-.8241,-.6058;1.9982,-.6706,.312;-.8376,1.6392,.2547;2.8416,-.0605,-.8275;-.1371,-.6727,-1.811;.7838,-.8259,-1.5081;-.4709,1.8683,-1.3028;-.3218,.9229,-1.5943;1.1601,-.3923,1.8493;.6132,-1.1788,1.9277; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4028749076 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 3.059e-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 0.012 sec 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6159,-1.3474,.6094;-2.5177,-1.6693,.6211;-1.6486,-.4177,.8898;-1.1548,2.2147,-1.8778;-.6873,-1.0875,-1.1291;.5164,.3222,1.7092;-1.0183,1.3084,1.1788;-1.3084,2.0545,1.7046;2.3062,-.8241,-.6058;1.9982,-.6706,.312;-.8376,1.6392,.2547;2.8416,-.0605,-.8275;-.1371,-.6727,-1.811;.7838,-.8259,-1.5081;-.4709,1.8683,-1.3028;-.3218,.9229,-1.5943;1.1601,-.3923,1.8493;.6132,-1.1788,1.9277; -457.67847292 300.40287491 -758.08134783 -1229.31184536 471.23049753 -912.64207402 454.96360109 2.00596723 29.999988950958 29.999988950958 59.999977901915 -30.069046926126 -2.677095667660 -32.746142593786 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.5607 -530.3413 -530.0507 -530.0369 -529.7227 -529.5271 -30.7101 -30.2855 -30.1189 -30.0380 -29.6616 -29.2705 -16.8388 -16.3331 -15.9066 -15.8646 -15.6684 -15.4046 -13.2818 -12.7829 -12.2817 -11.9007 -11.8222 -11.1424 -10.4648 -10.1736 -9.9559 -9.8422 -9.5876 -9.2966 2.5978 3.8966 4.0919 4.3953 5.1466 6.3496 7.3388 7.5834 8.7761 8.9113 9.5016 10.0316 22.2983 22.6422 23.1349 23.6605 24.2080 24.5522 25.1246 25.3947 25.7891 26.0128 26.5042 26.8994 27.3387 27.5614 28.5978 28.9057 29.5468 29.7058 30.8171 31.3497 31.6453 31.9919 32.7832 33.3282 33.8124 34.3341 35.1649 36.2044 37.6932 38.4615 46.3834 47.4490 48.1353 48.2408 48.4876 48.5909 48.6506 48.6828 48.8471 48.8836 48.9088 48.9692 49.2365 49.2876 49.3987 49.5859 49.9311 51.2259 52.2431 52.9825 53.7039 53.8387 54.3417 55.1635 66.7865 67.7124 68.8849 69.2691 69.6924 70.3946 73.2924 73.8026 74.7676 74.9890 75.1499 76.7805 687.2356 688.6934 691.6578 694.0272 694.5038 696.5843 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.867063 0.420870 0.444629 0.417861 0.434808 0.445860 -0.891827 0.429156 -0.866296 0.448859 0.466543 0.416616 -0.899892 0.454230 -0.881890 0.458247 -0.860603 0.429895 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8671 0.5791 0.5554 0.5821 0.5652 0.5541 8.8918 0.5708 8.8663 0.5511 0.5335 0.5834 8.8999 0.5458 8.8819 0.5418 8.8606 0.5701 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 -0.8671 0.4209 0.4446 0.4179 0.4348 0.4459 -0.8918 0.4292 -0.8663 0.4489 0.4665 0.4166 -0.8999 0.4542 -0.8819 0.4582 -0.8606 0.4299 1.6464 0.8046 0.8181 0.8061 0.8266 0.8190 1.6585 0.7986 1.6582 0.8221 0.8078 0.8065 1.6535 0.8179 1.6473 0.8180 1.6753 0.8037 1.6464 0.8046 0.8181 0.8061 0.8266 0.8190 1.6585 0.7986 1.6582 0.8221 0.8078 0.8065 1.6535 0.8179 1.6473 0.8180 1.6753 0.8037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8036 0.7018 0.1105 0.8050 0.7276 0.1094 0.7089 0.7946 0.6094 0.6744 0.8069 0.1465 0.1466 0.1951 0.6729 0.2045 0.6131 0.7863 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005979049 -457.636689194744 -1.80737 0.23742 -1.56995 1.13430 -0.12998 1.00432 0.53831 0.01006 0.54837 1.94271 4.93797 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6153,-1.3465,.6077;-2.5169,-1.6689,.6223;-1.6472,-.4181,.8923;-1.156,2.2147,-1.878;-.6868,-1.087,-1.1293;.5171,.3224,1.7094;-1.0196,1.3085,1.1785;-1.3108,2.0545,1.7045;2.307,-.8258,-.6056;1.998,-.6701,.3114;-.8372,1.6397,.2549;2.8432,-.0634,-.8279;-.1364,-.6721,-1.8112;.7844,-.825,-1.5078;-.472,1.8685,-1.3027;-.322,.9233,-1.5943;1.1599,-.3928,1.8489;.6119,-1.1786,1.9273; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4048508949 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 3.058e-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 0.012 sec Total time needed 0.016 sec 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6153,-1.3465,.6077;-2.5169,-1.6689,.6223;-1.6472,-.4181,.8923;-1.156,2.2147,-1.878;-.6868,-1.087,-1.1293;.5171,.3224,1.7094;-1.0196,1.3085,1.1785;-1.3108,2.0545,1.7045;2.307,-.8258,-.6056;1.998,-.6701,.3114;-.8372,1.6397,.2549;2.8432,-.0634,-.8279;-.1364,-.6721,-1.8112;.7844,-.825,-1.5078;-.472,1.8685,-1.3027;-.322,.9233,-1.5943;1.1599,-.3928,1.8489;.6119,-1.1786,1.9273; -457.67848370 300.40485089 -758.08333459 -1229.31662147 471.23328688 -912.64187485 454.96339115 2.00596772 29.999989381573 29.999989381573 59.999978763146 -30.069039818988 -2.677104186971 -32.746144005959 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.5609 -530.3398 -530.0488 -530.0405 -529.7214 -529.5249 -30.7080 -30.2842 -30.1221 -30.0355 -29.6637 -29.2687 -16.8368 -16.3332 -15.9044 -15.8660 -15.6714 -15.4023 -13.2816 -12.7835 -12.2808 -11.9018 -11.8216 -11.1414 -10.4645 -10.1730 -9.9533 -9.8444 -9.5871 -9.2961 2.5975 3.8963 4.0931 4.3953 5.1452 6.3545 7.3340 7.5852 8.7795 8.9128 9.5026 10.0337 22.2959 22.6423 23.1323 23.6605 24.2082 24.5533 25.1233 25.3931 25.7894 26.0126 26.5050 26.9021 27.3405 27.5599 28.5972 28.9052 29.5463 29.7083 30.8234 31.3486 31.6402 31.9932 32.7845 33.3283 33.8143 34.3352 35.1689 36.1978 37.6976 38.4660 46.3816 47.4494 48.1388 48.2436 48.4866 48.5882 48.6521 48.6857 48.8446 48.8830 48.9070 48.9721 49.2359 49.2881 49.3995 49.5866 49.9328 51.2308 52.2437 52.9881 53.7023 53.8407 54.3440 55.1639 66.7693 67.7162 68.9047 69.2820 69.6830 70.3913 73.2916 73.7940 74.7780 74.9923 75.1515 76.7841 687.2379 688.6910 691.6604 694.0212 694.5116 696.5868 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.867193 0.420882 0.444701 0.417886 0.434988 0.445749 -0.891883 0.429087 -0.866209 0.448820 0.466653 0.416608 -0.899969 0.454126 -0.881977 0.458267 -0.860448 0.429910 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8672 0.5791 0.5553 0.5821 0.5650 0.5543 8.8919 0.5709 8.8662 0.5512 0.5333 0.5834 8.9000 0.5459 8.8820 0.5417 8.8604 0.5701 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 -0.8672 0.4209 0.4447 0.4179 0.4350 0.4457 -0.8919 0.4291 -0.8662 0.4488 0.4667 0.4166 -0.9000 0.4541 -0.8820 0.4583 -0.8604 0.4299 1.6463 0.8046 0.8181 0.8061 0.8264 0.8191 1.6584 0.7987 1.6583 0.8221 0.8077 0.8065 1.6535 0.8180 1.6472 0.8180 1.6754 0.8037 1.6463 0.8046 0.8181 0.8061 0.8264 0.8191 1.6584 0.7987 1.6583 0.8221 0.8077 0.8065 1.6535 0.8180 1.6472 0.8180 1.6754 0.8037 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8036 0.7016 0.1107 0.8050 0.7274 0.1091 0.7092 0.7946 0.6093 0.6745 0.8069 0.1466 0.1465 0.1950 0.6729 0.2046 0.6130 0.7862 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005978914 -457.636690922113 -1.80601 0.23755 -1.56846 1.13514 -0.13050 1.00464 0.54434 0.00941 0.55375 1.94319 4.93920 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6153,-1.3465,.6077;-2.5169,-1.6689,.6223;-1.6472,-.4181,.8923;-1.156,2.2147,-1.878;-.6868,-1.087,-1.1293;.5171,.3224,1.7094;-1.0196,1.3085,1.1785;-1.3108,2.0545,1.7045;2.307,-.8258,-.6056;1.998,-.6701,.3114;-.8372,1.6397,.2549;2.8432,-.0634,-.8279;-.1364,-.6721,-1.8112;.7844,-.825,-1.5078;-.472,1.8685,-1.3027;-.322,.9233,-1.5943;1.1599,-.3928,1.8489;.6119,-1.1786,1.9273; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4048508949 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 3.058e-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 0.012 sec 0 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6153,-1.3465,.6077;-2.5169,-1.6689,.6223;-1.6472,-.4181,.8923;-1.156,2.2147,-1.878;-.6868,-1.087,-1.1293;.5171,.3224,1.7094;-1.0196,1.3085,1.1785;-1.3108,2.0545,1.7045;2.307,-.8258,-.6056;1.998,-.6701,.3114;-.8372,1.6397,.2549;2.8432,-.0634,-.8279;-.1364,-.6721,-1.8112;.7844,-.825,-1.5078;-.472,1.8685,-1.3027;-.322,.9233,-1.5943;1.1599,-.3928,1.8489;.6119,-1.1786,1.9273; -457.67848323 300.40485089 -758.08333412 -1229.31658605 471.23325193 -912.64184362 454.96336039 2.00596778 29.999989381435 29.999989381435 59.999978762870 -30.069038985507 -2.677104186515 -32.746143172022 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -530.5589 -530.3409 -530.0488 -530.0409 -529.7222 -529.5244 -30.7076 -30.2844 -30.1223 -30.0353 -29.6639 -29.2686 -16.8364 -16.3332 -15.9044 -15.8662 -15.6717 -15.4021 -13.2813 -12.7835 -12.2809 -11.9017 -11.8217 -11.1414 -10.4640 -10.1733 -9.9532 -9.8446 -9.5872 -9.2960 2.5976 3.8964 4.0930 4.3953 5.1451 6.3545 7.3340 7.5852 8.7795 8.9129 9.5026 10.0337 22.2960 22.6422 23.1323 23.6605 24.2081 24.5533 25.1233 25.3930 25.7893 26.0125 26.5049 26.9021 27.3406 27.5599 28.5971 28.9052 29.5463 29.7084 30.8233 31.3486 31.6403 31.9934 32.7846 33.3283 33.8141 34.3352 35.1690 36.1978 37.6977 38.4661 46.3816 47.4495 48.1391 48.2438 48.4866 48.5881 48.6523 48.6856 48.8445 48.8829 48.9070 48.9721 49.2358 49.2880 49.3996 49.5864 49.9329 51.2307 52.2437 52.9883 53.7024 53.8407 54.3441 55.1639 66.7692 67.7161 68.9046 69.2819 69.6832 70.3914 73.2914 73.7939 74.7778 74.9925 75.1516 76.7842 687.2381 688.6907 691.6599 694.0218 694.5115 696.5871 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.867209 0.420889 0.444705 0.417886 0.434988 0.445747 -0.891855 0.429074 -0.866218 0.448824 0.466646 0.416613 -0.899961 0.454123 -0.881979 0.458265 -0.860453 0.429914 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8672 0.5791 0.5553 0.5821 0.5650 0.5543 8.8919 0.5709 8.8662 0.5512 0.5334 0.5834 8.9000 0.5459 8.8820 0.5417 8.8605 0.5701 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 -0.8672 0.4209 0.4447 0.4179 0.4350 0.4457 -0.8919 0.4291 -0.8662 0.4488 0.4666 0.4166 -0.9000 0.4541 -0.8820 0.4583 -0.8605 0.4299 1.6463 0.8046 0.8181 0.8061 0.8264 0.8191 1.6585 0.7987 1.6583 0.8221 0.8077 0.8065 1.6535 0.8180 1.6472 0.8180 1.6754 0.8037 1.6463 0.8046 0.8181 0.8061 0.8264 0.8191 1.6585 0.7987 1.6583 0.8221 0.8077 0.8065 1.6535 0.8180 1.6472 0.8180 1.6754 0.8037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8036 0.7015 0.1107 0.8050 0.7274 0.1092 0.7092 0.7947 0.6093 0.6745 0.8069 0.1466 0.1465 0.1950 0.6729 0.2046 0.6130 0.7862 0 1 0 2 2 6 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005978914 -457.636690453400 -1.80601 0.23751 -1.56850 1.13514 -0.13052 1.00462 0.54434 0.00939 0.55372 1.94321 4.93924