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:.5008,.208,2.2431;-.2444,.4686,2.7962;.1834,-.5949,1.7656;-.8334,-1.5479,.0924;-1.4751,-.7386,-1.3024;-1.6534,-1.4209,-1.9563;.91,.3853,-1.8636;.8714,1.036,-1.1187;-.6239,-.3276,-1.5883;.8751,.9162,-2.6661;-.3554,-1.9651,.8487;.468,-2.2861,.4664;.5848,2.0344,.2547;-.3424,2.2433,.103;.5722,1.3875,1.001; 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 211.0779710940 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 3.427e-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 0.010 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:.5008,.208,2.2431;-.2444,.4686,2.7962;.1834,-.5949,1.7656;-.8334,-1.5479,.0924;-1.4751,-.7386,-1.3024;-1.6534,-1.4209,-1.9563;.91,.3853,-1.8636;.8714,1.036,-1.1187;-.6239,-.3276,-1.5883;.8751,.9162,-2.6661;-.3554,-1.9651,.8487;.468,-2.2861,.4664;.5848,2.0344,.2547;-.3424,2.2433,.103;.5722,1.3875,1.001; 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 593.9920 GEPOL Surface-area 502.2851 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42628266 211.07797109 -592.50425375 -945.94301234 353.43875858 -0.05048967 -760.48210699 379.05582433 2.00625359 24.999996185522 24.999996185522 49.999992371045 -25.058029225170 -2.230706861512 -27.288736086681 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 -530.0463 -530.0427 -530.0305 -530.0188 -530.0107 -30.4043 -30.0858 -30.0788 -29.5784 -29.5622 -16.0303 -15.8569 -15.8103 -15.7429 -15.6479 -12.8636 -12.7969 -12.2159 -12.0856 -11.7022 -10.0096 -9.9754 -9.9089 -9.9064 -9.8293 3.2504 4.5949 4.7034 5.3392 5.6999 7.7664 8.4534 8.6402 9.6658 9.7751 22.3273 23.0536 23.2367 23.8540 24.6584 25.1311 25.4135 25.9019 26.4799 26.9500 27.5424 27.6245 28.3856 28.5383 29.4666 31.4007 31.6282 31.6832 32.6740 32.7988 33.2773 33.7611 33.9280 36.9025 37.5707 47.5429 47.6809 48.2319 48.3217 48.4221 48.5331 48.6572 48.7095 48.7716 48.8407 48.9857 49.0823 49.3878 49.4172 49.5961 51.4429 51.7678 53.8002 54.0805 54.2865 67.8372 68.2714 69.1567 69.3339 70.0744 74.0173 74.6271 74.8284 75.1184 75.6912 688.2699 688.3413 694.5874 694.8297 695.9780 -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 -0.916160 0.458471 0.459315 0.458550 -0.918858 0.457945 -0.917719 0.460708 0.457213 0.458841 -0.915408 0.457361 -0.917208 0.456154 0.460796 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 8.9162 0.5415 0.5407 0.5415 8.9189 0.5421 8.9177 0.5393 0.5428 0.5412 8.9154 0.5426 8.9172 0.5438 0.5392 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 -0.9162 0.4585 0.4593 0.4585 -0.9189 0.4579 -0.9177 0.4607 0.4572 0.4588 -0.9154 0.4574 -0.9172 0.4562 0.4608 1.6256 0.7740 0.8165 0.8182 1.6202 0.7749 1.6234 0.8134 0.8190 0.7742 1.6263 0.7750 1.6244 0.7768 0.8153 1.6256 0.7740 0.8165 0.8182 1.6202 0.7749 1.6234 0.8134 0.8190 0.7742 1.6263 0.7750 1.6244 0.7768 0.8153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7751 0.6537 0.1650 0.1627 0.1630 0.6552 0.7757 0.6496 0.6504 0.1661 0.7748 0.1637 0.7752 0.7756 0.6511 0 1 0 2 0 14 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004303452 -381.394344089724 -0.88025 -0.00801 -0.88826 0.02209 0.00015 0.02225 -1.21999 -0.01080 -1.23079 1.51800 3.85846 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:.5021,.2074,2.2411;-.2416,.4683,2.7933;.1848,-.5936,1.763;-.8217,-1.5514,.0814;-1.4746,-.7408,-1.3044;-1.6454,-1.427,-1.9563;.9122,.3866,-1.8657;.8745,1.027,-1.1155;-.6273,-.3246,-1.5906;.8605,.9274,-2.6598;-.3605,-1.958,.8513;.4586,-2.3021,.4805;.5873,2.0326,.2515;-.3372,2.257,.106;.566,1.3896,1; 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 211.1703542352 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 3.409e-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:.5021,.2074,2.2411;-.2416,.4683,2.7933;.1848,-.5936,1.763;-.8217,-1.5514,.0814;-1.4746,-.7408,-1.3044;-1.6454,-1.427,-1.9563;.9122,.3866,-1.8657;.8745,1.027,-1.1155;-.6273,-.3246,-1.5906;.8605,.9274,-2.6598;-.3605,-1.958,.8513;.4586,-2.3021,.4805;.5873,2.0326,.2515;-.3372,2.257,.106;.566,1.3896,1; 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 1118 GEPOL Volume 593.2480 GEPOL Surface-area 501.5217 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42637239 211.17035424 -592.59672663 -946.12122628 353.52449965 -0.05064054 -760.50029477 379.07392238 2.00620578 25.000000011570 25.000000011570 50.000000023140 -25.060486716710 -2.230929979068 -27.291416695778 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 -530.0288 -530.0180 -530.0157 -530.0120 -30.4177 -30.0962 -30.0943 -29.5900 -29.5736 -16.0283 -15.8655 -15.8053 -15.7509 -15.6568 -12.8766 -12.8023 -12.2272 -12.0833 -11.7115 -10.0114 -9.9780 -9.9153 -9.9061 -9.8300 3.2640 4.6054 4.7015 5.3529 5.7047 7.7754 8.4966 8.6575 9.7140 9.8069 22.3318 23.0284 23.2408 23.8654 24.6578 25.1484 25.4108 25.9452 26.4873 26.9598 27.5537 27.6429 28.4221 28.5436 29.4703 31.4393 31.6302 31.7077 32.6740 32.8476 33.2868 33.7770 33.9032 36.9358 37.5786 47.5731 47.6830 48.2237 48.3056 48.4022 48.5250 48.6592 48.7015 48.7621 48.8368 48.9899 49.0903 49.3882 49.4224 49.5990 51.4556 51.7395 53.8084 54.1199 54.2929 67.8890 68.4024 69.1844 69.3607 70.0934 74.1323 74.6596 74.8857 75.2543 75.7324 688.3026 688.3826 694.6899 694.8619 696.0178 -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 -0.916554 0.458260 0.459650 0.458445 -0.918129 0.458105 -0.917626 0.460760 0.457110 0.458546 -0.915410 0.457375 -0.917271 0.456081 0.460659 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 8.9166 0.5417 0.5404 0.5416 8.9181 0.5419 8.9176 0.5392 0.5429 0.5415 8.9154 0.5426 8.9173 0.5439 0.5393 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 -0.9166 0.4583 0.4596 0.4584 -0.9181 0.4581 -0.9176 0.4608 0.4571 0.4585 -0.9154 0.4574 -0.9173 0.4561 0.4607 1.6251 0.7741 0.8164 0.8184 1.6212 0.7747 1.6235 0.8138 0.8191 0.7744 1.6262 0.7749 1.6241 0.7768 0.8154 1.6251 0.7741 0.8164 0.8184 1.6212 0.7747 1.6235 0.8138 0.8191 0.7744 1.6262 0.7749 1.6241 0.7768 0.8154 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7753 0.6532 0.1650 0.1630 0.1638 0.6549 0.7757 0.6504 0.6511 0.1655 0.7752 0.1634 0.7755 0.7759 0.6512 0 1 0 2 0 14 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004302735 -381.394449323262 -0.88397 -0.01157 -0.89554 0.01244 -0.00254 0.00990 -1.20335 -0.01231 -1.21567 1.50994 3.83797 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:.5019,.2054,2.2381;-.2395,.4694,2.79;.182,-.5933,1.7588;-.8138,-1.5419,.0819;-1.4695,-.7509,-1.3119;-1.628,-1.4449,-1.959;.9164,.3955,-1.8697;.8689,1.0288,-1.1175;-.625,-.3314,-1.5966;.8355,.9436,-2.6563;-.3708,-1.9545,.8582;.4389,-2.3266,.4934;.5957,2.0369,.2527;-.3274,2.2737,.1181;.5723,1.3884,.9954; 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 211.0479201908 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 3.391e-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:.5019,.2054,2.2381;-.2395,.4694,2.79;.182,-.5933,1.7588;-.8138,-1.5419,.0819;-1.4695,-.7509,-1.3119;-1.628,-1.4449,-1.959;.9164,.3955,-1.8697;.8689,1.0288,-1.1175;-.625,-.3314,-1.5966;.8355,.9436,-2.6563;-.3708,-1.9545,.8582;.4389,-2.3266,.4934;.5957,2.0369,.2527;-.3274,2.2737,.1181;.5723,1.3884,.9954; 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 1118 GEPOL Volume 592.8465 GEPOL Surface-area 501.1519 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42640326 211.04792019 -592.47432345 -945.86223951 353.38791607 -0.05102911 -760.51390922 379.08750597 2.00616981 25.000003526922 25.000003526922 50.000007053843 -25.062093340183 -2.231006613961 -27.293099954144 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 -530.0435 -530.0219 -530.0170 -530.0149 -530.0130 -30.4277 -30.1082 -30.1032 -29.6002 -29.5849 -16.0182 -15.8666 -15.7959 -15.7657 -15.6628 -12.8850 -12.8085 -12.2336 -12.0872 -11.7305 -10.0128 -9.9811 -9.9169 -9.9082 -9.8384 3.2706 4.6077 4.6899 5.3670 5.7053 7.7651 8.5279 8.6630 9.7503 9.8304 22.3352 22.9992 23.2697 23.8803 24.6536 25.1733 25.4078 25.9702 26.5090 26.9575 27.5681 27.6621 28.4462 28.5414 29.4879 31.4753 31.6502 31.7588 32.6627 32.8474 33.2722 33.7907 33.8685 36.9772 37.5570 47.5927 47.6861 48.2183 48.2852 48.3827 48.5305 48.6586 48.6925 48.7528 48.8299 48.9900 49.0912 49.3884 49.4247 49.5853 51.4972 51.7246 53.8074 54.1558 54.3039 67.8989 68.4457 69.1938 69.4164 70.0863 74.2010 74.6639 74.9755 75.2985 75.7569 688.3274 688.4133 694.7908 694.8709 696.0104 -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 -0.917280 0.458009 0.460058 0.458652 -0.917155 0.458319 -0.917559 0.460498 0.456948 0.458202 -0.915545 0.457513 -0.917294 0.456058 0.460577 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 8.9173 0.5420 0.5399 0.5413 8.9172 0.5417 8.9176 0.5395 0.5431 0.5418 8.9155 0.5425 8.9173 0.5439 0.5394 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 -0.9173 0.4580 0.4601 0.4587 -0.9172 0.4583 -0.9176 0.4605 0.4569 0.4582 -0.9155 0.4575 -0.9173 0.4561 0.4606 1.6240 0.7743 0.8161 0.8182 1.6224 0.7745 1.6233 0.8143 0.8192 0.7746 1.6261 0.7748 1.6239 0.7767 0.8155 1.6240 0.7743 0.8161 0.8182 1.6224 0.7745 1.6233 0.8143 0.8192 0.7746 1.6261 0.7748 1.6239 0.7767 0.8155 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7755 0.6522 0.1647 0.1637 0.1641 0.6543 0.7756 0.6519 0.6521 0.1644 0.7757 0.1631 0.7756 0.7761 0.6516 0 1 0 2 0 14 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004296563 -381.394517011386 -0.90189 -0.01724 -0.91913 0.00073 -0.00854 -0.00781 -1.18748 -0.01436 -1.20184 1.51304 3.84584 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:.5028,.2046,2.2357;-.2377,.4709,2.7878;.1817,-.5945,1.7571;-.817,-1.5471,.0815;-1.4649,-.7635,-1.3192;-1.6107,-1.4633,-1.9634;.9157,.4053,-1.8774;.8707,1.0313,-1.1188;-.6245,-.3358,-1.6021;.8135,.9616,-2.6564;-.3807,-1.9526,.8655;.4221,-2.3459,.5069;.6054,2.0416,.2549;-.315,2.2935,.1273;.5763,1.3922,.9964; 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 210.7908361331 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 3.393e-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 0.010 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:.5028,.2046,2.2357;-.2377,.4709,2.7878;.1817,-.5945,1.7571;-.817,-1.5471,.0815;-1.4649,-.7635,-1.3192;-1.6107,-1.4633,-1.9634;.9157,.4053,-1.8774;.8707,1.0313,-1.1188;-.6245,-.3358,-1.6021;.8135,.9616,-2.6564;-.3807,-1.9526,.8655;.4221,-2.3459,.5069;.6054,2.0416,.2549;-.315,2.2935,.1273;.5763,1.3922,.9964; 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 592.8711 GEPOL Surface-area 501.1745 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42641840 210.79083613 -592.21725453 -945.36191713 353.14466259 -0.05114676 -760.51284503 379.08642663 2.00617271 25.000006934658 25.000006934658 50.000013869316 -25.061817041711 -2.230931249816 -27.292748291527 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 -530.0471 -530.0302 -530.0202 -530.0153 -530.0122 -30.4247 -30.1061 -30.1023 -29.6024 -29.5824 -16.0030 -15.8622 -15.7897 -15.7663 -15.6669 -12.8894 -12.8135 -12.2333 -12.0837 -11.7305 -10.0146 -9.9798 -9.9217 -9.9069 -9.8370 3.2746 4.6021 4.6722 5.3774 5.6990 7.7499 8.5259 8.6574 9.7518 9.8327 22.3351 22.9870 23.2886 23.8874 24.6438 25.1739 25.4000 25.9880 26.5186 26.9457 27.5574 27.6634 28.4523 28.5498 29.4756 31.4646 31.6223 31.7778 32.6430 32.8456 33.2426 33.7785 33.8671 36.9949 37.5336 47.6069 47.6809 48.2189 48.2788 48.3758 48.5342 48.6636 48.6881 48.7470 48.8288 48.9926 49.0853 49.3862 49.4304 49.5782 51.5169 51.7064 53.8078 54.1800 54.2946 67.8746 68.4425 69.1726 69.4016 70.0599 74.1702 74.6487 74.9503 75.3391 75.7633 688.3194 688.4094 694.7925 694.8675 695.9792 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 -0.917836 0.457887 0.460338 0.458850 -0.916554 0.458469 -0.917472 0.460303 0.456809 0.458046 -0.915587 0.457637 -0.917417 0.456012 0.460515 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 8.9178 0.5421 0.5397 0.5412 8.9166 0.5415 8.9175 0.5397 0.5432 0.5420 8.9156 0.5424 8.9174 0.5440 0.5395 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 -0.9178 0.4579 0.4603 0.4588 -0.9166 0.4585 -0.9175 0.4603 0.4568 0.4580 -0.9156 0.4576 -0.9174 0.4560 0.4605 1.6233 0.7744 0.8159 0.8179 1.6233 0.7744 1.6234 0.8146 0.8193 0.7747 1.6262 0.7746 1.6236 0.7768 0.8156 1.6233 0.7744 0.8159 0.8179 1.6233 0.7744 1.6234 0.8146 0.8193 0.7747 1.6262 0.7746 1.6236 0.7768 0.8156 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7755 0.6515 0.1646 0.1641 0.1641 0.6540 0.7755 0.6530 0.6529 0.1637 0.7759 0.1625 0.7755 0.7763 0.6517 0 1 0 2 0 14 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004282545 -381.394576240675 -0.91339 -0.02038 -0.93377 -0.00677 -0.01283 -0.01960 -1.16764 -0.01635 -1.18399 1.50802 3.83309 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:.5061,.1984,2.2252;-.2277,.4797,2.7801;.1709,-.5997,1.7507;-.8334,-1.5648,.0839;-1.4429,-.8214,-1.3529;-1.5352,-1.5463,-1.983;.905,.4555,-1.9105;.8669,1.0586,-1.1318;-.6153,-.3639,-1.6237;.7247,1.0345,-2.6637;-.4278,-1.9518,.896;.3507,-2.4217,.5667;.6516,2.0623,.269;-.2565,2.376,.1697;.6007,1.4031,1.0005; 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 209.5147387533 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 3.380e-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 0.008 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:.5061,.1984,2.2252;-.2277,.4797,2.7801;.1709,-.5997,1.7507;-.8334,-1.5648,.0839;-1.4429,-.8214,-1.3529;-1.5352,-1.5463,-1.983;.905,.4555,-1.9105;.8669,1.0586,-1.1318;-.6153,-.3639,-1.6237;.7247,1.0345,-2.6637;-.4278,-1.9518,.896;.3507,-2.4217,.5667;.6516,2.0623,.269;-.2565,2.376,.1697;.6007,1.4031,1.0005; 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 594.3550 GEPOL Surface-area 502.7543 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42637117 209.51473875 -590.94110993 -942.87167182 351.93056190 -0.05176940 -760.47854072 379.05216954 2.00626352 25.000012536684 25.000012536684 50.000025073368 -25.056973546595 -2.230318665701 -27.287292212296 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 -530.0706 -530.0653 -530.0436 -530.0171 -529.9968 -30.3945 -30.0850 -30.0736 -29.5932 -29.5527 -15.9386 -15.8300 -15.7715 -15.7422 -15.6616 -12.8912 -12.8186 -12.2220 -12.0677 -11.7212 -10.0131 -9.9744 -9.9285 -9.9038 -9.8295 3.2779 4.5567 4.5922 5.3951 5.6576 7.6626 8.5009 8.6216 9.7193 9.8513 22.3430 22.9582 23.3873 23.9065 24.5891 25.1542 25.3708 26.0538 26.5540 26.8825 27.5099 27.6520 28.4044 28.5909 29.4230 31.3911 31.5260 31.8531 32.5459 32.7782 33.1164 33.6821 33.8903 37.0089 37.4534 47.6384 47.6575 48.2282 48.2711 48.3772 48.5546 48.6671 48.7083 48.7418 48.8382 48.9989 49.0601 49.3860 49.4502 49.5499 51.5969 51.6930 53.7916 54.2523 54.2660 67.7087 68.3408 69.0639 69.3294 69.9141 73.9652 74.5519 74.8269 75.2967 75.8159 688.2670 688.3752 694.7680 694.8300 695.8574 -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 -0.919138 0.457346 0.460953 0.459519 -0.914513 0.459018 -0.916992 0.459385 0.456446 0.457457 -0.915827 0.457991 -0.917854 0.455911 0.460298 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 8.9191 0.5427 0.5390 0.5405 8.9145 0.5410 8.9170 0.5406 0.5436 0.5425 8.9158 0.5420 8.9179 0.5441 0.5397 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 -0.9191 0.4573 0.4610 0.4595 -0.9145 0.4590 -0.9170 0.4594 0.4564 0.4575 -0.9158 0.4580 -0.9179 0.4559 0.4603 1.6214 0.7748 0.8153 0.8168 1.6262 0.7738 1.6232 0.8155 0.8195 0.7750 1.6263 0.7744 1.6223 0.7768 0.8156 1.6214 0.7748 0.8153 0.8168 1.6262 0.7738 1.6232 0.8155 0.8195 0.7750 1.6263 0.7744 1.6223 0.7768 0.8156 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7758 0.6495 0.1642 0.1656 0.1643 0.6527 0.7750 0.6565 0.6555 0.1609 0.7765 0.1609 0.7753 0.7767 0.6521 0 1 0 2 0 14 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004219458 -381.394678240608 -0.94759 -0.03076 -0.97835 -0.02543 -0.02769 -0.05312 -1.08530 -0.02192 -1.10723 1.47849 3.75803 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:.5055,.1973,2.2234;-.2268,.4799,2.7802;.1679,-.6017,1.7518;-.8405,-1.5701,.0884;-1.4426,-.8255,-1.3506;-1.5351,-1.5454,-1.9839;.896,.4584,-1.9095;.8662,1.0662,-1.134;-.6186,-.3611,-1.6223;.7365,1.0307,-2.6656;-.4289,-1.9588,.8952;.3551,-2.4071,.5651;.6531,2.0645,.2709;-.2546,2.3686,.1667;.6046,1.4025,1.0003; 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 209.5816160808 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 3.390e-02 Time for diagonalization 0.002 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:.5055,.1973,2.2234;-.2268,.4799,2.7802;.1679,-.6017,1.7518;-.8405,-1.5701,.0884;-1.4426,-.8255,-1.3506;-1.5351,-1.5454,-1.9839;.896,.4584,-1.9095;.8662,1.0662,-1.134;-.6186,-.3611,-1.6223;.7365,1.0307,-2.6656;-.4289,-1.9588,.8952;.3551,-2.4071,.5651;.6531,2.0645,.2709;-.2546,2.3686,.1667;.6046,1.4025,1.0003; 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 593.8230 GEPOL Surface-area 502.4554 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42642074 209.58161608 -591.00803682 -942.97418845 351.96615164 -0.05138741 -760.49640903 379.06998829 2.00621635 25.000013866349 25.000013866349 50.000027732699 -25.060121724002 -2.230601910778 -27.290723634780 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 -530.0511 -530.0300 -530.0102 -530.0032 -530.0003 -30.4067 -30.0977 -30.0873 -29.6077 -29.5673 -15.9620 -15.8381 -15.7868 -15.7681 -15.6829 -12.8869 -12.8247 -12.2169 -12.0685 -11.7159 -10.0137 -9.9708 -9.9257 -9.9040 -9.8295 3.2951 4.5730 4.6284 5.4311 5.6873 7.6934 8.5128 8.6301 9.7259 9.8433 22.3511 22.9774 23.3870 23.9054 24.6236 25.1726 25.3839 26.0611 26.5517 26.8924 27.5321 27.6523 28.4015 28.6075 29.4419 31.3867 31.5406 31.8387 32.5918 32.7994 33.1607 33.7266 33.9025 37.0128 37.4661 47.6373 47.6697 48.2252 48.2724 48.3785 48.5505 48.6553 48.6964 48.7407 48.8285 48.9887 49.0448 49.3851 49.4406 49.5473 51.5851 51.7307 53.7968 54.2344 54.2737 67.7791 68.4309 69.1592 69.3897 70.0227 73.9962 74.5992 74.9255 75.3384 75.7881 688.2997 688.3982 694.7622 694.8279 695.8541 -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 -0.918796 0.457497 0.460652 0.459427 -0.915113 0.458836 -0.916689 0.459331 0.456697 0.457536 -0.915509 0.457708 -0.917684 0.455833 0.460273 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 8.9188 0.5425 0.5393 0.5406 8.9151 0.5412 8.9167 0.5407 0.5433 0.5425 8.9155 0.5423 8.9177 0.5442 0.5397 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 -0.9188 0.4575 0.4607 0.4594 -0.9151 0.4588 -0.9167 0.4593 0.4567 0.4575 -0.9155 0.4577 -0.9177 0.4558 0.4603 1.6218 0.7747 0.8155 0.8171 1.6254 0.7739 1.6236 0.8156 0.8193 0.7749 1.6267 0.7745 1.6226 0.7768 0.8157 1.6218 0.7747 0.8155 0.8171 1.6254 0.7739 1.6236 0.8156 0.8193 0.7749 1.6267 0.7745 1.6226 0.7768 0.8157 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7757 0.6502 0.1641 0.1652 0.1639 0.6534 0.7751 0.6559 0.6555 0.1613 0.7763 0.1610 0.7755 0.7767 0.6524 0 1 0 2 0 14 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004219095 -381.394769242771 -0.92523 -0.02715 -0.95238 -0.00757 -0.02370 -0.03127 -1.09243 -0.02345 -1.11588 1.46738 3.72978 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:.5066,.1932,2.2155;-.2195,.4858,2.7756;.1573,-.605,1.7501;-.8553,-1.587,.0908;-1.4262,-.8652,-1.3696;-1.4843,-1.594,-1.9976;.8753,.4958,-1.9295;.8604,1.0931,-1.145;-.6128,-.3756,-1.6316;.6894,1.0741,-2.6736;-.4625,-1.9643,.9134;.3135,-2.4429,.6069;.6846,2.0774,.2812;-.2144,2.4077,.1885;.6256,1.4054,1.001; 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 208.8737718290 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 3.391e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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:.5066,.1932,2.2155;-.2195,.4858,2.7756;.1573,-.605,1.7501;-.8553,-1.587,.0908;-1.4262,-.8652,-1.3696;-1.4843,-1.594,-1.9976;.8753,.4958,-1.9295;.8604,1.0931,-1.145;-.6128,-.3756,-1.6316;.6894,1.0741,-2.6736;-.4625,-1.9643,.9134;.3135,-2.4429,.6069;.6846,2.0774,.2812;-.2144,2.4077,.1885;.6256,1.4054,1.001; 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 594.4591 GEPOL Surface-area 503.4421 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42641581 208.87377183 -590.30018764 -941.58599805 351.28581040 -0.05143669 -760.49491657 379.06850075 2.00622029 25.000015384432 25.000015384432 50.000030768864 -25.059797837232 -2.230472333885 -27.290270171118 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 -530.0641 -530.0354 -530.0317 -529.9989 -529.9955 -30.3974 -30.0928 -30.0824 -29.6088 -29.5626 -15.9514 -15.8299 -15.7947 -15.7659 -15.7016 -12.8843 -12.8312 -12.2055 -12.0597 -11.7046 -10.0200 -9.9661 -9.9256 -9.9056 -9.8295 3.3071 4.5539 4.6056 5.4582 5.6823 7.6591 8.5072 8.6191 9.7132 9.8516 22.3667 22.9817 23.4474 23.9026 24.6134 25.1677 25.3738 26.0909 26.5618 26.8602 27.5120 27.6376 28.3458 28.6389 29.4182 31.3321 31.5127 31.8544 32.5749 32.7594 33.1270 33.7038 33.9234 37.0005 37.4372 47.6374 47.6686 48.2304 48.2760 48.3866 48.5559 48.6423 48.7011 48.7422 48.8267 48.9811 49.0153 49.3888 49.4403 49.5283 51.6235 51.7716 53.7844 54.2532 54.2665 67.7180 68.4223 69.1569 69.3882 70.0224 73.9229 74.5958 74.9027 75.3419 75.7930 688.2777 688.3888 694.7304 694.7970 695.7903 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 -0.918831 0.457365 0.460622 0.459814 -0.914893 0.459043 -0.917165 0.459219 0.457008 0.457948 -0.916030 0.457778 -0.918000 0.455828 0.460295 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 8.9188 0.5426 0.5394 0.5402 8.9149 0.5410 8.9172 0.5408 0.5430 0.5421 8.9160 0.5422 8.9180 0.5442 0.5397 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 -0.9188 0.4574 0.4606 0.4598 -0.9149 0.4590 -0.9172 0.4592 0.4570 0.4579 -0.9160 0.4578 -0.9180 0.4558 0.4603 1.6217 0.7748 0.8156 0.8166 1.6260 0.7737 1.6229 0.8157 0.8189 0.7745 1.6262 0.7745 1.6219 0.7767 0.8157 1.6217 0.7748 0.8156 0.8166 1.6260 0.7737 1.6229 0.8157 0.8189 0.7745 1.6262 0.7745 1.6219 0.7767 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7758 0.6502 0.1638 0.1654 0.1640 0.6528 0.7748 0.6567 0.6562 0.1604 0.7759 0.1604 0.7753 0.7767 0.6526 0 1 0 2 0 14 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004182032 -381.394848509075 -0.91236 -0.02978 -0.94213 -0.01024 -0.02528 -0.03552 -1.04613 -0.02670 -1.07282 1.42822 3.63026 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:.5068,.1895,2.2089;-.2126,.4913,2.7726;.1444,-.6058,1.7499;-.8651,-1.6009,.0904;-1.4045,-.8952,-1.385;-1.4384,-1.627,-2.0086;.8548,.5291,-1.9469;.8502,1.116,-1.155;-.5979,-.3905,-1.637;.6389,1.1119,-2.6826;-.4947,-1.97,.9277;.2789,-2.4712,.6484;.7128,2.0804,.2872;-.1777,2.4367,.2046;.6418,1.4041,1.0016; 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 208.4625300417 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 3.386e-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:.5068,.1895,2.2089;-.2126,.4913,2.7726;.1444,-.6058,1.7499;-.8651,-1.6009,.0904;-1.4045,-.8952,-1.385;-1.4384,-1.627,-2.0086;.8548,.5291,-1.9469;.8502,1.116,-1.155;-.5979,-.3905,-1.637;.6389,1.1119,-2.6826;-.4947,-1.97,.9277;.2789,-2.4712,.6484;.7128,2.0804,.2872;-.1777,2.4367,.2046;.6418,1.4041,1.0016; 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 594.4628 GEPOL Surface-area 503.5915 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42648764 208.46253004 -589.88901769 -940.78124806 350.89223038 -0.05151129 -760.49319080 379.06670316 2.00622525 25.000016251129 25.000016251129 50.000032502259 -25.059725704280 -2.230502579161 -27.290228283441 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 -530.0466 -530.0376 -530.0301 -530.0044 -529.9980 -30.3930 -30.0920 -30.0761 -29.5999 -29.5617 -15.9449 -15.8292 -15.8020 -15.7623 -15.7190 -12.8787 -12.8312 -12.1954 -12.0530 -11.6957 -10.0192 -9.9617 -9.9210 -9.9087 -9.8273 3.3205 4.5444 4.5834 5.4759 5.6727 7.6385 8.5344 8.6326 9.7516 9.8663 22.3667 22.9994 23.4945 23.8854 24.5962 25.1602 25.3673 26.1202 26.5868 26.8364 27.4894 27.6190 28.2872 28.6705 29.4047 31.3085 31.5440 31.8630 32.5917 32.7293 33.1025 33.6960 33.9445 36.9848 37.4206 47.6514 47.6744 48.2411 48.2901 48.3882 48.5596 48.6370 48.7046 48.7421 48.8291 48.9710 48.9981 49.3952 49.4392 49.5207 51.6511 51.8222 53.7712 54.2553 54.2757 67.6852 68.4649 69.1457 69.4349 70.0116 73.9410 74.6698 74.9285 75.4055 75.8256 688.3033 688.3951 694.7499 694.8391 695.7836 -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 -0.918509 0.457466 0.460498 0.460236 -0.915113 0.458983 -0.917111 0.459382 0.457301 0.457978 -0.916952 0.457666 -0.918243 0.455859 0.460558 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 8.9185 0.5425 0.5395 0.5398 8.9151 0.5410 8.9171 0.5406 0.5427 0.5420 8.9170 0.5423 8.9182 0.5441 0.5394 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 -0.9185 0.4575 0.4605 0.4602 -0.9151 0.4590 -0.9171 0.4594 0.4573 0.4580 -0.9170 0.4577 -0.9182 0.4559 0.4606 1.6221 0.7746 0.8157 0.8161 1.6258 0.7737 1.6228 0.8157 0.8188 0.7746 1.6248 0.7746 1.6216 0.7766 0.8154 1.6221 0.7746 0.8157 0.8161 1.6258 0.7737 1.6228 0.8157 0.8188 0.7746 1.6248 0.7746 1.6216 0.7766 0.8154 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7757 0.6508 0.1638 0.1650 0.1644 0.6519 0.7748 0.6561 0.6558 0.1610 0.7758 0.1607 0.7754 0.7766 0.6523 0 1 0 2 0 14 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004157762 -381.394916476589 -0.90557 -0.02861 -0.93417 -0.00242 -0.02203 -0.02445 -0.99867 -0.02622 -1.02490 1.38697 3.52540 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:.5061,.1914,2.2119;-.2151,.4895,2.7741;.1474,-.6034,1.7519;-.8607,-1.5949,.0892;-1.4061,-.8832,-1.3795;-1.4444,-1.6127,-2.0047;.853,.5199,-1.9407;.8459,1.111,-1.1531;-.5985,-.3802,-1.6318;.6522,1.098,-2.6821;-.4879,-1.9681,.9219;.2896,-2.4598,.6387;.7051,2.0724,.2828;-.1874,2.4192,.1975;.6385,1.3993,1.0001; 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 208.8795320361 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 3.371e-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 0.008 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:.5061,.1914,2.2119;-.2151,.4895,2.7741;.1474,-.6034,1.7519;-.8607,-1.5949,.0892;-1.4061,-.8832,-1.3795;-1.4444,-1.6127,-2.0047;.853,.5199,-1.9407;.8459,1.111,-1.1531;-.5985,-.3802,-1.6318;.6522,1.098,-2.6821;-.4879,-1.9681,.9219;.2896,-2.4598,.6387;.7051,2.0724,.2828;-.1874,2.4192,.1975;.6385,1.3993,1.0001; 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 593.6717 GEPOL Surface-area 502.7597 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42658045 208.87953204 -590.30611248 -941.59951145 351.29339897 -0.05137895 -760.51677768 379.09019723 2.00616313 25.000014599899 25.000014599899 50.000029199798 -25.062706900556 -2.230889966847 -27.293596867402 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 -530.0383 -530.0231 -530.0223 -530.0143 -529.9994 -30.4100 -30.1039 -30.0936 -29.6032 -29.5776 -15.9666 -15.8430 -15.8126 -15.7740 -15.7312 -12.8839 -12.8401 -12.2024 -12.0564 -11.6987 -10.0204 -9.9623 -9.9211 -9.9129 -9.8317 3.3283 4.5624 4.5990 5.4839 5.6846 7.6675 8.5656 8.6678 9.8044 9.8784 22.3531 22.9932 23.4799 23.8794 24.6002 25.1674 25.3759 26.0986 26.5784 26.8428 27.5045 27.6274 28.2951 28.6744 29.4272 31.3560 31.5895 31.8648 32.6377 32.7581 33.1416 33.7236 33.9484 36.9976 37.4519 47.6745 47.6848 48.2342 48.2870 48.3802 48.5522 48.6355 48.6929 48.7393 48.8228 48.9638 49.0024 49.3961 49.4358 49.5290 51.6408 51.8229 53.7608 54.2482 54.2727 67.7607 68.5116 69.2155 69.4760 70.0669 74.0535 74.7850 75.0070 75.5170 75.8808 688.3459 688.4314 694.8101 694.9004 695.8352 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 -0.918269 0.457693 0.460432 0.460046 -0.916178 0.458702 -0.917347 0.460057 0.457792 0.458000 -0.917131 0.457561 -0.918132 0.455979 0.460795 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 8.9183 0.5423 0.5396 0.5400 8.9162 0.5413 8.9173 0.5399 0.5422 0.5420 8.9171 0.5424 8.9181 0.5440 0.5392 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 -0.9183 0.4577 0.4604 0.4600 -0.9162 0.4587 -0.9173 0.4601 0.4578 0.4580 -0.9171 0.4576 -0.9181 0.4560 0.4608 1.6225 0.7744 0.8159 0.8165 1.6245 0.7739 1.6229 0.8151 0.8185 0.7745 1.6243 0.7747 1.6222 0.7765 0.8152 1.6225 0.7744 0.8159 0.8165 1.6245 0.7739 1.6229 0.8151 0.8185 0.7745 1.6243 0.7747 1.6222 0.7765 0.8152 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7756 0.6513 0.1639 0.1646 0.1647 0.6519 0.7750 0.6541 0.6543 0.1626 0.7757 0.1616 0.7755 0.7765 0.6521 0 1 0 2 0 14 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004174172 -381.394929741398 -0.89309 -0.02304 -0.91613 0.00107 -0.01456 -0.01349 -1.00970 -0.02397 -1.03367 1.38129 3.51095 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:.5061,.1914,2.2119;-.2151,.4895,2.7741;.1474,-.6034,1.7519;-.8607,-1.5949,.0892;-1.4061,-.8832,-1.3795;-1.4444,-1.6127,-2.0047;.853,.5199,-1.9407;.8459,1.111,-1.1531;-.5985,-.3802,-1.6318;.6522,1.098,-2.6821;-.4879,-1.9681,.9219;.2896,-2.4598,.6387;.7051,2.0724,.2828;-.1874,2.4192,.1975;.6385,1.3993,1.0001; 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 208.8795320361 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 3.371e-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 0.010 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:.5061,.1914,2.2119;-.2151,.4895,2.7741;.1474,-.6034,1.7519;-.8607,-1.5949,.0892;-1.4061,-.8832,-1.3795;-1.4444,-1.6127,-2.0047;.853,.5199,-1.9407;.8459,1.111,-1.1531;-.5985,-.3802,-1.6318;.6522,1.098,-2.6821;-.4879,-1.9681,.9219;.2896,-2.4598,.6387;.7051,2.0724,.2828;-.1874,2.4192,.1975;.6385,1.3993,1.0001; 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 593.6717 GEPOL Surface-area 502.7597 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42651290 208.87953204 -590.30604494 -941.59561252 351.28956759 -0.05137998 -760.51234287 379.08582997 2.00617455 25.000014598667 25.000014598667 50.000029197333 -25.062583939307 -2.230885790402 -27.293469729709 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 -530.0356 -530.0173 -530.0134 -530.0048 -529.9921 -30.4069 -30.1012 -30.0899 -29.6001 -29.5741 -15.9644 -15.8401 -15.8104 -15.7711 -15.7293 -12.8813 -12.8378 -12.2003 -12.0538 -11.6963 -10.0173 -9.9596 -9.9179 -9.9101 -9.8288 3.3297 4.5636 4.6007 5.4855 5.6860 7.6692 8.5673 8.6696 9.8061 9.8807 22.3544 22.9947 23.4809 23.8812 24.6015 25.1697 25.3779 26.1004 26.5800 26.8447 27.5066 27.6293 28.2969 28.6759 29.4287 31.3584 31.5921 31.8674 32.6399 32.7604 33.1444 33.7258 33.9507 37.0000 37.4538 47.6771 47.6871 48.2367 48.2894 48.3820 48.5546 48.6378 48.6953 48.7412 48.8249 48.9662 49.0045 49.3981 49.4383 49.5310 51.6429 51.8250 53.7629 54.2503 54.2748 67.7631 68.5137 69.2181 69.4780 70.0690 74.0556 74.7867 75.0096 75.5194 75.8831 688.3510 688.4384 694.8164 694.9064 695.8412 -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 -0.918155 0.457649 0.460392 0.460029 -0.916202 0.458673 -0.917272 0.460034 0.457781 0.457992 -0.917086 0.457508 -0.918063 0.455955 0.460766 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 8.9182 0.5424 0.5396 0.5400 8.9162 0.5413 8.9173 0.5400 0.5422 0.5420 8.9171 0.5425 8.9181 0.5440 0.5392 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 -0.9182 0.4576 0.4604 0.4600 -0.9162 0.4587 -0.9173 0.4600 0.4578 0.4580 -0.9171 0.4575 -0.9181 0.4560 0.4608 1.6226 0.7745 0.8159 0.8166 1.6245 0.7739 1.6231 0.8151 0.8185 0.7746 1.6244 0.7747 1.6223 0.7765 0.8152 1.6226 0.7745 0.8159 0.8166 1.6245 0.7739 1.6231 0.8151 0.8185 0.7746 1.6244 0.7747 1.6223 0.7765 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7756 0.6514 0.1640 0.1646 0.1648 0.6519 0.7750 0.6540 0.6542 0.1627 0.7757 0.1617 0.7756 0.7765 0.6521 0 1 0 2 0 14 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004174172 -381.394862195049 -0.89309 -0.02294 -0.91603 0.00107 -0.01424 -0.01318 -1.00970 -0.02417 -1.03387 1.38137 3.51115