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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2125,.6694,2.1469;-.7185,-.0601,1.7258;-.8321,1.1343,2.7107;-1.1934,-1.4745,.1002;-.3154,-1.8354,-1.3116;.1936,-1.0347,-1.5717;1.0885,.3659,-1.9446;.7029,.9007,-2.64;.3331,-2.5309,-1.1936;1.1289,.9452,-1.1495;-1.7099,-1.1759,.8825;-2.5628,-.9046,.5396;1.1656,1.9451,.2253;.6363,1.5011,.9241;2.0544,2.0137,.5779; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5100505364 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.228e-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 0.024 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2125,.6694,2.1469;-.7185,-.0601,1.7258;-.8321,1.1343,2.7107;-1.1934,-1.4745,.1002;-.3154,-1.8354,-1.3116;.1936,-1.0347,-1.5717;1.0885,.3659,-1.9446;.7029,.9007,-2.64;.3331,-2.5309,-1.1936;1.1289,.9452,-1.1495;-1.7099,-1.1759,.8825;-2.5628,-.9046,.5396;1.1656,1.9451,.2253;.6363,1.5011,.9241;2.0544,2.0137,.5779; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1110 GEPOL Volume 591.0177 GEPOL Surface-area 499.9634 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42456576 206.51005054 -587.93461630 -937.23100044 349.29638415 -0.04223817 -760.55430853 379.12974277 2.00605287 25.000014432513 25.000014432513 50.000028865026 -25.072642792839 -2.232198830378 -27.304841623217 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9833 -529.9556 -529.9529 -529.9470 -529.9199 -30.3739 -30.0827 -30.0597 -29.5765 -29.5545 -16.1103 -15.9420 -15.9221 -15.8889 -15.7563 -13.0842 -13.0568 -11.8921 -11.8442 -11.1918 -10.0798 -9.9852 -9.9311 -9.9029 -9.7936 3.5128 4.5598 4.5906 5.5130 5.5516 7.7285 8.8221 8.8566 10.0768 10.1283 22.6835 23.1603 23.5034 23.6694 24.4728 25.0332 25.4922 25.8293 26.0801 26.9786 27.5398 27.6877 27.9311 28.4813 28.8552 31.6657 31.7810 32.7380 32.8268 33.0131 33.2558 33.7649 33.9962 36.3711 36.5311 47.3805 47.5575 48.2381 48.3913 48.4857 48.6528 48.7128 48.7395 48.7697 48.8179 48.9854 49.0338 49.4440 49.4849 49.5859 52.5022 52.7902 53.5253 54.3758 54.4120 68.3278 69.1407 69.3936 69.4881 69.8517 74.7614 75.4006 75.6441 76.1824 76.4396 688.4450 688.5349 694.7654 694.9379 695.7440 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.922352 0.464991 0.459022 0.463178 -0.921845 0.463319 -0.922842 0.458444 0.458425 0.463343 -0.924397 0.457700 -0.920084 0.464258 0.458840 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9224 0.5350 0.5410 0.5368 8.9218 0.5367 8.9228 0.5416 0.5416 0.5367 8.9244 0.5423 8.9201 0.5357 0.5412 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 -0.9224 0.4650 0.4590 0.4632 -0.9218 0.4633 -0.9228 0.4584 0.4584 0.4633 -0.9244 0.4577 -0.9201 0.4643 0.4588 1.6164 0.8107 0.7743 0.8128 1.6174 0.8133 1.6155 0.7741 0.7740 0.8131 1.6114 0.7752 1.6207 0.8122 0.7736 1.6164 0.8107 0.7743 0.8128 1.6174 0.8133 1.6155 0.7741 0.7740 0.8131 1.6114 0.7752 1.6207 0.8122 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6539 0.7738 0.1596 0.1555 0.1626 0.6501 0.6499 0.7747 0.1624 0.7746 0.6482 0.1643 0.7753 0.6517 0.7745 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003958033 -381.392995486335 -0.24147 0.00317 -0.23830 0.45940 0.03408 0.49349 0.02203 0.00686 0.02889 0.54877 1.39487 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2017,.6363,2.1599;-.7692,-.034,1.709;-.8101,1.1616,2.6909;-1.1908,-1.4669,.0811;-.3211,-1.8372,-1.3386;.1948,-1.0296,-1.5702;1.1094,.3646,-1.9417;.6872,.8879,-2.6295;.3352,-2.5222,-1.1799;1.1298,.9462,-1.1458;-1.7038,-1.2251,.8889;-2.5415,-.8826,.557;1.1502,1.9505,.2318;.6392,1.5042,.9455;2.0511,2.0056,.5636; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 205.9313355435 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.288e-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 0.009 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2017,.6363,2.1599;-.7692,-.034,1.709;-.8101,1.1616,2.6909;-1.1908,-1.4669,.0811;-.3211,-1.8372,-1.3386;.1948,-1.0296,-1.5702;1.1094,.3646,-1.9417;.6872,.8879,-2.6295;.3352,-2.5222,-1.1799;1.1298,.9462,-1.1458;-1.7038,-1.2251,.8889;-2.5415,-.8826,.557;1.1502,1.9505,.2318;.6392,1.5042,.9455;2.0511,2.0056,.5636; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1113 GEPOL Volume 593.6064 GEPOL Surface-area 502.4017 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42594122 205.93133554 -587.35727676 -936.01592111 348.65864435 -0.04426608 -760.49736270 379.07142148 2.00621128 25.000019857894 25.000019857894 50.000039715789 -25.063333102789 -2.231278409821 -27.294611512609 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9992 -529.9905 -529.9855 -529.9747 -529.9728 -30.3504 -30.0621 -30.0362 -29.5550 -29.5378 -15.9659 -15.8648 -15.8642 -15.8341 -15.7159 -13.0691 -13.0075 -11.9659 -11.8899 -11.3138 -10.0213 -9.9831 -9.9360 -9.8840 -9.8430 3.4734 4.5195 4.5522 5.4819 5.5089 7.6478 8.7451 8.7850 10.0025 10.0587 22.6014 23.1415 23.5252 23.6899 24.4452 25.0551 25.5930 25.8191 26.0565 27.0170 27.6358 27.7320 27.9548 28.5584 28.9595 31.5233 31.6451 32.5607 32.6364 32.7700 33.0574 33.7434 34.0352 36.4892 36.6642 47.4891 47.5495 48.2257 48.3487 48.4460 48.6473 48.6812 48.7175 48.7582 48.8376 48.9875 48.9957 49.4041 49.4463 49.5365 52.3533 52.5189 53.5889 54.3211 54.4080 68.1549 69.0334 69.2125 69.2664 69.7941 74.3767 75.2347 75.4336 76.0174 76.0686 688.3857 688.4149 694.8580 694.9374 695.7752 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920718 0.461939 0.458171 0.462373 -0.920684 0.462768 -0.921515 0.458253 0.458348 0.462557 -0.920947 0.457249 -0.919322 0.462935 0.458592 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9207 0.5381 0.5418 0.5376 8.9207 0.5372 8.9215 0.5417 0.5417 0.5374 8.9209 0.5428 8.9193 0.5371 0.5414 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 -0.9207 0.4619 0.4582 0.4624 -0.9207 0.4628 -0.9215 0.4583 0.4583 0.4626 -0.9209 0.4572 -0.9193 0.4629 0.4586 1.6178 0.8134 0.7746 0.8134 1.6194 0.8135 1.6177 0.7741 0.7740 0.8137 1.6176 0.7752 1.6217 0.8133 0.7737 1.6178 0.8134 0.7746 0.8134 1.6194 0.8135 1.6177 0.7741 0.7740 0.8137 1.6176 0.7752 1.6217 0.8133 0.7737 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6522 0.7751 0.1609 0.1609 0.1639 0.6497 0.6497 0.7750 0.1632 0.7750 0.6490 0.1645 0.7761 0.6521 0.7748 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003958582 -381.394377175407 -0.28318 0.00468 -0.27850 0.65919 0.02486 0.68404 0.01773 0.00110 0.01883 0.73880 1.87789 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1938,.6097,2.165;-.7783,-.0382,1.7016;-.8087,1.1796,2.6494;-1.1951,-1.4665,.0691;-.3272,-1.8294,-1.36;.2027,-1.024,-1.5724;1.1321,.3662,-1.9361;.6686,.874,-2.6131;.3291,-2.5072,-1.1567;1.1307,.9495,-1.1397;-1.6946,-1.2494,.8947;-2.5177,-.8513,.5768;1.1313,1.9613,.239;.6377,1.4911,.9519;2.0418,1.9941,.5526; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 205.7918826060 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.332e-02 Time for diagonalization 0.003 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 0.009 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1938,.6097,2.165;-.7783,-.0382,1.7016;-.8087,1.1796,2.6494;-1.1951,-1.4665,.0691;-.3272,-1.8294,-1.36;.2027,-1.024,-1.5724;1.1321,.3662,-1.9361;.6686,.874,-2.6131;.3291,-2.5072,-1.1567;1.1307,.9495,-1.1397;-1.6946,-1.2494,.8947;-2.5177,-.8513,.5768;1.1313,1.9613,.239;.6377,1.4911,.9519;2.0418,1.9941,.5526; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1116 GEPOL Volume 594.0698 GEPOL Surface-area 503.1852 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42633915 205.79188261 -587.21822175 -935.66466557 348.44644381 -0.04594677 -760.46111924 379.03478009 2.00630960 25.000019201908 25.000019201908 50.000038403816 -25.057113367369 -2.230762209138 -27.287875576506 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0109 -530.0094 -530.0084 -530.0060 -529.9982 -30.3423 -30.0493 -30.0291 -29.5422 -29.5233 -15.8640 -15.8365 -15.7894 -15.7602 -15.6883 -13.0600 -12.9827 -12.0276 -11.9399 -11.4157 -10.0029 -9.9806 -9.9341 -9.8708 -9.8500 3.4406 4.4848 4.5299 5.4631 5.4887 7.5863 8.7010 8.7339 9.9665 10.0008 22.5298 23.1203 23.5167 23.6782 24.4201 25.0683 25.6225 25.8260 26.0604 27.0552 27.6814 27.7603 28.0406 28.6457 29.0879 31.4275 31.5715 32.3958 32.4968 32.6666 32.9992 33.7746 34.0929 36.6038 36.7484 47.5530 47.5796 48.2030 48.3116 48.4075 48.6094 48.6755 48.7048 48.7742 48.8630 48.9830 48.9953 49.4102 49.4355 49.5171 52.1525 52.2808 53.6216 54.2871 54.3769 68.0494 68.9105 69.0707 69.1221 69.6118 74.1570 75.0647 75.3193 75.8211 75.8902 688.3525 688.3590 694.9055 694.9539 695.8085 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919266 0.461116 0.457515 0.461530 -0.919611 0.461960 -0.920095 0.458007 0.457995 0.461651 -0.919038 0.456995 -0.918963 0.462014 0.458191 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9193 0.5389 0.5425 0.5385 8.9196 0.5380 8.9201 0.5420 0.5420 0.5383 8.9190 0.5430 8.9190 0.5380 0.5418 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 -0.9193 0.4611 0.4575 0.4615 -0.9196 0.4620 -0.9201 0.4580 0.4580 0.4617 -0.9190 0.4570 -0.9190 0.4620 0.4582 1.6199 0.8141 0.7750 0.8139 1.6209 0.8141 1.6200 0.7741 0.7741 0.8144 1.6209 0.7752 1.6223 0.8141 0.7739 1.6199 0.8141 0.7750 0.8139 1.6209 0.8141 1.6200 0.7741 0.7741 0.8144 1.6209 0.7752 1.6223 0.8141 0.7739 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6512 0.7760 0.1627 0.1631 0.1643 0.6502 0.6500 0.7755 0.1639 0.7754 0.6497 0.1649 0.7765 0.6515 0.7752 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003974006 -381.394677998864 -0.32023 0.00300 -0.31723 0.73598 0.01747 0.75346 0.01196 0.00111 0.01307 0.81762 2.07822 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1944,.608,2.1588;-.77,-.0466,1.7005;-.8094,1.177,2.6355;-1.1963,-1.4668,.0686;-.3315,-1.8236,-1.3649;.2035,-1.0208,-1.5735;1.1411,.3652,-1.9316;.6681,.8676,-2.6046;.3215,-2.4995,-1.1504;1.1333,.9488,-1.1356;-1.6899,-1.2475,.8953;-2.5099,-.8477,.5846;1.1234,1.9674,.2402;.6332,1.4896,.9505;2.0359,1.988,.5487; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.0622106692 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.300e-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 0.009 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1944,.608,2.1588;-.77,-.0466,1.7005;-.8094,1.177,2.6355;-1.1963,-1.4668,.0686;-.3315,-1.8236,-1.3649;.2035,-1.0208,-1.5735;1.1411,.3652,-1.9316;.6681,.8676,-2.6046;.3215,-2.4995,-1.1504;1.1333,.9488,-1.1356;-1.6899,-1.2475,.8953;-2.5099,-.8477,.5846;1.1234,1.9674,.2402;.6332,1.4896,.9505;2.0359,1.988,.5487; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1114 GEPOL Volume 593.1812 GEPOL Surface-area 502.3384 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42653120 206.06221067 -587.48874187 -936.15643609 348.66769422 -0.04590320 -760.48624503 379.05971383 2.00624392 25.000017697089 25.000017697089 50.000035394179 -25.060736169658 -2.231157977217 -27.291894146875 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0077 -530.0046 -529.9989 -529.9815 -529.9717 -30.3626 -30.0621 -30.0556 -29.5527 -29.5453 -15.8807 -15.8520 -15.7845 -15.7651 -15.7271 -13.0618 -12.9915 -12.0349 -11.9528 -11.4329 -10.0075 -9.9802 -9.9317 -9.8715 -9.8462 3.4567 4.5087 4.5476 5.4808 5.5334 7.6084 8.7374 8.7558 10.0044 10.0250 22.5266 23.1119 23.5048 23.6691 24.4495 25.0903 25.6152 25.8391 26.0673 27.0726 27.7054 27.7736 28.0581 28.6993 29.1394 31.4257 31.5867 32.4059 32.4973 32.6937 33.0591 33.8193 34.1351 36.6722 36.7986 47.5796 47.6170 48.1864 48.2960 48.3951 48.6006 48.6677 48.7015 48.7693 48.8425 48.9726 48.9888 49.4163 49.4385 49.5164 52.0989 52.2579 53.6286 54.2978 54.3813 68.1423 68.9523 69.0898 69.1496 69.7753 74.3409 75.1344 75.3736 75.8604 76.0508 688.3867 688.4227 694.9712 695.0091 695.8524 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919298 0.461575 0.457468 0.461506 -0.919512 0.461739 -0.919663 0.457958 0.457867 0.461299 -0.918802 0.457072 -0.919293 0.462147 0.457938 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9193 0.5384 0.5425 0.5385 8.9195 0.5383 8.9197 0.5420 0.5421 0.5387 8.9188 0.5429 8.9193 0.5379 0.5421 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 -0.9193 0.4616 0.4575 0.4615 -0.9195 0.4617 -0.9197 0.4580 0.4579 0.4613 -0.9188 0.4571 -0.9193 0.4621 0.4579 1.6201 0.8142 0.7750 0.8141 1.6211 0.8144 1.6206 0.7740 0.7741 0.8149 1.6213 0.7751 1.6221 0.8140 0.7740 1.6201 0.8142 0.7750 0.8141 1.6211 0.8144 1.6206 0.7740 0.7741 0.8149 1.6213 0.7751 1.6221 0.8140 0.7740 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6506 0.7760 0.1635 0.1638 0.1644 0.6505 0.6501 0.7757 0.1642 0.7755 0.6499 0.1652 0.7763 0.6506 0.7755 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003985174 -381.394846909820 -0.32237 -0.00322 -0.32558 0.70821 0.01579 0.72399 0.02387 0.00250 0.02637 0.79427 2.01887 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1882,.5959,2.157;-.7543,-.0661,1.699;-.8097,1.1833,2.6012;-1.197,-1.4667,.0698;-.3364,-1.8142,-1.3697;.2038,-1.0147,-1.5749;1.1524,.3641,-1.9249;.6699,.8576,-2.5944;.3107,-2.4879,-1.142;1.1369,.9491,-1.1305;-1.6868,-1.2526,.8985;-2.4953,-.8273,.5951;1.1082,1.9719,.2431;.6238,1.4804,.9488;2.0209,1.9866,.5459; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.3843007078 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.277e-02 Time for diagonalization 0.003 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 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1882,.5959,2.157;-.7543,-.0661,1.699;-.8097,1.1833,2.6012;-1.197,-1.4667,.0698;-.3364,-1.8142,-1.3697;.2038,-1.0147,-1.5749;1.1524,.3641,-1.9249;.6699,.8576,-2.5944;.3107,-2.4879,-1.142;1.1369,.9491,-1.1305;-1.6868,-1.2526,.8985;-2.4953,-.8273,.5951;1.1082,1.9719,.2431;.6238,1.4804,.9488;2.0209,1.9866,.5459; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1110 GEPOL Volume 592.1352 GEPOL Surface-area 501.4285 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42672398 206.38430071 -587.81102468 -936.73881641 348.92779173 -0.04626010 -760.51087202 379.08414804 2.00617957 25.000016270725 25.000016270725 50.000032541451 -25.063713699457 -2.231523037856 -27.295236737313 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9950 -529.9940 -529.9926 -529.9909 -529.9849 -30.3849 -30.0791 -30.0770 -29.5659 -29.5587 -15.8925 -15.8619 -15.8003 -15.7693 -15.7420 -13.0616 -12.9917 -12.0545 -11.9718 -11.4668 -10.0108 -9.9803 -9.9295 -9.8717 -9.8468 3.4626 4.5195 4.5689 5.5110 5.5632 7.6177 8.7529 8.7853 10.0161 10.0611 22.5054 23.1123 23.4924 23.6699 24.4625 25.0966 25.6079 25.8484 26.0660 27.0889 27.7003 27.7905 28.0827 28.7616 29.2183 31.4256 31.5782 32.3873 32.5026 32.6803 33.1174 33.8856 34.1905 36.7698 36.8882 47.6361 47.6583 48.1661 48.2789 48.3782 48.5909 48.6609 48.6918 48.7620 48.8197 48.9603 48.9797 49.4271 49.4461 49.5197 52.0164 52.1616 53.6285 54.3098 54.3625 68.1606 68.9757 69.1266 69.2128 69.7867 74.4660 75.2093 75.4465 75.9264 76.1470 688.4312 688.4539 695.0324 695.0803 695.8990 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919558 0.462079 0.457744 0.461663 -0.919459 0.461518 -0.919263 0.457939 0.457741 0.460979 -0.918540 0.457373 -0.919790 0.462003 0.457570 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9196 0.5379 0.5423 0.5383 8.9195 0.5385 8.9193 0.5421 0.5423 0.5390 8.9185 0.5426 8.9198 0.5380 0.5424 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 -0.9196 0.4621 0.4577 0.4617 -0.9195 0.4615 -0.9193 0.4579 0.4577 0.4610 -0.9185 0.4574 -0.9198 0.4620 0.4576 1.6206 0.8141 0.7747 0.8142 1.6212 0.8147 1.6214 0.7739 0.7740 0.8153 1.6223 0.7748 1.6215 0.8143 0.7742 1.6206 0.8141 0.7747 0.8142 1.6212 0.8147 1.6214 0.7739 0.7740 0.8153 1.6223 0.7748 1.6215 0.8143 0.7742 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6491 0.7756 0.1654 0.1651 0.1644 0.6504 0.6501 0.7758 0.1647 0.7756 0.6501 0.1656 0.7760 0.6491 0.7758 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004003957 -381.394970756973 -0.32345 -0.00965 -0.33309 0.71917 0.01206 0.73123 0.00846 0.00377 0.01223 0.80362 2.04264 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1847,.5899,2.1553;-.7475,-.0782,1.6985;-.8058,1.1822,2.5882;-1.2002,-1.4639,.0652;-.3369,-1.8097,-1.3731;.2081,-1.0122,-1.5738;1.1593,.3646,-1.9228;.6686,.8514,-2.5916;.3055,-2.484,-1.1314;1.1377,.9491,-1.1284;-1.6867,-1.255,.8974;-2.4894,-.8128,.602;1.0999,1.9719,.2438;.6182,1.4755,.9481;2.0126,1.9905,.5447; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5191929645 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.271e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1847,.5899,2.1553;-.7475,-.0782,1.6985;-.8058,1.1822,2.5882;-1.2002,-1.4639,.0652;-.3369,-1.8097,-1.3731;.2081,-1.0122,-1.5738;1.1593,.3646,-1.9228;.6686,.8514,-2.5916;.3055,-2.484,-1.1314;1.1377,.9491,-1.1284;-1.6867,-1.255,.8974;-2.4894,-.8128,.602;1.0999,1.9719,.2438;.6182,1.4755,.9481;2.0126,1.9905,.5447; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1116 GEPOL Volume 591.7529 GEPOL Surface-area 501.0289 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42681692 206.51919296 -587.94600989 -936.98930322 349.04329333 -0.04645929 -760.51566614 379.08884922 2.00616733 25.000014673157 25.000014673157 50.000029346313 -25.064128835786 -2.231640747669 -27.295769583455 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0060 -530.0028 -530.0002 -529.9855 -529.9830 -30.3901 -30.0841 -30.0784 -29.5658 -29.5586 -15.9029 -15.8662 -15.8129 -15.7717 -15.7412 -13.0564 -12.9864 -12.0593 -11.9761 -11.4781 -10.0120 -9.9799 -9.9284 -9.8709 -9.8463 3.4610 4.5208 4.5744 5.5141 5.5805 7.6159 8.7493 8.7977 10.0197 10.0640 22.5039 23.1129 23.4964 23.6796 24.4739 25.0885 25.5942 25.8433 26.0557 27.0915 27.6812 27.7840 28.0858 28.7723 29.2362 31.4295 31.5706 32.3629 32.4929 32.6861 33.1578 33.9142 34.2126 36.7904 36.9226 47.6563 47.6765 48.1663 48.2809 48.3789 48.5881 48.6682 48.6883 48.7600 48.8081 48.9558 48.9762 49.4311 49.4493 49.5251 51.9730 52.1138 53.6161 54.3052 54.3437 68.1628 68.9522 69.1101 69.2321 69.8397 74.4919 75.2253 75.4621 75.9355 76.1725 688.4384 688.4597 695.0527 695.1081 695.9150 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919774 0.462238 0.457839 0.461779 -0.919553 0.461478 -0.919348 0.458015 0.457849 0.461012 -0.918475 0.457619 -0.920199 0.462070 0.457449 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9198 0.5378 0.5422 0.5382 8.9196 0.5385 8.9193 0.5420 0.5422 0.5390 8.9185 0.5424 8.9202 0.5379 0.5426 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 -0.9198 0.4622 0.4578 0.4618 -0.9196 0.4615 -0.9193 0.4580 0.4578 0.4610 -0.9185 0.4576 -0.9202 0.4621 0.4574 1.6208 0.8140 0.7745 0.8141 1.6212 0.8148 1.6214 0.7738 0.7739 0.8154 1.6228 0.7746 1.6210 0.8143 0.7743 1.6208 0.8140 0.7745 0.8141 1.6212 0.8148 1.6214 0.7738 0.7739 0.8154 1.6228 0.7746 1.6210 0.8143 0.7743 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6479 0.7753 0.1666 0.1662 0.1648 0.6499 0.6498 0.7756 0.1651 0.7755 0.6497 0.1660 0.7757 0.6480 0.7758 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004012819 -381.395014821075 -0.32766 -0.01340 -0.34107 0.72763 0.00972 0.73734 0.01680 0.00511 0.02191 0.81270 2.06572 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1768,.5751,2.1604;-.7367,-.0985,1.7022;-.8044,1.1896,2.5576;-1.2035,-1.4582,.0587;-.3366,-1.8028,-1.3756;.2153,-1.0084,-1.5713;1.1669,.3668,-1.9205;.6679,.8433,-2.5909;.297,-2.48,-1.1189;1.1359,.9517,-1.1265;-1.6856,-1.2551,.895;-2.4798,-.7923,.6122;1.0857,1.9688,.247;.6129,1.4609,.9506;2.0003,1.9982,.5419; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.7181632836 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.265e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1768,.5751,2.1604;-.7367,-.0985,1.7022;-.8044,1.1896,2.5576;-1.2035,-1.4582,.0587;-.3366,-1.8028,-1.3756;.2153,-1.0084,-1.5713;1.1669,.3668,-1.9205;.6679,.8433,-2.5909;.297,-2.48,-1.1189;1.1359,.9517,-1.1265;-1.6856,-1.2551,.895;-2.4798,-.7923,.6122;1.0857,1.9688,.247;.6129,1.4609,.9506;2.0003,1.9982,.5419; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1123 GEPOL Volume 591.2788 GEPOL Surface-area 500.4791 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42694142 206.71816328 -588.14510470 -937.36551191 349.22040721 -0.04684687 -760.51001614 379.08307473 2.00618299 25.000015164437 25.000015164437 50.000030328875 -25.063156710717 -2.231712419116 -27.294869129832 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0147 -530.0075 -530.0046 -530.0021 -529.9834 -30.3910 -30.0831 -30.0745 -29.5642 -29.5424 -15.9117 -15.8506 -15.8272 -15.7751 -15.7360 -13.0430 -12.9749 -12.0611 -11.9853 -11.4954 -10.0116 -9.9788 -9.9249 -9.8676 -9.8415 3.4534 4.5127 4.5771 5.5149 5.5916 7.6072 8.7446 8.8084 10.0258 10.0662 22.4893 23.1183 23.5073 23.7036 24.4826 25.0684 25.5742 25.8285 26.0358 27.0870 27.6465 27.7719 28.0729 28.7854 29.2567 31.4396 31.5536 32.3243 32.4974 32.6736 33.2027 33.9458 34.2426 36.8061 36.9663 47.6873 47.6980 48.1746 48.2890 48.3834 48.5937 48.6741 48.6857 48.7613 48.7986 48.9545 48.9779 49.4352 49.4571 49.5338 51.9295 52.0227 53.5949 54.2933 54.3124 68.1187 68.9487 69.0963 69.2376 69.8219 74.5112 75.2529 75.4647 75.9421 76.1883 688.4527 688.4568 695.0827 695.1553 695.9425 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919951 0.462486 0.457938 0.461986 -0.919574 0.461429 -0.919491 0.458044 0.457962 0.461127 -0.918338 0.457833 -0.920711 0.461868 0.457393 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9200 0.5375 0.5421 0.5380 8.9196 0.5386 8.9195 0.5420 0.5420 0.5389 8.9183 0.5422 8.9207 0.5381 0.5426 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 -0.9200 0.4625 0.4579 0.4620 -0.9196 0.4614 -0.9195 0.4580 0.4580 0.4611 -0.9183 0.4578 -0.9207 0.4619 0.4574 1.6215 0.8137 0.7744 0.8139 1.6212 0.8149 1.6214 0.7738 0.7738 0.8153 1.6234 0.7745 1.6201 0.8146 0.7744 1.6215 0.8137 0.7744 0.8139 1.6212 0.8149 1.6214 0.7738 0.7738 0.8153 1.6234 0.7745 1.6201 0.8146 0.7744 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6462 0.7751 0.1685 0.1675 0.1655 0.6490 0.6492 0.7754 0.1658 0.7754 0.6490 0.1665 0.7753 0.6463 0.7758 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004026429 -381.395040180351 -0.33478 -0.01674 -0.35151 0.74965 0.00557 0.75522 0.00228 0.00436 0.00664 0.83304 2.11742 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1804,.58,2.1599;-.7425,-.091,1.7021;-.8045,1.1838,2.5726;-1.2007,-1.4584,.0622;-.3349,-1.8064,-1.3704;.2125,-1.0106,-1.5709;1.1607,.3661,-1.9227;.6716,.8474,-2.5958;.3013,-2.4841,-1.126;1.1345,.9513,-1.1288;-1.6875,-1.2534,.8954;-2.4832,-.7966,.6059;1.0909,1.9667,.2449;.6161,1.4647,.9505;2.0047,2.0001,.543; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.6903207539 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.265e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1804,.58,2.1599;-.7425,-.091,1.7021;-.8045,1.1838,2.5726;-1.2007,-1.4584,.0622;-.3349,-1.8064,-1.3704;.2125,-1.0106,-1.5709;1.1607,.3661,-1.9227;.6716,.8474,-2.5958;.3013,-2.4841,-1.126;1.1345,.9513,-1.1288;-1.6875,-1.2534,.8954;-2.4832,-.7966,.6059;1.0909,1.9667,.2449;.6161,1.4647,.9505;2.0047,2.0001,.543; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1121 GEPOL Volume 591.3132 GEPOL Surface-area 500.4869 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42690100 206.69032075 -588.11722175 -937.32658213 349.20936038 -0.04654430 -760.51891927 379.09201828 2.00615915 25.000014567884 25.000014567884 50.000029135768 -25.064479762323 -2.231790986195 -27.296270748518 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0071 -530.0004 -529.9958 -529.9945 -529.9837 -30.3929 -30.0845 -30.0793 -29.5677 -29.5503 -15.9103 -15.8657 -15.8266 -15.7848 -15.7532 -13.0485 -12.9807 -12.0559 -11.9746 -11.4777 -10.0117 -9.9797 -9.9270 -9.8687 -9.8444 3.4615 4.5219 4.5801 5.5167 5.5923 7.6190 8.7540 8.8122 10.0347 10.0686 22.4928 23.1218 23.5112 23.7043 24.4822 25.0771 25.5857 25.8269 26.0370 27.0859 27.6619 27.7678 28.0836 28.7696 29.2325 31.4526 31.5662 32.3573 32.5152 32.6907 33.1864 33.9276 34.2290 36.7757 36.9380 47.6737 47.6884 48.1767 48.2901 48.3831 48.5922 48.6687 48.6865 48.7578 48.8002 48.9545 48.9766 49.4345 49.4554 49.5304 51.9758 52.0724 53.5955 54.3025 54.3178 68.1547 68.9877 69.1442 69.2515 69.8597 74.5230 75.2685 75.4939 75.9694 76.1900 688.4571 688.4639 695.0848 695.1360 695.9350 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919989 0.462429 0.457703 0.462097 -0.919757 0.461656 -0.919765 0.458025 0.458006 0.461302 -0.918558 0.457821 -0.920534 0.462048 0.457516 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9200 0.5376 0.5423 0.5379 8.9198 0.5383 8.9198 0.5420 0.5420 0.5387 8.9186 0.5422 8.9205 0.5380 0.5425 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 -0.9200 0.4624 0.4577 0.4621 -0.9198 0.4617 -0.9198 0.4580 0.4580 0.4613 -0.9186 0.4578 -0.9205 0.4620 0.4575 1.6210 0.8138 0.7745 0.8138 1.6209 0.8147 1.6209 0.7738 0.7738 0.8152 1.6231 0.7745 1.6204 0.8144 0.7743 1.6210 0.8138 0.7745 0.8138 1.6209 0.8147 1.6209 0.7738 0.7738 0.8152 1.6231 0.7745 1.6204 0.8144 0.7743 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6465 0.7753 0.1677 0.1674 0.1654 0.6489 0.6491 0.7754 0.1656 0.7754 0.6488 0.1665 0.7754 0.6468 0.7757 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004020667 -381.395046415223 -0.32305 -0.01429 -0.33734 0.74956 0.00699 0.75655 0.00030 0.00361 0.00391 0.82836 2.10553 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1804,.58,2.1599;-.7425,-.091,1.7021;-.8045,1.1838,2.5726;-1.2007,-1.4584,.0622;-.3349,-1.8064,-1.3704;.2125,-1.0106,-1.5709;1.1607,.3661,-1.9227;.6716,.8474,-2.5958;.3013,-2.4841,-1.126;1.1345,.9513,-1.1288;-1.6875,-1.2534,.8954;-2.4832,-.7966,.6059;1.0909,1.9667,.2449;.6161,1.4647,.9505;2.0047,2.0001,.543; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.6903207539 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.265e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.1804,.58,2.1599;-.7425,-.091,1.7021;-.8045,1.1838,2.5726;-1.2007,-1.4584,.0622;-.3349,-1.8064,-1.3704;.2125,-1.0106,-1.5709;1.1607,.3661,-1.9227;.6716,.8474,-2.5958;.3013,-2.4841,-1.126;1.1345,.9513,-1.1288;-1.6875,-1.2534,.8954;-2.4832,-.7966,.6059;1.0909,1.9667,.2449;.6161,1.4647,.9505;2.0047,2.0001,.543; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1121 GEPOL Volume 591.3132 GEPOL Surface-area 500.4869 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42685897 206.69032075 -588.11717973 -937.32422797 349.20704825 -0.04654483 -760.51595883 379.08909986 2.00616678 25.000014567785 25.000014567785 50.000029135570 -25.064400368225 -2.231788179850 -27.296188548075 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0078 -529.9933 -529.9913 -529.9854 -529.9818 -30.3910 -30.0824 -30.0774 -29.5657 -29.5480 -15.9088 -15.8639 -15.8249 -15.7840 -15.7516 -13.0471 -12.9793 -12.0541 -11.9733 -11.4760 -10.0098 -9.9780 -9.9254 -9.8678 -9.8419 3.4622 4.5230 4.5809 5.5178 5.5936 7.6203 8.7551 8.8134 10.0359 10.0698 22.4938 23.1225 23.5117 23.7049 24.4828 25.0780 25.5876 25.8277 26.0381 27.0866 27.6631 27.7686 28.0848 28.7710 29.2337 31.4543 31.5683 32.3590 32.5168 32.6923 33.1882 33.9294 34.2303 36.7771 36.9392 47.6751 47.6901 48.1781 48.2914 48.3849 48.5939 48.6702 48.6877 48.7589 48.8017 48.9560 48.9779 49.4354 49.4572 49.5317 51.9773 52.0739 53.5966 54.3042 54.3187 68.1562 68.9893 69.1457 69.2524 69.8617 74.5245 75.2696 75.4953 75.9704 76.1912 688.4609 688.4679 695.0865 695.1420 695.9389 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919872 0.462350 0.457689 0.462088 -0.919665 0.461608 -0.919728 0.458022 0.457989 0.461276 -0.918582 0.457811 -0.920508 0.462011 0.457511 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9199 0.5376 0.5423 0.5379 8.9197 0.5384 8.9197 0.5420 0.5420 0.5387 8.9186 0.5422 8.9205 0.5380 0.5425 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 -0.9199 0.4624 0.4577 0.4621 -0.9197 0.4616 -0.9197 0.4580 0.4580 0.4613 -0.9186 0.4578 -0.9205 0.4620 0.4575 1.6211 0.8139 0.7745 0.8138 1.6210 0.8148 1.6209 0.7738 0.7738 0.8152 1.6230 0.7745 1.6204 0.8145 0.7743 1.6211 0.8139 0.7745 0.8138 1.6210 0.8148 1.6209 0.7738 0.7738 0.8152 1.6230 0.7745 1.6204 0.8145 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6466 0.7753 0.1677 0.1673 0.1654 0.6489 0.6492 0.7754 0.1656 0.7754 0.6489 0.1665 0.7754 0.6469 0.7757 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004020667 -381.395004389635 -0.32305 -0.01430 -0.33735 0.74956 0.00704 0.75660 0.00030 0.00363 0.00393 0.82841 2.10564