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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7537,-1.7147,1.1624;-.1931,-.9481,1.4212;-.1412,-2.4636,1.174;-1.3569,.5054,-1.511;-1.1659,-1.6742,-2.0093;.5706,1.1716,1.1616;-.0272,2.524,.3391;-.659,2.1488,-.3187;2.3717,-1.2906,-.2906;1.6466,-1.3519,-.9306;.7343,2.7973,-.1802;2.0056,-.7209,.4066;-.6135,-1.063,-1.5105;-.7177,-1.3358,-.5708;-1.7411,1.4096,-1.4457;-2.5483,1.2985,-.9353;.9317,.3601,1.6006;1.1283,.6111,2.5078; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.2598775565 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 3.293e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7537,-1.7147,1.1624;-.1931,-.9481,1.4212;-.1412,-2.4636,1.174;-1.3569,.5054,-1.511;-1.1659,-1.6742,-2.0093;.5706,1.1716,1.1616;-.0272,2.524,.3391;-.659,2.1488,-.3187;2.3717,-1.2906,-.2906;1.6466,-1.3519,-.9306;.7343,2.7973,-.1802;2.0056,-.7209,.4066;-.6135,-1.063,-1.5105;-.7177,-1.3358,-.5708;-1.7411,1.4096,-1.4457;-2.5483,1.2985,-.9353;.9317,.3601,1.6006;1.1283,.6111,2.5078; 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 1358 GEPOL Volume 715.3674 GEPOL Surface-area 599.3627 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71194876 291.25987756 -748.97182631 -1210.70001054 461.72818423 -0.05782822 -912.55657861 454.84462985 2.00630395 29.999995973397 29.999995973397 59.999991946795 -30.065663482969 -2.675385192228 -32.741048675198 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2368 -530.2328 -530.0855 -530.0804 -530.0588 -529.6522 -30.4941 -30.2234 -30.1369 -29.7112 -29.6664 -29.5379 -16.1259 -15.9781 -15.8847 -15.8519 -15.7900 -15.3823 -13.2163 -12.8787 -12.2650 -12.1251 -11.9756 -11.4283 -10.1532 -10.0889 -10.0048 -9.9619 -9.9500 -9.6660 2.9704 4.3718 4.4321 5.2941 5.4535 5.9394 7.7023 7.8878 8.4943 8.8363 9.6213 9.8447 22.3362 22.9578 23.2338 23.9146 24.2613 24.4679 25.1508 25.3125 26.0631 26.2596 26.7703 26.8611 26.9137 27.8437 28.0243 28.3061 29.0523 29.9632 30.3683 31.5724 31.9426 32.3752 32.6417 32.8379 33.4319 33.6716 34.0294 36.3240 36.7810 38.1721 46.9848 47.5466 47.7348 48.1847 48.2721 48.4858 48.5377 48.6292 48.6611 48.7170 48.8270 48.8829 49.0130 49.2626 49.4037 49.4368 50.0181 50.5013 51.3497 51.9007 53.6727 54.0961 54.1430 55.4019 67.2368 67.9976 68.6441 68.8404 69.5073 69.7627 73.4414 73.8026 74.5197 74.9104 75.1965 75.9943 687.8427 688.1987 691.4613 694.7000 694.7290 695.8687 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913950 0.464804 0.455546 0.461970 0.464220 0.469377 -0.915148 0.461214 -0.947078 0.432530 0.460067 0.443318 -0.903366 0.459348 -0.915037 0.458785 -0.904144 0.467541 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9139 0.5352 0.5445 0.5380 0.5358 0.5306 8.9151 0.5388 8.9471 0.5675 0.5399 0.5567 8.9034 0.5407 8.9150 0.5412 8.9041 0.5325 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9139 0.4648 0.4555 0.4620 0.4642 0.4694 -0.9151 0.4612 -0.9471 0.4325 0.4601 0.4433 -0.9034 0.4593 -0.9150 0.4588 -0.9041 0.4675 1.6298 0.8078 0.7789 0.8129 0.7694 0.8062 1.6295 0.8149 1.5241 0.8176 0.7722 0.8239 1.6566 0.8153 1.6281 0.7736 1.6757 0.7663 1.6298 0.8078 0.7789 0.8129 0.7694 0.8062 1.6295 0.8149 1.5241 0.8176 0.7722 0.8239 1.6566 0.8153 1.6281 0.7736 1.6757 0.7663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6621 0.7751 0.1597 0.1441 0.1543 0.6578 0.7694 0.1740 0.6300 0.6510 0.7732 0.1647 0.7706 0.7258 0.6511 0.7745 0.7641 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 12 13 14 15 16 17 -0.005697892 -457.673370572251 -0.85951 -0.21613 -1.07565 -0.34352 0.14124 -0.20228 0.42015 0.06713 0.48728 1.19807 3.04525 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.755,-1.7102,1.1521;-.1911,-.9511,1.4222;-.1529,-2.4621,1.1735;-1.3554,.504,-1.5105;-1.1633,-1.6804,-2.0117;.5817,1.1769,1.1661;-.0237,2.52,.3424;-.6572,2.1466,-.3143;2.3703,-1.2797,-.2972;1.6372,-1.3617,-.917;.7291,2.8091,-.1827;2.0067,-.714,.401;-.6181,-1.0645,-1.5119;-.7173,-1.3417,-.5739;-1.7359,1.4086,-1.4411;-2.5494,1.2928,-.9407;.9329,.3615,1.6033;1.1328,.6097,2.5108; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.5283591853 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 3.268e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.755,-1.7102,1.1521;-.1911,-.9511,1.4222;-.1529,-2.4621,1.1735;-1.3554,.504,-1.5105;-1.1633,-1.6804,-2.0117;.5817,1.1769,1.1661;-.0237,2.52,.3424;-.6572,2.1466,-.3143;2.3703,-1.2797,-.2972;1.6372,-1.3617,-.917;.7291,2.8091,-.1827;2.0067,-.714,.401;-.6181,-1.0645,-1.5119;-.7173,-1.3417,-.5739;-1.7359,1.4086,-1.4411;-2.5494,1.2928,-.9407;.9329,.3615,1.6033;1.1328,.6097,2.5108; 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 1350 GEPOL Volume 714.5248 GEPOL Surface-area 598.2583 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71205719 291.52835919 -749.24041638 -1211.24695124 462.00653486 -0.05759745 -912.58184683 454.86978964 2.00624853 29.999996629947 29.999996629947 59.999993259894 -30.069572910930 -2.675799827875 -32.745372738806 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2246 -530.2182 -530.0824 -530.0616 -530.0566 -529.6137 -30.5010 -30.2248 -30.1476 -29.7339 -29.6655 -29.5716 -16.1280 -15.9857 -15.8754 -15.8490 -15.8139 -15.4139 -13.2255 -12.8968 -12.2589 -12.1333 -11.9732 -11.4261 -10.1486 -10.0847 -10.0061 -9.9663 -9.9481 -9.6703 2.9891 4.3796 4.4382 5.3253 5.4506 5.9810 7.7256 7.9148 8.5282 8.8711 9.6630 9.8853 22.3189 22.9461 23.2397 23.9440 24.2639 24.4578 25.1905 25.2964 26.0636 26.2811 26.8052 26.8480 26.9281 27.8546 28.0229 28.3317 29.0667 29.9468 30.3625 31.5871 31.9703 32.4128 32.6887 32.8644 33.4382 33.6797 34.0181 36.3289 36.7887 38.2051 47.0024 47.5520 47.7353 48.1811 48.2679 48.4807 48.5287 48.6234 48.6413 48.7149 48.8225 48.8874 49.0074 49.2418 49.3994 49.4132 50.0103 50.5449 51.3861 51.9443 53.6764 54.1078 54.1453 55.4082 67.3794 68.0819 68.7140 68.8552 69.5891 69.8290 73.6099 73.8006 74.6118 74.9332 75.3164 76.1738 687.8852 688.2251 691.5515 694.7342 694.7757 695.9066 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.913126 0.464708 0.455936 0.462152 0.463947 0.469633 -0.915358 0.461470 -0.946759 0.432249 0.460011 0.442994 -0.904183 0.460152 -0.915077 0.458660 -0.904643 0.467236 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9131 0.5353 0.5441 0.5378 0.5361 0.5304 8.9154 0.5385 8.9468 0.5678 0.5400 0.5570 8.9042 0.5398 8.9151 0.5413 8.9046 0.5328 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9131 0.4647 0.4559 0.4622 0.4639 0.4696 -0.9154 0.4615 -0.9468 0.4322 0.4600 0.4430 -0.9042 0.4602 -0.9151 0.4587 -0.9046 0.4672 1.6312 0.8079 0.7782 0.8128 0.7697 0.8060 1.6293 0.8146 1.5243 0.8182 0.7722 0.8244 1.6556 0.8146 1.6282 0.7737 1.6748 0.7665 1.6312 0.8079 0.7782 0.8128 0.7697 0.8060 1.6293 0.8146 1.5243 0.8182 0.7722 0.8244 1.6556 0.8146 1.6282 0.7737 1.6748 0.7665 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6629 0.7749 0.1605 0.1436 0.1545 0.6576 0.7697 0.1741 0.6297 0.6506 0.7734 0.1649 0.7707 0.7266 0.6495 0.7747 0.7644 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 12 13 14 15 16 17 -0.005697935 -457.673491113545 -0.86564 -0.21988 -1.08552 -0.36880 0.13624 -0.23256 0.43909 0.06859 0.50768 1.22073 3.10284 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7575,-1.7075,1.1441;-.1933,-.9496,1.415;-.16,-2.461,1.1728;-1.3511,.5009,-1.5102;-1.162,-1.6892,-2.0128;.584,1.1781,1.1717;-.0196,2.5185,.3469;-.6542,2.1432,-.3079;2.3653,-1.2766,-.3006;1.6275,-1.3644,-.9108;.7252,2.8201,-.1835;2.0107,-.7028,.3942;-.6204,-1.0703,-1.5134;-.723,-1.342,-.5741;-1.729,1.4062,-1.4371;-2.5479,1.2862,-.9459;.9379,.3633,1.6073;1.1386,.6107,2.5149; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.6589060852 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 3.258e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7575,-1.7075,1.1441;-.1933,-.9496,1.415;-.16,-2.461,1.1728;-1.3511,.5009,-1.5102;-1.162,-1.6892,-2.0128;.584,1.1781,1.1717;-.0196,2.5185,.3469;-.6542,2.1432,-.3079;2.3653,-1.2766,-.3006;1.6275,-1.3644,-.9108;.7252,2.8201,-.1835;2.0107,-.7028,.3942;-.6204,-1.0703,-1.5134;-.723,-1.342,-.5741;-1.729,1.4062,-1.4371;-2.5479,1.2862,-.9459;.9379,.3633,1.6073;1.1386,.6107,2.5149; 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 1352 GEPOL Volume 714.1895 GEPOL Surface-area 597.7739 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71212820 291.65890609 -749.37103428 -1211.51762583 462.14659155 -0.05739122 -912.59257280 454.88044460 2.00622512 29.999995631144 29.999995631144 59.999991262289 -30.070979739203 -2.675957651002 -32.746937390204 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2174 -530.2108 -530.0815 -530.0732 -530.0593 -529.6107 -30.5026 -30.2214 -30.1537 -29.7468 -29.6639 -29.5842 -16.1368 -15.9925 -15.8652 -15.8392 -15.8260 -15.4326 -13.2307 -12.9075 -12.2516 -12.1401 -11.9732 -11.4240 -10.1469 -10.0870 -10.0071 -9.9663 -9.9489 -9.6746 2.9957 4.3833 4.4394 5.3327 5.4477 6.0007 7.7268 7.9287 8.5387 8.8821 9.6776 9.8999 22.3406 22.9347 23.2384 23.9511 24.2699 24.4469 25.2036 25.2718 26.0641 26.2861 26.8145 26.8524 26.9438 27.8525 28.0164 28.3531 29.0696 29.9358 30.3599 31.6010 31.9902 32.4436 32.7062 32.8776 33.4273 33.6837 34.0261 36.3117 36.7732 38.2175 47.0015 47.5514 47.7349 48.1791 48.2632 48.4778 48.5243 48.6245 48.6367 48.7097 48.8170 48.8960 49.0033 49.2296 49.3854 49.3994 50.0083 50.5772 51.4430 51.9965 53.6592 54.1273 54.1482 55.3711 67.4260 68.0772 68.7243 68.8475 69.6431 69.8708 73.6920 73.8418 74.6853 74.9168 75.3341 76.1635 687.8979 688.2398 691.5596 694.7371 694.8150 695.9030 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.912595 0.464630 0.456496 0.462188 0.463816 0.469765 -0.915467 0.461669 -0.947062 0.432215 0.459925 0.442926 -0.904880 0.460820 -0.915004 0.458584 -0.905046 0.467020 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9126 0.5354 0.5435 0.5378 0.5362 0.5302 8.9155 0.5383 8.9471 0.5678 0.5401 0.5571 8.9049 0.5392 8.9150 0.5414 8.9050 0.5330 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9126 0.4646 0.4565 0.4622 0.4638 0.4698 -0.9155 0.4617 -0.9471 0.4322 0.4599 0.4429 -0.9049 0.4608 -0.9150 0.4586 -0.9050 0.4670 1.6323 0.8081 0.7777 0.8127 0.7699 0.8058 1.6291 0.8143 1.5240 0.8187 0.7723 0.8245 1.6550 0.8138 1.6283 0.7738 1.6741 0.7668 1.6323 0.8081 0.7777 0.8127 0.7699 0.8058 1.6291 0.8143 1.5240 0.8187 0.7723 0.8245 1.6550 0.8138 1.6283 0.7738 1.6741 0.7668 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6635 0.7745 0.1614 0.1431 0.1546 0.6575 0.7698 0.1740 0.6296 0.6503 0.7736 0.1649 0.7702 0.7269 0.6478 0.7749 0.7646 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 12 13 14 15 16 17 -0.005699957 -457.673537612488 -0.88150 -0.22310 -1.10460 -0.36374 0.13232 -0.23142 0.44045 0.07046 0.51090 1.23884 3.14888 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7637,-1.699,1.1322;-.1955,-.947,1.4088;-.1766,-2.4598,1.1721;-1.3441,.4952,-1.5106;-1.1603,-1.7031,-2.0164;.5958,1.1839,1.1783;-.0167,2.5177,.3545;-.6497,2.1372,-.2992;2.3632,-1.2583,-.3152;1.6067,-1.3748,-.8991;.7182,2.8367,-.1802;2.0144,-.6931,.3888;-.6237,-1.0799,-1.5172;-.7263,-1.3486,-.5762;-1.7186,1.4017,-1.4319;-2.5441,1.2765,-.9527;.9447,.3665,1.6136;1.1478,.6119,2.5211; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.7699554218 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 3.250e-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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7637,-1.699,1.1322;-.1955,-.947,1.4088;-.1766,-2.4598,1.1721;-1.3441,.4952,-1.5106;-1.1603,-1.7031,-2.0164;.5958,1.1839,1.1783;-.0167,2.5177,.3545;-.6497,2.1372,-.2992;2.3632,-1.2583,-.3152;1.6067,-1.3748,-.8991;.7182,2.8367,-.1802;2.0144,-.6931,.3888;-.6237,-1.0799,-1.5172;-.7263,-1.3486,-.5762;-1.7186,1.4017,-1.4319;-2.5441,1.2765,-.9527;.9447,.3665,1.6136;1.1478,.6119,2.5211; 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 1350 GEPOL Volume 713.8441 GEPOL Surface-area 596.9793 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71222658 291.76995542 -749.48218200 -1211.76479849 462.28261649 -0.05746629 -912.59385752 454.88163094 2.00622271 29.999992197279 29.999992197279 59.999984394558 -30.071085244446 -2.676046580066 -32.747131824511 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2072 -530.2005 -530.0963 -530.0806 -530.0612 -529.6201 -30.5019 -30.2146 -30.1584 -29.7516 -29.6588 -29.5795 -16.1408 -15.9982 -15.8588 -15.8361 -15.8268 -15.4278 -13.2337 -12.9224 -12.2421 -12.1451 -11.9669 -11.4196 -10.1408 -10.0844 -10.0097 -9.9696 -9.9508 -9.6765 2.9967 4.3797 4.4391 5.3348 5.4431 6.0150 7.7258 7.9330 8.5482 8.8990 9.6991 9.9112 22.3510 22.9231 23.2410 23.9760 24.2862 24.4266 25.2232 25.2343 26.0541 26.3050 26.7982 26.8334 26.9562 27.8448 28.0081 28.3727 29.0856 29.9063 30.3379 31.6121 32.0012 32.4737 32.6826 32.9056 33.4063 33.6932 34.0233 36.3001 36.7661 38.2387 46.9966 47.5462 47.7368 48.1763 48.2618 48.4781 48.5217 48.6272 48.6344 48.7045 48.8186 48.9048 49.0043 49.2282 49.3620 49.3978 50.0137 50.6433 51.4902 52.0558 53.6401 54.1250 54.1427 55.3573 67.3947 68.0679 68.7209 68.8621 69.7089 69.9142 73.7182 73.8088 74.7448 74.8976 75.3804 76.1975 687.8947 688.2528 691.5857 694.7207 694.8672 695.9006 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.911690 0.464661 0.457470 0.462250 0.463634 0.469796 -0.915639 0.461884 -0.947764 0.431973 0.459864 0.442776 -0.905854 0.461876 -0.914937 0.458497 -0.905508 0.466711 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9117 0.5353 0.5425 0.5378 0.5364 0.5302 8.9156 0.5381 8.9478 0.5680 0.5401 0.5572 8.9059 0.5381 8.9149 0.5415 8.9055 0.5333 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9117 0.4647 0.4575 0.4622 0.4636 0.4698 -0.9156 0.4619 -0.9478 0.4320 0.4599 0.4428 -0.9059 0.4619 -0.9149 0.4585 -0.9055 0.4667 1.6341 0.8081 0.7766 0.8127 0.7701 0.8056 1.6289 0.8141 1.5229 0.8196 0.7724 0.8246 1.6543 0.8126 1.6286 0.7739 1.6731 0.7670 1.6341 0.8081 0.7766 0.8127 0.7701 0.8056 1.6289 0.8141 1.5229 0.8196 0.7724 0.8246 1.6543 0.8126 1.6286 0.7739 1.6731 0.7670 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6643 0.7739 0.1629 0.1423 0.1547 0.6574 0.7699 0.1740 0.6294 0.6499 0.7737 0.1650 0.7692 0.7272 0.6450 0.7750 0.7649 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 12 13 14 15 16 17 -0.005699873 -457.673578777450 -0.90240 -0.22940 -1.13180 -0.40152 0.12502 -0.27650 0.46861 0.07596 0.54457 1.28607 3.26893 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7668,-1.6937,1.1303;-.195,-.9454,1.4095;-.1849,-2.4594,1.1731;-1.3403,.4913,-1.5114;-1.1595,-1.7085,-2.0177;.5993,1.1858,1.1799;-.0184,2.5189,.358;-.6486,2.1358,-.297;2.3572,-1.2598,-.3179;1.6014,-1.369,-.9022;.716,2.8405,-.1745;2.0151,-.6872,.3843;-.6225,-1.0854,-1.5188;-.727,-1.352,-.5767;-1.7141,1.3981,-1.4317;-2.5399,1.2735,-.9537;.9477,.3677,1.6148;1.1515,.6123,2.5224; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.8298615810 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 3.254e-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 0.021 sec Total time needed 0.026 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7668,-1.6937,1.1303;-.195,-.9454,1.4095;-.1849,-2.4594,1.1731;-1.3403,.4913,-1.5114;-1.1595,-1.7085,-2.0177;.5993,1.1858,1.1799;-.0184,2.5189,.358;-.6486,2.1358,-.297;2.3572,-1.2598,-.3179;1.6014,-1.369,-.9022;.716,2.8405,-.1745;2.0151,-.6872,.3843;-.6225,-1.0854,-1.5188;-.727,-1.352,-.5767;-1.7141,1.3981,-1.4317;-2.5399,1.2735,-.9537;.9477,.3677,1.6148;1.1515,.6123,2.5224; 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 1349 GEPOL Volume 713.6641 GEPOL Surface-area 596.6134 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71226386 291.82986158 -749.54212545 -1211.89193890 462.34981345 -0.05735106 -912.59418309 454.88191923 2.00622215 29.999993469624 29.999993469624 59.999986939249 -30.071069625401 -2.676074934758 -32.747144560160 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1975 -530.1941 -530.1117 -530.0805 -530.0635 -529.6230 -30.5002 -30.2112 -30.1595 -29.7512 -29.6599 -29.5804 -16.1376 -15.9974 -15.8624 -15.8400 -15.8271 -15.4335 -13.2305 -12.9225 -12.2392 -12.1468 -11.9662 -11.4182 -10.1366 -10.0841 -10.0111 -9.9700 -9.9528 -9.6776 2.9996 4.3841 4.4397 5.3264 5.4470 6.0250 7.7286 7.9358 8.5458 8.8976 9.6976 9.9058 22.3547 22.9309 23.2475 23.9770 24.2930 24.4330 25.2148 25.2290 26.0560 26.2957 26.8180 26.8334 26.9534 27.8473 27.9993 28.3803 29.0880 29.9038 30.3285 31.6153 31.9896 32.4931 32.6639 32.9109 33.4031 33.7029 34.0202 36.2954 36.7726 38.2468 46.9961 47.5476 47.7409 48.1770 48.2639 48.4803 48.5226 48.6292 48.6343 48.7030 48.8193 48.9023 49.0032 49.2242 49.3550 49.3978 50.0142 50.6656 51.4895 52.0805 53.6393 54.1299 54.1439 55.3238 67.4068 68.0619 68.7144 68.8845 69.7207 69.9227 73.7241 73.7660 74.7569 74.8867 75.3860 76.1803 687.8902 688.2561 691.5759 694.7129 694.8731 695.9016 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.911671 0.464742 0.457666 0.462239 0.463602 0.469766 -0.915672 0.461951 -0.947977 0.431875 0.459797 0.442772 -0.905860 0.461986 -0.914946 0.458486 -0.905405 0.466650 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9117 0.5353 0.5423 0.5378 0.5364 0.5302 8.9157 0.5380 8.9480 0.5681 0.5402 0.5572 8.9059 0.5380 8.9149 0.5415 8.9054 0.5334 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9117 0.4647 0.4577 0.4622 0.4636 0.4698 -0.9157 0.4620 -0.9480 0.4319 0.4598 0.4428 -0.9059 0.4620 -0.9149 0.4585 -0.9054 0.4666 1.6342 0.8081 0.7764 0.8127 0.7701 0.8056 1.6288 0.8140 1.5226 0.8199 0.7724 0.8246 1.6546 0.8124 1.6285 0.7739 1.6732 0.7671 1.6342 0.8081 0.7764 0.8127 0.7701 0.8056 1.6288 0.8140 1.5226 0.8199 0.7724 0.8246 1.6546 0.8124 1.6285 0.7739 1.6732 0.7671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6643 0.7737 0.1632 0.1422 0.1548 0.6574 0.7699 0.1739 0.6295 0.6499 0.7738 0.1650 0.7689 0.7271 0.6444 0.7750 0.7649 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 12 13 14 15 16 17 -0.005700977 -457.673577275198 -0.89732 -0.22987 -1.12720 -0.39458 0.12479 -0.26979 0.47156 0.07715 0.54871 1.28236 3.25949 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7727,-1.6879,1.1334;-.2008,-.9388,1.4097;-.1904,-2.4542,1.1744;-1.3313,.4848,-1.5132;-1.1577,-1.7164,-2.0182;.5992,1.1853,1.1818;-.0205,2.5218,.3638;-.6486,2.1368,-.2924;2.3546,-1.2452,-.3328;1.5926,-1.366,-.9081;.7153,2.8413,-.165;2.0071,-.6888,.3812;-.6187,-1.095,-1.519;-.7303,-1.3562,-.5751;-1.7049,1.3919,-1.4333;-2.5299,1.2702,-.9547;.9518,.3679,1.6153;1.1566,.6121,2.5227; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.8810824113 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7727,-1.6879,1.1334;-.2008,-.9388,1.4097;-.1904,-2.4542,1.1744;-1.3313,.4848,-1.5132;-1.1577,-1.7164,-2.0182;.5992,1.1853,1.1818;-.0205,2.5218,.3638;-.6486,2.1368,-.2924;2.3546,-1.2452,-.3328;1.5926,-1.366,-.9081;.7153,2.8413,-.165;2.0071,-.6888,.3812;-.6187,-1.095,-1.519;-.7303,-1.3562,-.5751;-1.7049,1.3919,-1.4333;-2.5299,1.2702,-.9547;.9518,.3679,1.6153;1.1566,.6121,2.5227; 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 1346 GEPOL Volume 713.6157 GEPOL Surface-area 596.2089 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71235286 291.88108241 -749.59343528 -1211.98354185 462.39010657 -0.05763799 -912.58865308 454.87630021 2.00623478 29.999994198001 29.999994198001 59.999988396003 -30.070472778731 -2.676048029107 -32.746520807837 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2094 -530.2039 -530.1146 -530.0781 -530.0593 -529.6073 -30.5014 -30.2133 -30.1605 -29.7480 -29.6622 -29.5658 -16.1407 -16.0008 -15.8733 -15.8437 -15.8282 -15.4137 -13.2306 -12.9175 -12.2408 -12.1442 -11.9660 -11.4179 -10.1420 -10.0848 -10.0141 -9.9706 -9.9516 -9.6663 2.9955 4.3866 4.4398 5.3246 5.4567 6.0433 7.7246 7.9432 8.5355 8.8946 9.6796 9.8857 22.3675 22.9382 23.2498 23.9814 24.2959 24.4357 25.2039 25.2512 26.0632 26.3172 26.8058 26.8343 26.9469 27.8542 27.9965 28.3775 29.1000 29.9221 30.3245 31.6127 31.9727 32.4860 32.6425 32.8918 33.3982 33.7157 34.0343 36.3229 36.7749 38.2891 46.9858 47.5512 47.7423 48.1768 48.2665 48.4812 48.5258 48.6332 48.6371 48.6989 48.8135 48.8964 49.0025 49.2402 49.3573 49.3975 50.0237 50.6911 51.4649 52.0993 53.6318 54.1243 54.1495 55.3530 67.4257 68.0309 68.7005 68.8944 69.7156 69.9016 73.6858 73.7548 74.7480 74.8706 75.3784 76.1182 687.8634 688.2575 691.6447 694.6992 694.8465 695.8787 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.911409 0.464693 0.457970 0.462127 0.463726 0.469668 -0.915585 0.461903 -0.948747 0.431762 0.459833 0.442528 -0.905610 0.462108 -0.914978 0.458531 -0.905327 0.466808 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9114 0.5353 0.5420 0.5379 0.5363 0.5303 8.9156 0.5381 8.9487 0.5682 0.5402 0.5575 8.9056 0.5379 8.9150 0.5415 8.9053 0.5332 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9114 0.4647 0.4580 0.4621 0.4637 0.4697 -0.9156 0.4619 -0.9487 0.4318 0.4598 0.4425 -0.9056 0.4621 -0.9150 0.4585 -0.9053 0.4668 1.6346 0.8081 0.7761 0.8129 0.7700 0.8057 1.6290 0.8140 1.5217 0.8205 0.7724 0.8249 1.6556 0.8121 1.6284 0.7738 1.6734 0.7670 1.6346 0.8081 0.7761 0.8129 0.7700 0.8057 1.6290 0.8140 1.5217 0.8205 0.7724 0.8249 1.6556 0.8121 1.6284 0.7738 1.6734 0.7670 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6645 0.7735 0.1635 0.1419 0.1548 0.6576 0.7697 0.1738 0.6297 0.6502 0.7737 0.1647 0.7680 0.7270 0.6439 0.7748 0.7647 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 12 13 14 15 16 17 -0.005705487 -457.673592829244 -0.91342 -0.23299 -1.14641 -0.41363 0.12190 -0.29173 0.48968 0.08017 0.56985 1.31305 3.33751 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7746,-1.6869,1.1341;-.2031,-.9373,1.4099;-.192,-2.4524,1.1763;-1.3288,.484,-1.5135;-1.1565,-1.7188,-2.0175;.6011,1.1854,1.1828;-.0207,2.5208,.3659;-.6475,2.136,-.2914;2.3518,-1.2451,-.3339;1.5906,-1.3662,-.9105;.7142,2.8457,-.1626;2.0055,-.6839,.3762;-.6186,-1.0963,-1.5184;-.7289,-1.358,-.5748;-1.7021,1.3909,-1.4331;-2.5288,1.2686,-.9568;.9519,.367,1.6153;1.1581,.6103,2.5228; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.9490316961 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 3.261e-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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7746,-1.6869,1.1341;-.2031,-.9373,1.4099;-.192,-2.4524,1.1763;-1.3288,.484,-1.5135;-1.1565,-1.7188,-2.0175;.6011,1.1854,1.1828;-.0207,2.5208,.3659;-.6475,2.136,-.2914;2.3518,-1.2451,-.3339;1.5906,-1.3662,-.9105;.7142,2.8457,-.1626;2.0055,-.6839,.3762;-.6186,-1.0963,-1.5184;-.7289,-1.358,-.5748;-1.7021,1.3909,-1.4331;-2.5288,1.2686,-.9568;.9519,.367,1.6153;1.1581,.6103,2.5228; 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 1345 GEPOL Volume 713.4550 GEPOL Surface-area 595.9398 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71240310 291.94903170 -749.66143479 -1212.12619939 462.46476460 -0.05756440 -912.59055648 454.87815339 2.00623079 29.999996065989 29.999996065989 59.999992131978 -30.070612312683 -2.676093857498 -32.746706170181 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2105 -530.2070 -530.1197 -530.0660 -530.0539 -529.6202 -30.5019 -30.2136 -30.1589 -29.7522 -29.6573 -29.5693 -16.1423 -16.0036 -15.8678 -15.8444 -15.8254 -15.4213 -13.2316 -12.9188 -12.2397 -12.1447 -11.9665 -11.4162 -10.1409 -10.0855 -10.0121 -9.9737 -9.9470 -9.6713 2.9971 4.3857 4.4411 5.3241 5.4533 6.0435 7.7265 7.9503 8.5384 8.8983 9.6833 9.8952 22.3646 22.9407 23.2479 23.9816 24.2931 24.4340 25.2034 25.2486 26.0610 26.3176 26.8102 26.8293 26.9478 27.8526 27.9943 28.3790 29.1032 29.9240 30.3225 31.6157 31.9785 32.4888 32.6434 32.8996 33.4001 33.7150 34.0372 36.3205 36.7764 38.2854 46.9850 47.5554 47.7445 48.1800 48.2657 48.4836 48.5238 48.6325 48.6382 48.7005 48.8144 48.8999 48.9984 49.2353 49.3570 49.4005 50.0221 50.6931 51.4595 52.1101 53.6333 54.1321 54.1535 55.3470 67.4382 68.0374 68.6934 68.8842 69.7180 69.9062 73.6998 73.7584 74.7552 74.8785 75.3985 76.1364 687.8635 688.2646 691.6437 694.7088 694.8559 695.8883 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.911482 0.464695 0.457965 0.462124 0.463794 0.469663 -0.915507 0.461844 -0.949010 0.431854 0.459869 0.442541 -0.905575 0.462129 -0.914967 0.458547 -0.905294 0.466810 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9115 0.5353 0.5420 0.5379 0.5362 0.5303 8.9155 0.5382 8.9490 0.5681 0.5401 0.5575 8.9056 0.5379 8.9150 0.5415 8.9053 0.5332 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9115 0.4647 0.4580 0.4621 0.4638 0.4697 -0.9155 0.4618 -0.9490 0.4319 0.4599 0.4425 -0.9056 0.4621 -0.9150 0.4585 -0.9053 0.4668 1.6345 0.8081 0.7761 0.8129 0.7700 0.8057 1.6291 0.8141 1.5214 0.8205 0.7724 0.8249 1.6558 0.8121 1.6284 0.7738 1.6735 0.7670 1.6345 0.8081 0.7761 0.8129 0.7700 0.8057 1.6291 0.8141 1.5214 0.8205 0.7724 0.8249 1.6558 0.8121 1.6284 0.7738 1.6735 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6645 0.7735 0.1635 0.1420 0.1547 0.6576 0.7697 0.1739 0.6296 0.6502 0.7737 0.1647 0.7677 0.7269 0.6438 0.7748 0.7647 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 12 13 14 15 16 17 -0.005707148 -457.673615290115 -0.90853 -0.23311 -1.14164 -0.40574 0.12287 -0.28288 0.48349 0.07963 0.56312 1.30402 3.31455 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7809,-1.6788,1.1354;-.2009,-.9366,1.4144;-.2079,-2.451,1.1837;-1.3192,.4779,-1.5152;-1.1518,-1.7278,-2.0151;.601,1.1854,1.1863;-.0234,2.5207,.3724;-.6429,2.1322,-.2893;2.343,-1.2362,-.3478;1.5773,-1.3547,-.9195;.7129,2.8537,-.1521;2.0022,-.6791,.3674;-.613,-1.1049,-1.5175;-.73,-1.3589,-.5731;-1.6916,1.3848,-1.4344;-2.5212,1.2622,-.9618;.9551,.3668,1.6147;1.1629,.6079,2.5224; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.1792787146 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 3.254e-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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7809,-1.6788,1.1354;-.2009,-.9366,1.4144;-.2079,-2.451,1.1837;-1.3192,.4779,-1.5152;-1.1518,-1.7278,-2.0151;.601,1.1854,1.1863;-.0234,2.5207,.3724;-.6429,2.1322,-.2893;2.343,-1.2362,-.3478;1.5773,-1.3547,-.9195;.7129,2.8537,-.1521;2.0022,-.6791,.3674;-.613,-1.1049,-1.5175;-.73,-1.3589,-.5731;-1.6916,1.3848,-1.4344;-2.5212,1.2622,-.9618;.9551,.3668,1.6147;1.1629,.6079,2.5224; 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 1346 GEPOL Volume 713.0646 GEPOL Surface-area 595.0546 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71254551 292.17927871 -749.89182423 -1212.59631992 462.70449569 -0.05763097 -912.59000016 454.87745464 2.00623265 29.999997039256 29.999997039256 59.999994078512 -30.070632420870 -2.676200653395 -32.746833074264 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2086 -530.2076 -530.1144 -530.0774 -530.0602 -529.5995 -30.5044 -30.2167 -30.1577 -29.7523 -29.6550 -29.5612 -16.1443 -16.0110 -15.8643 -15.8421 -15.8195 -15.4156 -13.2324 -12.9209 -12.2386 -12.1473 -11.9681 -11.4127 -10.1421 -10.0885 -10.0103 -9.9721 -9.9497 -9.6619 3.0028 4.3864 4.4416 5.3189 5.4464 6.0691 7.7320 7.9670 8.5403 8.9095 9.6892 9.9028 22.3554 22.9420 23.2467 23.9863 24.2912 24.4384 25.2046 25.2695 26.0650 26.3268 26.8074 26.8430 26.9521 27.8598 27.9887 28.4024 29.1180 29.9441 30.3209 31.6240 31.9710 32.5106 32.6254 32.8916 33.3949 33.7338 34.0293 36.3167 36.7734 38.3274 46.9818 47.5612 47.7488 48.1799 48.2635 48.4828 48.5219 48.6347 48.6372 48.7028 48.8143 48.9008 48.9942 49.2423 49.3507 49.3991 50.0284 50.7394 51.4535 52.1736 53.6309 54.1525 54.1636 55.3408 67.4649 68.0514 68.6838 68.8600 69.7337 69.9191 73.7115 73.7521 74.7825 74.8714 75.4092 76.1668 687.8640 688.2766 691.7052 694.7071 694.8759 695.9029 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.911370 0.464691 0.458006 0.462203 0.463958 0.469699 -0.915565 0.461950 -0.949935 0.431832 0.459920 0.442328 -0.905281 0.462359 -0.914901 0.458596 -0.905323 0.466833 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9114 0.5353 0.5420 0.5378 0.5360 0.5303 8.9156 0.5381 8.9499 0.5682 0.5401 0.5577 8.9053 0.5376 8.9149 0.5414 8.9053 0.5332 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9114 0.4647 0.4580 0.4622 0.4640 0.4697 -0.9156 0.4619 -0.9499 0.4318 0.4599 0.4423 -0.9053 0.4624 -0.9149 0.4586 -0.9053 0.4668 1.6347 0.8081 0.7759 0.8128 0.7699 0.8057 1.6290 0.8139 1.5204 0.8213 0.7724 0.8251 1.6571 0.8119 1.6285 0.7738 1.6735 0.7670 1.6347 0.8081 0.7759 0.8128 0.7699 0.8057 1.6290 0.8139 1.5204 0.8213 0.7724 0.8251 1.6571 0.8119 1.6285 0.7738 1.6735 0.7670 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6644 0.7736 0.1638 0.1421 0.1545 0.6578 0.7695 0.1741 0.6294 0.6502 0.7737 0.1646 0.7663 0.7271 0.6432 0.7748 0.7647 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 12 13 14 15 16 17 -0.005714297 -457.673618916559 -0.91246 -0.23740 -1.14985 -0.41063 0.12256 -0.28807 0.50145 0.08047 0.58192 1.32052 3.35650 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 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7809,-1.6788,1.1354;-.2009,-.9366,1.4144;-.2079,-2.451,1.1837;-1.3192,.4779,-1.5152;-1.1518,-1.7278,-2.0151;.601,1.1854,1.1863;-.0234,2.5207,.3724;-.6429,2.1322,-.2893;2.343,-1.2362,-.3478;1.5773,-1.3547,-.9195;.7129,2.8537,-.1521;2.0022,-.6791,.3674;-.613,-1.1049,-1.5175;-.73,-1.3589,-.5731;-1.6916,1.3848,-1.4344;-2.5212,1.2622,-.9618;.9551,.3668,1.6147;1.1629,.6079,2.5224; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.1792787146 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 3.254e-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 0.009 sec Total time needed 0.016 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7809,-1.6788,1.1354;-.2009,-.9366,1.4144;-.2079,-2.451,1.1837;-1.3192,.4779,-1.5152;-1.1518,-1.7278,-2.0151;.601,1.1854,1.1863;-.0234,2.5207,.3724;-.6429,2.1322,-.2893;2.343,-1.2362,-.3478;1.5773,-1.3547,-.9195;.7129,2.8537,-.1521;2.0022,-.6791,.3674;-.613,-1.1049,-1.5175;-.73,-1.3589,-.5731;-1.6916,1.3848,-1.4344;-2.5212,1.2622,-.9618;.9551,.3668,1.6147;1.1629,.6079,2.5224; 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 1346 GEPOL Volume 713.0646 GEPOL Surface-area 595.0546 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71255058 292.17927871 -749.89182930 -1212.59642093 462.70459163 -0.05763271 -912.59037424 454.87782365 2.00623184 29.999997042896 29.999997042896 59.999994085793 -30.070642029009 -2.676200698428 -32.746842727437 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2071 -530.2042 -530.1172 -530.0821 -530.0610 -529.6004 -30.5047 -30.2167 -30.1586 -29.7524 -29.6558 -29.5609 -16.1440 -16.0105 -15.8655 -15.8428 -15.8200 -15.4154 -13.2331 -12.9212 -12.2386 -12.1479 -11.9683 -11.4131 -10.1420 -10.0878 -10.0117 -9.9726 -9.9507 -9.6614 3.0026 4.3857 4.4416 5.3190 5.4457 6.0692 7.7318 7.9674 8.5398 8.9099 9.6891 9.9021 22.3552 22.9417 23.2465 23.9863 24.2908 24.4381 25.2040 25.2689 26.0644 26.3267 26.8075 26.8428 26.9518 27.8594 27.9881 28.4024 29.1180 29.9441 30.3210 31.6240 31.9703 32.5106 32.6251 32.8911 33.3954 33.7332 34.0288 36.3165 36.7732 38.3273 46.9820 47.5611 47.7482 48.1791 48.2633 48.4821 48.5216 48.6348 48.6369 48.7020 48.8139 48.9001 48.9941 49.2428 49.3503 49.3982 50.0288 50.7393 51.4533 52.1737 53.6304 54.1525 54.1634 55.3409 67.4652 68.0510 68.6834 68.8585 69.7338 69.9194 73.7118 73.7520 74.7820 74.8710 75.4087 76.1663 687.8637 688.2759 691.7043 694.7069 694.8749 695.9021 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.911417 0.464678 0.458044 0.462222 0.463938 0.469712 -0.915612 0.461973 -0.949996 0.431830 0.459926 0.442347 -0.905203 0.462354 -0.914907 0.458583 -0.905300 0.466828 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9114 0.5353 0.5420 0.5378 0.5361 0.5303 8.9156 0.5380 8.9500 0.5682 0.5401 0.5577 8.9052 0.5376 8.9149 0.5414 8.9053 0.5332 8.0000 1.0000 1.0000 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 8.0000 1.0000 -0.9114 0.4647 0.4580 0.4622 0.4639 0.4697 -0.9156 0.4620 -0.9500 0.4318 0.4599 0.4423 -0.9052 0.4624 -0.9149 0.4586 -0.9053 0.4668 1.6346 0.8081 0.7758 0.8128 0.7699 0.8057 1.6289 0.8139 1.5203 0.8213 0.7724 0.8251 1.6572 0.8119 1.6285 0.7738 1.6735 0.7670 1.6346 0.8081 0.7758 0.8128 0.7699 0.8057 1.6289 0.8139 1.5203 0.8213 0.7724 0.8251 1.6572 0.8119 1.6285 0.7738 1.6735 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6644 0.7736 0.1637 0.1422 0.1545 0.6578 0.7695 0.1740 0.6294 0.6501 0.7737 0.1646 0.7663 0.7271 0.6432 0.7748 0.7647 0 1 0 2 0 13 1 16 3 12 3 14 4 12 5 6 5 16 6 7 6 10 7 14 8 9 8 11 12 13 14 15 16 17 -0.005714297 -457.673623988056 -0.91246 -0.23740 -1.14986 -0.41063 0.12244 -0.28819 0.50145 0.08049 0.58195 1.32056 3.35661