Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8198,1.7396,-.3939;-1.0567,2.2993,-.1205;-2.5228,2.3392,-.6468;.4848,.1285,1.0286;-1.1899,-.4145,1.463;-1.2279,-1.2179,.927;-.1776,-.0792,-1.8988;.547,.1861,-1.3108;-1.6809,.2491,.9581;-.8926,.5246,-1.6445;1.3098,.4228,.5893;1.8631,-.3782,.5564;-.5226,-2.3829,-.6296;-.4512,-1.5876,-1.2164;-.8981,-3.0857,-1.1621;2.0921,-2.2582,.4398;2.0385,-2.6385,1.3191;1.2371,-2.4668,.0232;.4529,2.988,.3829;1.0054,2.1827,.4148;.4463,3.3223,1.2821; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.3222336481 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 3.494e-02 Time for diagonalization 0.005 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 0.016 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8198,1.7396,-.3939;-1.0567,2.2993,-.1205;-2.5228,2.3392,-.6468;.4848,.1285,1.0286;-1.1899,-.4145,1.463;-1.2279,-1.2179,.927;-.1776,-.0792,-1.8988;.547,.1861,-1.3108;-1.6809,.2491,.9581;-.8926,.5246,-1.6445;1.3098,.4228,.5893;1.8631,-.3782,.5564;-.5226,-2.3829,-.6296;-.4512,-1.5876,-1.2164;-.8981,-3.0857,-1.1621;2.0921,-2.2582,.4398;2.0385,-2.6385,1.3191;1.2371,-2.4668,.0232;.4529,2.988,.3829;1.0054,2.1827,.4148;.4463,3.3223,1.2821; -533.96695475 394.32223365 -928.28918840 -1521.68304157 593.39385318 -1064.70342953 530.73647478 2.00608679 35.000065260239 35.000065260239 70.000130520478 -35.070970475072 -3.122926235249 -38.193896710321 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4980 -530.3889 -530.3645 -530.0473 -530.0233 -529.9257 -529.8228 -30.6945 -30.4919 -30.2279 -30.0413 -29.9510 -29.8991 -29.4687 -16.6790 -16.4872 -16.2620 -15.8787 -15.7590 -15.6997 -15.5169 -13.3506 -12.8744 -12.6344 -12.1048 -12.0396 -11.9054 -11.3210 -10.3764 -10.2677 -10.1783 -10.0284 -9.7853 -9.7337 -9.5896 2.5344 3.4392 4.0771 4.3723 5.2236 5.5991 6.4297 7.4360 7.9044 8.0657 8.2972 8.8164 8.9413 9.2723 22.1081 22.6601 23.2150 23.6059 23.7974 23.9476 24.6412 25.0262 25.2638 25.9936 26.1006 26.4419 26.7749 27.2212 27.6674 27.8634 28.2454 29.0291 29.2667 29.6262 29.8538 30.6444 30.8941 31.5100 32.2000 32.4032 32.9198 32.9703 33.9005 34.8272 35.8562 36.1750 37.1356 37.9999 38.6280 45.1301 47.3689 47.9837 48.2484 48.2743 48.4060 48.4750 48.5417 48.5944 48.6975 48.7910 48.8517 48.9208 49.0003 49.2357 49.2691 49.3520 49.5834 49.9523 50.3672 51.1289 51.9762 52.6115 53.4161 53.9547 54.2528 54.8672 56.1198 66.2153 66.8440 67.0373 67.7411 69.2280 69.4935 70.3716 72.5056 73.0177 73.5087 73.8799 74.3112 74.8133 75.1951 685.6820 689.1784 691.1093 692.1589 693.4363 694.0393 696.0426 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.882690 0.455628 0.427461 0.436455 -0.871435 0.434911 -0.873609 0.433271 0.437962 0.442593 -0.924124 0.455283 -0.885934 0.457229 0.426718 -0.858330 0.415840 0.442559 -0.859724 0.466748 0.423187 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8827 0.5444 0.5725 0.5635 8.8714 0.5651 8.8736 0.5667 0.5620 0.5574 8.9241 0.5447 8.8859 0.5428 0.5733 8.8583 0.5842 0.5574 8.8597 0.5333 0.5768 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8827 0.4556 0.4275 0.4365 -0.8714 0.4349 -0.8736 0.4333 0.4380 0.4426 -0.9241 0.4553 -0.8859 0.4572 0.4267 -0.8583 0.4158 0.4426 -0.8597 0.4667 0.4232 1.6609 0.8173 0.7997 0.8372 1.6662 0.8215 1.6761 0.8278 0.8196 0.8194 1.6403 0.8152 1.6597 0.8160 0.8004 1.6591 0.8072 0.8239 1.6787 0.7994 0.8016 1.6609 0.8173 0.7997 0.8372 1.6662 0.8215 1.6761 0.8278 0.8196 0.8194 1.6403 0.8152 1.6597 0.8160 0.8004 1.6591 0.8072 0.8239 1.6787 0.7994 0.8016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6520 0.7968 0.1623 0.1519 0.6782 0.7415 0.7347 0.7277 0.7237 0.1812 0.1011 0.6941 0.1149 0.1182 0.6316 0.7971 0.1181 0.8083 0.7038 0.6831 0.8021 0 1 0 2 1 18 3 4 3 10 4 5 4 8 6 7 6 9 6 13 7 10 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007764982 -533.914378753422 -1.16340 0.11787 -1.04552 -0.14511 0.12657 -0.01854 0.41827 -0.10017 0.31810 1.09300 2.77819 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.819,1.7413,-.3944;-1.0568,2.301,-.1183;-2.5221,2.3399,-.6498;.4832,.128,1.0306;-1.1907,-.415,1.4622;-1.2282,-1.2164,.9235;-.179,-.0795,-1.8984;.5465,.1871,-1.3124;-1.6798,.2504,.9582;-.8937,.5237,-1.6415;1.3077,.4216,.5901;1.8611,-.3795,.5599;-.5203,-2.3824,-.6292;-.4547,-1.5846,-1.2139;-.8956,-3.0854,-1.1615;2.0932,-2.2573,.439;2.0432,-2.6395,1.3169;1.2374,-2.4657,.0243;.4535,2.986,.3813;1.0044,2.1797,.414;.4469,3.3197,1.2803; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.4392358662 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 3.486e-02 Time for diagonalization 0.005 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 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.819,1.7413,-.3944;-1.0568,2.301,-.1183;-2.5221,2.3399,-.6498;.4832,.128,1.0306;-1.1907,-.415,1.4622;-1.2282,-1.2164,.9235;-.179,-.0795,-1.8984;.5465,.1871,-1.3124;-1.6798,.2504,.9582;-.8937,.5237,-1.6415;1.3077,.4216,.5901;1.8611,-.3795,.5599;-.5203,-2.3824,-.6292;-.4547,-1.5846,-1.2139;-.8956,-3.0854,-1.1615;2.0932,-2.2573,.439;2.0432,-2.6395,1.3169;1.2374,-2.4657,.0243;.4535,2.986,.3813;1.0044,2.1797,.414;.4469,3.3197,1.2803; -533.96703164 394.43923587 -928.40626751 -1521.91336012 593.50709261 -1064.70871807 530.74168642 2.00607705 35.000063007570 35.000063007570 70.000126015141 -35.071621735241 -3.123067119971 -38.194688855212 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4973 -530.3876 -530.3693 -530.0483 -530.0189 -529.9287 -529.8250 -30.6982 -30.4929 -30.2306 -30.0453 -29.9560 -29.9010 -29.4704 -16.6833 -16.4884 -16.2668 -15.8855 -15.7608 -15.7001 -15.5168 -13.3542 -12.8767 -12.6360 -12.1074 -12.0446 -11.9033 -11.3222 -10.3759 -10.2658 -10.1823 -10.0330 -9.7858 -9.7364 -9.5894 2.5361 3.4421 4.0788 4.3769 5.2256 5.6020 6.4338 7.4422 7.9104 8.0698 8.3026 8.8229 8.9508 9.2813 22.1073 22.6507 23.2144 23.6008 23.7994 23.9493 24.6385 25.0138 25.2644 25.9991 26.0942 26.4415 26.7711 27.2274 27.6706 27.8651 28.2425 29.0273 29.2692 29.6231 29.8692 30.6481 30.9060 31.5126 32.2122 32.4033 32.9252 32.9793 33.9191 34.8322 35.8667 36.1793 37.1521 37.9973 38.6246 45.1377 47.3717 47.9811 48.2445 48.2697 48.4089 48.4744 48.5409 48.5929 48.6938 48.7898 48.8516 48.9208 48.9956 49.2389 49.2688 49.3503 49.5741 49.9501 50.3642 51.1340 51.9747 52.6160 53.4201 53.9488 54.2518 54.8728 56.1139 66.2180 66.8514 67.0581 67.7763 69.2399 69.4969 70.3911 72.5107 73.0154 73.5203 73.9016 74.3292 74.8502 75.2136 685.6854 689.1919 691.1131 692.1758 693.4505 694.0575 696.0577 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.882883 0.455705 0.427532 0.436446 -0.871378 0.434893 -0.873379 0.433454 0.437849 0.442555 -0.924461 0.455334 -0.886068 0.457224 0.426762 -0.858521 0.415873 0.442788 -0.859739 0.466833 0.423178 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8829 0.5443 0.5725 0.5636 8.8714 0.5651 8.8734 0.5665 0.5622 0.5574 8.9245 0.5447 8.8861 0.5428 0.5732 8.8585 0.5841 0.5572 8.8597 0.5332 0.5768 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8829 0.4557 0.4275 0.4364 -0.8714 0.4349 -0.8734 0.4335 0.4378 0.4426 -0.9245 0.4553 -0.8861 0.4572 0.4268 -0.8585 0.4159 0.4428 -0.8597 0.4668 0.4232 1.6607 0.8172 0.7996 0.8372 1.6663 0.8216 1.6767 0.8275 0.8197 0.8195 1.6399 0.8152 1.6596 0.8160 0.8004 1.6591 0.8072 0.8237 1.6789 0.7994 0.8015 1.6607 0.8172 0.7996 0.8372 1.6663 0.8216 1.6767 0.8275 0.8197 0.8195 1.6399 0.8152 1.6596 0.8160 0.8004 1.6591 0.8072 0.8237 1.6789 0.7994 0.8015 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6515 0.7967 0.1627 0.1521 0.6781 0.7413 0.7348 0.7280 0.7235 0.1817 0.1006 0.6938 0.1152 0.1186 0.6310 0.7971 0.1182 0.8082 0.7035 0.6827 0.8021 0 1 0 2 1 18 3 4 3 10 4 5 4 8 6 7 6 9 6 13 7 10 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007769246 -533.914397443592 -1.16447 0.11882 -1.04565 -0.14236 0.12602 -0.01634 0.42358 -0.10229 0.32130 1.09402 2.78077 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8183,1.7467,-.3908;-1.0533,2.3066,-.1218;-2.5198,2.3418,-.6594;.4779,.1239,1.0355;-1.1941,-.4152,1.4601;-1.2301,-1.2128,.9162;-.1879,-.0795,-1.8964;.5427,.1884,-1.3177;-1.6805,.2531,.9578;-.8991,.5238,-1.6294;1.3033,.4197,.5985;1.8544,-.383,.5637;-.5193,-2.377,-.6252;-.4468,-1.5807,-1.2126;-.8879,-3.0835,-1.1575;2.0955,-2.2534,.437;2.0572,-2.6449,1.3094;1.2374,-2.4608,.0272;.4549,2.9791,.3778;1.0016,2.1699,.4119;.4493,3.311,1.2766; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7858642500 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 3.461e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.020 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8183,1.7467,-.3908;-1.0533,2.3066,-.1218;-2.5198,2.3418,-.6594;.4779,.1239,1.0355;-1.1941,-.4152,1.4601;-1.2301,-1.2128,.9162;-.1879,-.0795,-1.8964;.5427,.1884,-1.3177;-1.6805,.2531,.9578;-.8991,.5238,-1.6294;1.3033,.4197,.5985;1.8544,-.383,.5637;-.5193,-2.377,-.6252;-.4468,-1.5807,-1.2126;-.8879,-3.0835,-1.1575;2.0955,-2.2534,.437;2.0572,-2.6449,1.3094;1.2374,-2.4608,.0272;.4549,2.9791,.3778;1.0016,2.1699,.4119;.4493,3.311,1.2766; -533.96721639 394.78586425 -928.75308064 -1522.59642123 593.84334059 -1064.71665257 530.74943618 2.00606271 35.000052251983 35.000052251983 70.000104503966 -35.072859641799 -3.123454691148 -38.196314332947 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4922 -530.3901 -530.3610 -530.0757 -530.0195 -529.9189 -529.8117 -30.7033 -30.5005 -30.2291 -30.0578 -29.9582 -29.9128 -29.4648 -16.6918 -16.5019 -16.2684 -15.9113 -15.7591 -15.7084 -15.5065 -13.3639 -12.8868 -12.6373 -12.1204 -12.0391 -11.9068 -11.3188 -10.3741 -10.2686 -10.1798 -10.0385 -9.7921 -9.7399 -9.5859 2.5417 3.4481 4.0887 4.3852 5.2205 5.6143 6.4528 7.4561 7.9039 8.0882 8.3233 8.8611 8.9907 9.3060 22.1042 22.6221 23.2153 23.5780 23.8038 23.9410 24.6379 24.9790 25.2530 26.0002 26.0812 26.4481 26.7607 27.2342 27.6688 27.8609 28.2508 29.0217 29.3095 29.6278 29.9110 30.6675 30.9182 31.5236 32.2315 32.4384 32.9411 33.0012 33.9922 34.8444 35.8938 36.2260 37.1805 37.9511 38.6197 45.1621 47.3724 47.9802 48.2349 48.2640 48.4249 48.4731 48.5434 48.5935 48.6928 48.7872 48.8322 48.9231 48.9875 49.2459 49.2680 49.3430 49.5799 49.9473 50.3639 51.1302 51.9818 52.6428 53.4298 53.9363 54.2344 54.8724 56.1184 66.2140 66.8846 67.1174 67.8375 69.2953 69.5259 70.4536 72.5461 73.0508 73.5528 73.9114 74.3914 74.9077 75.3107 685.7004 689.2394 691.1220 692.2155 693.5124 694.1119 696.1088 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.883452 0.456272 0.427685 0.436490 -0.871596 0.435183 -0.872824 0.433123 0.437967 0.442772 -0.925599 0.455326 -0.886400 0.457703 0.426914 -0.858877 0.416416 0.442648 -0.860203 0.467116 0.423336 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8835 0.5437 0.5723 0.5635 8.8716 0.5648 8.8728 0.5669 0.5620 0.5572 8.9256 0.5447 8.8864 0.5423 0.5731 8.8589 0.5836 0.5574 8.8602 0.5329 0.5767 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8835 0.4563 0.4277 0.4365 -0.8716 0.4352 -0.8728 0.4331 0.4380 0.4428 -0.9256 0.4553 -0.8864 0.4577 0.4269 -0.8589 0.4164 0.4426 -0.8602 0.4671 0.4233 1.6604 0.8167 0.7996 0.8372 1.6665 0.8216 1.6775 0.8273 0.8196 0.8198 1.6382 0.8155 1.6599 0.8153 0.8003 1.6591 0.8067 0.8240 1.6789 0.7994 0.8014 1.6604 0.8167 0.7996 0.8372 1.6665 0.8216 1.6775 0.8273 0.8196 0.8198 1.6382 0.8155 1.6599 0.8153 0.8003 1.6591 0.8067 0.8240 1.6789 0.7994 0.8014 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6497 0.7964 0.1638 0.1530 0.6774 0.7403 0.7349 0.7296 0.7219 0.1825 0.6930 0.1166 0.1196 0.6296 0.7969 0.1190 0.8078 0.7029 0.6814 0.8020 0 1 0 2 1 18 3 4 3 10 4 5 4 8 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007782192 -533.914405822532 -1.13631 0.11272 -1.02359 -0.15646 0.12601 -0.03045 0.39796 -0.10108 0.29688 1.06620 2.71008 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8174,1.746,-.3929;-1.053,2.3053,-.1203;-2.5184,2.3418,-.6607;.4774,.1239,1.0361;-1.1951,-.4147,1.4601;-1.2314,-1.2138,.9179;-.1885,-.079,-1.8961;.5428,.1887,-1.3181;-1.6833,.2524,.9578;-.8994,.5253,-1.6298;1.3037,.4198,.6003;1.8549,-.3829,.5647;-.5177,-2.3766,-.6256;-.4505,-1.5796,-1.2127;-.8879,-3.0833,-1.1565;2.0959,-2.2518,.4361;2.0603,-2.6458,1.3085;1.2377,-2.4609,.0271;.4555,2.9783,.377;1.0018,2.1686,.4121;.4497,3.3114,1.2759; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7974212804 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 3.463e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8174,1.746,-.3929;-1.053,2.3053,-.1203;-2.5184,2.3418,-.6607;.4774,.1239,1.0361;-1.1951,-.4147,1.4601;-1.2314,-1.2138,.9179;-.1885,-.079,-1.8961;.5428,.1887,-1.3181;-1.6833,.2524,.9578;-.8994,.5253,-1.6298;1.3037,.4198,.6003;1.8549,-.3829,.5647;-.5177,-2.3766,-.6256;-.4505,-1.5796,-1.2127;-.8879,-3.0833,-1.1565;2.0959,-2.2518,.4361;2.0603,-2.6458,1.3085;1.2377,-2.4609,.0271;.4555,2.9783,.377;1.0018,2.1686,.4121;.4497,3.3114,1.2759; -533.96723777 394.79742128 -928.76465905 -1522.62835474 593.86369569 -1064.71179114 530.74455337 2.00607201 35.000053147583 35.000053147583 70.000106295166 -35.072273790256 -3.123433581146 -38.195707371402 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4914 -530.3869 -530.3587 -530.0712 -530.0184 -529.9214 -529.8037 -30.7000 -30.4964 -30.2248 -30.0504 -29.9539 -29.9071 -29.4571 -16.6892 -16.4973 -16.2645 -15.9052 -15.7583 -15.7056 -15.5020 -13.3608 -12.8835 -12.6357 -12.1138 -12.0361 -11.9025 -11.3130 -10.3719 -10.2658 -10.1775 -10.0341 -9.7875 -9.7372 -9.5816 2.5438 3.4490 4.0883 4.3827 5.2215 5.6071 6.4574 7.4559 7.9048 8.0837 8.3277 8.8613 8.9951 9.3095 22.0981 22.6265 23.2105 23.5800 23.8054 23.9417 24.6383 24.9816 25.2523 25.9910 26.0793 26.4421 26.7614 27.2286 27.6657 27.8635 28.2567 29.0218 29.3055 29.6272 29.9191 30.6694 30.9214 31.5344 32.2344 32.4320 32.9309 32.9980 33.9862 34.8508 35.8999 36.1971 37.1886 37.9502 38.6280 45.1627 47.3763 47.9847 48.2367 48.2685 48.4253 48.4806 48.5461 48.5956 48.6949 48.7924 48.8387 48.9252 48.9884 49.2501 49.2721 49.3458 49.5901 49.9512 50.3637 51.1245 51.9913 52.6378 53.4287 53.9376 54.2352 54.8709 56.1192 66.2099 66.8663 67.1194 67.8287 69.3026 69.5307 70.4554 72.5317 73.0385 73.5417 73.9063 74.3914 74.9168 75.3196 685.6994 689.2421 691.1089 692.2155 693.5204 694.1159 696.1078 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.883453 0.456208 0.427664 0.436556 -0.871446 0.435123 -0.872934 0.433089 0.437931 0.442941 -0.925680 0.455431 -0.886368 0.457734 0.426789 -0.858895 0.416274 0.442847 -0.860193 0.467160 0.423221 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8835 0.5438 0.5723 0.5634 8.8714 0.5649 8.8729 0.5669 0.5621 0.5571 8.9257 0.5446 8.8864 0.5423 0.5732 8.8589 0.5837 0.5572 8.8602 0.5328 0.5768 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8835 0.4562 0.4277 0.4366 -0.8714 0.4351 -0.8729 0.4331 0.4379 0.4429 -0.9257 0.4554 -0.8864 0.4577 0.4268 -0.8589 0.4163 0.4428 -0.8602 0.4672 0.4232 1.6605 0.8168 0.7996 0.8371 1.6666 0.8216 1.6774 0.8273 0.8196 0.8197 1.6381 0.8154 1.6598 0.8153 0.8004 1.6590 0.8069 0.8238 1.6790 0.7994 0.8015 1.6605 0.8168 0.7996 0.8371 1.6666 0.8216 1.6774 0.8273 0.8196 0.8197 1.6381 0.8154 1.6598 0.8153 0.8004 1.6590 0.8069 0.8238 1.6790 0.7994 0.8015 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6495 0.7964 0.1641 0.1528 0.6775 0.7404 0.7350 0.7298 0.7215 0.1825 0.6928 0.1169 0.1197 0.6295 0.7970 0.1190 0.8079 0.7027 0.6811 0.8021 0 1 0 2 1 18 3 4 3 10 4 5 4 8 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007781191 -533.914415123511 -1.14212 0.11375 -1.02837 -0.16066 0.12610 -0.03457 0.40293 -0.10208 0.30085 1.07204 2.72490 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8164,1.7446,-.3968;-1.0507,2.3015,-.1215;-2.5139,2.3434,-.6658;.4751,.1256,1.0397;-1.1993,-.4148,1.4625;-1.2327,-1.2157,.922;-.1912,-.077,-1.8957;.5424,.1887,-1.32;-1.6874,.251,.958;-.9011,.5285,-1.6283;1.3024,.4192,.6036;1.8546,-.3831,.5707;-.5163,-2.3764,-.6255;-.4548,-1.5784,-1.2118;-.888,-3.0827,-1.1558;2.0984,-2.2491,.4318;2.0679,-2.6466,1.3043;1.238,-2.4579,.026;.457,2.9753,.3756;1.0022,2.1642,.4143;.4508,3.3127,1.2737; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7808614410 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 3.467e-02 Time for diagonalization 0.005 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 0.013 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8164,1.7446,-.3968;-1.0507,2.3015,-.1215;-2.5139,2.3434,-.6658;.4751,.1256,1.0397;-1.1993,-.4148,1.4625;-1.2327,-1.2157,.922;-.1912,-.077,-1.8957;.5424,.1887,-1.32;-1.6874,.251,.958;-.9011,.5285,-1.6283;1.3024,.4192,.6036;1.8546,-.3831,.5707;-.5163,-2.3764,-.6255;-.4548,-1.5784,-1.2118;-.888,-3.0827,-1.1558;2.0984,-2.2491,.4318;2.0679,-2.6466,1.3043;1.238,-2.4579,.026;.457,2.9753,.3756;1.0022,2.1642,.4143;.4508,3.3127,1.2737; -533.96725985 394.78086144 -928.74812129 -1522.60414552 593.85602424 -1064.70384813 530.73658828 2.00608715 35.000053246589 35.000053246589 70.000106493179 -35.071226434660 -3.123373518721 -38.194599953381 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4932 -530.3874 -530.3585 -530.0621 -530.0237 -529.9258 -529.8049 -30.6968 -30.4914 -30.2206 -30.0416 -29.9489 -29.8994 -29.4524 -16.6879 -16.4923 -16.2617 -15.8982 -15.7591 -15.7039 -15.5024 -13.3586 -12.8815 -12.6343 -12.1062 -12.0308 -11.8994 -11.3083 -10.3713 -10.2644 -10.1742 -10.0313 -9.7866 -9.7350 -9.5797 2.5430 3.4474 4.0846 4.3757 5.2208 5.5966 6.4619 7.4526 7.9067 8.0800 8.3305 8.8516 8.9966 9.3109 22.0904 22.6328 23.2055 23.5838 23.8156 23.9376 24.6372 24.9912 25.2553 25.9727 26.0743 26.4324 26.7625 27.2170 27.6583 27.8653 28.2691 29.0066 29.2959 29.6150 29.9237 30.6726 30.9233 31.5459 32.2409 32.4242 32.9222 32.9863 33.9613 34.8517 35.8998 36.1876 37.1937 37.9465 38.6347 45.1574 47.3822 47.9884 48.2386 48.2734 48.4218 48.4862 48.5475 48.5966 48.6969 48.7980 48.8466 48.9273 48.9926 49.2529 49.2733 49.3534 49.5909 49.9546 50.3692 51.1166 51.9901 52.6332 53.4249 53.9343 54.2422 54.8720 56.1174 66.2126 66.8446 67.1312 67.8187 69.2811 69.5382 70.4391 72.5125 73.0338 73.5316 73.9053 74.3839 74.9060 75.3131 685.6927 689.2501 691.0901 692.2218 693.5327 694.1155 696.0924 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.883399 0.456110 0.427745 0.436522 -0.871206 0.435046 -0.873239 0.433072 0.437915 0.443229 -0.925823 0.455539 -0.886291 0.457711 0.426783 -0.858816 0.416057 0.443069 -0.860389 0.467276 0.423090 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8834 0.5439 0.5723 0.5635 8.8712 0.5650 8.8732 0.5669 0.5621 0.5568 8.9258 0.5445 8.8863 0.5423 0.5732 8.8588 0.5839 0.5569 8.8604 0.5327 0.5769 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8834 0.4561 0.4277 0.4365 -0.8712 0.4350 -0.8732 0.4331 0.4379 0.4432 -0.9258 0.4555 -0.8863 0.4577 0.4268 -0.8588 0.4161 0.4431 -0.8604 0.4673 0.4231 1.6609 0.8170 0.7995 0.8370 1.6666 0.8216 1.6771 0.8270 0.8195 0.8196 1.6378 0.8154 1.6598 0.8154 0.8004 1.6592 0.8071 0.8236 1.6788 0.7993 0.8016 1.6609 0.8170 0.7995 0.8370 1.6666 0.8216 1.6771 0.8270 0.8195 0.8196 1.6378 0.8154 1.6598 0.8154 0.8004 1.6592 0.8071 0.8236 1.6788 0.7993 0.8016 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6492 0.7964 0.1001 0.1646 0.1524 0.6778 0.7407 0.7353 0.7305 0.7204 0.1825 0.6923 0.1177 0.1202 0.6296 0.7970 0.1191 0.8080 0.7023 0.6802 0.8022 0 1 0 2 0 9 1 18 3 4 3 10 4 5 4 8 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007779607 -533.914421387623 -1.13766 0.11283 -1.02484 -0.15997 0.12416 -0.03581 0.41154 -0.10371 0.30783 1.07067 2.72143 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.815,1.7448,-.3994;-1.05,2.301,-.1207;-2.5109,2.3446,-.6708;.4737,.1234,1.0427;-1.2022,-.4149,1.4634;-1.2348,-1.2157,.923;-.1934,-.0763,-1.8953;.5418,.1892,-1.3218;-1.6901,.2507,.9587;-.9027,.5294,-1.6259;1.3019,.4199,.6106;1.8526,-.3831,.5683;-.5153,-2.3756,-.6239;-.4556,-1.5773,-1.2101;-.8866,-3.0822,-1.1543;2.1,-2.2467,.4302;2.0719,-2.6482,1.3006;1.2399,-2.4564,.0242;.4579,2.9727,.3745;1.0023,2.161,.4157;.4517,3.3128,1.2714; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.8035218411 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 3.465e-02 Time for diagonalization 0.005 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 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.815,1.7448,-.3994;-1.05,2.301,-.1207;-2.5109,2.3446,-.6708;.4737,.1234,1.0427;-1.2022,-.4149,1.4634;-1.2348,-1.2157,.923;-.1934,-.0763,-1.8953;.5418,.1892,-1.3218;-1.6901,.2507,.9587;-.9027,.5294,-1.6259;1.3019,.4199,.6106;1.8526,-.3831,.5683;-.5153,-2.3756,-.6239;-.4556,-1.5773,-1.2101;-.8866,-3.0822,-1.1543;2.1,-2.2467,.4302;2.0719,-2.6482,1.3006;1.2399,-2.4564,.0242;.4579,2.9727,.3745;1.0023,2.161,.4157;.4517,3.3128,1.2714; -533.96725025 394.80352184 -928.77077209 -1522.64814589 593.87737380 -1064.70521833 530.73796808 2.00608451 35.000050551275 35.000050551275 70.000101102551 -35.071437005430 -3.123412110201 -38.194849115631 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4930 -530.3919 -530.3512 -530.0674 -530.0247 -529.9263 -529.7998 -30.6968 -30.4936 -30.2186 -30.0436 -29.9504 -29.9023 -29.4500 -16.6867 -16.4947 -16.2594 -15.9036 -15.7610 -15.7099 -15.5004 -13.3595 -12.8841 -12.6383 -12.1046 -12.0252 -11.9022 -11.3064 -10.3696 -10.2676 -10.1717 -10.0295 -9.7866 -9.7368 -9.5812 2.5427 3.4477 4.0879 4.3774 5.2154 5.5888 6.4720 7.4517 7.9006 8.0768 8.3412 8.8603 9.0073 9.3136 22.0809 22.6326 23.2056 23.5857 23.8150 23.9321 24.6370 24.9921 25.2506 25.9701 26.0707 26.4292 26.7652 27.2168 27.6502 27.8628 28.2768 29.0027 29.2962 29.6110 29.9330 30.6693 30.9201 31.5511 32.2457 32.4336 32.9181 32.9872 33.9651 34.8567 35.9053 36.1804 37.2043 37.9369 38.6498 45.1593 47.3832 47.9920 48.2348 48.2739 48.4195 48.4882 48.5480 48.5986 48.6960 48.7966 48.8407 48.9276 48.9905 49.2512 49.2735 49.3545 49.6107 49.9527 50.3642 51.1080 51.9953 52.6333 53.4233 53.9345 54.2411 54.8649 56.1203 66.2113 66.8355 67.1580 67.8230 69.3011 69.5403 70.4463 72.5107 73.0407 73.5306 73.9081 74.3959 74.9057 75.3606 685.6939 689.2630 691.0735 692.2257 693.5573 694.1274 696.0927 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.883445 0.456173 0.427737 0.436575 -0.870950 0.435029 -0.873059 0.432625 0.437816 0.443593 -0.926163 0.455614 -0.886269 0.457660 0.426804 -0.858878 0.416257 0.443045 -0.860632 0.467428 0.423039 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8834 0.5438 0.5723 0.5634 8.8710 0.5650 8.8731 0.5674 0.5622 0.5564 8.9262 0.5444 8.8863 0.5423 0.5732 8.8589 0.5837 0.5570 8.8606 0.5326 0.5770 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8834 0.4562 0.4277 0.4366 -0.8710 0.4350 -0.8731 0.4326 0.4378 0.4436 -0.9262 0.4556 -0.8863 0.4577 0.4268 -0.8589 0.4163 0.4430 -0.8606 0.4674 0.4230 1.6610 0.8169 0.7995 0.8370 1.6668 0.8216 1.6773 0.8272 0.8195 0.8195 1.6371 0.8154 1.6599 0.8154 0.8003 1.6593 0.8069 0.8236 1.6786 0.7993 0.8016 1.6610 0.8169 0.7995 0.8370 1.6668 0.8216 1.6773 0.8272 0.8195 0.8195 1.6371 0.8154 1.6599 0.8154 0.8003 1.6593 0.8069 0.8236 1.6786 0.7993 0.8016 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6488 0.7964 0.1009 0.1650 0.1523 0.6779 0.7407 0.7356 0.7317 0.7195 0.1825 0.6919 0.1183 0.1204 0.6297 0.7970 0.1192 0.8079 0.7022 0.6795 0.8022 0 1 0 2 0 9 1 18 3 4 3 10 4 5 4 8 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007779875 -533.914425559179 -1.13571 0.11181 -1.02389 -0.16543 0.12271 -0.04272 0.40030 -0.10243 0.29787 1.06719 2.71259 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8139,1.7456,-.4002;-1.0477,2.3017,-.1246;-2.5078,2.3458,-.6767;.4727,.1224,1.0481;-1.2045,-.4156,1.4645;-1.2383,-1.2159,.9239;-.1968,-.076,-1.8946;.5411,.1911,-1.3258;-1.6929,.2499,.9605;-.9045,.5305,-1.6226;1.3,.4192,.6153;1.8512,-.3833,.5727;-.5154,-2.3746,-.6216;-.454,-1.5772,-1.2085;-.8852,-3.0818,-1.1522;2.1016,-2.2442,.4262;2.0763,-2.6473,1.2951;1.2418,-2.4565,.0213;.4588,2.9701,.3738;1.0013,2.1572,.4169;.4529,3.3121,1.2695; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.8683983701 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 3.462e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 sec 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8139,1.7456,-.4002;-1.0477,2.3017,-.1246;-2.5078,2.3458,-.6767;.4727,.1224,1.0481;-1.2045,-.4156,1.4645;-1.2383,-1.2159,.9239;-.1968,-.076,-1.8946;.5411,.1911,-1.3258;-1.6929,.2499,.9605;-.9045,.5305,-1.6226;1.3,.4192,.6153;1.8512,-.3833,.5727;-.5154,-2.3746,-.6216;-.454,-1.5772,-1.2085;-.8852,-3.0818,-1.1522;2.1016,-2.2442,.4262;2.0763,-2.6473,1.2951;1.2418,-2.4565,.0213;.4588,2.9701,.3738;1.0013,2.1572,.4169;.4529,3.3121,1.2695; -533.96724148 394.86839837 -928.83563985 -1522.78257811 593.94693826 -1064.71180314 530.74456166 2.00607200 35.000051621520 35.000051621520 70.000103243041 -35.072327898235 -3.123506992552 -38.195834890787 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4897 -530.3894 -530.3446 -530.0679 -530.0275 -529.9218 -529.7894 -30.6957 -30.4931 -30.2173 -30.0475 -29.9508 -29.9018 -29.4472 -16.6845 -16.4936 -16.2566 -15.9095 -15.7588 -15.7101 -15.4980 -13.3595 -12.8842 -12.6358 -12.1047 -12.0218 -11.9041 -11.3021 -10.3674 -10.2667 -10.1672 -10.0291 -9.7885 -9.7339 -9.5739 2.5475 3.4516 4.0934 4.3824 5.2162 5.5878 6.4825 7.4568 7.8953 8.0786 8.3501 8.8750 9.0211 9.3250 22.0737 22.6304 23.2012 23.5875 23.8213 23.9314 24.6378 24.9948 25.2499 25.9721 26.0683 26.4304 26.7693 27.2250 27.6463 27.8726 28.2883 28.9977 29.3071 29.6055 29.9456 30.6796 30.9230 31.5626 32.2516 32.4435 32.9213 32.9864 33.9752 34.8635 35.9138 36.1797 37.2061 37.9123 38.6358 45.1706 47.3903 47.9945 48.2343 48.2763 48.4229 48.4849 48.5507 48.6008 48.6970 48.7955 48.8388 48.9294 48.9908 49.2541 49.2731 49.3528 49.6097 49.9563 50.3715 51.1025 51.9953 52.6393 53.4284 53.9338 54.2399 54.8632 56.1084 66.2110 66.8337 67.1875 67.8369 69.3113 69.5476 70.4585 72.5310 73.0631 73.5464 73.9181 74.4132 74.9227 75.3973 685.7048 689.2810 691.0600 692.2224 693.5744 694.1417 696.0891 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.883423 0.456317 0.427629 0.436813 -0.870971 0.435148 -0.873055 0.432564 0.437833 0.443742 -0.926480 0.455549 -0.886164 0.457828 0.426668 -0.858958 0.416377 0.443045 -0.861064 0.467499 0.423105 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8834 0.5437 0.5724 0.5632 8.8710 0.5649 8.8731 0.5674 0.5622 0.5563 8.9265 0.5445 8.8862 0.5422 0.5733 8.8590 0.5836 0.5570 8.8611 0.5325 0.5769 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8834 0.4563 0.4276 0.4368 -0.8710 0.4351 -0.8731 0.4326 0.4378 0.4437 -0.9265 0.4555 -0.8862 0.4578 0.4267 -0.8590 0.4164 0.4430 -0.8611 0.4675 0.4231 1.6611 0.8168 0.7996 0.8368 1.6667 0.8215 1.6772 0.8269 0.8193 0.8196 1.6364 0.8155 1.6601 0.8153 0.8004 1.6593 0.8068 0.8236 1.6781 0.7994 0.8016 1.6611 0.8168 0.7996 0.8368 1.6667 0.8215 1.6772 0.8269 0.8193 0.8196 1.6364 0.8155 1.6601 0.8153 0.8004 1.6593 0.8068 0.8236 1.6781 0.7994 0.8016 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6484 0.7965 0.1018 0.1652 0.1519 0.6781 0.7407 0.7361 0.7328 0.7187 0.1823 0.6919 0.1190 0.1206 0.6297 0.7971 0.1193 0.8078 0.7022 0.6789 0.8021 0 1 0 2 0 9 1 18 3 4 3 10 4 5 4 8 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007779532 -533.914431399697 -1.12555 0.10965 -1.01590 -0.16665 0.12063 -0.04602 0.39182 -0.10090 0.29092 1.05773 2.68854 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8131,1.7466,-.4032;-1.0458,2.301,-.1262;-2.5035,2.3486,-.6845;.4701,.1221,1.053;-1.2092,-.417,1.4677;-1.2396,-1.2162,.9254;-.2004,-.0755,-1.8948;.5403,.1906,-1.3298;-1.6945,.2493,.9621;-.9063,.5313,-1.6182;1.2989,.419,.6236;1.8488,-.3842,.5783;-.5153,-2.3747,-.6204;-.4542,-1.5767,-1.2064;-.8849,-3.0814,-1.1518;2.1046,-2.2424,.4203;2.0841,-2.6473,1.2884;1.2426,-2.4533,.0197;.4603,2.9677,.3723;.9997,2.1527,.419;.4544,3.313,1.2666; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7741046113 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 3.458e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8131,1.7466,-.4032;-1.0458,2.301,-.1262;-2.5035,2.3486,-.6845;.4701,.1221,1.053;-1.2092,-.417,1.4677;-1.2396,-1.2162,.9254;-.2004,-.0755,-1.8948;.5403,.1906,-1.3298;-1.6945,.2493,.9621;-.9063,.5313,-1.6182;1.2989,.419,.6236;1.8488,-.3842,.5783;-.5153,-2.3747,-.6204;-.4542,-1.5767,-1.2064;-.8849,-3.0814,-1.1518;2.1046,-2.2424,.4203;2.0841,-2.6473,1.2884;1.2426,-2.4533,.0197;.4603,2.9677,.3723;.9997,2.1527,.419;.4544,3.313,1.2666; -533.96717092 394.77410461 -928.74127553 -1522.58273031 593.84145478 -1064.71176413 530.74459321 2.00607181 35.000050401061 35.000050401061 70.000100802123 -35.072322137775 -3.123466138597 -38.195788276372 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4937 -530.3953 -530.3419 -530.0771 -530.0318 -529.9276 -529.7901 -30.6989 -30.4975 -30.2194 -30.0522 -29.9563 -29.9082 -29.4512 -16.6887 -16.4993 -16.2581 -15.9146 -15.7633 -15.7170 -15.5002 -13.3625 -12.8904 -12.6391 -12.1095 -12.0197 -11.9083 -11.3074 -10.3697 -10.2713 -10.1678 -10.0328 -9.7939 -9.7402 -9.5790 2.5410 3.4488 4.0922 4.3807 5.2054 5.5763 6.4864 7.4520 7.8882 8.0746 8.3550 8.8724 9.0303 9.3275 22.0723 22.6300 23.2002 23.5852 23.8289 23.9239 24.6365 24.9972 25.2579 25.9679 26.0593 26.4311 26.7719 27.2224 27.6398 27.8695 28.2918 28.9739 29.3010 29.5837 29.9493 30.6748 30.9147 31.5546 32.2601 32.4479 32.9220 32.9794 33.9664 34.8560 35.9067 36.2066 37.2211 37.8967 38.6542 45.1660 47.3909 47.9920 48.2268 48.2741 48.4184 48.4793 48.5463 48.5985 48.6935 48.7920 48.8334 48.9287 48.9887 49.2497 49.2669 49.3506 49.6136 49.9498 50.3667 51.0913 51.9825 52.6425 53.4237 53.9261 54.2406 54.8666 56.1116 66.2187 66.8240 67.2227 67.8523 69.3060 69.5458 70.4539 72.5384 73.0742 73.5507 73.9265 74.4165 74.9208 75.4143 685.7008 689.3025 691.0398 692.2362 693.5998 694.1541 696.0800 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.883516 0.456308 0.427794 0.436532 -0.870591 0.435109 -0.872742 0.432194 0.437695 0.444008 -0.926694 0.455412 -0.886157 0.457788 0.426847 -0.858808 0.416419 0.443016 -0.861338 0.467619 0.423107 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8835 0.5437 0.5722 0.5635 8.8706 0.5649 8.8727 0.5678 0.5623 0.5560 8.9267 0.5446 8.8862 0.5422 0.5732 8.8588 0.5836 0.5570 8.8613 0.5324 0.5769 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8835 0.4563 0.4278 0.4365 -0.8706 0.4351 -0.8727 0.4322 0.4377 0.4440 -0.9267 0.4554 -0.8862 0.4578 0.4268 -0.8588 0.4164 0.4430 -0.8613 0.4676 0.4231 1.6612 0.8169 0.7994 0.8370 1.6670 0.8215 1.6775 0.8268 0.8193 0.8196 1.6355 0.8158 1.6602 0.8153 0.8003 1.6597 0.8068 0.8237 1.6780 0.7994 0.8016 1.6612 0.8169 0.7994 0.8370 1.6670 0.8215 1.6775 0.8268 0.8193 0.8196 1.6355 0.8158 1.6602 0.8153 0.8003 1.6597 0.8068 0.8237 1.6780 0.7994 0.8016 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6480 0.7963 0.1030 0.1656 0.1517 0.6785 0.7407 0.7366 0.7343 0.7175 0.1822 0.6916 0.1197 0.1212 0.6298 0.7970 0.1195 0.8077 0.7021 0.6782 0.8021 0 1 0 2 0 9 1 18 3 4 3 10 4 5 4 8 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007776999 -533.914438334206 -1.11580 0.10701 -1.00879 -0.16446 0.11791 -0.04655 0.38662 -0.10178 0.28484 1.04926 2.66702 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8118,1.7467,-.4056;-1.0445,2.3007,-.1275;-2.5004,2.3492,-.6901;.4692,.1219,1.059;-1.212,-.4179,1.4695;-1.2414,-1.2174,.9273;-.2024,-.0755,-1.8947;.5409,.191,-1.3335;-1.6976,.248,.9635;-.9067,.5327,-1.6162;1.2977,.4195,.6294;1.8473,-.3838,.5798;-.5152,-2.3752,-.6196;-.4569,-1.5766,-1.2052;-.8853,-3.0818,-1.1508;2.1062,-2.2398,.4169;2.0895,-2.6488,1.2837;1.2436,-2.4518,.0177;.4612,2.9661,.3715;1.0004,2.1509,.4213;.4552,3.315,1.2647; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7176622189 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 3.459e-02 Time for diagonalization 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8118,1.7467,-.4056;-1.0445,2.3007,-.1275;-2.5004,2.3492,-.6901;.4692,.1219,1.059;-1.212,-.4179,1.4695;-1.2414,-1.2174,.9273;-.2024,-.0755,-1.8947;.5409,.191,-1.3335;-1.6976,.248,.9635;-.9067,.5327,-1.6162;1.2977,.4195,.6294;1.8473,-.3838,.5798;-.5152,-2.3752,-.6196;-.4569,-1.5766,-1.2052;-.8853,-3.0818,-1.1508;2.1062,-2.2398,.4169;2.0895,-2.6488,1.2837;1.2436,-2.4518,.0177;.4612,2.9661,.3715;1.0004,2.1509,.4213;.4552,3.315,1.2647; -533.96711897 394.71766222 -928.68478119 -1522.47624481 593.79146362 -1064.70799280 530.74087383 2.00607876 35.000052904156 35.000052904156 70.000105808312 -35.071942232110 -3.123413855235 -38.195356087345 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4920 -530.3959 -530.3347 -530.0766 -530.0308 -529.9254 -529.7810 -30.6954 -30.4949 -30.2149 -30.0477 -29.9523 -29.9058 -29.4447 -16.6849 -16.4965 -16.2533 -15.9115 -15.7608 -15.7181 -15.4953 -13.3598 -12.8891 -12.6367 -12.1054 -12.0139 -11.9064 -11.3023 -10.3672 -10.2704 -10.1635 -10.0305 -9.7911 -9.7383 -9.5732 2.5418 3.4495 4.0929 4.3792 5.2010 5.5672 6.4930 7.4504 7.8832 8.0701 8.3611 8.8761 9.0359 9.3307 22.0660 22.6344 23.1989 23.5876 23.8359 23.9220 24.6361 25.0026 25.2570 25.9594 26.0569 26.4298 26.7766 27.2196 27.6348 27.8717 28.2997 28.9667 29.2961 29.5734 29.9574 30.6734 30.9129 31.5590 32.2636 32.4494 32.9155 32.9775 33.9553 34.8564 35.9071 36.2001 37.2237 37.8845 38.6489 45.1687 47.3957 47.9970 48.2266 48.2778 48.4199 48.4828 48.5492 48.6016 48.6951 48.7937 48.8355 48.9312 48.9903 49.2500 49.2700 49.3532 49.6230 49.9538 50.3712 51.0852 51.9874 52.6425 53.4234 53.9268 54.2415 54.8651 56.0995 66.2157 66.8051 67.2380 67.8462 69.3077 69.5536 70.4521 72.5296 73.0705 73.5438 73.9252 74.4212 74.9171 75.4354 685.7040 689.3115 691.0196 692.2339 693.6118 694.1572 696.0644 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.883510 0.456367 0.427755 0.436629 -0.870351 0.435039 -0.872639 0.432002 0.437603 0.444243 -0.926898 0.455347 -0.886094 0.457812 0.426810 -0.858715 0.416379 0.443052 -0.861498 0.467661 0.423007 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8835 0.5436 0.5722 0.5634 8.8704 0.5650 8.8726 0.5680 0.5624 0.5558 8.9269 0.5447 8.8861 0.5422 0.5732 8.8587 0.5836 0.5569 8.8615 0.5323 0.5770 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8835 0.4564 0.4278 0.4366 -0.8704 0.4350 -0.8726 0.4320 0.4376 0.4442 -0.9269 0.4553 -0.8861 0.4578 0.4268 -0.8587 0.4164 0.4431 -0.8615 0.4677 0.4230 1.6612 0.8168 0.7995 0.8368 1.6671 0.8215 1.6775 0.8266 0.8192 0.8196 1.6348 0.8159 1.6602 0.8153 0.8003 1.6598 0.8068 0.8236 1.6778 0.7994 0.8017 1.6612 0.8168 0.7995 0.8368 1.6671 0.8215 1.6775 0.8266 0.8192 0.8196 1.6348 0.8159 1.6602 0.8153 0.8003 1.6598 0.8068 0.8236 1.6778 0.7994 0.8017 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6478 0.7964 0.1038 0.1658 0.1512 0.6789 0.7409 0.7371 0.7355 0.7167 0.1820 0.6914 0.1203 0.1214 0.6299 0.7970 0.1195 0.8078 0.7020 0.6777 0.8022 0 1 0 2 0 9 1 18 3 4 3 10 4 5 4 8 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007772941 -533.914443014674 -1.11051 0.10568 -1.00483 -0.16542 0.11633 -0.04909 0.38188 -0.10181 0.28007 1.04428 2.65436 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8118,1.7467,-.4056;-1.0445,2.3007,-.1275;-2.5004,2.3492,-.6901;.4692,.1219,1.059;-1.212,-.4179,1.4695;-1.2414,-1.2174,.9273;-.2024,-.0755,-1.8947;.5409,.191,-1.3335;-1.6976,.248,.9635;-.9067,.5327,-1.6162;1.2977,.4195,.6294;1.8473,-.3838,.5798;-.5152,-2.3752,-.6196;-.4569,-1.5766,-1.2052;-.8853,-3.0818,-1.1508;2.1062,-2.2398,.4169;2.0895,-2.6488,1.2837;1.2436,-2.4518,.0177;.4612,2.9661,.3715;1.0004,2.1509,.4213;.4552,3.315,1.2647; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7176622189 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 3.459e-02 Time for diagonalization 0.005 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 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.8118,1.7467,-.4056;-1.0445,2.3007,-.1275;-2.5004,2.3492,-.6901;.4692,.1219,1.059;-1.212,-.4179,1.4695;-1.2414,-1.2174,.9273;-.2024,-.0755,-1.8947;.5409,.191,-1.3335;-1.6976,.248,.9635;-.9067,.5327,-1.6162;1.2977,.4195,.6294;1.8473,-.3838,.5798;-.5152,-2.3752,-.6196;-.4569,-1.5766,-1.2052;-.8853,-3.0818,-1.1508;2.1062,-2.2398,.4169;2.0895,-2.6488,1.2837;1.2436,-2.4518,.0177;.4612,2.9661,.3715;1.0004,2.1509,.4213;.4552,3.315,1.2647; -533.96713509 394.71766222 -928.68479731 -1522.47720578 593.79240847 -1064.70902866 530.74189357 2.00607685 35.000052903817 35.000052903817 70.000105807633 -35.071971777124 -3.123414947325 -38.195386724449 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4917 -530.3959 -530.3371 -530.0768 -530.0346 -529.9266 -529.7832 -30.6957 -30.4951 -30.2155 -30.0486 -29.9530 -29.9060 -29.4455 -16.6851 -16.4966 -16.2538 -15.9125 -15.7611 -15.7182 -15.4960 -13.3601 -12.8895 -12.6372 -12.1057 -12.0144 -11.9071 -11.3029 -10.3673 -10.2706 -10.1642 -10.0308 -9.7923 -9.7387 -9.5739 2.5416 3.4494 4.0927 4.3790 5.2009 5.5671 6.4927 7.4502 7.8830 8.0699 8.3608 8.8757 9.0355 9.3305 22.0659 22.6341 23.1987 23.5874 23.8356 23.9218 24.6358 25.0024 25.2567 25.9589 26.0567 26.4296 26.7763 27.2191 27.6343 27.8715 28.2996 28.9662 29.2959 29.5730 29.9568 30.6731 30.9126 31.5588 32.2632 32.4488 32.9151 32.9772 33.9550 34.8560 35.9066 36.1998 37.2233 37.8842 38.6484 45.1683 47.3953 47.9966 48.2265 48.2774 48.4198 48.4822 48.5488 48.6014 48.6949 48.7931 48.8351 48.9308 48.9898 49.2496 49.2692 49.3527 49.6224 49.9533 50.3707 51.0848 51.9869 52.6421 53.4232 53.9265 54.2414 54.8644 56.0990 66.2156 66.8047 67.2374 67.8454 69.3073 69.5536 70.4519 72.5291 73.0702 73.5434 73.9246 74.4211 74.9171 75.4348 685.7030 689.3101 691.0187 692.2318 693.6109 694.1564 696.0633 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.883504 0.456368 0.427754 0.436639 -0.870365 0.435046 -0.872640 0.432005 0.437608 0.444243 -0.926921 0.455361 -0.886091 0.457811 0.426810 -0.858763 0.416403 0.443070 -0.861528 0.467673 0.423021 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8835 0.5436 0.5722 0.5634 8.8704 0.5650 8.8726 0.5680 0.5624 0.5558 8.9269 0.5446 8.8861 0.5422 0.5732 8.8588 0.5836 0.5569 8.8615 0.5323 0.5770 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8835 0.4564 0.4278 0.4366 -0.8704 0.4350 -0.8726 0.4320 0.4376 0.4442 -0.9269 0.4554 -0.8861 0.4578 0.4268 -0.8588 0.4164 0.4431 -0.8615 0.4677 0.4230 1.6613 0.8168 0.7995 0.8368 1.6670 0.8215 1.6775 0.8266 0.8192 0.8196 1.6348 0.8159 1.6602 0.8153 0.8003 1.6598 0.8068 0.8236 1.6777 0.7994 0.8017 1.6613 0.8168 0.7995 0.8368 1.6670 0.8215 1.6775 0.8266 0.8192 0.8196 1.6348 0.8159 1.6602 0.8153 0.8003 1.6598 0.8068 0.8236 1.6777 0.7994 0.8017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6478 0.7964 0.1038 0.1658 0.1512 0.6789 0.7409 0.7371 0.7355 0.7167 0.1820 0.6914 0.1203 0.1214 0.6299 0.7970 0.1195 0.8077 0.7020 0.6777 0.8022 0 1 0 2 0 9 1 18 3 4 3 10 4 5 4 8 6 7 6 9 6 13 10 11 10 19 11 15 12 13 12 14 12 17 15 16 15 17 18 19 18 20 -0.007772941 -533.914459129948 -1.11051 0.10563 -1.00487 -0.16542 0.11629 -0.04913 0.38188 -0.10179 0.28009 1.04433 2.65449