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:-.0487,.4228,2.1987;.7087,.4894,2.7886;.0348,-.4693,1.7831;-.3324,-1.7635,.1565;-1.1731,-1.2458,-1.2455;-1.8839,-.7146,-.8706;.6191,.5837,-2.0761;.1785,1.1168,-2.7709;-.5297,-.5782,-1.5888;.6004,1.1577,-1.2701;.1999,-1.9681,.9681;1.1159,-1.9234,.6614;.5233,2.0958,.1565;.3069,1.4886,.904;-.2787,2.6115,.0242; 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 210.3241807357 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 3.308e-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:-.0487,.4228,2.1987;.7087,.4894,2.7886;.0348,-.4693,1.7831;-.3324,-1.7635,.1565;-1.1731,-1.2458,-1.2455;-1.8839,-.7146,-.8706;.6191,.5837,-2.0761;.1785,1.1168,-2.7709;-.5297,-.5782,-1.5888;.6004,1.1577,-1.2701;.1999,-1.9681,.9681;1.1159,-1.9234,.6614;.5233,2.0958,.1565;.3069,1.4886,.904;-.2787,2.6115,.0242; 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 1095 GEPOL Volume 590.8065 GEPOL Surface-area 498.3307 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42659783 210.32418074 -591.75077857 -944.26132135 352.51054278 -0.05368851 -760.44694504 379.02034721 2.00634861 25.000011132782 25.000011132782 50.000022265565 -25.053160843897 -2.230797893331 -27.283958737228 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 -530.0679 -530.0545 -530.0306 -530.0229 -530.0149 -30.3931 -30.0841 -30.0449 -29.5510 -29.5104 -15.8659 -15.8406 -15.7934 -15.7001 -15.6845 -12.9200 -12.8105 -12.1845 -12.0797 -11.7328 -10.0322 -9.9545 -9.9178 -9.8398 -9.8262 3.2022 4.5061 4.7972 5.3424 5.6060 7.7958 8.4979 8.6030 9.8501 9.8710 22.1804 22.6390 23.4692 24.2583 24.4594 25.1219 25.5370 25.5642 26.3554 27.2869 27.4493 27.6508 28.4095 28.8492 29.0309 31.5281 31.7246 31.8716 32.3433 32.8863 33.0167 33.7121 34.2319 36.9901 37.7056 47.5720 47.7747 48.2348 48.2894 48.4231 48.5291 48.6586 48.7332 48.7764 48.8420 49.0006 49.0785 49.3785 49.4902 49.5378 51.4458 51.7902 53.7106 54.0675 54.2707 67.8683 68.1678 68.9383 69.5279 69.5508 74.2584 74.7019 75.1361 75.5501 75.8936 688.3717 688.4184 694.8810 695.0531 696.0516 -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 -0.918040 0.458154 0.458923 0.460229 -0.916870 0.456751 -0.917209 0.457588 0.458899 0.461280 -0.916060 0.456782 -0.918319 0.460196 0.457696 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 8.9180 0.5418 0.5411 0.5398 8.9169 0.5432 8.9172 0.5424 0.5411 0.5387 8.9161 0.5432 8.9183 0.5398 0.5423 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 -0.9180 0.4582 0.4589 0.4602 -0.9169 0.4568 -0.9172 0.4576 0.4589 0.4613 -0.9161 0.4568 -0.9183 0.4602 0.4577 1.6227 0.7741 0.8176 0.8151 1.6255 0.7756 1.6249 0.7754 0.8181 0.8143 1.6273 0.7757 1.6223 0.8164 0.7743 1.6227 0.7741 0.8176 0.8151 1.6255 0.7756 1.6249 0.7754 0.8181 0.8143 1.6273 0.7757 1.6223 0.8164 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.6486 0.1670 0.1685 0.1674 0.6490 0.7761 0.6475 0.7758 0.1691 0.6476 0.1650 0.7759 0.6496 0.7752 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.004298614 -381.394503961477 -0.26647 0.00066 -0.26581 1.36326 0.02298 1.38624 -0.15483 -0.00108 -0.15591 1.42008 3.60956 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:-.0485,.4248,2.1961;.7069,.4936,2.7881;.0389,-.4677,1.7843;-.3163,-1.7654,.1427;-1.1776,-1.248,-1.2449;-1.8857,-.7118,-.8739;.6112,.5853,-2.0771;.1739,1.1179,-2.752;-.5337,-.5879,-1.5998;.6104,1.1559,-1.2703;.1949,-1.9656,.9645;1.1142,-1.9373,.6774;.5212,2.0984,.1526;.3108,1.4936,.9036;-.2794,2.6173,.0281; 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 210.4475890811 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 3.302e-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:-.0485,.4248,2.1961;.7069,.4936,2.7881;.0389,-.4677,1.7843;-.3163,-1.7654,.1427;-1.1776,-1.248,-1.2449;-1.8857,-.7118,-.8739;.6112,.5853,-2.0771;.1739,1.1179,-2.752;-.5337,-.5879,-1.5998;.6104,1.1559,-1.2703;.1949,-1.9656,.9645;1.1142,-1.9373,.6774;.5212,2.0984,.1526;.3108,1.4936,.9036;-.2794,2.6173,.0281; 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 1099 GEPOL Volume 589.9449 GEPOL Surface-area 497.6201 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42690841 210.44758908 -591.87449749 -944.50012733 352.62562984 -0.05307963 -760.49940655 379.07249814 2.00621098 25.000013153936 25.000013153936 50.000026307872 -25.060139460560 -2.231301724157 -27.291441184718 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 -530.0400 -530.0392 -530.0268 -530.0195 -530.0146 -30.4191 -30.0946 -30.0917 -29.5700 -29.5634 -15.8803 -15.8704 -15.8142 -15.7521 -15.7240 -12.9322 -12.8290 -12.1947 -12.0812 -11.7285 -10.0419 -9.9637 -9.9286 -9.8437 -9.8269 3.2337 4.5568 4.8049 5.4074 5.6409 7.8142 8.5548 8.6059 9.8641 9.8944 22.1929 22.6264 23.5053 24.2687 24.4415 25.1390 25.5380 25.6797 26.3475 27.2911 27.4269 27.7020 28.4140 28.8484 29.0484 31.5594 31.7655 31.8548 32.3714 32.9536 33.0249 33.7187 34.2727 37.0486 37.6326 47.5576 47.7814 48.2320 48.2826 48.4053 48.5143 48.6248 48.7104 48.7615 48.8314 48.9901 49.0640 49.3705 49.4688 49.5122 51.4788 51.8078 53.7230 54.1230 54.2522 67.9996 68.3706 68.8956 69.6421 69.8355 74.3386 74.7138 75.2614 75.6446 75.9657 688.3942 688.4609 694.9120 694.9974 696.0285 -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 -0.917937 0.458132 0.459048 0.460460 -0.916908 0.456779 -0.918111 0.457874 0.459535 0.461340 -0.916539 0.456946 -0.918491 0.460216 0.457656 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 8.9179 0.5419 0.5410 0.5395 8.9169 0.5432 8.9181 0.5421 0.5405 0.5387 8.9165 0.5431 8.9185 0.5398 0.5423 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 -0.9179 0.4581 0.4590 0.4605 -0.9169 0.4568 -0.9181 0.4579 0.4595 0.4613 -0.9165 0.4569 -0.9185 0.4602 0.4577 1.6228 0.7741 0.8175 0.8152 1.6254 0.7757 1.6242 0.7747 0.8173 0.8147 1.6263 0.7754 1.6219 0.8164 0.7744 1.6228 0.7741 0.8175 0.8152 1.6254 0.7757 1.6242 0.7747 0.8173 0.8147 1.6263 0.7754 1.6219 0.8164 0.7744 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7753 0.6493 0.1667 0.1679 0.1671 0.6495 0.7760 0.6483 0.7754 0.1676 0.6488 0.1645 0.7759 0.6498 0.7753 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.004293665 -381.394914149249 -0.21827 -0.00225 -0.22053 1.34714 0.02539 1.37253 -0.12848 -0.00194 -0.13042 1.39623 3.54895 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:-.0463,.4272,2.1959;.7101,.4934,2.7867;.0369,-.4655,1.7843;-.3187,-1.761,.1484;-1.1734,-1.2525,-1.2501;-1.8866,-.7221,-.8808;.6117,.5895,-2.0755;.1711,1.1157,-2.7482;-.5349,-.5878,-1.6038;.6037,1.1595,-1.2698;.1941,-1.9671,.9661;1.1125,-1.9466,.6794;.5242,2.1025,.1541;.3114,1.4939,.901;-.2749,2.6241,.0316; 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 210.3686741528 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 3.303e-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:-.0463,.4272,2.1959;.7101,.4934,2.7867;.0369,-.4655,1.7843;-.3187,-1.761,.1484;-1.1734,-1.2525,-1.2501;-1.8866,-.7221,-.8808;.6117,.5895,-2.0755;.1711,1.1157,-2.7482;-.5349,-.5878,-1.6038;.6037,1.1595,-1.2698;.1941,-1.9671,.9661;1.1125,-1.9466,.6794;.5242,2.1025,.1541;.3114,1.4939,.901;-.2749,2.6241,.0316; 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 1097 GEPOL Volume 589.9858 GEPOL Surface-area 497.7358 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42688139 210.36867415 -591.79555555 -944.33010028 352.53454473 -0.05315762 -760.51225723 379.08537584 2.00617672 25.000015095373 25.000015095373 50.000030190747 -25.061939563369 -2.231372135058 -27.293311698427 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 -530.0334 -530.0276 -530.0200 -530.0189 -530.0170 -30.4274 -30.1090 -30.0964 -29.5790 -29.5777 -15.8984 -15.8851 -15.8191 -15.7639 -15.7318 -12.9317 -12.8234 -12.1991 -12.0780 -11.7328 -10.0432 -9.9640 -9.9261 -9.8517 -9.8344 3.2413 4.5660 4.7998 5.4244 5.6479 7.8149 8.5660 8.6125 9.8736 9.8950 22.2144 22.6375 23.5039 24.2815 24.4420 25.1481 25.5421 25.7193 26.3645 27.3016 27.4334 27.7122 28.3838 28.8450 29.0488 31.5677 31.7581 31.8784 32.3720 32.9687 33.0170 33.7141 34.2755 37.0461 37.6526 47.5753 47.7786 48.2282 48.2809 48.3975 48.5044 48.6267 48.7074 48.7607 48.8192 48.9862 49.0578 49.3766 49.4671 49.5118 51.4713 51.8209 53.7291 54.1287 54.2734 68.0348 68.3836 68.9287 69.6453 69.9102 74.3792 74.7776 75.2334 75.6126 75.9926 688.4022 688.4744 694.9246 695.0009 696.0186 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 -0.917798 0.458216 0.459113 0.460414 -0.916784 0.456821 -0.918050 0.457720 0.459432 0.461112 -0.916655 0.457048 -0.918488 0.460251 0.457649 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 0.5418 0.5409 0.5396 8.9168 0.5432 8.9181 0.5423 0.5406 0.5389 8.9167 0.5430 8.9185 0.5397 0.5424 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9178 0.4582 0.4591 0.4604 -0.9168 0.4568 -0.9181 0.4577 0.4594 0.4611 -0.9167 0.4570 -0.9185 0.4603 0.4576 1.6230 0.7741 0.8174 0.8154 1.6254 0.7756 1.6240 0.7747 0.8175 0.8150 1.6258 0.7754 1.6219 0.8164 0.7744 1.6230 0.7741 0.8174 0.8154 1.6254 0.7756 1.6240 0.7747 0.8175 0.8150 1.6258 0.7754 1.6219 0.8164 0.7744 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.6498 0.1666 0.1672 0.1667 0.6499 0.7760 0.6490 0.7756 0.1671 0.6492 0.1645 0.7758 0.6499 0.7753 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.004288528 -381.394942628529 -0.24108 -0.00204 -0.24311 1.33536 0.02488 1.36024 -0.12677 -0.00052 -0.12729 1.38765 3.52712 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:-.0455,.4289,2.1946;.7103,.4954,2.7864;.0388,-.4636,1.7835;-.3168,-1.7648,.146;-1.1741,-1.2565,-1.2545;-1.8867,-.7256,-.8851;.6085,.5916,-2.0757;.1654,1.1206,-2.7447;-.5343,-.5929,-1.6069;.6057,1.1586,-1.2681;.191,-1.9683,.9671;1.1115,-1.9545,.6866;.5256,2.1062,.1541;.3148,1.4997,.903;-.2731,2.6286,.0331; 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 210.2410769574 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 3.313e-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:-.0455,.4289,2.1946;.7103,.4954,2.7864;.0388,-.4636,1.7835;-.3168,-1.7648,.146;-1.1741,-1.2565,-1.2545;-1.8867,-.7256,-.8851;.6085,.5916,-2.0757;.1654,1.1206,-2.7447;-.5343,-.5929,-1.6069;.6057,1.1586,-1.2681;.191,-1.9683,.9671;1.1115,-1.9545,.6866;.5256,2.1062,.1541;.3148,1.4997,.903;-.2731,2.6286,.0331; 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 1098 GEPOL Volume 590.1463 GEPOL Surface-area 497.9211 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42684822 210.24107696 -591.66792518 -944.07866707 352.41074189 -0.05304543 -760.51009112 379.08324290 2.00618230 25.000017704574 25.000017704574 50.000035409149 -25.061793731884 -2.231298709816 -27.293092441699 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 -530.0290 -530.0259 -530.0195 -530.0176 -530.0107 -30.4233 -30.1047 -30.0959 -29.5789 -29.5771 -15.8971 -15.8821 -15.8175 -15.7662 -15.7372 -12.9304 -12.8188 -12.1938 -12.0768 -11.7283 -10.0400 -9.9653 -9.9283 -9.8461 -9.8340 3.2440 4.5640 4.7951 5.4293 5.6482 7.8075 8.5670 8.6041 9.8701 9.8892 22.2298 22.6386 23.5102 24.2869 24.4414 25.1500 25.5455 25.7263 26.3689 27.2976 27.4255 27.7112 28.3740 28.8459 29.0417 31.5691 31.7420 31.8679 32.3661 32.9735 32.9999 33.7132 34.2714 37.0615 37.6393 47.5681 47.7825 48.2316 48.2841 48.3975 48.5136 48.6255 48.7080 48.7573 48.8191 48.9854 49.0541 49.3770 49.4652 49.5112 51.4822 51.8270 53.7383 54.1511 54.2713 68.0120 68.3840 68.9058 69.6441 69.9062 74.3668 74.7434 75.2488 75.6071 75.9808 688.3966 688.4707 694.9130 694.9765 695.9950 -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 -0.917739 0.458220 0.459101 0.460395 -0.916836 0.456793 -0.917958 0.457762 0.459376 0.460949 -0.916520 0.457080 -0.918522 0.460258 0.457639 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 8.9177 0.5418 0.5409 0.5396 8.9168 0.5432 8.9180 0.5422 0.5406 0.5391 8.9165 0.5429 8.9185 0.5397 0.5424 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9177 0.4582 0.4591 0.4604 -0.9168 0.4568 -0.9180 0.4578 0.4594 0.4609 -0.9165 0.4571 -0.9185 0.4603 0.4576 1.6231 0.7740 0.8174 0.8155 1.6252 0.7756 1.6240 0.7747 0.8176 0.8152 1.6259 0.7754 1.6218 0.8163 0.7745 1.6231 0.7740 0.8174 0.8155 1.6252 0.7756 1.6240 0.7747 0.8176 0.8152 1.6259 0.7754 1.6218 0.8163 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.6501 0.1664 0.1670 0.1663 0.6504 0.7761 0.6494 0.7755 0.1668 0.6496 0.1643 0.7758 0.6501 0.7753 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.004281654 -381.394947874925 -0.22933 -0.00163 -0.23096 1.32985 0.02445 1.35429 -0.11437 0.00044 -0.11394 1.37856 3.50403 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:-.0455,.4289,2.1946;.7103,.4954,2.7864;.0388,-.4636,1.7835;-.3168,-1.7648,.146;-1.1741,-1.2565,-1.2545;-1.8867,-.7256,-.8851;.6085,.5916,-2.0757;.1654,1.1206,-2.7447;-.5343,-.5929,-1.6069;.6057,1.1586,-1.2681;.191,-1.9683,.9671;1.1115,-1.9545,.6866;.5256,2.1062,.1541;.3148,1.4997,.903;-.2731,2.6286,.0331; 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 210.2410769574 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 3.313e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.0455,.4289,2.1946;.7103,.4954,2.7864;.0388,-.4636,1.7835;-.3168,-1.7648,.146;-1.1741,-1.2565,-1.2545;-1.8867,-.7256,-.8851;.6085,.5916,-2.0757;.1654,1.1206,-2.7447;-.5343,-.5929,-1.6069;.6057,1.1586,-1.2681;.191,-1.9683,.9671;1.1115,-1.9545,.6866;.5256,2.1062,.1541;.3148,1.4997,.903;-.2731,2.6286,.0331; 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 1098 GEPOL Volume 590.1463 GEPOL Surface-area 497.9211 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42686539 210.24107696 -591.66794235 -944.07887451 352.41093216 -0.05307219 -760.51005151 379.08318612 2.00618249 25.000017701826 25.000017701826 50.000035403651 -25.061808547526 -2.231298629920 -27.293107177446 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 -530.0333 -530.0234 -530.0179 -530.0157 -530.0139 -30.4234 -30.1056 -30.0951 -29.5789 -29.5771 -15.8976 -15.8823 -15.8168 -15.7659 -15.7378 -12.9302 -12.8192 -12.1940 -12.0768 -11.7281 -10.0404 -9.9651 -9.9280 -9.8466 -9.8344 3.2439 4.5637 4.7954 5.4293 5.6482 7.8077 8.5666 8.6045 9.8705 9.8893 22.2299 22.6384 23.5104 24.2872 24.4413 25.1496 25.5457 25.7256 26.3692 27.2981 27.4254 27.7109 28.3738 28.8461 29.0416 31.5691 31.7419 31.8683 32.3663 32.9730 33.0001 33.7130 34.2715 37.0612 37.6393 47.5681 47.7824 48.2317 48.2842 48.3976 48.5133 48.6253 48.7083 48.7580 48.8186 48.9855 49.0539 49.3771 49.4647 49.5112 51.4822 51.8272 53.7381 54.1505 54.2717 68.0120 68.3837 68.9064 69.6438 69.9061 74.3669 74.7431 75.2492 75.6067 75.9811 688.3958 688.4710 694.9113 694.9777 695.9948 -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 -0.917692 0.458225 0.459047 0.460299 -0.916774 0.456760 -0.917997 0.457771 0.459370 0.460943 -0.916503 0.457179 -0.918496 0.460253 0.457614 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 8.9177 0.5418 0.5410 0.5397 8.9168 0.5432 8.9180 0.5422 0.5406 0.5391 8.9165 0.5428 8.9185 0.5397 0.5424 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9177 0.4582 0.4590 0.4603 -0.9168 0.4568 -0.9180 0.4578 0.4594 0.4609 -0.9165 0.4572 -0.9185 0.4603 0.4576 1.6231 0.7740 0.8174 0.8156 1.6253 0.7756 1.6240 0.7747 0.8175 0.8152 1.6259 0.7753 1.6218 0.8163 0.7745 1.6231 0.7740 0.8174 0.8156 1.6253 0.7756 1.6240 0.7747 0.8175 0.8152 1.6259 0.7753 1.6218 0.8163 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.6502 0.1664 0.1669 0.1662 0.6506 0.7761 0.6495 0.7755 0.1667 0.6497 0.1643 0.7757 0.6501 0.7753 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.004281654 -381.394965043742 -0.22933 -0.00172 -0.23106 1.32985 0.02460 1.35445 -0.11437 0.00039 -0.11398 1.37873 3.50446