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:.6333,.0637,2.1058;1.0193,.6123,1.3826;1.3954,-.2316,2.6168;-2.5257,-.3395,-.3418;-.1397,-2.0479,.5879;.1498,-1.3093,1.1768;-.4132,1.4263,-1.7273;-.0202,1.1654,-2.5658;-.6593,-2.6255,1.1581;-.9642,.6517,-1.4611;-1.8977,-.7035,-.9755;-1.2689,-1.2265,-.4244;1.6703,1.4353,.0049;.9163,1.4492,-.6305;2.2626,.7579,-.3439; 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 208.7549116436 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 3.376e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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:.6333,.0637,2.1058;1.0193,.6123,1.3826;1.3954,-.2316,2.6168;-2.5257,-.3395,-.3418;-.1397,-2.0479,.5879;.1498,-1.3093,1.1768;-.4132,1.4263,-1.7273;-.0202,1.1654,-2.5658;-.6593,-2.6255,1.1581;-.9642,.6517,-1.4611;-1.8977,-.7035,-.9755;-1.2689,-1.2265,-.4244;1.6703,1.4353,.0049;.9163,1.4492,-.6305;2.2626,.7579,-.3439; 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 594.4550 GEPOL Surface-area 502.4659 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42659245 208.75491164 -590.18150409 -941.34528291 351.16377882 -0.05159336 -760.48228285 379.05569041 2.00625476 25.000020014204 25.000020014204 50.000040028408 -25.058426543791 -2.230583376338 -27.289009920129 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 -530.0359 -530.0275 -530.0222 -530.0145 -530.0032 -30.3888 -30.0859 -30.0689 -29.5729 -29.5630 -15.9292 -15.8208 -15.7886 -15.7600 -15.6962 -12.8708 -12.8414 -12.1910 -12.0636 -11.6981 -10.0173 -9.9530 -9.9118 -9.9025 -9.8241 3.3113 4.5588 4.5776 5.4619 5.6734 7.6445 8.5287 8.6605 9.7887 9.8551 22.3266 23.0108 23.4684 23.8886 24.5849 25.1520 25.3475 26.0788 26.5649 26.8360 27.4857 27.6242 28.3021 28.7087 29.4479 31.3293 31.5754 31.8413 32.6304 32.7287 33.1299 33.7186 33.9546 37.0205 37.4308 47.6684 47.6844 48.2360 48.2889 48.3911 48.5628 48.6384 48.7063 48.7635 48.8321 48.9672 49.0070 49.3997 49.4408 49.5381 51.6165 51.8265 53.7527 54.2160 54.2695 67.6487 68.4697 69.1415 69.4118 69.9835 73.9971 74.7225 74.9786 75.4409 75.7805 688.3093 688.4311 694.7700 694.9200 695.8281 -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 -0.916356 0.460288 0.458092 0.457678 -0.917420 0.457760 -0.918566 0.457297 0.458085 0.460045 -0.916505 0.460103 -0.917223 0.460584 0.456138 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 8.9164 0.5397 0.5419 0.5423 8.9174 0.5422 8.9186 0.5427 0.5419 0.5400 8.9165 0.5399 8.9172 0.5394 0.5439 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 -0.9164 0.4603 0.4581 0.4577 -0.9174 0.4578 -0.9186 0.4573 0.4581 0.4600 -0.9165 0.4601 -0.9172 0.4606 0.4561 1.6253 0.8147 0.7744 0.7746 1.6223 0.8183 1.6217 0.7748 0.7745 0.8162 1.6255 0.8164 1.6237 0.8154 0.7765 1.6253 0.8147 0.7744 0.7746 1.6223 0.8183 1.6217 0.7748 0.7745 0.8162 1.6255 0.8164 1.6237 0.8154 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6535 0.7756 0.1649 0.1622 0.7755 0.6516 0.7755 0.1639 0.7759 0.6509 0.1632 0.1656 0.6524 0.6530 0.7762 0 1 0 2 0 5 1 12 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004175811 -381.394881209193 0.49853 0.00080 0.49932 -1.20154 -0.02741 -1.22895 0.47865 0.01488 0.49353 1.41534 3.59751 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:.6363,.0601,2.1055;1.0194,.6081,1.3812;1.3988,-.2352,2.613;-2.5264,-.3423,-.3499;-.1409,-2.0483,.5923;.1473,-1.3103,1.1792;-.4125,1.4281,-1.7281;-.0212,1.1704,-2.5683;-.6662,-2.6202,1.1604;-.9611,.6524,-1.463;-1.8894,-.7043,-.9742;-1.2691,-1.2271,-.4143;1.665,1.4332,.0066;.9127,1.445,-.6307;2.2651,.7686,-.3472; 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 208.9420199851 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 3.351e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.034 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:.6363,.0601,2.1055;1.0194,.6081,1.3812;1.3988,-.2352,2.613;-2.5264,-.3423,-.3499;-.1409,-2.0483,.5923;.1473,-1.3103,1.1792;-.4125,1.4281,-1.7281;-.0212,1.1704,-2.5683;-.6662,-2.6202,1.1604;-.9611,.6524,-1.463;-1.8894,-.7043,-.9742;-1.2691,-1.2271,-.4143;1.665,1.4332,.0066;.9127,1.445,-.6307;2.2651,.7686,-.3472; 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 1125 GEPOL Volume 593.8082 GEPOL Surface-area 501.8743 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42672564 208.94201999 -590.36874562 -941.72137283 351.35262721 -0.05149569 -760.51035135 379.08362572 2.00618096 25.000018179968 25.000018179968 50.000036359937 -25.061682035771 -2.230939763406 -27.292621799176 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 -530.0311 -530.0292 -530.0273 -530.0191 -530.0018 -30.4076 -30.0993 -30.0893 -29.5901 -29.5741 -15.9497 -15.8341 -15.8052 -15.7683 -15.7162 -12.8811 -12.8515 -12.2005 -12.0618 -11.7001 -10.0238 -9.9587 -9.9154 -9.9084 -9.8279 3.3262 4.5681 4.5880 5.4802 5.6828 7.6600 8.5640 8.6891 9.8305 9.8799 22.3253 23.0026 23.4749 23.8792 24.5882 25.1616 25.3460 26.0979 26.5711 26.8429 27.4897 27.6350 28.3105 28.7062 29.4436 31.3612 31.6198 31.8473 32.6618 32.7671 33.1355 33.7180 33.9721 37.0143 37.4306 47.6842 47.6887 48.2300 48.2819 48.3760 48.5563 48.6317 48.6975 48.7534 48.8218 48.9669 49.0035 49.3950 49.4420 49.5354 51.6364 51.8222 53.7388 54.2186 54.2667 67.7166 68.5705 69.1975 69.4804 70.0593 74.0846 74.8232 75.0232 75.5567 75.8339 688.3452 688.4547 694.8237 694.9570 695.8663 -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 -0.916826 0.460638 0.458027 0.457615 -0.917505 0.458051 -0.918498 0.457371 0.458202 0.460316 -0.916976 0.460272 -0.917663 0.460815 0.456160 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 8.9168 0.5394 0.5420 0.5424 8.9175 0.5419 8.9185 0.5426 0.5418 0.5397 8.9170 0.5397 8.9177 0.5392 0.5438 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 -0.9168 0.4606 0.4580 0.4576 -0.9175 0.4581 -0.9185 0.4574 0.4582 0.4603 -0.9170 0.4603 -0.9177 0.4608 0.4562 1.6247 0.8144 0.7745 0.7746 1.6224 0.8182 1.6220 0.7747 0.7744 0.8160 1.6247 0.8163 1.6231 0.8153 0.7764 1.6247 0.8144 0.7745 0.7746 1.6224 0.8182 1.6220 0.7747 0.7744 0.8160 1.6247 0.8163 1.6231 0.8153 0.7764 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6529 0.7756 0.1651 0.1624 0.7755 0.6514 0.7755 0.1646 0.7758 0.6507 0.1637 0.1654 0.6517 0.6522 0.7762 0 1 0 2 0 5 1 12 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004178188 -381.394990878544 0.48464 0.00143 0.48607 -1.18892 -0.02772 -1.21664 0.46287 0.01322 0.47609 1.39396 3.54318 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:.6405,.0564,2.1044;1.0228,.6034,1.3791;1.4025,-.2409,2.6099;-2.5185,-.3466,-.3484;-.1498,-2.0496,.5993;.1471,-1.3139,1.1828;-.412,1.4306,-1.7305;-.0207,1.1747,-2.5713;-.6789,-2.6147,1.1693;-.9589,.6539,-1.4657;-1.884,-.7062,-.9752;-1.258,-1.2263,-.4192;1.6586,1.4348,.0072;.9056,1.4461,-.6298;2.2618,.7765,-.3496; 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 209.0377020764 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 3.334e-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:.6405,.0564,2.1044;1.0228,.6034,1.3791;1.4025,-.2409,2.6099;-2.5185,-.3466,-.3484;-.1498,-2.0496,.5993;.1471,-1.3139,1.1828;-.412,1.4306,-1.7305;-.0207,1.1747,-2.5713;-.6789,-2.6147,1.1693;-.9589,.6539,-1.4657;-1.884,-.7062,-.9752;-1.258,-1.2263,-.4192;1.6586,1.4348,.0072;.9056,1.4461,-.6298;2.2618,.7765,-.3496; 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 1122 GEPOL Volume 593.3959 GEPOL Surface-area 501.2278 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42677766 209.03770208 -590.46447974 -941.90143945 351.43695971 -0.05143422 -760.51837479 379.09159712 2.00615994 25.000017114346 25.000017114346 50.000034228692 -25.063040796967 -2.231152810052 -27.294193607019 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 -530.0242 -530.0208 -530.0134 -530.0087 -530.0066 -30.4140 -30.1006 -30.0973 -29.5921 -29.5757 -15.9594 -15.8394 -15.8117 -15.7753 -15.7277 -12.8833 -12.8570 -12.1941 -12.0653 -11.6967 -10.0201 -9.9585 -9.9132 -9.9036 -9.8293 3.3349 4.5741 4.5968 5.4957 5.6925 7.6692 8.5922 8.7016 9.8622 9.8948 22.3227 22.9888 23.4835 23.8683 24.5955 25.1669 25.3451 26.0830 26.5784 26.8319 27.5034 27.6418 28.2969 28.7171 29.4662 31.3876 31.6280 31.8837 32.6910 32.7820 33.1402 33.7377 33.9820 37.0266 37.4267 47.6926 47.7058 48.2296 48.2839 48.3792 48.5582 48.6278 48.6932 48.7431 48.8183 48.9642 49.0015 49.3945 49.4449 49.5370 51.6487 51.8438 53.7245 54.2218 54.2692 67.7498 68.5729 69.2320 69.5248 70.0971 74.1371 74.8967 75.1119 75.6271 75.8745 688.3785 688.4771 694.8752 694.9773 695.8836 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 -0.917096 0.460716 0.457953 0.457353 -0.917461 0.458284 -0.918296 0.457549 0.458295 0.460445 -0.917450 0.460481 -0.917848 0.460933 0.456143 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 8.9171 0.5393 0.5420 0.5426 8.9175 0.5417 8.9183 0.5425 0.5417 0.5396 8.9174 0.5395 8.9178 0.5391 0.5439 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 -0.9171 0.4607 0.4580 0.4574 -0.9175 0.4583 -0.9183 0.4575 0.4583 0.4604 -0.9174 0.4605 -0.9178 0.4609 0.4561 1.6243 0.8144 0.7745 0.7749 1.6226 0.8181 1.6225 0.7746 0.7743 0.8159 1.6242 0.8162 1.6230 0.8152 0.7763 1.6243 0.8144 0.7745 0.7749 1.6226 0.8181 1.6225 0.7746 0.7743 0.8159 1.6242 0.8162 1.6230 0.8152 0.7763 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6524 0.7757 0.1654 0.1629 0.7757 0.6511 0.7754 0.1651 0.7757 0.6507 0.1644 0.1653 0.6510 0.6515 0.7762 0 1 0 2 0 5 1 12 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004180650 -381.395007487293 0.49800 0.00284 0.50083 -1.18173 -0.02781 -1.20954 0.45517 0.01229 0.46745 1.39008 3.53330 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:.6405,.0564,2.1044;1.0228,.6034,1.3791;1.4025,-.2409,2.6099;-2.5185,-.3466,-.3484;-.1498,-2.0496,.5993;.1471,-1.3139,1.1828;-.412,1.4306,-1.7305;-.0207,1.1747,-2.5713;-.6789,-2.6147,1.1693;-.9589,.6539,-1.4657;-1.884,-.7062,-.9752;-1.258,-1.2263,-.4192;1.6586,1.4348,.0072;.9056,1.4461,-.6298;2.2618,.7765,-.3496; 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 209.0377020764 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 3.334e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 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:.6405,.0564,2.1044;1.0228,.6034,1.3791;1.4025,-.2409,2.6099;-2.5185,-.3466,-.3484;-.1498,-2.0496,.5993;.1471,-1.3139,1.1828;-.412,1.4306,-1.7305;-.0207,1.1747,-2.5713;-.6789,-2.6147,1.1693;-.9589,.6539,-1.4657;-1.884,-.7062,-.9752;-1.258,-1.2263,-.4192;1.6586,1.4348,.0072;.9056,1.4461,-.6298;2.2618,.7765,-.3496; 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 1122 GEPOL Volume 593.3959 GEPOL Surface-area 501.2278 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42674998 209.03770208 -590.46445206 -941.89983431 351.43538225 -0.05143658 -760.51642913 379.08967915 2.00616496 25.000017114878 25.000017114878 50.000034229755 -25.062990045185 -2.231151499954 -27.294141545139 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 -530.0199 -530.0156 -530.0126 -530.0076 -530.0045 -30.4125 -30.0992 -30.0958 -29.5901 -29.5748 -15.9578 -15.8389 -15.8111 -15.7745 -15.7261 -12.8825 -12.8554 -12.1928 -12.0641 -11.6955 -10.0191 -9.9567 -9.9122 -9.9022 -9.8278 3.3357 4.5750 4.5974 5.4966 5.6932 7.6701 8.5931 8.7028 9.8635 9.8951 22.3232 22.9894 23.4844 23.8688 24.5964 25.1676 25.3455 26.0838 26.5801 26.8327 27.5040 27.6422 28.2976 28.7180 29.4670 31.3885 31.6295 31.8845 32.6920 32.7834 33.1410 33.7389 33.9832 37.0274 37.4278 47.6935 47.7072 48.2305 48.2848 48.3806 48.5590 48.6293 48.6939 48.7448 48.8192 48.9648 49.0030 49.3954 49.4455 49.5383 51.6495 51.8450 53.7255 54.2227 54.2704 67.7507 68.5742 69.2329 69.5262 70.0982 74.1382 74.8984 75.1127 75.6284 75.8751 688.3821 688.4785 694.8765 694.9806 695.8863 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 -0.917121 0.460711 0.457955 0.457351 -0.917378 0.458288 -0.918274 0.457552 0.458248 0.460431 -0.917486 0.460494 -0.917873 0.460929 0.456174 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 8.9171 0.5393 0.5420 0.5426 8.9174 0.5417 8.9183 0.5424 0.5418 0.5396 8.9175 0.5395 8.9179 0.5391 0.5438 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 -0.9171 0.4607 0.4580 0.4574 -0.9174 0.4583 -0.9183 0.4576 0.4582 0.4604 -0.9175 0.4605 -0.9179 0.4609 0.4562 1.6243 0.8144 0.7745 0.7749 1.6227 0.8182 1.6225 0.7746 0.7743 0.8159 1.6241 0.8162 1.6230 0.8152 0.7763 1.6243 0.8144 0.7745 0.7749 1.6227 0.8182 1.6225 0.7746 0.7743 0.8159 1.6241 0.8162 1.6230 0.8152 0.7763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6524 0.7757 0.1654 0.1629 0.7757 0.6511 0.7754 0.1652 0.7757 0.6507 0.1644 0.1653 0.6510 0.6515 0.7761 0 1 0 2 0 5 1 12 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.004180650 -381.394979806049 0.49800 0.00309 0.50108 -1.18173 -0.02794 -1.20967 0.45517 0.01239 0.46755 1.39032 3.53391