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:-.9132,-1.3293,1.8187;-1.118,-1.0587,2.714;-1.3591,-.6704,1.2232;.7911,2.1063,1.3175;-.9483,.8386,-2.7743;.6288,-1.5267,1.2191;-1.8859,.557,.2529;-1.7316,.2475,-.6574;1.6714,.241,-1.0461;2.5625,.2255,-1.3969;-1.237,1.2721,.3829;1.6229,-.4812,-.3653;-.8307,.0457,-2.2485;.0807,.072,-1.911;.364,2.1496,.4607;.8745,1.567,-.1296;1.4937,-1.6671,.7623;1.4325,-2.5436,.3783; 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 299.0821614675 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 3.026e-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 0.025 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:-.9132,-1.3293,1.8187;-1.118,-1.0587,2.714;-1.3591,-.6704,1.2232;.7911,2.1063,1.3175;-.9483,.8386,-2.7743;.6288,-1.5267,1.2191;-1.8859,.557,.2529;-1.7316,.2475,-.6574;1.6714,.241,-1.0461;2.5625,.2255,-1.3969;-1.237,1.2721,.3829;1.6229,-.4812,-.3653;-.8307,.0457,-2.2485;.0807,.072,-1.911;.364,2.1496,.4607;.8745,1.567,-.1296;1.4937,-1.6671,.7623;1.4325,-2.5436,.3783; 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 1322 GEPOL Volume 703.4708 GEPOL Surface-area 579.4923 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71495669 299.08216147 -756.79711816 -1226.79952380 470.00240565 -0.04959722 -912.65064688 454.93569019 2.00610914 29.999988248045 29.999988248045 59.999976496089 -30.082348021936 -2.681019577843 -32.763367599779 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 -530.1844 -530.0241 -530.0153 -529.9984 -529.8815 -529.7845 -30.4902 -30.1186 -30.0856 -29.9725 -29.5993 -29.4285 -16.3954 -16.0613 -15.9164 -15.8623 -15.7361 -15.6838 -13.2189 -13.0447 -12.2185 -12.0744 -11.8242 -11.2633 -10.1503 -10.0294 -9.9480 -9.9201 -9.8595 -9.6645 3.1580 4.5459 4.8057 4.9671 5.5142 6.6870 8.0144 8.4580 8.6107 9.3208 9.8096 10.2006 22.3464 22.6067 23.1578 23.4509 24.0079 24.7159 25.0598 25.2511 25.9963 26.1819 26.4595 27.1085 27.6923 27.9316 28.2921 28.4583 29.1229 30.3383 31.1886 31.5017 32.0288 32.3308 32.8828 33.5859 33.9473 34.2271 34.8167 36.3630 36.8862 38.1498 47.1935 47.7061 48.1581 48.2175 48.3456 48.5156 48.6060 48.6626 48.7091 48.7213 48.8330 48.8864 48.9571 49.1555 49.2045 49.3970 49.6989 51.4855 52.0822 52.1887 53.4427 54.0991 54.4514 55.6150 67.8573 68.3417 69.0710 69.3038 69.7370 70.4654 74.0692 74.5348 74.9859 75.2873 76.2426 76.8866 687.8512 688.9028 692.0013 694.7771 695.3131 696.2527 -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 -0.928903 0.457641 0.463153 0.457767 0.458457 0.466624 -0.940918 0.453868 -0.910314 0.468455 0.450658 0.474156 -0.914873 0.459812 -0.915830 0.459824 -0.919763 0.460184 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 8.9289 0.5424 0.5368 0.5422 0.5415 0.5334 8.9409 0.5461 8.9103 0.5315 0.5493 0.5258 8.9149 0.5402 8.9158 0.5402 8.9198 0.5398 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 -0.9289 0.4576 0.4632 0.4578 0.4585 0.4666 -0.9409 0.4539 -0.9103 0.4685 0.4507 0.4742 -0.9149 0.4598 -0.9158 0.4598 -0.9198 0.4602 1.6081 0.7756 0.8138 0.7758 0.7750 0.8103 1.6070 0.8176 1.6705 0.7666 0.8227 0.7997 1.6184 0.8121 1.6175 0.8131 1.6243 0.7724 1.6081 0.7756 0.8138 0.7758 0.7750 0.8103 1.6070 0.8176 1.6705 0.7666 0.8227 0.7997 1.6184 0.8121 1.6175 0.8131 1.6243 0.7724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7743 0.6314 0.1695 0.1809 0.7758 0.7755 0.6397 0.6892 0.6876 0.1301 0.7631 0.6170 0.1240 0.1282 0.1335 0.1785 0.6835 0.6789 0.7732 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005906915 -457.672657678805 1.49856 0.21469 1.71325 0.04534 -0.02418 0.02116 0.00041 -0.06482 -0.06440 1.71459 4.35814 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:-.9519,-1.3544,1.8007;-1.0842,-1.0605,2.7093;-1.3511,-.6386,1.2353;.7598,2.1126,1.334;-.9667,.8277,-2.7712;.6157,-1.5356,1.2209;-1.9086,.5787,.238;-1.6876,.2795,-.6666;1.6474,.2362,-1.035;2.5359,.2467,-1.4047;-1.2018,1.233,.4313;1.6264,-.5137,-.3821;-.8276,.0039,-2.2928;.0791,.0656,-1.9378;.3769,2.1881,.4544;.8964,1.5748,-.1009;1.4982,-1.6667,.7928;1.4418,-2.5318,.3749; 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 297.3464912177 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 3.121e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.9519,-1.3544,1.8007;-1.0842,-1.0605,2.7093;-1.3511,-.6386,1.2353;.7598,2.1126,1.334;-.9667,.8277,-2.7712;.6157,-1.5356,1.2209;-1.9086,.5787,.238;-1.6876,.2795,-.6666;1.6474,.2362,-1.035;2.5359,.2467,-1.4047;-1.2018,1.233,.4313;1.6264,-.5137,-.3821;-.8276,.0039,-2.2928;.0791,.0656,-1.9378;.3769,2.1881,.4544;.8964,1.5748,-.1009;1.4982,-1.6667,.7928;1.4418,-2.5318,.3749; 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 1326 GEPOL Volume 706.6813 GEPOL Surface-area 583.1610 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71702058 297.34649122 -755.06351180 -1223.18211011 468.11859831 -0.05326889 -912.56666512 454.84964454 2.00630401 30.000028786559 30.000028786559 60.000057573118 -30.068456248133 -2.679195553579 -32.747651801712 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 -530.2267 -530.0575 -530.0431 -530.0240 -529.9482 -529.8853 -30.4660 -30.0927 -30.0711 -29.9562 -29.5898 -29.4308 -16.2811 -15.9554 -15.8228 -15.7899 -15.7021 -15.5537 -13.1716 -12.9948 -12.2925 -12.1774 -11.8746 -11.3941 -10.1399 -10.0008 -9.9489 -9.9271 -9.8743 -9.7570 3.0943 4.4941 4.7489 4.9254 5.4661 6.5927 7.9666 8.4072 8.5025 9.1927 9.7061 10.0623 22.3418 22.5800 23.2190 23.4239 24.1084 24.6837 25.1384 25.3228 26.0364 26.1870 26.5782 27.1266 27.7764 27.8986 28.3604 28.4619 29.1330 30.3525 31.0261 31.1823 31.9641 32.1789 32.6641 33.5445 33.7926 33.9677 34.5256 36.6255 36.9112 38.7363 47.1774 47.8131 48.1147 48.2054 48.3306 48.4923 48.5624 48.6459 48.7465 48.7559 48.8306 48.9114 48.9626 49.1063 49.2556 49.4134 49.5908 51.2131 51.7763 52.0047 53.4572 54.0289 54.3703 55.7463 67.8468 68.3960 68.9231 69.0311 69.5629 70.2875 73.8726 74.1929 74.3593 75.0182 75.7916 76.6332 687.6775 688.8483 692.1384 694.8071 695.3201 696.2806 -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 -0.925245 0.457443 0.460628 0.457269 0.457875 0.465019 -0.938541 0.449144 -0.906863 0.468647 0.447970 0.473435 -0.913129 0.459338 -0.913787 0.459136 -0.918262 0.459921 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 8.9252 0.5426 0.5394 0.5427 0.5421 0.5350 8.9385 0.5509 8.9069 0.5314 0.5520 0.5266 8.9131 0.5407 8.9138 0.5409 8.9183 0.5401 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 -0.9252 0.4574 0.4606 0.4573 0.4579 0.4650 -0.9385 0.4491 -0.9069 0.4686 0.4480 0.4734 -0.9131 0.4593 -0.9138 0.4591 -0.9183 0.4599 1.6129 0.7754 0.8160 0.7757 0.7752 0.8118 1.6077 0.8225 1.6758 0.7661 0.8244 0.8001 1.6216 0.8120 1.6213 0.8133 1.6264 0.7723 1.6129 0.7754 0.8160 0.7757 0.7752 0.8118 1.6077 0.8225 1.6758 0.7661 0.8244 0.8001 1.6216 0.8120 1.6213 0.8133 1.6264 0.7723 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7753 0.6342 0.1696 0.1808 0.7768 0.7763 0.6417 0.6911 0.6868 0.1341 0.7630 0.6183 0.1253 0.1303 0.1369 0.1786 0.6831 0.6788 0.7735 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005880469 -457.675133778525 1.66044 0.22185 1.88229 0.07320 -0.03241 0.04080 0.10502 -0.06244 0.04259 1.88321 4.78674 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:-.9787,-1.3801,1.7852;-1.0413,-1.039,2.6938;-1.3489,-.6477,1.2244;.7341,2.1074,1.3601;-.986,.8112,-2.76;.6062,-1.56,1.221;-1.8874,.6023,.231;-1.6626,.3074,-.6738;1.609,.2271,-1.0275;2.4949,.2619,-1.408;-1.1708,1.2433,.4174;1.6271,-.4998,-.3493;-.8357,-.0352,-2.3192;.0721,.0396,-1.9648;.3933,2.2213,.462;.9159,1.584,-.0687;1.5038,-1.675,.8175;1.453,-2.5233,.3593; 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 296.6006101746 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 3.178e-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" 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:-.9787,-1.3801,1.7852;-1.0413,-1.039,2.6938;-1.3489,-.6477,1.2244;.7341,2.1074,1.3601;-.986,.8112,-2.76;.6062,-1.56,1.221;-1.8874,.6023,.231;-1.6626,.3074,-.6738;1.609,.2271,-1.0275;2.4949,.2619,-1.408;-1.1708,1.2433,.4174;1.6271,-.4998,-.3493;-.8357,-.0352,-2.3192;.0721,.0396,-1.9648;.3933,2.2213,.462;.9159,1.584,-.0687;1.5038,-1.675,.8175;1.453,-2.5233,.3593; 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 1335 GEPOL Volume 708.2289 GEPOL Surface-area 584.3648 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71757417 296.60061017 -754.31818434 -1221.60040425 467.28221991 -0.05542528 -912.52430731 454.80673314 2.00640017 30.000024451363 30.000024451363 60.000048902726 -30.061087260025 -2.678255553353 -32.739342813378 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 -530.2596 -530.0743 -530.0561 -530.0497 -530.0033 -529.8803 -30.4584 -30.0823 -30.0670 -29.9378 -29.5818 -29.4436 -16.2076 -15.8590 -15.7720 -15.7155 -15.6492 -15.5179 -13.1467 -12.9756 -12.3590 -12.2187 -11.9330 -11.4749 -10.1596 -9.9877 -9.9415 -9.9324 -9.8811 -9.7715 3.0579 4.4497 4.7123 4.8891 5.4347 6.5673 7.9355 8.3730 8.4240 9.1408 9.6640 9.9785 22.2900 22.5876 23.2370 23.3705 24.1198 24.6661 25.1525 25.3631 26.0379 26.2248 26.5909 27.1110 27.8456 27.9033 28.4217 28.5115 29.1736 30.5081 30.9353 31.1167 31.9478 32.0883 32.5401 33.4884 33.6171 33.8968 34.2708 36.7973 36.9649 38.9453 47.1756 47.8321 48.0725 48.1950 48.2932 48.4755 48.5386 48.6374 48.7383 48.7751 48.8635 48.9347 49.0181 49.1452 49.2707 49.4544 49.5354 51.0170 51.5366 51.8167 53.4990 54.0510 54.3404 55.7188 67.9078 68.3442 68.7403 68.8763 69.2843 70.1628 73.7047 73.9251 74.2254 74.8411 75.5454 76.3655 687.5827 688.8234 692.1703 694.8075 695.2681 696.2928 -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 -0.921680 0.457006 0.459938 0.456852 0.456896 0.463711 -0.937612 0.446441 -0.904155 0.468749 0.446381 0.472954 -0.912570 0.458813 -0.912232 0.458286 -0.917379 0.459601 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 8.9217 0.5430 0.5401 0.5431 0.5431 0.5363 8.9376 0.5536 8.9042 0.5313 0.5536 0.5270 8.9126 0.5412 8.9122 0.5417 8.9174 0.5404 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 -0.9217 0.4570 0.4599 0.4569 0.4569 0.4637 -0.9376 0.4464 -0.9042 0.4687 0.4464 0.4730 -0.9126 0.4588 -0.9122 0.4583 -0.9174 0.4596 1.6182 0.7756 0.8167 0.7758 0.7757 0.8127 1.6069 0.8251 1.6805 0.7658 0.8263 0.8008 1.6225 0.8124 1.6239 0.8134 1.6274 0.7726 1.6182 0.7756 0.8167 0.7758 0.7757 0.8127 1.6069 0.8251 1.6805 0.7658 0.8263 0.8008 1.6225 0.8124 1.6239 0.8134 1.6274 0.7726 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7763 0.6386 0.1697 0.1776 0.7774 0.7773 0.6430 0.6935 0.6874 0.1348 0.7630 0.6196 0.1269 0.1316 0.1391 0.1779 0.6830 0.6789 0.7739 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005874966 -457.675792928504 1.73546 0.22597 1.96143 0.13685 -0.04075 0.09610 0.12743 -0.05712 0.07031 1.96504 4.99473 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:-.9798,-1.3842,1.7751;-1.0405,-1.0476,2.6759;-1.3475,-.6579,1.2134;.7393,2.1097,1.3746;-.989,.7912,-2.7648;.6113,-1.5694,1.2259;-1.8679,.6206,.2278;-1.6514,.3249,-.6775;1.5809,.2298,-1.0158;2.4617,.2746,-1.4057;-1.1504,1.2592,.4046;1.6103,-.507,-.3496;-.8463,-.0543,-2.327;.0636,.0151,-1.9763;.4032,2.2367,.4801;.9226,1.6008,-.0531;1.5137,-1.679,.8335;1.4642,-2.5177,.3594; 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 296.6873129211 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 3.210e-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:-.9798,-1.3842,1.7751;-1.0405,-1.0476,2.6759;-1.3475,-.6579,1.2134;.7393,2.1097,1.3746;-.989,.7912,-2.7648;.6113,-1.5694,1.2259;-1.8679,.6206,.2278;-1.6514,.3249,-.6775;1.5809,.2298,-1.0158;2.4617,.2746,-1.4057;-1.1504,1.2592,.4046;1.6103,-.507,-.3496;-.8463,-.0543,-2.327;.0636,.0151,-1.9763;.4032,2.2367,.4801;.9226,1.6008,-.0531;1.5137,-1.679,.8335;1.4642,-2.5177,.3594; 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 1335 GEPOL Volume 707.2140 GEPOL Surface-area 583.2804 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71788488 296.68731292 -754.40519780 -1221.73203765 467.32683985 -0.05551577 -912.57686900 454.85898412 2.00628525 30.000010439479 30.000010439479 60.000020878958 -30.067664524425 -2.678674789596 -32.746339314021 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 -530.2752 -530.0722 -530.0500 -530.0373 -529.9995 -529.8559 -30.4809 -30.1141 -30.0959 -29.9673 -29.6082 -29.4851 -16.1966 -15.8798 -15.7911 -15.7518 -15.7050 -15.5216 -13.1436 -12.9812 -12.3827 -12.2388 -11.9431 -11.4970 -10.1574 -9.9925 -9.9561 -9.9522 -9.8941 -9.7662 3.0774 4.4908 4.7334 4.9130 5.4668 6.6179 7.9368 8.3979 8.4381 9.1705 9.6716 9.9577 22.3053 22.5480 23.2718 23.3699 24.1479 24.6650 25.1745 25.3930 26.0465 26.2689 26.6044 27.1468 27.8568 27.9397 28.4214 28.5327 29.1984 30.5976 30.9205 31.1826 31.9484 32.0546 32.5480 33.4480 33.6864 33.9294 34.1766 36.8469 37.0553 38.9920 47.1972 47.8306 48.0583 48.1823 48.2833 48.4436 48.5018 48.5984 48.7316 48.7662 48.8474 48.9316 48.9963 49.1806 49.2502 49.4817 49.5177 50.9426 51.5098 51.7586 53.5373 54.0822 54.3523 55.6816 67.9687 68.4071 68.7909 68.9970 69.4231 70.2078 73.7175 73.9046 74.4544 74.7993 75.5393 76.3400 687.5585 688.8569 692.1950 694.7747 695.2685 696.3100 -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 -0.921282 0.457760 0.460036 0.456945 0.456667 0.463696 -0.938970 0.445676 -0.902708 0.468759 0.445920 0.472268 -0.912404 0.458576 -0.911843 0.458463 -0.916954 0.459394 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 8.9213 0.5422 0.5400 0.5431 0.5433 0.5363 8.9390 0.5543 8.9027 0.5312 0.5541 0.5277 8.9124 0.5414 8.9118 0.5415 8.9170 0.5406 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 -0.9213 0.4578 0.4600 0.4569 0.4567 0.4637 -0.9390 0.4457 -0.9027 0.4688 0.4459 0.4723 -0.9124 0.4586 -0.9118 0.4585 -0.9170 0.4594 1.6188 0.7748 0.8173 0.7757 0.7758 0.8126 1.6043 0.8259 1.6828 0.7657 0.8273 0.8017 1.6227 0.8125 1.6250 0.8131 1.6283 0.7727 1.6188 0.7748 0.8173 0.7757 0.7758 0.8126 1.6043 0.8259 1.6828 0.7657 0.8273 0.8017 1.6227 0.8125 1.6250 0.8131 1.6283 0.7727 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7756 0.6417 0.1686 0.1751 0.7774 0.7775 0.6442 0.6942 0.6872 0.1350 0.7631 0.6209 0.1274 0.1318 0.1407 0.1777 0.6832 0.6790 0.7741 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005875172 -457.676166596779 1.73677 0.23232 1.96909 0.11359 -0.04134 0.07225 0.06607 -0.04769 0.01838 1.97050 5.00861 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:-.9933,-1.3994,1.7598;-1.0145,-1.0518,2.6593;-1.3474,-.6624,1.2048;.7455,2.1096,1.389;-.99,.7712,-2.7723;.6081,-1.5823,1.2233;-1.8502,.6408,.219;-1.6393,.3359,-.6841;1.5547,.2341,-1.0061;2.4314,.2806,-1.3986;-1.1266,1.2741,.3958;1.5901,-.4958,-.3358;-.8571,-.0731,-2.3349;.0509,-.0109,-1.978;.4156,2.2536,.4975;.9248,1.619,-.0445;1.5161,-1.6829,.8439;1.4792,-2.515,.3622; 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 296.6372035181 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 3.226e-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 0.006 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:-.9933,-1.3994,1.7598;-1.0145,-1.0518,2.6593;-1.3474,-.6624,1.2048;.7455,2.1096,1.389;-.99,.7712,-2.7723;.6081,-1.5823,1.2233;-1.8502,.6408,.219;-1.6393,.3359,-.6841;1.5547,.2341,-1.0061;2.4314,.2806,-1.3986;-1.1266,1.2741,.3958;1.5901,-.4958,-.3358;-.8571,-.0731,-2.3349;.0509,-.0109,-1.978;.4156,2.2536,.4975;.9248,1.619,-.0445;1.5161,-1.6829,.8439;1.4792,-2.515,.3622; 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 1336 GEPOL Volume 707.3569 GEPOL Surface-area 583.2760 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71807562 296.63720352 -754.35527914 -1221.56711915 467.21184000 -0.05620875 -912.59327442 454.87519880 2.00624980 29.999989828423 29.999989828423 59.999979656846 -30.069935410749 -2.678753498262 -32.748688909012 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 -530.2722 -530.0623 -530.0366 -530.0262 -530.0190 -529.8358 -30.5006 -30.1308 -30.0969 -29.9895 -29.6311 -29.4807 -16.2176 -15.8634 -15.8187 -15.7731 -15.7242 -15.5217 -13.1402 -12.9557 -12.3927 -12.2375 -11.9632 -11.5223 -10.1669 -9.9926 -9.9594 -9.9571 -9.8926 -9.7587 3.0835 4.4956 4.7538 4.9285 5.4940 6.6270 7.9499 8.4034 8.4337 9.1959 9.6489 9.9247 22.3387 22.5367 23.3150 23.3756 24.1712 24.6775 25.1917 25.4200 26.0540 26.2989 26.6107 27.1327 27.8282 27.9596 28.4220 28.5726 29.1813 30.7078 30.9253 31.2348 31.9532 31.9861 32.5853 33.3439 33.7040 33.9665 34.1285 36.9179 37.1399 39.0565 47.2058 47.8448 48.0458 48.1749 48.2772 48.4385 48.4975 48.5647 48.7078 48.7542 48.8310 48.9386 49.0011 49.2200 49.2368 49.5026 49.5252 50.9164 51.4689 51.6722 53.5738 54.1028 54.3641 55.6603 67.9825 68.4367 68.7918 68.9778 69.4442 70.2964 73.7551 73.9551 74.5208 74.8475 75.3880 76.2178 687.5544 688.8467 692.2406 694.7537 695.2614 696.3125 -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 -0.919518 0.457911 0.459279 0.457152 0.456566 0.463160 -0.940393 0.445170 -0.901741 0.468827 0.445406 0.471838 -0.912176 0.458549 -0.911263 0.458850 -0.916894 0.459276 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 8.9195 0.5421 0.5407 0.5428 0.5434 0.5368 8.9404 0.5548 8.9017 0.5312 0.5546 0.5282 8.9122 0.5415 8.9113 0.5411 8.9169 0.5407 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 -0.9195 0.4579 0.4593 0.4572 0.4566 0.4632 -0.9404 0.4452 -0.9017 0.4688 0.4454 0.4718 -0.9122 0.4585 -0.9113 0.4589 -0.9169 0.4593 1.6214 0.7745 0.8182 0.7755 0.7758 0.8131 1.6015 0.8265 1.6845 0.7655 0.8281 0.8027 1.6233 0.8126 1.6264 0.8127 1.6281 0.7728 1.6214 0.7745 0.8182 0.7755 0.7758 0.8131 1.6015 0.8265 1.6845 0.7655 0.8281 0.8027 1.6233 0.8126 1.6264 0.8127 1.6281 0.7728 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7757 0.6448 0.1684 0.1731 0.7772 0.7775 0.6451 0.6940 0.6863 0.1356 0.7631 0.6223 0.1276 0.1317 0.1424 0.1770 0.6832 0.6790 0.7742 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005880202 -457.676373284323 1.78172 0.24144 2.02315 0.10479 -0.04302 0.06176 0.05220 -0.04637 0.00582 2.02411 5.14487 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:-.9963,-1.4011,1.7522;-1.0082,-1.0596,2.6499;-1.3439,-.6602,1.1992;.7411,2.1076,1.4004;-.9985,.7591,-2.7749;.6079,-1.5903,1.2218;-1.839,.6528,.2127;-1.6328,.34,-.6891;1.5432,.2362,-1.0005;2.4176,.2819,-1.397;-1.1165,1.288,.3911;1.5814,-.4908,-.3285;-.8614,-.087,-2.3388;.0431,-.019,-1.9731;.4257,2.2654,.5036;.9275,1.6248,-.0396;1.5179,-1.6864,.8484;1.4893,-2.5158,.3626; 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 296.5975441860 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 3.230e-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:-.9963,-1.4011,1.7522;-1.0082,-1.0596,2.6499;-1.3439,-.6602,1.1992;.7411,2.1076,1.4004;-.9985,.7591,-2.7749;.6079,-1.5903,1.2218;-1.839,.6528,.2127;-1.6328,.34,-.6891;1.5432,.2362,-1.0005;2.4176,.2819,-1.397;-1.1165,1.288,.3911;1.5814,-.4908,-.3285;-.8614,-.087,-2.3388;.0431,-.019,-1.9731;.4257,2.2654,.5036;.9275,1.6248,-.0396;1.5179,-1.6864,.8484;1.4893,-2.5158,.3626; 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 1334 GEPOL Volume 707.4154 GEPOL Surface-area 583.3292 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71816266 296.59754419 -754.31570685 -1221.46948014 467.15377329 -0.05650006 -912.59469773 454.87653507 2.00624703 29.999982022811 29.999982022811 59.999964045622 -30.070131066919 -2.678734386505 -32.748865453424 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 -530.2861 -530.0602 -530.0565 -530.0402 -529.9963 -529.8265 -30.5075 -30.1410 -30.0911 -29.9797 -29.6399 -29.4722 -16.2279 -15.8794 -15.8236 -15.7868 -15.7416 -15.5384 -13.1362 -12.9277 -12.3905 -12.2291 -11.9571 -11.5271 -10.1768 -9.9939 -9.9608 -9.9567 -9.8909 -9.7534 3.0806 4.5073 4.7523 4.9149 5.5042 6.6230 7.9447 8.4011 8.4431 9.2012 9.6386 9.9151 22.3859 22.5353 23.3316 23.3895 24.1942 24.6914 25.1895 25.4279 26.0622 26.2817 26.5884 27.1176 27.8011 27.9565 28.3995 28.5614 29.1313 30.7480 30.9510 31.2296 31.9246 32.0016 32.5942 33.2845 33.7336 33.9645 34.1154 36.9574 37.1488 39.0871 47.1916 47.8589 48.0437 48.1795 48.2828 48.4460 48.5025 48.5592 48.6962 48.7609 48.8261 48.9377 48.9987 49.2245 49.2705 49.5116 49.5528 50.9006 51.4119 51.6460 53.5857 54.1117 54.3710 55.6612 67.9723 68.3947 68.8055 68.9859 69.4679 70.3044 73.7570 73.9352 74.5416 74.8803 75.3576 76.1795 687.5307 688.8491 692.2629 694.7544 695.2338 696.3075 -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 -0.918976 0.457988 0.458917 0.457340 0.456692 0.463119 -0.940997 0.445050 -0.901193 0.469154 0.445160 0.471762 -0.912458 0.458632 -0.911722 0.459191 -0.917017 0.459356 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 8.9190 0.5420 0.5411 0.5427 0.5433 0.5369 8.9410 0.5549 8.9012 0.5308 0.5548 0.5282 8.9125 0.5414 8.9117 0.5408 8.9170 0.5406 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 -0.9190 0.4580 0.4589 0.4573 0.4567 0.4631 -0.9410 0.4451 -0.9012 0.4692 0.4452 0.4718 -0.9125 0.4586 -0.9117 0.4592 -0.9170 0.4594 1.6218 0.7743 0.8186 0.7754 0.7758 0.8131 1.6001 0.8268 1.6856 0.7652 0.8286 0.8030 1.6231 0.8126 1.6261 0.8124 1.6279 0.7728 1.6218 0.7743 0.8186 0.7754 0.7758 0.8131 1.6001 0.8268 1.6856 0.7652 0.8286 0.8030 1.6231 0.8126 1.6261 0.8124 1.6279 0.7728 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7755 0.6460 0.1680 0.1722 0.7769 0.7773 0.6456 0.6934 0.6859 0.1362 0.7628 0.6229 0.1280 0.1320 0.1430 0.1766 0.6827 0.6782 0.7742 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005882563 -457.676448431885 1.77106 0.24616 2.01722 0.08842 -0.04544 0.04298 0.05602 -0.04687 0.00915 2.01769 5.12857 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:-1.0082,-1.4072,1.7413;-.9861,-1.0588,2.6394;-1.3426,-.6571,1.1923;.7405,2.1127,1.4126;-1.0069,.738,-2.785;.5997,-1.604,1.2137;-1.8292,.6662,.2068;-1.6277,.344,-.6932;1.5316,.2404,-.9901;2.4028,.2869,-1.3954;-1.1097,1.3043,.386;1.5742,-.4909,-.3237;-.8647,-.1014,-2.3374;.0371,-.0244,-1.9668;.4347,2.2741,.5147;.9308,1.6301,-.0308;1.5168,-1.6908,.8552;1.5047,-2.5166,.3606; 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 296.5602343653 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:-1.0082,-1.4072,1.7413;-.9861,-1.0588,2.6394;-1.3426,-.6571,1.1923;.7405,2.1127,1.4126;-1.0069,.738,-2.785;.5997,-1.604,1.2137;-1.8292,.6662,.2068;-1.6277,.344,-.6932;1.5316,.2404,-.9901;2.4028,.2869,-1.3954;-1.1097,1.3043,.386;1.5742,-.4909,-.3237;-.8647,-.1014,-2.3374;.0371,-.0244,-1.9668;.4347,2.2741,.5147;.9308,1.6301,-.0308;1.5168,-1.6908,.8552;1.5047,-2.5166,.3606; 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 1332 GEPOL Volume 707.5013 GEPOL Surface-area 583.2929 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71826489 296.56023437 -754.27849926 -1221.39710191 467.11860265 -0.05695827 -912.58589051 454.86762562 2.00626696 29.999976665255 29.999976665255 59.999953330511 -30.068909992903 -2.678637066657 -32.747547059561 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 -530.3059 -530.0715 -530.0388 -530.0369 -530.0280 -529.8123 -30.5074 -30.1360 -30.0806 -29.9754 -29.6366 -29.4570 -16.2299 -15.8658 -15.8426 -15.7953 -15.7504 -15.5575 -13.1198 -12.9024 -12.3758 -12.2146 -11.9638 -11.5360 -10.1814 -9.9962 -9.9620 -9.9534 -9.8854 -9.7456 3.0778 4.4940 4.7442 4.9140 5.4977 6.6172 7.9332 8.3942 8.4578 9.2213 9.6194 9.8815 22.4335 22.5210 23.3475 23.4264 24.2099 24.7134 25.1795 25.4220 26.0696 26.2841 26.5706 27.0866 27.7519 27.9355 28.3799 28.5517 29.0773 30.7960 30.9612 31.2428 31.8661 32.0097 32.5907 33.2242 33.7245 33.9640 34.0988 36.9778 37.1685 39.0816 47.1960 47.8632 48.0517 48.1936 48.2874 48.4534 48.5185 48.5610 48.6907 48.7617 48.8161 48.9373 48.9927 49.2278 49.2997 49.5117 49.5726 50.8977 51.4053 51.5929 53.5983 54.1115 54.3630 55.6512 67.9707 68.4511 68.7569 68.9536 69.4162 70.2835 73.7447 73.9795 74.5343 74.8803 75.2645 76.0850 687.5128 688.8238 692.3043 694.7498 695.1966 696.3099 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 -0.918628 0.458240 0.458635 0.457249 0.456747 0.462792 -0.941772 0.445175 -0.900635 0.469548 0.445109 0.471684 -0.912516 0.458719 -0.912207 0.459517 -0.917135 0.459479 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 8.9186 0.5418 0.5414 0.5428 0.5433 0.5372 8.9418 0.5548 8.9006 0.5305 0.5549 0.5283 8.9125 0.5413 8.9122 0.5405 8.9171 0.5405 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 -0.9186 0.4582 0.4586 0.4572 0.4567 0.4628 -0.9418 0.4452 -0.9006 0.4695 0.4451 0.4717 -0.9125 0.4587 -0.9122 0.4595 -0.9171 0.4595 1.6223 0.7741 0.8189 0.7755 0.7758 0.8133 1.5987 0.8269 1.6868 0.7648 0.8289 0.8031 1.6232 0.8125 1.6255 0.8121 1.6275 0.7728 1.6223 0.7741 0.8189 0.7755 0.7758 0.8133 1.5987 0.8269 1.6868 0.7648 0.8289 0.8031 1.6232 0.8125 1.6255 0.8121 1.6275 0.7728 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7753 0.6468 0.1680 0.1717 0.7769 0.7772 0.6457 0.6923 0.6857 0.1370 0.7625 0.6233 0.1283 0.1326 0.1434 0.1764 0.6821 0.6772 0.7740 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005883055 -457.676498920696 1.79353 0.25213 2.04566 0.08465 -0.04822 0.03642 0.02398 -0.05051 -0.02653 2.04615 5.20091 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:-1.0065,-1.4028,1.7415;-.9888,-1.0587,2.6401;-1.3432,-.6536,1.1932;.7397,2.1128,1.4111;-1.0057,.7349,-2.7884;.5999,-1.6013,1.211;-1.8355,.6644,.2093;-1.6308,.343,-.69;1.5365,.2407,-.9923;2.4084,.2862,-1.3968;-1.1137,1.3003,.3891;1.5795,-.4887,-.3229;-.8635,-.0987,-2.3314;.0398,-.0212,-1.966;.4338,2.2712,.5131;.9311,1.6263,-.0302;1.5154,-1.6907,.8502;1.5016,-2.5183,.3598; 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 296.6378449894 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 3.242e-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 0.009 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:-1.0065,-1.4028,1.7415;-.9888,-1.0587,2.6401;-1.3432,-.6536,1.1932;.7397,2.1128,1.4111;-1.0057,.7349,-2.7884;.5999,-1.6013,1.211;-1.8355,.6644,.2093;-1.6308,.343,-.69;1.5365,.2407,-.9923;2.4084,.2862,-1.3968;-1.1137,1.3003,.3891;1.5795,-.4887,-.3229;-.8635,-.0987,-2.3314;.0398,-.0212,-1.966;.4338,2.2712,.5131;.9311,1.6263,-.0302;1.5154,-1.6907,.8502;1.5016,-2.5183,.3598; 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 1336 GEPOL Volume 707.2441 GEPOL Surface-area 583.0347 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71827323 296.63784499 -754.35611822 -1221.55930669 467.20318848 -0.05679837 -912.59214121 454.87386798 2.00625317 29.999978511495 29.999978511495 59.999957022989 -30.069849257131 -2.678746739167 -32.748595996298 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 -530.3033 -530.0667 -530.0381 -530.0325 -530.0116 -529.8173 -30.5074 -30.1381 -30.0842 -29.9788 -29.6383 -29.4609 -16.2309 -15.8748 -15.8407 -15.8041 -15.7582 -15.5508 -13.1224 -12.9063 -12.3713 -12.2194 -11.9609 -11.5305 -10.1819 -9.9955 -9.9601 -9.9528 -9.8852 -9.7483 3.0813 4.5021 4.7480 4.9170 5.5013 6.6219 7.9385 8.4050 8.4643 9.2179 9.6345 9.8949 22.4253 22.5298 23.3463 23.4274 24.2091 24.7172 25.1851 25.4243 26.0755 26.2820 26.5757 27.0917 27.7511 27.9319 28.3832 28.5509 29.0934 30.7891 30.9543 31.2275 31.8835 32.0241 32.5847 33.2651 33.7281 33.9757 34.1040 36.9677 37.1516 39.0767 47.1963 47.8676 48.0551 48.1933 48.2885 48.4552 48.5181 48.5625 48.6882 48.7581 48.8158 48.9369 48.9912 49.2297 49.2843 49.5126 49.5601 50.9176 51.4339 51.6117 53.5852 54.1184 54.3521 55.6532 67.9867 68.4810 68.8026 68.9736 69.4467 70.3007 73.7607 73.9877 74.5422 74.8839 75.3277 76.1129 687.5253 688.8447 692.3015 694.7715 695.2087 696.3147 -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 -0.918908 0.458071 0.458685 0.457241 0.456834 0.462924 -0.941562 0.445442 -0.900834 0.469477 0.445051 0.471857 -0.912571 0.458808 -0.912353 0.459432 -0.917133 0.459539 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 8.9189 0.5419 0.5413 0.5428 0.5432 0.5371 8.9416 0.5546 8.9008 0.5305 0.5549 0.5281 8.9126 0.5412 8.9124 0.5406 8.9171 0.5405 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 -0.9189 0.4581 0.4587 0.4572 0.4568 0.4629 -0.9416 0.4454 -0.9008 0.4695 0.4451 0.4719 -0.9126 0.4588 -0.9124 0.4594 -0.9171 0.4595 1.6217 0.7742 0.8190 0.7755 0.7757 0.8132 1.5993 0.8266 1.6865 0.7649 0.8288 0.8028 1.6231 0.8125 1.6251 0.8123 1.6275 0.7727 1.6217 0.7742 0.8190 0.7755 0.7757 0.8132 1.5993 0.8266 1.6865 0.7649 0.8288 0.8028 1.6231 0.8125 1.6251 0.8123 1.6275 0.7727 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7754 0.6461 0.1680 0.1724 0.7769 0.7772 0.6457 0.6921 0.6861 0.1370 0.7626 0.6229 0.1284 0.1327 0.1429 0.1764 0.6821 0.6772 0.7740 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005883241 -457.676518758514 1.79579 0.25093 2.04672 0.07806 -0.04862 0.02943 0.02415 -0.05213 -0.02798 2.04712 5.20336 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:-1.0065,-1.4028,1.7415;-.9888,-1.0587,2.6401;-1.3432,-.6536,1.1932;.7397,2.1128,1.4111;-1.0057,.7349,-2.7884;.5999,-1.6013,1.211;-1.8355,.6644,.2093;-1.6308,.343,-.69;1.5365,.2407,-.9923;2.4084,.2862,-1.3968;-1.1137,1.3003,.3891;1.5795,-.4887,-.3229;-.8635,-.0987,-2.3314;.0398,-.0212,-1.966;.4338,2.2712,.5131;.9311,1.6263,-.0302;1.5154,-1.6907,.8502;1.5016,-2.5183,.3598; 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 296.6378449894 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 3.242e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.0065,-1.4028,1.7415;-.9888,-1.0587,2.6401;-1.3432,-.6536,1.1932;.7397,2.1128,1.4111;-1.0057,.7349,-2.7884;.5999,-1.6013,1.211;-1.8355,.6644,.2093;-1.6308,.343,-.69;1.5365,.2407,-.9923;2.4084,.2862,-1.3968;-1.1137,1.3003,.3891;1.5795,-.4887,-.3229;-.8635,-.0987,-2.3314;.0398,-.0212,-1.966;.4338,2.2712,.5131;.9311,1.6263,-.0302;1.5154,-1.6907,.8502;1.5016,-2.5183,.3598; 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 1336 GEPOL Volume 707.2441 GEPOL Surface-area 583.0347 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71825145 296.63784499 -754.35609644 -1221.55819578 467.20209934 -0.05679855 -912.59064653 454.87239508 2.00625638 29.999978510899 29.999978510899 59.999957021797 -30.069808951790 -2.678745400146 -32.748554351936 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 -530.3062 -530.0619 -530.0366 -530.0271 -530.0078 -529.8191 -30.5071 -30.1364 -30.0838 -29.9770 -29.6370 -29.4607 -16.2313 -15.8733 -15.8400 -15.8027 -15.7568 -15.5515 -13.1218 -12.9059 -12.3704 -12.2193 -11.9595 -11.5297 -10.1825 -9.9942 -9.9583 -9.9520 -9.8838 -9.7485 3.0816 4.5030 4.7484 4.9177 5.5019 6.6226 7.9388 8.4055 8.4648 9.2179 9.6348 9.8955 22.4255 22.5299 23.3467 23.4280 24.2097 24.7177 25.1855 25.4251 26.0762 26.2826 26.5764 27.0926 27.7518 27.9322 28.3836 28.5518 29.0938 30.7888 30.9548 31.2282 31.8845 32.0251 32.5853 33.2660 33.7293 33.9762 34.1044 36.9681 37.1523 39.0768 47.1968 47.8682 48.0559 48.1945 48.2888 48.4560 48.5185 48.5624 48.6894 48.7590 48.8166 48.9371 48.9919 49.2305 49.2849 49.5134 49.5609 50.9184 51.4342 51.6123 53.5857 54.1190 54.3522 55.6538 67.9877 68.4818 68.8041 68.9742 69.4471 70.3005 73.7617 73.9883 74.5427 74.8840 75.3284 76.1134 687.5263 688.8471 692.3046 694.7732 695.2095 696.3154 -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 -0.918886 0.458061 0.458681 0.457240 0.456824 0.462893 -0.941582 0.445454 -0.900900 0.469492 0.445037 0.471864 -0.912498 0.458782 -0.912333 0.459422 -0.917072 0.459521 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 8.9189 0.5419 0.5413 0.5428 0.5432 0.5371 8.9416 0.5545 8.9009 0.5305 0.5550 0.5281 8.9125 0.5412 8.9123 0.5406 8.9171 0.5405 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 -0.9189 0.4581 0.4587 0.4572 0.4568 0.4629 -0.9416 0.4455 -0.9009 0.4695 0.4450 0.4719 -0.9125 0.4588 -0.9123 0.4594 -0.9171 0.4595 1.6217 0.7742 0.8190 0.7755 0.7757 0.8132 1.5993 0.8266 1.6865 0.7649 0.8288 0.8028 1.6232 0.8125 1.6252 0.8123 1.6276 0.7728 1.6217 0.7742 0.8190 0.7755 0.7757 0.8132 1.5993 0.8266 1.6865 0.7649 0.8288 0.8028 1.6232 0.8125 1.6252 0.8123 1.6276 0.7728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7754 0.6461 0.1680 0.1724 0.7769 0.7772 0.6457 0.6921 0.6861 0.1371 0.7625 0.6229 0.1283 0.1327 0.1429 0.1765 0.6821 0.6773 0.7740 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005883241 -457.676496983437 1.79579 0.25078 2.04657 0.07806 -0.04856 0.02950 0.02415 -0.05205 -0.02790 2.04697 5.20299