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:-.7411,.6175,2.0401;-1.2882,1.3934,2.1695;-1.2271,.0477,1.4011;-2.2487,-1.7851,.643;1.4763,.5793,-1.5949;1.2393,1.4226,-1.984;-.34,-1.4008,-1.7285;-.6278,-1.4032,-2.6424;1.6198,.7606,-.6384;.3795,-.7337,-1.6696;-2.0605,-.9193,.2771;-1.448,-1.0763,-.4755;1.6964,1.1151,1.0236;2.2993,.5476,1.506;.8076,.9566,1.4143; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.7298310739 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 3.221e-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 0.012 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.7411,.6175,2.0401;-1.2882,1.3934,2.1695;-1.2271,.0477,1.4011;-2.2487,-1.7851,.643;1.4763,.5793,-1.5949;1.2393,1.4226,-1.984;-.34,-1.4008,-1.7285;-.6278,-1.4032,-2.6424;1.6198,.7606,-.6384;.3795,-.7337,-1.6696;-2.0605,-.9193,.2771;-1.448,-1.0763,-.4755;1.6964,1.1151,1.0236;2.2993,.5476,1.506;.8076,.9566,1.4143; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1113 GEPOL Volume 589.5429 GEPOL Surface-area 498.3152 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42459538 206.72983107 -588.15442646 -937.66351644 349.50908999 -0.04232923 -760.55461077 379.13001539 2.00605222 24.999972519736 24.999972519736 49.999945039471 -25.072595508924 -2.232221781695 -27.304817290620 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9792 -529.9524 -529.9517 -529.9434 -529.9229 -30.3731 -30.0805 -30.0587 -29.5729 -29.5530 -16.1134 -15.9427 -15.9186 -15.8830 -15.7507 -13.0764 -13.0527 -11.8941 -11.8457 -11.1969 -10.0787 -9.9826 -9.9318 -9.8951 -9.7888 3.5105 4.5680 4.5943 5.5152 5.5481 7.7438 8.8227 8.8542 10.0786 10.1217 22.6811 23.1448 23.4947 23.6903 24.5073 25.0371 25.5043 25.7992 26.0753 26.9891 27.5528 27.6781 27.9777 28.4525 28.8733 31.6613 31.7847 32.6899 32.8444 33.0228 33.3020 33.7703 33.9755 36.3820 36.5362 47.3991 47.5603 48.2382 48.3992 48.4814 48.6576 48.7147 48.7384 48.7722 48.8201 48.9890 49.0340 49.4455 49.4856 49.5921 52.4978 52.7777 53.5248 54.3700 54.4053 68.3328 69.1320 69.4037 69.5082 69.8677 74.7692 75.3792 75.6363 76.1824 76.4325 688.4619 688.5339 694.7860 694.9424 695.7521 -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 -0.922790 0.458251 0.463299 0.458763 -0.924276 0.457735 -0.922375 0.459110 0.463557 0.464794 -0.920243 0.464163 -0.921715 0.458390 0.463337 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 8.9228 0.5417 0.5367 0.5412 8.9243 0.5423 8.9224 0.5409 0.5364 0.5352 8.9202 0.5358 8.9217 0.5416 0.5367 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 -0.9228 0.4583 0.4633 0.4588 -0.9243 0.4577 -0.9224 0.4591 0.4636 0.4648 -0.9202 0.4642 -0.9217 0.4584 0.4633 1.6154 0.7743 0.8131 0.7737 1.6120 0.7752 1.6164 0.7742 0.8123 0.8108 1.6204 0.8123 1.6175 0.7740 0.8132 1.6154 0.7743 0.8131 0.7737 1.6120 0.7752 1.6164 0.7742 0.8123 0.8108 1.6204 0.8123 1.6175 0.7740 0.8132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7748 0.6481 0.1622 0.1644 0.7746 0.7753 0.6497 0.1563 0.7737 0.6532 0.1602 0.1625 0.6513 0.7747 0.6500 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.003969356 -381.393010143649 -0.46333 -0.03172 -0.49506 0.12194 -0.00647 0.11547 -0.25864 -0.00995 -0.26859 0.57494 1.46139 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:-.741,.5995,2.05;-1.2693,1.396,2.1561;-1.2308,.0454,1.398;-2.2437,-1.7728,.6521;1.5249,.5729,-1.5854;1.2181,1.3944,-1.9858;-.3061,-1.4177,-1.7203;-.659,-1.4052,-2.6166;1.6088,.7761,-.6232;.3569,-.6858,-1.6969;-2.0634,-.9137,.2593;-1.4528,-1.0963,-.4915;1.6975,1.1383,1.0387;2.2933,.5373,1.496;.8035,.9535,1.411; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.1822246112 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 3.286e-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:-.741,.5995,2.05;-1.2693,1.396,2.1561;-1.2308,.0454,1.398;-2.2437,-1.7728,.6521;1.5249,.5729,-1.5854;1.2181,1.3944,-1.9858;-.3061,-1.4177,-1.7203;-.659,-1.4052,-2.6166;1.6088,.7761,-.6232;.3569,-.6858,-1.6969;-2.0634,-.9137,.2593;-1.4528,-1.0963,-.4915;1.6975,1.1383,1.0387;2.2933,.5373,1.496;.8035,.9535,1.411; 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 1117 GEPOL Volume 592.0399 GEPOL Surface-area 499.8188 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42599314 206.18222461 -587.60821775 -936.51431747 348.90609972 -0.04438967 -760.49774267 379.07174953 2.00621055 24.999978698480 24.999978698480 49.999957396960 -25.063313830070 -2.231327289463 -27.294641119533 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9938 -529.9913 -529.9820 -529.9750 -529.9702 -30.3499 -30.0605 -30.0347 -29.5511 -29.5353 -15.9660 -15.8625 -15.8605 -15.8314 -15.7112 -13.0605 -13.0038 -11.9661 -11.8941 -11.3173 -10.0139 -9.9798 -9.9381 -9.8812 -9.8386 3.4721 4.5284 4.5575 5.4843 5.5055 7.6680 8.7444 8.7862 10.0085 10.0562 22.5884 23.1312 23.5176 23.7112 24.4766 25.0583 25.6080 25.7963 26.0452 27.0273 27.6290 27.7287 28.0175 28.5227 28.9794 31.5091 31.6650 32.5288 32.6556 32.7717 33.1120 33.7401 34.0164 36.4881 36.6728 47.5135 47.5538 48.2282 48.3583 48.4415 48.6473 48.6849 48.7205 48.7632 48.8415 48.9877 48.9990 49.4066 49.4493 49.5425 52.3447 52.4948 53.5882 54.3043 54.3989 68.1736 69.0400 69.2234 69.3179 69.8076 74.3544 75.2031 75.4371 76.0528 76.0782 688.4017 688.4180 694.8775 694.9518 695.7946 -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 -0.921466 0.458119 0.462508 0.458450 -0.921145 0.457185 -0.920579 0.458227 0.462752 0.461824 -0.919477 0.462831 -0.920453 0.458384 0.462839 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 8.9215 0.5419 0.5375 0.5415 8.9211 0.5428 8.9206 0.5418 0.5372 0.5382 8.9195 0.5372 8.9205 0.5416 0.5372 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 -0.9215 0.4581 0.4625 0.4585 -0.9211 0.4572 -0.9206 0.4582 0.4628 0.4618 -0.9195 0.4628 -0.9205 0.4584 0.4628 1.6176 0.7742 0.8137 0.7738 1.6177 0.7753 1.6181 0.7746 0.8130 0.8135 1.6213 0.8134 1.6197 0.7740 0.8134 1.6176 0.7742 0.8137 0.7738 1.6177 0.7753 1.6181 0.7746 0.8130 0.8135 1.6213 0.8134 1.6197 0.7740 0.8134 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7751 0.6489 0.1631 0.1646 0.7749 0.7762 0.6489 0.1615 0.7751 0.6517 0.1617 0.1643 0.6515 0.7750 0.6497 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.003970073 -381.394406315237 -0.66501 -0.02315 -0.68817 0.15301 -0.00362 0.14939 -0.32109 -0.00165 -0.32274 0.77463 1.96895 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:-.7427,.5775,2.0583;-1.2479,1.3953,2.1365;-1.2336,.0408,1.3908;-2.2358,-1.7583,.6544;1.5449,.5638,-1.5772;1.1897,1.3653,-1.986;-.2827,-1.428,-1.7123;-.6784,-1.3775,-2.5936;1.6038,.7866,-.6153;.3592,-.6769,-1.6916;-2.0722,-.905,.2376;-1.4414,-1.1009,-.495;1.6898,1.16,1.0473;2.2854,.5303,1.4712;.7987,.9489,1.4163; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.0871646057 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 3.322e-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 0.005 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:-.7427,.5775,2.0583;-1.2479,1.3953,2.1365;-1.2336,.0408,1.3908;-2.2358,-1.7583,.6544;1.5449,.5638,-1.5772;1.1897,1.3653,-1.986;-.2827,-1.428,-1.7123;-.6784,-1.3775,-2.5936;1.6038,.7866,-.6153;.3592,-.6769,-1.6916;-2.0722,-.905,.2376;-1.4414,-1.1009,-.495;1.6898,1.16,1.0473;2.2854,.5303,1.4712;.7987,.9489,1.4163; 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 1120 GEPOL Volume 593.5016 GEPOL Surface-area 500.7473 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42637729 206.08716461 -587.51354189 -936.25040793 348.73686604 -0.04594886 -760.46591653 379.03953924 2.00629707 24.999983529263 24.999983529263 49.999967058525 -25.057728213891 -2.230878275692 -27.288606489583 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 -530.0117 -530.0053 -530.0043 -530.0008 -529.9961 -30.3448 -30.0504 -30.0310 -29.5412 -29.5232 -15.8743 -15.8389 -15.7876 -15.7631 -15.6866 -13.0512 -12.9844 -12.0244 -11.9438 -11.4160 -9.9972 -9.9770 -9.9376 -9.8692 -9.8466 3.4410 4.4985 4.5374 5.4673 5.4896 7.6095 8.7063 8.7423 9.9752 10.0020 22.5188 23.1198 23.5091 23.7010 24.4523 25.0751 25.6405 25.8041 26.0392 27.0637 27.6617 27.7577 28.1117 28.6142 29.1000 31.4280 31.5977 32.4036 32.5288 32.6821 33.0287 33.7792 34.0720 36.5939 36.7477 47.5635 47.5958 48.2047 48.3226 48.4032 48.6111 48.6784 48.7068 48.7745 48.8631 48.9825 48.9983 49.4110 49.4424 49.5225 52.1438 52.2800 53.6089 54.2614 54.3779 68.0777 68.9303 69.1093 69.1786 69.6468 74.1819 75.0417 75.3461 75.8356 75.9136 688.3703 688.3720 694.9283 694.9781 695.8263 -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 -0.920083 0.457965 0.461641 0.458032 -0.919745 0.456854 -0.919090 0.457636 0.461931 0.461050 -0.919073 0.461974 -0.919326 0.458086 0.462148 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 8.9201 0.5420 0.5384 0.5420 8.9197 0.5431 8.9191 0.5424 0.5381 0.5390 8.9191 0.5380 8.9193 0.5419 0.5379 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 -0.9201 0.4580 0.4616 0.4580 -0.9197 0.4569 -0.9191 0.4576 0.4619 0.4610 -0.9191 0.4620 -0.9193 0.4581 0.4621 1.6198 0.7742 0.8144 0.7740 1.6201 0.7753 1.6203 0.7749 0.8136 0.8141 1.6220 0.8141 1.6216 0.7740 0.8139 1.6198 0.7742 0.8144 0.7740 1.6201 0.7753 1.6203 0.7749 0.8136 0.8141 1.6220 0.8141 1.6216 0.7740 0.8139 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7754 0.6496 0.1639 0.1650 0.7753 0.7766 0.6489 0.1633 0.7759 0.6510 0.1633 0.1653 0.6509 0.7754 0.6497 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.003987070 -381.394691360045 -0.72782 -0.01696 -0.74478 0.18064 -0.00236 0.17828 -0.34926 0.00029 -0.34897 0.84159 2.13914 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:-.741,.5645,2.0607;-1.2366,1.3883,2.1293;-1.232,.0348,1.3878;-2.2323,-1.7484,.6533;1.5418,.5601,-1.5723;1.1823,1.3534,-1.9846;-.2798,-1.4268,-1.7077;-.6798,-1.3652,-2.5827;1.6035,.7892,-.6136;.3669,-.6844,-1.6816;-2.0784,-.8982,.2269;-1.4389,-1.0977,-.4977;1.6842,1.1695,1.0474;2.2811,.5339,1.4587;.7959,.9488,1.4178; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.3628558095 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.288e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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:-.741,.5645,2.0607;-1.2366,1.3883,2.1293;-1.232,.0348,1.3878;-2.2323,-1.7484,.6533;1.5418,.5601,-1.5723;1.1823,1.3534,-1.9846;-.2798,-1.4268,-1.7077;-.6798,-1.3652,-2.5827;1.6035,.7892,-.6136;.3669,-.6844,-1.6816;-2.0784,-.8982,.2269;-1.4389,-1.0977,-.4977;1.6842,1.1695,1.0474;2.2811,.5339,1.4587;.7959,.9488,1.4178; 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 593.0551 GEPOL Surface-area 500.3828 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42657149 206.36285581 -587.78942730 -936.75005947 348.96063218 -0.04600535 -760.48844547 379.06187398 2.00623829 24.999983500504 24.999983500504 49.999967001008 -25.060833432379 -2.231233314946 -27.292066747324 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 -530.0050 -530.0034 -530.0008 -529.9813 -529.9766 -30.3649 -30.0635 -30.0550 -29.5515 -29.5419 -15.8856 -15.8509 -15.7757 -15.7645 -15.7224 -13.0520 -12.9925 -12.0355 -11.9609 -11.4407 -10.0021 -9.9767 -9.9352 -9.8693 -9.8426 3.4534 4.5179 4.5530 5.4832 5.5295 7.6265 8.7397 8.7613 10.0038 10.0303 22.5105 23.1124 23.4962 23.6898 24.4770 25.0965 25.6358 25.8138 26.0422 27.0803 27.6850 27.7694 28.1368 28.6715 29.1587 31.4268 31.6040 32.4042 32.5358 32.6975 33.0739 33.8286 34.1172 36.6747 36.7981 47.5958 47.6332 48.1862 48.3057 48.3885 48.6031 48.6673 48.7021 48.7711 48.8447 48.9733 48.9925 49.4161 49.4460 49.5209 52.0788 52.2366 53.6172 54.2650 54.3839 68.1526 68.9669 69.1243 69.1869 69.7783 74.3513 75.1083 75.3913 75.8662 76.0619 688.4009 688.4319 695.0039 695.0288 695.8736 -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 -0.919559 0.457955 0.461259 0.457769 -0.919638 0.456852 -0.918926 0.457598 0.461874 0.461456 -0.919345 0.462003 -0.919198 0.457952 0.461948 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9196 0.5420 0.5387 0.5422 8.9196 0.5431 8.9189 0.5424 0.5381 0.5385 8.9193 0.5380 8.9192 0.5420 0.5381 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9196 0.4580 0.4613 0.4578 -0.9196 0.4569 -0.9189 0.4576 0.4619 0.4615 -0.9193 0.4620 -0.9192 0.4580 0.4619 1.6207 0.7740 0.8149 0.7742 1.6203 0.7753 1.6208 0.7749 0.8138 0.8143 1.6219 0.8141 1.6219 0.7740 0.8141 1.6207 0.7740 0.8149 0.7742 1.6203 0.7753 1.6208 0.7749 0.8138 0.8143 1.6219 0.8141 1.6219 0.7740 0.8141 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7755 0.6498 0.1643 0.1653 0.7756 0.7765 0.6489 0.1639 0.7759 0.6506 0.1642 0.1656 0.6501 0.7756 0.6496 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.004000180 -381.394847578945 -0.70209 -0.01496 -0.71705 0.17868 0.00046 0.17914 -0.35243 -0.00331 -0.35574 0.82025 2.08490 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:-.7373,.5499,2.0614;-1.2231,1.3771,2.1252;-1.229,.0274,1.3844;-2.2357,-1.7334,.6425;1.5429,.5572,-1.5688;1.1603,1.338,-1.9823;-.2705,-1.433,-1.7001;-.6897,-1.3471,-2.5634;1.6028,.7906,-.6121;.3818,-.6963,-1.6665;-2.0807,-.8875,.2123;-1.4307,-1.0907,-.5025;1.6773,1.1784,1.0468;2.2761,.5407,1.4461;.7922,.9503,1.4184; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.6944179284 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 3.270e-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:-.7373,.5499,2.0614;-1.2231,1.3771,2.1252;-1.229,.0274,1.3844;-2.2357,-1.7334,.6425;1.5429,.5572,-1.5688;1.1603,1.338,-1.9823;-.2705,-1.433,-1.7001;-.6897,-1.3471,-2.5634;1.6028,.7906,-.6121;.3818,-.6963,-1.6665;-2.0807,-.8875,.2123;-1.4307,-1.0907,-.5025;1.6773,1.1784,1.0468;2.2761,.5407,1.4461;.7922,.9503,1.4184; 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 592.4228 GEPOL Surface-area 499.8688 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42674266 206.69441793 -588.12116059 -937.35701528 349.23585469 -0.04626258 -760.51193330 379.08519064 2.00617685 24.999984376604 24.999984376604 49.999968753208 -25.063787348365 -2.231604110097 -27.295391458463 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.9947 -529.9940 -529.9897 -529.9887 -529.9827 -30.3863 -30.0810 -30.0739 -29.5623 -29.5560 -15.8948 -15.8668 -15.7884 -15.7731 -15.7418 -13.0525 -12.9921 -12.0509 -11.9776 -11.4684 -10.0060 -9.9763 -9.9336 -9.8695 -9.8419 3.4600 4.5303 4.5746 5.5139 5.5569 7.6393 8.7559 8.7910 10.0230 10.0596 22.4919 23.1153 23.4860 23.6912 24.4922 25.1023 25.6302 25.8162 26.0364 27.0905 27.6827 27.7798 28.1601 28.7232 29.2306 31.4388 31.5985 32.3911 32.5530 32.6939 33.1158 33.8952 34.1699 36.7655 36.8812 47.6510 47.6703 48.1674 48.2931 48.3747 48.5977 48.6597 48.6901 48.7638 48.8245 48.9646 48.9832 49.4249 49.4560 49.5256 52.0059 52.1494 53.6158 54.2661 54.3732 68.1715 69.0036 69.1583 69.2627 69.7930 74.4631 75.1906 75.4746 75.9520 76.1455 688.4471 688.4641 695.0695 695.0927 695.9197 -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 -0.919161 0.457965 0.461022 0.457464 -0.919637 0.457062 -0.919027 0.457847 0.462013 0.461863 -0.919746 0.461854 -0.919222 0.457822 0.461879 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 8.9192 0.5420 0.5390 0.5425 8.9196 0.5429 8.9190 0.5422 0.5380 0.5381 8.9197 0.5381 8.9192 0.5422 0.5381 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 -0.9192 0.4580 0.4610 0.4575 -0.9196 0.4571 -0.9190 0.4578 0.4620 0.4619 -0.9197 0.4619 -0.9192 0.4578 0.4619 1.6214 0.7739 0.8153 0.7743 1.6208 0.7751 1.6215 0.7746 0.8139 0.8142 1.6214 0.8144 1.6220 0.7740 0.8143 1.6214 0.7739 0.8153 0.7743 1.6208 0.7751 1.6215 0.7746 0.8139 0.8142 1.6214 0.8144 1.6220 0.7740 0.8143 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7755 0.6499 0.1650 0.1658 0.7758 0.7763 0.6486 0.1649 0.7756 0.6495 0.1659 0.1659 0.6487 0.7757 0.6492 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.004018410 -381.394952172085 -0.71436 -0.01253 -0.72689 0.18858 0.00273 0.19130 -0.34429 -0.00595 -0.35024 0.82924 2.10776 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:-.7363,.5406,2.0632;-1.2131,1.3735,2.1233;-1.2277,.0244,1.3811;-2.2419,-1.7227,.6351;1.542,.5578,-1.5654;1.1428,1.3276,-1.9836;-.2644,-1.4372,-1.6953;-.6927,-1.3409,-2.5508;1.5987,.7973,-.6096;.3933,-.7035,-1.6588;-2.0802,-.8796,.2025;-1.4247,-1.087,-.5063;1.6735,1.1842,1.0496;2.2769,.5416,1.4355;.7905,.946,1.4209; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.8519775136 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.265e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.019 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:-.7363,.5406,2.0632;-1.2131,1.3735,2.1233;-1.2277,.0244,1.3811;-2.2419,-1.7227,.6351;1.542,.5578,-1.5654;1.1428,1.3276,-1.9836;-.2644,-1.4372,-1.6953;-.6927,-1.3409,-2.5508;1.5987,.7973,-.6096;.3933,-.7035,-1.6588;-2.0802,-.8796,.2025;-1.4247,-1.087,-.5063;1.6735,1.1842,1.0496;2.2769,.5416,1.4355;.7905,.946,1.4209; 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 1119 GEPOL Volume 592.1414 GEPOL Surface-area 499.5786 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42684438 206.85197751 -588.27882189 -937.65235279 349.37353089 -0.04648458 -760.51618264 379.08933826 2.00616611 24.999985415146 24.999985415146 49.999970830293 -25.064083695304 -2.231722263829 -27.295805959133 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 -530.0032 -529.9992 -529.9953 -529.9934 -529.9841 -30.3917 -30.0856 -30.0758 -29.5601 -29.5567 -15.9033 -15.8706 -15.7986 -15.7745 -15.7426 -13.0468 -12.9862 -12.0552 -11.9850 -11.4823 -10.0082 -9.9756 -9.9326 -9.8692 -9.8405 3.4574 4.5319 4.5787 5.5172 5.5728 7.6372 8.7528 8.8022 10.0299 10.0590 22.4880 23.1179 23.4896 23.7011 24.5068 25.0931 25.6144 25.8078 26.0235 27.0890 27.6625 27.7720 28.1631 28.7364 29.2504 31.4459 31.5891 32.3602 32.5455 32.7015 33.1535 33.9281 34.1921 36.7888 36.9166 47.6747 47.6867 48.1671 48.2961 48.3755 48.5954 48.6656 48.6865 48.7637 48.8132 48.9617 48.9797 49.4275 49.4599 49.5304 51.9559 52.0952 53.6031 54.2559 54.3549 68.1697 68.9901 69.1405 69.2774 69.8346 74.4901 75.2044 75.4893 75.9599 76.1716 688.4546 688.4698 695.0876 695.1297 695.9379 -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 -0.919195 0.458077 0.461057 0.457389 -0.919618 0.457291 -0.919156 0.457956 0.462055 0.462056 -0.920182 0.461894 -0.919410 0.457903 0.461884 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 8.9192 0.5419 0.5389 0.5426 8.9196 0.5427 8.9192 0.5420 0.5379 0.5379 8.9202 0.5381 8.9194 0.5421 0.5381 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 -0.9192 0.4581 0.4611 0.4574 -0.9196 0.4573 -0.9192 0.4580 0.4621 0.4621 -0.9202 0.4619 -0.9194 0.4579 0.4619 1.6216 0.7737 0.8154 0.7744 1.6211 0.7749 1.6218 0.7744 0.8139 0.8141 1.6209 0.8144 1.6218 0.7739 0.8143 1.6216 0.7737 0.8154 0.7744 1.6211 0.7749 1.6218 0.7744 0.8139 0.8141 1.6209 0.8144 1.6218 0.7739 0.8143 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7754 0.6494 0.1656 0.1663 0.7758 0.7759 0.6481 0.1658 0.7753 0.6484 0.1671 0.1664 0.6475 0.7756 0.6486 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.004028687 -381.394995326855 -0.72192 -0.01050 -0.73242 0.18700 0.00407 0.19107 -0.35158 -0.00860 -0.36018 0.83826 2.13069 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:-.7353,.5311,2.0642;-1.2023,1.3695,2.125;-1.2267,.023,1.3756;-2.2541,-1.7073,.6235;1.5377,.5583,-1.5615;1.1172,1.3134,-1.9842;-.25,-1.4496,-1.6908;-.7048,-1.3239,-2.5322;1.592,.8037,-.6069;.4107,-.7158,-1.6502;-2.0747,-.8687,.188;-1.4099,-1.0865,-.5103;1.669,1.1881,1.0517;2.2794,.5462,1.4262;.7885,.9403,1.4234; 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 207.0664802794 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 3.260e-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:-.7353,.5311,2.0642;-1.2023,1.3695,2.125;-1.2267,.023,1.3756;-2.2541,-1.7073,.6235;1.5377,.5583,-1.5615;1.1172,1.3134,-1.9842;-.25,-1.4496,-1.6908;-.7048,-1.3239,-2.5322;1.592,.8037,-.6069;.4107,-.7158,-1.6502;-2.0747,-.8687,.188;-1.4099,-1.0865,-.5103;1.669,1.1881,1.0517;2.2794,.5462,1.4262;.7885,.9403,1.4234; 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 591.6251 GEPOL Surface-area 499.1395 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42696331 207.06648028 -588.49344359 -938.06421850 349.57077491 -0.04685453 -760.51134650 379.08438319 2.00617957 24.999987669247 24.999987669247 49.999975338494 -25.063185376157 -2.231797072794 -27.294982448950 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 -530.0246 -530.0043 -529.9987 -529.9947 -529.9850 -30.3924 -30.0811 -30.0749 -29.5574 -29.5420 -15.9085 -15.8545 -15.8109 -15.7787 -15.7422 -13.0348 -12.9741 -12.0563 -11.9948 -11.4974 -10.0080 -9.9739 -9.9298 -9.8667 -9.8355 3.4495 4.5236 4.5818 5.5183 5.5801 7.6307 8.7486 8.8129 10.0395 10.0591 22.4665 23.1283 23.4970 23.7270 24.5166 25.0739 25.5949 25.7893 26.0035 27.0760 27.6312 27.7570 28.1571 28.7461 29.2697 31.4616 31.5753 32.3220 32.5586 32.6897 33.1872 33.9591 34.2175 36.8017 36.9610 47.6958 47.7151 48.1747 48.3054 48.3801 48.6033 48.6684 48.6858 48.7667 48.8053 48.9635 48.9805 49.4314 49.4678 49.5385 51.9188 52.0073 53.5837 54.2489 54.3184 68.1128 69.0063 69.1268 69.2904 69.7964 74.4998 75.2265 75.5055 75.9728 76.1893 688.4629 688.4749 695.1143 695.1797 695.9657 -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 -0.919341 0.458129 0.461204 0.457411 -0.919457 0.457527 -0.919327 0.458045 0.462195 0.462339 -0.920701 0.461718 -0.919592 0.457946 0.461905 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9193 0.5419 0.5388 0.5426 8.9195 0.5425 8.9193 0.5420 0.5378 0.5377 8.9207 0.5383 8.9196 0.5421 0.5381 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9193 0.4581 0.4612 0.4574 -0.9195 0.4575 -0.9193 0.4580 0.4622 0.4623 -0.9207 0.4617 -0.9196 0.4579 0.4619 1.6216 0.7737 0.8153 0.7744 1.6217 0.7747 1.6225 0.7743 0.8138 0.8139 1.6200 0.8147 1.6216 0.7739 0.8143 1.6216 0.7737 0.8153 0.7744 1.6217 0.7747 1.6225 0.7743 0.8138 0.8139 1.6200 0.8147 1.6216 0.7739 0.8143 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7752 0.6486 0.1664 0.1669 0.7757 0.7756 0.6474 0.1670 0.7750 0.6468 0.1690 0.1670 0.6458 0.7755 0.6478 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.004042669 -381.395015325382 -0.75185 -0.00734 -0.75919 0.20345 0.00596 0.20942 -0.34388 -0.00908 -0.35296 0.86302 2.19362 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:-.7348,.536,2.0633;-1.2066,1.3705,2.1308;-1.2261,.0254,1.3766;-2.2582,-1.709,.6221;1.5366,.5594,-1.5637;1.1159,1.3166,-1.9829;-.2521,-1.447,-1.6926;-.6971,-1.3322,-2.5367;1.5911,.8007,-.6081;.408,-.7126,-1.654;-2.0718,-.8691,.1919;-1.4108,-1.087,-.509;1.6713,1.1833,1.0501;2.2814,.5461,1.4314;.7901,.9409,1.4222; 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 207.0924281291 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 3.255e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.7348,.536,2.0633;-1.2066,1.3705,2.1308;-1.2261,.0254,1.3766;-2.2582,-1.709,.6221;1.5366,.5594,-1.5637;1.1159,1.3166,-1.9829;-.2521,-1.447,-1.6926;-.6971,-1.3322,-2.5367;1.5911,.8007,-.6081;.408,-.7126,-1.654;-2.0718,-.8691,.1919;-1.4108,-1.087,-.509;1.6713,1.1833,1.0501;2.2814,.5461,1.4314;.7901,.9409,1.4222; 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 1119 GEPOL Volume 591.3979 GEPOL Surface-area 498.9081 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42694509 207.09242813 -588.51937322 -938.12502271 349.60564949 -0.04660559 -760.52040542 379.09346033 2.00615543 24.999987182646 24.999987182646 49.999974365293 -25.064609804724 -2.231919814106 -27.296529618830 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 -530.0026 -530.0008 -529.9969 -529.9919 -529.9803 -30.3959 -30.0874 -30.0766 -29.5601 -29.5495 -15.9109 -15.8721 -15.8144 -15.7890 -15.7606 -13.0379 -12.9781 -12.0514 -11.9848 -11.4814 -10.0080 -9.9742 -9.9313 -9.8672 -9.8373 3.4579 4.5348 4.5862 5.5204 5.5882 7.6435 8.7591 8.8224 10.0509 10.0666 22.4679 23.1313 23.5026 23.7333 24.5219 25.0805 25.6011 25.7836 26.0032 27.0770 27.6375 27.7519 28.1698 28.7309 29.2513 31.4785 31.5876 32.3490 32.5739 32.7156 33.1881 33.9474 34.2096 36.7729 36.9431 47.6930 47.7080 48.1782 48.3081 48.3801 48.5997 48.6652 48.6880 48.7630 48.8032 48.9619 48.9792 49.4319 49.4679 49.5380 51.9554 52.0479 53.5791 54.2533 54.3241 68.1581 69.0331 69.1727 69.3123 69.8578 74.5247 75.2540 75.5420 76.0070 76.2090 688.4788 688.4814 695.1234 695.1746 695.9654 -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 -0.919661 0.458082 0.461402 0.457470 -0.919553 0.457587 -0.919337 0.457737 0.462340 0.462315 -0.920600 0.461888 -0.919753 0.458018 0.462066 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 8.9197 0.5419 0.5386 0.5425 8.9196 0.5424 8.9193 0.5423 0.5377 0.5377 8.9206 0.5381 8.9198 0.5420 0.5379 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 -0.9197 0.4581 0.4614 0.4575 -0.9196 0.4576 -0.9193 0.4577 0.4623 0.4623 -0.9206 0.4619 -0.9198 0.4580 0.4621 1.6210 0.7737 0.8151 0.7744 1.6217 0.7747 1.6221 0.7744 0.8137 0.8139 1.6202 0.8145 1.6213 0.7738 0.8142 1.6210 0.7737 0.8151 0.7744 1.6217 0.7747 1.6221 0.7744 0.8137 0.8139 1.6202 0.8145 1.6213 0.7738 0.8142 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7752 0.6483 0.1662 0.1670 0.7757 0.7755 0.6473 0.1672 0.7753 0.6468 0.1685 0.1669 0.6461 0.7754 0.6478 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.004039779 -381.395028236106 -0.75778 -0.00792 -0.76570 0.19503 0.00550 0.20054 -0.33762 -0.00862 -0.34624 0.86394 2.19596 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:-.7352,.5338,2.065;-1.2038,1.3709,2.1319;-1.226,.0264,1.3752;-2.2631,-1.7033,.6171;1.5352,.5591,-1.5624;1.1028,1.3104,-1.9824;-.2462,-1.4509,-1.6923;-.6975,-1.3272,-2.532;1.5877,.8028,-.607;.4129,-.7159,-1.6524;-2.0687,-.8647,.1876;-1.404,-1.0873,-.5087;1.6701,1.1847,1.0512;2.2826,.5451,1.427;.7899,.9382,1.4236; 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 207.1427565691 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 3.251e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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:-.7352,.5338,2.065;-1.2038,1.3709,2.1319;-1.226,.0264,1.3752;-2.2631,-1.7033,.6171;1.5352,.5591,-1.5624;1.1028,1.3104,-1.9824;-.2462,-1.4509,-1.6923;-.6975,-1.3272,-2.532;1.5877,.8028,-.607;.4129,-.7159,-1.6524;-2.0687,-.8647,.1876;-1.404,-1.0873,-.5087;1.6701,1.1847,1.0512;2.2826,.5451,1.427;.7899,.9382,1.4236; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1116 GEPOL Volume 591.3248 GEPOL Surface-area 498.8411 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42698633 207.14275657 -588.56974290 -938.21376547 349.64402257 -0.04683185 -760.51020047 379.08321414 2.00618274 24.999987877677 24.999987877677 49.999975755355 -25.063483233234 -2.231880453104 -27.295363686338 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 -530.0033 -529.9965 -529.9941 -529.9902 -529.9808 -30.3926 -30.0828 -30.0721 -29.5520 -29.5448 -15.9038 -15.8603 -15.8129 -15.7844 -15.7522 -13.0333 -12.9719 -12.0536 -11.9884 -11.4886 -10.0052 -9.9720 -9.9299 -9.8636 -9.8329 3.4535 4.5317 4.5847 5.5166 5.5914 7.6385 8.7603 8.8218 10.0494 10.0709 22.4550 23.1331 23.5040 23.7430 24.5214 25.0792 25.5967 25.7780 25.9982 27.0835 27.6303 27.7496 28.1861 28.7326 29.2586 31.4915 31.5824 32.3326 32.5709 32.7113 33.2029 33.9531 34.2152 36.7699 36.9546 47.6969 47.7185 48.1814 48.3110 48.3808 48.6019 48.6683 48.6932 48.7669 48.8062 48.9650 48.9820 49.4355 49.4696 49.5369 51.9362 52.0293 53.5751 54.2548 54.3136 68.1390 69.0117 69.1600 69.3142 69.8467 74.5267 75.2546 75.5302 75.9847 76.2101 688.4844 688.4849 695.1432 695.1894 695.9767 -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 -0.919671 0.458041 0.461432 0.457487 -0.919372 0.457598 -0.919193 0.457727 0.462241 0.462119 -0.920559 0.461771 -0.919579 0.458024 0.461932 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 8.9197 0.5420 0.5386 0.5425 8.9194 0.5424 8.9192 0.5423 0.5378 0.5379 8.9206 0.5382 8.9196 0.5420 0.5381 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 -0.9197 0.4580 0.4614 0.4575 -0.9194 0.4576 -0.9192 0.4577 0.4622 0.4621 -0.9206 0.4618 -0.9196 0.4580 0.4619 1.6211 0.7738 0.8150 0.7744 1.6221 0.7747 1.6225 0.7744 0.8138 0.8141 1.6202 0.8146 1.6215 0.7738 0.8144 1.6211 0.7738 0.8150 0.7744 1.6221 0.7747 1.6225 0.7744 0.8138 0.8141 1.6202 0.8146 1.6215 0.7738 0.8144 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7753 0.6481 0.1664 0.1671 0.7757 0.7755 0.6471 0.1677 0.7753 0.6466 0.1689 0.1671 0.6459 0.7754 0.6477 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.004044539 -381.395035486033 -0.77301 -0.00794 -0.78096 0.19657 0.00564 0.20220 -0.33771 -0.00901 -0.34672 0.87806 2.23186 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:-.7352,.5338,2.065;-1.2038,1.3709,2.1319;-1.226,.0264,1.3752;-2.2631,-1.7033,.6171;1.5352,.5591,-1.5624;1.1028,1.3104,-1.9824;-.2462,-1.4509,-1.6923;-.6975,-1.3272,-2.532;1.5877,.8028,-.607;.4129,-.7159,-1.6524;-2.0687,-.8647,.1876;-1.404,-1.0873,-.5087;1.6701,1.1847,1.0512;2.2826,.5451,1.427;.7899,.9382,1.4236; 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 207.1427565691 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 3.251e-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:-.7352,.5338,2.065;-1.2038,1.3709,2.1319;-1.226,.0264,1.3752;-2.2631,-1.7033,.6171;1.5352,.5591,-1.5624;1.1028,1.3104,-1.9824;-.2462,-1.4509,-1.6923;-.6975,-1.3272,-2.532;1.5877,.8028,-.607;.4129,-.7159,-1.6524;-2.0687,-.8647,.1876;-1.404,-1.0873,-.5087;1.6701,1.1847,1.0512;2.2826,.5451,1.427;.7899,.9382,1.4236; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1116 GEPOL Volume 591.3248 GEPOL Surface-area 498.8411 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42703311 207.14275657 -588.56978968 -938.21644191 349.64665223 -0.04683298 -760.51330435 379.08627124 2.00617475 24.999987878705 24.999987878705 49.999975757410 -25.063569486893 -2.231883666622 -27.295453153516 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 -530.0089 -530.0002 -529.9995 -529.9971 -529.9833 -30.3944 -30.0847 -30.0741 -29.5546 -29.5461 -15.9055 -15.8616 -15.8141 -15.7856 -15.7540 -13.0349 -12.9735 -12.0553 -11.9901 -11.4903 -10.0068 -9.9739 -9.9316 -9.8657 -9.8346 3.4529 4.5309 4.5840 5.5158 5.5904 7.6375 8.7593 8.8208 10.0479 10.0699 22.4542 23.1325 23.5032 23.7422 24.5209 25.0782 25.5956 25.7768 25.9968 27.0825 27.6292 27.7485 28.1851 28.7312 29.2579 31.4900 31.5806 32.3306 32.5690 32.7100 33.2015 33.9515 34.2138 36.7687 36.9533 47.6952 47.7171 48.1801 48.3095 48.3794 48.6004 48.6669 48.6918 48.7656 48.8048 48.9635 48.9809 49.4341 49.4679 49.5358 51.9346 52.0282 53.5739 54.2535 54.3123 68.1377 69.0099 69.1585 69.3132 69.8455 74.5256 75.2532 75.5288 75.9832 76.2093 688.4791 688.4817 695.1389 695.1851 695.9726 -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 -0.919742 0.458071 0.461465 0.457512 -0.919436 0.457611 -0.919245 0.457744 0.462291 0.462174 -0.920596 0.461777 -0.919667 0.458060 0.461980 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 8.9197 0.5419 0.5385 0.5425 8.9194 0.5424 8.9192 0.5423 0.5377 0.5378 8.9206 0.5382 8.9197 0.5419 0.5380 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 -0.9197 0.4581 0.4615 0.4575 -0.9194 0.4576 -0.9192 0.4577 0.4623 0.4622 -0.9206 0.4618 -0.9197 0.4581 0.4620 1.6210 0.7738 0.8150 0.7744 1.6220 0.7747 1.6224 0.7744 0.8137 0.8140 1.6201 0.8146 1.6214 0.7738 0.8143 1.6210 0.7738 0.8150 0.7744 1.6220 0.7747 1.6224 0.7744 0.8137 0.8140 1.6201 0.8146 1.6214 0.7738 0.8143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7752 0.6480 0.1664 0.1671 0.7756 0.7755 0.6471 0.1676 0.7753 0.6466 0.1689 0.1671 0.6458 0.7753 0.6477 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 9 6 7 6 9 6 11 8 12 10 11 12 13 12 14 -0.004044539 -381.395082268370 -0.77301 -0.00784 -0.78085 0.19657 0.00562 0.20219 -0.33771 -0.00899 -0.34670 0.87796 2.23159