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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5064,.9471,-1.7659;.8871,1.0527,-.867;-.2914,1.4856,-1.7426;2.2955,1.3615,.9927;.2638,-.854,1.9044;-.6246,-.6705,1.5453;-2.1263,-.1629,.5599;-1.6886,.5028,.0187;.6104,-1.5637,1.3192;-2.2317,-.9102,-.0377;1.354,1.3061,.8034;1.0169,.4989,1.272;1.1408,-2.7396,.1274;.6556,-2.3787,-.6503;.6558,-3.5357,.3653;-.2438,-1.655,-1.9356;.0102,-.7046,-1.8919;.1293,-1.9722,-2.7635;-.6281,3.3129,.5616;.0891,2.6764,.713;-1.4283,2.7976,.6905; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.6068267436 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 3.215e-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 0.012 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5064,.9471,-1.7659;.8871,1.0527,-.867;-.2914,1.4856,-1.7426;2.2955,1.3615,.9927;.2638,-.854,1.9044;-.6246,-.6705,1.5453;-2.1263,-.1629,.5599;-1.6886,.5028,.0187;.6104,-1.5637,1.3192;-2.2317,-.9102,-.0377;1.354,1.3061,.8034;1.0169,.4989,1.272;1.1408,-2.7396,.1274;.6556,-2.3787,-.6503;.6558,-3.5357,.3653;-.2438,-1.655,-1.9356;.0102,-.7046,-1.8919;.1293,-1.9722,-2.7635;-.6281,3.3129,.5616;.0891,2.6764,.713;-1.4283,2.7976,.6905; 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 1564 GEPOL Volume 835.3509 GEPOL Surface-area 707.5987 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99747028 382.60682674 -916.60429702 -1497.40979373 580.80549672 -0.07541090 -1064.69098426 530.69351398 2.00622573 34.999961205155 34.999961205155 69.999922410310 -35.082249006597 -3.121025375571 -38.203274382168 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4467 -530.2278 -530.1357 -530.0572 -529.9892 -529.8154 -529.6835 -30.5154 -30.3585 -30.1681 -30.0541 -29.7029 -29.6303 -29.4577 -16.1630 -16.0451 -15.9169 -15.8437 -15.7662 -15.6268 -15.5579 -13.2029 -12.9281 -12.5230 -12.2820 -12.1532 -11.7690 -11.4563 -10.2310 -10.1552 -10.0420 -9.9813 -9.8599 -9.7819 -9.7175 2.3389 3.9981 4.4815 4.9994 5.2220 5.7508 6.7014 7.4739 8.0646 8.2899 8.9958 9.1664 9.7338 9.9644 22.1984 22.6556 23.1591 23.4222 23.8764 24.0705 24.4105 25.0052 25.3557 25.8371 25.9076 26.4345 26.6288 26.9567 27.3111 27.4381 28.1679 28.4092 28.8147 29.3027 30.1609 30.4609 31.0136 31.4224 31.7845 32.3798 33.0685 33.4308 33.9139 34.3687 34.8170 35.3306 36.0680 37.4062 39.1759 47.0285 47.4452 47.7401 48.1244 48.2186 48.3935 48.5028 48.5247 48.6320 48.6816 48.7097 48.7565 48.8330 48.9140 49.0254 49.0651 49.2139 49.3303 49.4427 49.7491 50.1132 51.2256 51.7408 53.1999 53.9174 54.4438 54.8338 55.5808 65.1948 68.0051 68.1487 68.9809 69.5502 69.7790 70.3764 72.9232 73.8243 74.5053 74.8784 75.3152 75.6140 75.7816 687.7780 688.3089 689.7756 692.0257 695.0424 695.4516 696.4671 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912929 0.464463 0.458152 0.468413 -0.945081 0.447754 -0.877372 0.462738 0.451363 0.465273 -0.906027 0.467671 -0.917601 0.458438 0.456780 -0.916908 0.462866 0.459525 -0.944419 0.448349 0.448549 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9129 0.5355 0.5418 0.5316 8.9451 0.5522 8.8774 0.5373 0.5486 0.5347 8.9060 0.5323 8.9176 0.5416 0.5432 8.9169 0.5371 0.5405 8.9444 0.5517 0.5515 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9129 0.4645 0.4582 0.4684 -0.9451 0.4478 -0.8774 0.4627 0.4514 0.4653 -0.9060 0.4677 -0.9176 0.4584 0.4568 -0.9169 0.4629 0.4595 -0.9444 0.4483 0.4485 1.6346 0.8102 0.7792 0.7661 1.5995 0.8212 1.6631 0.7814 0.8251 0.7727 1.6748 0.8089 1.6214 0.8173 0.7754 1.6278 0.8122 0.7731 1.5332 0.8221 0.7857 1.6346 0.8102 0.7792 0.7661 1.5995 0.8212 1.6631 0.7814 0.8251 0.7727 1.6748 0.8089 1.6214 0.8173 0.7754 1.6278 0.8122 0.7731 1.5332 0.8221 0.7857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6621 0.7676 0.1569 0.1447 0.7629 0.6966 0.6669 0.1876 0.1261 0.7523 0.7636 0.1581 0.6185 0.1082 0.6558 0.7768 0.1599 0.6532 0.7735 0.7123 0.7852 0 1 0 2 0 16 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 8 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007315751 -533.954022852539 -0.37284 -0.04663 -0.41948 -1.38976 -0.13761 -1.52737 -1.28742 -0.12778 -1.41519 2.12405 5.39891 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5053,.9468,-1.7665;.8885,1.0527,-.8686;-.2926,1.4849,-1.7411;2.2959,1.3588,.992;.2634,-.8541,1.9046;-.6248,-.6704,1.5451;-2.1278,-.1662,.5596;-1.6934,.507,.0248;.6116,-1.5614,1.3175;-2.2245,-.9101,-.0437;1.3544,1.3052,.8022;1.0141,.5018,1.2753;1.1405,-2.7393,.1273;.653,-2.3801,-.6496;.6582,-3.5368,.3661;-.2441,-1.6557,-1.9361;.0088,-.7051,-1.8913;.1307,-1.9719,-2.7636;-.6265,3.3135,.562;.0892,2.6751,.7129;-1.428,2.7998,.69; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.5841394388 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 3.219e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5053,.9468,-1.7665;.8885,1.0527,-.8686;-.2926,1.4849,-1.7411;2.2959,1.3588,.992;.2634,-.8541,1.9046;-.6248,-.6704,1.5451;-2.1278,-.1662,.5596;-1.6934,.507,.0248;.6116,-1.5614,1.3175;-2.2245,-.9101,-.0437;1.3544,1.3052,.8022;1.0141,.5018,1.2753;1.1405,-2.7393,.1273;.653,-2.3801,-.6496;.6582,-3.5368,.3661;-.2441,-1.6557,-1.9361;.0088,-.7051,-1.8913;.1307,-1.9719,-2.7636;-.6265,3.3135,.562;.0892,2.6751,.7129;-1.428,2.7998,.69; 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 1565 GEPOL Volume 835.4126 GEPOL Surface-area 707.5862 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99744667 382.58413944 -916.58158611 -1497.36054903 580.77896292 -0.07544942 -1064.69044177 530.69299510 2.00622667 34.999961693132 34.999961693132 69.999923386265 -35.082191258648 -3.121015913440 -38.203207172088 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4487 -530.2282 -530.1312 -530.0611 -529.9873 -529.8162 -529.6835 -30.5152 -30.3584 -30.1683 -30.0531 -29.7028 -29.6301 -29.4576 -16.1617 -16.0456 -15.9167 -15.8446 -15.7663 -15.6272 -15.5578 -13.2032 -12.9285 -12.5233 -12.2806 -12.1523 -11.7700 -11.4561 -10.2315 -10.1563 -10.0403 -9.9831 -9.8594 -9.7799 -9.7177 2.3360 3.9929 4.4799 5.0042 5.2209 5.7524 6.7030 7.4769 8.0712 8.2924 8.9964 9.1665 9.7325 9.9646 22.2039 22.6610 23.1516 23.4198 23.8777 24.0707 24.4114 25.0102 25.3590 25.8376 25.9082 26.4325 26.6299 26.9555 27.3157 27.4341 28.1622 28.4052 28.8070 29.3031 30.1542 30.4646 31.0137 31.4250 31.7877 32.3795 33.0692 33.4380 33.9147 34.3689 34.8248 35.3426 36.0670 37.3917 39.1777 47.0346 47.4462 47.7341 48.1229 48.2196 48.3948 48.5015 48.5228 48.6317 48.6836 48.7117 48.7576 48.8313 48.9161 49.0227 49.0669 49.2137 49.3270 49.4402 49.7470 50.1135 51.2252 51.7470 53.2002 53.9212 54.4440 54.8276 55.5842 65.1946 68.0076 68.1483 68.9802 69.5454 69.7682 70.3830 72.9143 73.8235 74.5033 74.8814 75.3025 75.6116 75.7928 687.7789 688.3092 689.7710 692.0379 695.0371 695.4513 696.4657 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912965 0.464418 0.458130 0.468442 -0.945122 0.447748 -0.877419 0.462736 0.451343 0.465300 -0.905982 0.467637 -0.917611 0.458497 0.456750 -0.916840 0.462843 0.459567 -0.944421 0.448368 0.448581 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9130 0.5356 0.5419 0.5316 8.9451 0.5523 8.8774 0.5373 0.5487 0.5347 8.9060 0.5324 8.9176 0.5415 0.5433 8.9168 0.5372 0.5404 8.9444 0.5516 0.5514 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9130 0.4644 0.4581 0.4684 -0.9451 0.4477 -0.8774 0.4627 0.4513 0.4653 -0.9060 0.4676 -0.9176 0.4585 0.4567 -0.9168 0.4628 0.4596 -0.9444 0.4484 0.4486 1.6344 0.8103 0.7792 0.7660 1.5995 0.8212 1.6630 0.7814 0.8251 0.7728 1.6749 0.8090 1.6214 0.8172 0.7754 1.6279 0.8123 0.7731 1.5332 0.8221 0.7857 1.6344 0.8103 0.7792 0.7660 1.5995 0.8212 1.6630 0.7814 0.8251 0.7728 1.6749 0.8090 1.6214 0.8172 0.7754 1.6279 0.8123 0.7731 1.5332 0.8221 0.7857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6622 0.7676 0.1570 0.1447 0.7629 0.6966 0.6669 0.1876 0.1261 0.7525 0.7634 0.1581 0.6186 0.1082 0.6558 0.7769 0.1599 0.6532 0.7735 0.7122 0.7852 0 1 0 2 0 16 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 8 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007315584 -533.954000819475 -0.36930 -0.04645 -0.41575 -1.37822 -0.13771 -1.51593 -1.28231 -0.12783 -1.41013 2.11172 5.36757 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5056,.9471,-1.766;.8874,1.0528,-.8676;-.2924,1.4852,-1.7417;2.2956,1.3608,.9918;.2633,-.8536,1.9045;-.6251,-.6699,1.5454;-2.1271,-.1644,.5595;-1.6911,.5051,.0217;.6099,-1.563,1.3189;-2.2276,-.9101,-.0409;1.3538,1.3061,.8035;1.0168,.4985,1.2714;1.1407,-2.7395,.128;.6556,-2.379,-.6498;.6568,-3.5365,.3651;-.2436,-1.6555,-1.9355;.0099,-.705,-1.8919;.1296,-1.9725,-2.7635;-.6273,3.3133,.5619;.0892,2.676,.7133;-1.4281,2.7989,.6908; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.5974759092 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 3.214e-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 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5056,.9471,-1.766;.8874,1.0528,-.8676;-.2924,1.4852,-1.7417;2.2956,1.3608,.9918;.2633,-.8536,1.9045;-.6251,-.6699,1.5454;-2.1271,-.1644,.5595;-1.6911,.5051,.0217;.6099,-1.563,1.3189;-2.2276,-.9101,-.0409;1.3538,1.3061,.8035;1.0168,.4985,1.2714;1.1407,-2.7395,.128;.6556,-2.379,-.6498;.6568,-3.5365,.3651;-.2436,-1.6555,-1.9355;.0099,-.705,-1.8919;.1296,-1.9725,-2.7635;-.6273,3.3133,.5619;.0892,2.676,.7133;-1.4281,2.7989,.6908; 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 1564 GEPOL Volume 835.3810 GEPOL Surface-area 707.5746 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99747649 382.59747591 -916.59495240 -1497.38896192 580.79400952 -0.07543993 -1064.69096769 530.69349120 2.00622579 34.999961726821 34.999961726821 69.999923453642 -35.082227151408 -3.121022958708 -38.203250110115 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4499 -530.2262 -530.1365 -530.0550 -529.9900 -529.8161 -529.6841 -30.5159 -30.3593 -30.1677 -30.0543 -29.7029 -29.6301 -29.4578 -16.1625 -16.0464 -15.9163 -15.8439 -15.7663 -15.6274 -15.5584 -13.2021 -12.9285 -12.5237 -12.2824 -12.1531 -11.7684 -11.4563 -10.2320 -10.1545 -10.0420 -9.9812 -9.8603 -9.7824 -9.7175 2.3378 3.9953 4.4808 5.0017 5.2214 5.7512 6.7022 7.4760 8.0671 8.2923 8.9956 9.1668 9.7321 9.9665 22.1998 22.6583 23.1568 23.4236 23.8768 24.0698 24.4112 25.0064 25.3575 25.8371 25.9078 26.4330 26.6291 26.9562 27.3100 27.4381 28.1667 28.4069 28.8105 29.3037 30.1639 30.4640 31.0130 31.4247 31.7862 32.3780 33.0668 33.4295 33.9142 34.3710 34.8224 35.3343 36.0694 37.4043 39.1787 47.0293 47.4450 47.7422 48.1241 48.2188 48.3936 48.5028 48.5234 48.6320 48.6814 48.7109 48.7571 48.8332 48.9144 49.0254 49.0649 49.2141 49.3314 49.4423 49.7482 50.1137 51.2228 51.7435 53.2001 53.9179 54.4438 54.8298 55.5820 65.1953 68.0056 68.1485 68.9779 69.5491 69.7812 70.3804 72.9194 73.8246 74.5036 74.8757 75.3208 75.6106 75.7792 687.7773 688.3116 689.7728 692.0311 695.0436 695.4481 696.4686 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912939 0.464445 0.458133 0.468409 -0.945091 0.447738 -0.877411 0.462809 0.451376 0.465225 -0.906042 0.467691 -0.917616 0.458455 0.456790 -0.916835 0.462846 0.459529 -0.944458 0.448346 0.448601 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9129 0.5356 0.5419 0.5316 8.9451 0.5523 8.8774 0.5372 0.5486 0.5348 8.9060 0.5323 8.9176 0.5415 0.5432 8.9168 0.5372 0.5405 8.9445 0.5517 0.5514 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9129 0.4644 0.4581 0.4684 -0.9451 0.4477 -0.8774 0.4628 0.4514 0.4652 -0.9060 0.4677 -0.9176 0.4585 0.4568 -0.9168 0.4628 0.4595 -0.9445 0.4483 0.4486 1.6345 0.8102 0.7792 0.7661 1.5995 0.8212 1.6630 0.7813 0.8250 0.7728 1.6748 0.8089 1.6213 0.8173 0.7754 1.6279 0.8123 0.7731 1.5332 0.8221 0.7857 1.6345 0.8102 0.7792 0.7661 1.5995 0.8212 1.6630 0.7813 0.8250 0.7728 1.6748 0.8089 1.6213 0.8173 0.7754 1.6279 0.8123 0.7731 1.5332 0.8221 0.7857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6622 0.7676 0.1570 0.1446 0.7629 0.6966 0.6669 0.1876 0.1261 0.7524 0.7635 0.1581 0.6185 0.1082 0.6558 0.7768 0.1598 0.6532 0.7735 0.7122 0.7852 0 1 0 2 0 16 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 8 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007315835 -533.954028971997 -0.36975 -0.04662 -0.41637 -1.38655 -0.13828 -1.52483 -1.28899 -0.12804 -1.41703 2.12284 5.39582 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.505,.9468,-1.7662;.887,1.0519,-.8678;-.2929,1.4852,-1.7414;2.2957,1.3599,.9919;.263,-.8535,1.9044;-.6256,-.6708,1.5451;-2.1273,-.165,.5593;-1.6923,.5064,.0231;.6105,-1.5626,1.3189;-2.2261,-.9097,-.0428;1.3541,1.3056,.8026;1.0156,.4998,1.2727;1.1411,-2.7391,.1276;.6548,-2.3795,-.6499;.6579,-3.5361,.3661;-.2439,-1.656,-1.936;.0094,-.7054,-1.8917;.1304,-1.9725,-2.7636;-.6267,3.3139,.5632;.0898,2.676,.7129;-1.4276,2.7992,.6904; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.5932264331 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 3.216e-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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.505,.9468,-1.7662;.887,1.0519,-.8678;-.2929,1.4852,-1.7414;2.2957,1.3599,.9919;.263,-.8535,1.9044;-.6256,-.6708,1.5451;-2.1273,-.165,.5593;-1.6923,.5064,.0231;.6105,-1.5626,1.3189;-2.2261,-.9097,-.0428;1.3541,1.3056,.8026;1.0156,.4998,1.2727;1.1411,-2.7391,.1276;.6548,-2.3795,-.6499;.6579,-3.5361,.3661;-.2439,-1.656,-1.936;.0094,-.7054,-1.8917;.1304,-1.9725,-2.7636;-.6267,3.3139,.5632;.0898,2.676,.7129;-1.4276,2.7992,.6904; 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 1563 GEPOL Volume 835.3968 GEPOL Surface-area 707.5720 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99747510 382.59322643 -916.59070153 -1497.37932627 580.78862474 -0.07546436 -1064.69097407 530.69349897 2.00622577 34.999962160791 34.999962160791 69.999924321582 -35.082246041132 -3.121023466894 -38.203269508026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4474 -530.2294 -530.1320 -530.0618 -529.9867 -529.8165 -529.6824 -30.5157 -30.3588 -30.1687 -30.0532 -29.7028 -29.6301 -29.4578 -16.1627 -16.0459 -15.9168 -15.8434 -15.7662 -15.6274 -15.5581 -13.2034 -12.9285 -12.5235 -12.2812 -12.1525 -11.7692 -11.4563 -10.2314 -10.1559 -10.0411 -9.9828 -9.8594 -9.7813 -9.7172 2.3369 3.9937 4.4805 5.0032 5.2210 5.7525 6.7029 7.4772 8.0686 8.2932 8.9980 9.1670 9.7325 9.9645 22.2007 22.6590 23.1545 23.4240 23.8776 24.0708 24.4108 25.0078 25.3589 25.8382 25.9087 26.4334 26.6298 26.9563 27.3118 27.4357 28.1654 28.4045 28.8101 29.3023 30.1608 30.4630 31.0134 31.4237 31.7870 32.3778 33.0674 33.4318 33.9153 34.3704 34.8254 35.3441 36.0677 37.3970 39.1770 47.0323 47.4455 47.7382 48.1244 48.2185 48.3944 48.5016 48.5235 48.6321 48.6828 48.7106 48.7571 48.8328 48.9151 49.0246 49.0650 49.2136 49.3292 49.4415 49.7490 50.1138 51.2253 51.7416 53.2000 53.9179 54.4433 54.8316 55.5852 65.1953 68.0074 68.1491 68.9810 69.5468 69.7759 70.3785 72.9175 73.8278 74.5034 74.8800 75.3123 75.6116 75.7841 687.7793 688.3094 689.7737 692.0382 695.0408 695.4486 696.4663 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912942 0.464430 0.458132 0.468427 -0.945090 0.447757 -0.877399 0.462793 0.451363 0.465235 -0.906040 0.467678 -0.917603 0.458464 0.456768 -0.916851 0.462842 0.459559 -0.944467 0.448349 0.448597 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9129 0.5356 0.5419 0.5316 8.9451 0.5522 8.8774 0.5372 0.5486 0.5348 8.9060 0.5323 8.9176 0.5415 0.5432 8.9169 0.5372 0.5404 8.9445 0.5517 0.5514 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9129 0.4644 0.4581 0.4684 -0.9451 0.4478 -0.8774 0.4628 0.4514 0.4652 -0.9060 0.4677 -0.9176 0.4585 0.4568 -0.9169 0.4628 0.4596 -0.9445 0.4483 0.4486 1.6345 0.8102 0.7792 0.7660 1.5995 0.8212 1.6630 0.7813 0.8251 0.7729 1.6748 0.8089 1.6214 0.8173 0.7754 1.6279 0.8123 0.7731 1.5332 0.8221 0.7857 1.6345 0.8102 0.7792 0.7660 1.5995 0.8212 1.6630 0.7813 0.8251 0.7729 1.6748 0.8089 1.6214 0.8173 0.7754 1.6279 0.8123 0.7731 1.5332 0.8221 0.7857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6621 0.7676 0.1570 0.1446 0.7629 0.6966 0.6669 0.1876 0.1262 0.7524 0.7635 0.1581 0.6185 0.1082 0.6558 0.7768 0.1598 0.6532 0.7735 0.7122 0.7852 0 1 0 2 0 16 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 8 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007315881 -533.954028810085 -0.36952 -0.04669 -0.41621 -1.38469 -0.13817 -1.52285 -1.28668 -0.12795 -1.41462 2.11978 5.38805 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5036,.9464,-1.7659;.8869,1.053,-.8682;-.2947,1.484,-1.7405;2.2959,1.3586,.9909;.2622,-.8536,1.9048;-.6259,-.6694,1.545;-2.1286,-.1669,.5585;-1.6955,.5094,.0267;.6094,-1.5622,1.3187;-2.2209,-.9097,-.047;1.354,1.3052,.8029;1.0156,.499,1.2723;1.1414,-2.7388,.1285;.6561,-2.379,-.6496;.659,-3.5367,.3654;-.2434,-1.6568,-1.9357;.0092,-.7061,-1.8918;.1303,-1.9731,-2.7638;-.625,3.3134,.5593;.0898,2.6752,.7153;-1.4273,2.8025,.6931; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.6009441824 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 3.215e-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 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5036,.9464,-1.7659;.8869,1.053,-.8682;-.2947,1.484,-1.7405;2.2959,1.3586,.9909;.2622,-.8536,1.9048;-.6259,-.6694,1.545;-2.1286,-.1669,.5585;-1.6955,.5094,.0267;.6094,-1.5622,1.3187;-2.2209,-.9097,-.047;1.354,1.3052,.8029;1.0156,.499,1.2723;1.1414,-2.7388,.1285;.6561,-2.379,-.6496;.659,-3.5367,.3654;-.2434,-1.6568,-1.9357;.0092,-.7061,-1.8918;.1303,-1.9731,-2.7638;-.625,3.3134,.5593;.0898,2.6752,.7153;-1.4273,2.8025,.6931; 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 1564 GEPOL Volume 835.4357 GEPOL Surface-area 707.5694 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99745999 382.60094418 -916.59840418 -1497.39603906 580.79763488 -0.07538020 -1064.69041493 530.69295494 2.00622677 34.999963571053 34.999963571053 69.999927142106 -35.082198751659 -3.121022658283 -38.203221409942 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4476 -530.2257 -530.1348 -530.0571 -529.9907 -529.8150 -529.6850 -30.5150 -30.3580 -30.1681 -30.0540 -29.7030 -29.6304 -29.4576 -16.1613 -16.0456 -15.9164 -15.8442 -15.7666 -15.6270 -15.5589 -13.2017 -12.9284 -12.5232 -12.2820 -12.1526 -11.7692 -11.4564 -10.2308 -10.1545 -10.0414 -9.9820 -9.8607 -9.7818 -9.7175 2.3375 3.9917 4.4802 5.0058 5.2211 5.7484 6.7037 7.4779 8.0733 8.2928 8.9943 9.1669 9.7314 9.9668 22.2023 22.6625 23.1521 23.4250 23.8767 24.0695 24.4118 25.0098 25.3582 25.8381 25.9083 26.4301 26.6290 26.9556 27.3112 27.4393 28.1631 28.4071 28.8042 29.3048 30.1626 30.4759 31.0135 31.4302 31.7882 32.3742 33.0666 33.4320 33.9160 34.3702 34.8312 35.3301 36.0712 37.3987 39.1823 47.0294 47.4465 47.7433 48.1245 48.2184 48.3938 48.5024 48.5232 48.6320 48.6823 48.7119 48.7574 48.8316 48.9155 49.0246 49.0659 49.2149 49.3315 49.4421 49.7459 50.1160 51.2222 51.7445 53.2023 53.9213 54.4418 54.8228 55.5742 65.1942 68.0086 68.1485 68.9771 69.5485 69.7794 70.3854 72.9085 73.8198 74.5047 74.8745 75.3167 75.6091 75.7791 687.7781 688.3156 689.7669 692.0310 695.0429 695.4488 696.4702 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912966 0.464401 0.458097 0.468413 -0.945101 0.447736 -0.877428 0.462763 0.451373 0.465227 -0.906010 0.467659 -0.917617 0.458471 0.456792 -0.916782 0.462830 0.459553 -0.944432 0.448395 0.448627 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9130 0.5356 0.5419 0.5316 8.9451 0.5523 8.8774 0.5372 0.5486 0.5348 8.9060 0.5323 8.9176 0.5415 0.5432 8.9168 0.5372 0.5404 8.9444 0.5516 0.5514 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9130 0.4644 0.4581 0.4684 -0.9451 0.4477 -0.8774 0.4628 0.4514 0.4652 -0.9060 0.4677 -0.9176 0.4585 0.4568 -0.9168 0.4628 0.4596 -0.9444 0.4484 0.4486 1.6344 0.8103 0.7793 0.7661 1.5995 0.8212 1.6630 0.7813 0.8251 0.7730 1.6748 0.8089 1.6213 0.8173 0.7754 1.6281 0.8123 0.7731 1.5333 0.8220 0.7856 1.6344 0.8103 0.7793 0.7661 1.5995 0.8212 1.6630 0.7813 0.8251 0.7730 1.6748 0.8089 1.6213 0.8173 0.7754 1.6281 0.8123 0.7731 1.5333 0.8220 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6622 0.7676 0.1570 0.1446 0.7629 0.6966 0.6669 0.1876 0.1262 0.7525 0.7634 0.1581 0.6185 0.1083 0.6558 0.7768 0.1598 0.6532 0.7735 0.7121 0.7852 0 1 0 2 0 16 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 8 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007316148 -533.954007084188 -0.36652 -0.04661 -0.41312 -1.37556 -0.13797 -1.51354 -1.28035 -0.12739 -1.40774 2.10789 5.35782 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5038,.9466,-1.7659;.8868,1.0527,-.8681;-.2947,1.484,-1.7405;2.2956,1.3589,.9909;.2623,-.8536,1.9048;-.6258,-.6693,1.5452;-2.1282,-.166,.5585;-1.6943,.5083,.0249;.6094,-1.5622,1.3186;-2.2227,-.9097,-.0454;1.3537,1.3054,.803;1.0157,.4987,1.272;1.1414,-2.7389,.1286;.6561,-2.379,-.6494;.6589,-3.5368,.3653;-.2433,-1.6566,-1.9356;.0095,-.7059,-1.8921;.1301,-1.9733,-2.7637;-.6256,3.3148,.5646;.0904,2.6761,.7131;-1.4269,2.8004,.6902; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.5793153596 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 3.214e-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 0.008 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5038,.9466,-1.7659;.8868,1.0527,-.8681;-.2947,1.484,-1.7405;2.2956,1.3589,.9909;.2623,-.8536,1.9048;-.6258,-.6693,1.5452;-2.1282,-.166,.5585;-1.6943,.5083,.0249;.6094,-1.5622,1.3186;-2.2227,-.9097,-.0454;1.3537,1.3054,.803;1.0157,.4987,1.272;1.1414,-2.7389,.1286;.6561,-2.379,-.6494;.6589,-3.5368,.3653;-.2433,-1.6566,-1.9356;.0095,-.7059,-1.8921;.1301,-1.9733,-2.7637;-.6256,3.3148,.5646;.0904,2.6761,.7131;-1.4269,2.8004,.6902; 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 1564 GEPOL Volume 835.4274 GEPOL Surface-area 707.5437 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99747562 382.57931536 -916.57679098 -1497.34802588 580.77123490 -0.07554121 -1064.69087457 530.69339895 2.00622596 34.999962969193 34.999962969193 69.999925938387 -35.082216866669 -3.121018578984 -38.203235445654 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4512 -530.2292 -530.1330 -530.0599 -529.9870 -529.8171 -529.6812 -30.5162 -30.3593 -30.1685 -30.0537 -29.7025 -29.6299 -29.4579 -16.1622 -16.0468 -15.9171 -15.8439 -15.7663 -15.6276 -15.5582 -13.2027 -12.9290 -12.5244 -12.2824 -12.1525 -11.7679 -11.4563 -10.2323 -10.1556 -10.0413 -9.9827 -9.8599 -9.7822 -9.7166 2.3352 3.9915 4.4796 5.0053 5.2205 5.7535 6.7032 7.4778 8.0722 8.2956 8.9988 9.1670 9.7314 9.9669 22.2022 22.6616 23.1534 23.4250 23.8782 24.0705 24.4111 25.0086 25.3603 25.8378 25.9105 26.4311 26.6304 26.9553 27.3107 27.4352 28.1638 28.4017 28.8053 29.3039 30.1639 30.4655 31.0110 31.4280 31.7881 32.3758 33.0643 33.4298 33.9143 34.3702 34.8297 35.3534 36.0698 37.3967 39.1854 47.0337 47.4450 47.7420 48.1241 48.2185 48.3938 48.5019 48.5225 48.6321 48.6820 48.7118 48.7573 48.8330 48.9151 49.0246 49.0658 49.2138 49.3317 49.4425 49.7497 50.1137 51.2191 51.7451 53.2004 53.9195 54.4414 54.8290 55.5894 65.1953 68.0074 68.1494 68.9774 69.5495 69.7781 70.3848 72.9130 73.8274 74.5051 74.8759 75.3183 75.6084 75.7852 687.7785 688.3119 689.7727 692.0458 695.0419 695.4455 696.4689 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912922 0.464412 0.458141 0.468422 -0.945104 0.447739 -0.877444 0.462867 0.451373 0.465171 -0.906049 0.467659 -0.917595 0.458472 0.456786 -0.916813 0.462843 0.459556 -0.944506 0.448352 0.448638 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9129 0.5356 0.5419 0.5316 8.9451 0.5523 8.8774 0.5371 0.5486 0.5348 8.9060 0.5323 8.9176 0.5415 0.5432 8.9168 0.5372 0.5404 8.9445 0.5516 0.5514 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9129 0.4644 0.4581 0.4684 -0.9451 0.4477 -0.8774 0.4629 0.4514 0.4652 -0.9060 0.4677 -0.9176 0.4585 0.4568 -0.9168 0.4628 0.4596 -0.9445 0.4484 0.4486 1.6345 0.8103 0.7792 0.7660 1.5995 0.8212 1.6630 0.7812 0.8251 0.7730 1.6747 0.8089 1.6214 0.8173 0.7754 1.6280 0.8123 0.7731 1.5331 0.8221 0.7856 1.6345 0.8103 0.7792 0.7660 1.5995 0.8212 1.6630 0.7812 0.8251 0.7730 1.6747 0.8089 1.6214 0.8173 0.7754 1.6280 0.8123 0.7731 1.5331 0.8221 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6622 0.7676 0.1570 0.1446 0.7629 0.6966 0.6669 0.1877 0.1262 0.7524 0.7634 0.1581 0.6185 0.1083 0.6558 0.7768 0.1598 0.6532 0.7735 0.7122 0.7851 0 1 0 2 0 16 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 8 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007316036 -533.954030836612 -0.36652 -0.04664 -0.41316 -1.38197 -0.13872 -1.52068 -1.29438 -0.12892 -1.42331 2.12344 5.39735 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5036,.9466,-1.7661;.8857,1.0508,-.8676;-.2945,1.4846,-1.7405;2.2957,1.359,.9913;.2623,-.8532,1.904;-.6265,-.6715,1.5449;-2.1278,-.1659,.5585;-1.6945,.5088,.025;.6101,-1.5627,1.3192;-2.2232,-.909,-.046;1.3539,1.3055,.8026;1.0152,.4998,1.2726;1.1418,-2.7386,.1279;.655,-2.3797,-.6496;.6597,-3.5362,.3665;-.2434,-1.6567,-1.9362;.0092,-.706,-1.8919;.131,-1.973,-2.7639;-.6254,3.3142,.5614;.0906,2.6763,.7134;-1.4267,2.8014,.6934; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.5995515013 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 3.215e-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 0.016 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5036,.9466,-1.7661;.8857,1.0508,-.8676;-.2945,1.4846,-1.7405;2.2957,1.359,.9913;.2623,-.8532,1.904;-.6265,-.6715,1.5449;-2.1278,-.1659,.5585;-1.6945,.5088,.025;.6101,-1.5627,1.3192;-2.2232,-.909,-.046;1.3539,1.3055,.8026;1.0152,.4998,1.2726;1.1418,-2.7386,.1279;.655,-2.3797,-.6496;.6597,-3.5362,.3665;-.2434,-1.6567,-1.9362;.0092,-.706,-1.8919;.131,-1.973,-2.7639;-.6254,3.3142,.5614;.0906,2.6763,.7134;-1.4267,2.8014,.6934; 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 1564 GEPOL Volume 835.4230 GEPOL Surface-area 707.5797 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99748374 382.59955150 -916.59703524 -1497.39358015 580.79654491 -0.07540863 -1064.69116271 530.69367897 2.00622545 34.999963519938 34.999963519938 69.999927039876 -35.082245987070 -3.121027719552 -38.203273706621 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4475 -530.2261 -530.1340 -530.0581 -529.9892 -529.8167 -529.6859 -30.5156 -30.3587 -30.1680 -30.0539 -29.7032 -29.6304 -29.4577 -16.1620 -16.0464 -15.9164 -15.8430 -15.7665 -15.6279 -15.5592 -13.2025 -12.9286 -12.5235 -12.2813 -12.1527 -11.7695 -11.4564 -10.2315 -10.1548 -10.0414 -9.9823 -9.8599 -9.7810 -9.7181 2.3375 3.9924 4.4805 5.0051 5.2209 5.7496 6.7039 7.4785 8.0709 8.2942 8.9969 9.1674 9.7313 9.9657 22.1994 22.6604 23.1530 23.4263 23.8774 24.0705 24.4119 25.0087 25.3599 25.8386 25.9078 26.4328 26.6286 26.9567 27.3097 27.4368 28.1656 28.4048 28.8084 29.3009 30.1636 30.4701 31.0133 31.4243 31.7895 32.3761 33.0665 33.4315 33.9166 34.3710 34.8320 35.3390 36.0682 37.3937 39.1743 47.0304 47.4452 47.7391 48.1248 48.2190 48.3944 48.5016 48.5231 48.6324 48.6831 48.7104 48.7576 48.8324 48.9157 49.0249 49.0636 49.2136 49.3290 49.4407 49.7480 50.1150 51.2276 51.7420 53.2010 53.9180 54.4423 54.8285 55.5793 65.1958 68.0065 68.1486 68.9817 69.5484 69.7767 70.3769 72.9150 73.8267 74.5027 74.8814 75.3150 75.6120 75.7765 687.7787 688.3129 689.7703 692.0334 695.0430 695.4480 696.4668 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912959 0.464412 0.458111 0.468412 -0.945082 0.447763 -0.877415 0.462841 0.451363 0.465166 -0.906043 0.467675 -0.917612 0.458476 0.456781 -0.916801 0.462825 0.459561 -0.944477 0.448359 0.448645 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9130 0.5356 0.5419 0.5316 8.9451 0.5522 8.8774 0.5372 0.5486 0.5348 8.9060 0.5323 8.9176 0.5415 0.5432 8.9168 0.5372 0.5404 8.9445 0.5516 0.5514 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9130 0.4644 0.4581 0.4684 -0.9451 0.4478 -0.8774 0.4628 0.4514 0.4652 -0.9060 0.4677 -0.9176 0.4585 0.4568 -0.9168 0.4628 0.4596 -0.9445 0.4484 0.4486 1.6344 0.8103 0.7793 0.7661 1.5995 0.8212 1.6630 0.7813 0.8251 0.7730 1.6748 0.8089 1.6214 0.8173 0.7754 1.6280 0.8123 0.7731 1.5332 0.8221 0.7856 1.6344 0.8103 0.7793 0.7661 1.5995 0.8212 1.6630 0.7813 0.8251 0.7730 1.6748 0.8089 1.6214 0.8173 0.7754 1.6280 0.8123 0.7731 1.5332 0.8221 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6622 0.7676 0.1570 0.1446 0.7629 0.6965 0.6669 0.1877 0.1262 0.7524 0.7635 0.1581 0.6185 0.1083 0.6558 0.7768 0.1598 0.6532 0.7735 0.7122 0.7851 0 1 0 2 0 16 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 8 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007316037 -533.954034077254 -0.36896 -0.04690 -0.41586 -1.38282 -0.13835 -1.52117 -1.27981 -0.12734 -1.40715 2.11352 5.37214 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 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5036,.9466,-1.7661;.8857,1.0508,-.8676;-.2945,1.4846,-1.7405;2.2957,1.359,.9913;.2623,-.8532,1.904;-.6265,-.6715,1.5449;-2.1278,-.1659,.5585;-1.6945,.5088,.025;.6101,-1.5627,1.3192;-2.2232,-.909,-.046;1.3539,1.3055,.8026;1.0152,.4998,1.2726;1.1418,-2.7386,.1279;.655,-2.3797,-.6496;.6597,-3.5362,.3665;-.2434,-1.6567,-1.9362;.0092,-.706,-1.8919;.131,-1.973,-2.7639;-.6254,3.3142,.5614;.0906,2.6763,.7134;-1.4267,2.8014,.6934; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 382.5995515013 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 3.215e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.5036,.9466,-1.7661;.8857,1.0508,-.8676;-.2945,1.4846,-1.7405;2.2957,1.359,.9913;.2623,-.8532,1.904;-.6265,-.6715,1.5449;-2.1278,-.1659,.5585;-1.6945,.5088,.025;.6101,-1.5627,1.3192;-2.2232,-.909,-.046;1.3539,1.3055,.8026;1.0152,.4998,1.2726;1.1418,-2.7386,.1279;.655,-2.3797,-.6496;.6597,-3.5362,.3665;-.2434,-1.6567,-1.9362;.0092,-.706,-1.8919;.131,-1.973,-2.7639;-.6254,3.3142,.5614;.0906,2.6763,.7134;-1.4267,2.8014,.6934; 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 1564 GEPOL Volume 835.4230 GEPOL Surface-area 707.5797 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -533.99747785 382.59955150 -916.59702935 -1497.39339763 580.79636828 -0.07541411 -1064.69099984 530.69352199 2.00622573 34.999963511873 34.999963511873 69.999927023746 -35.082264012149 -3.121028589276 -38.203292601425 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4491 -530.2278 -530.1332 -530.0593 -529.9885 -529.8152 -529.6817 -30.5158 -30.3591 -30.1683 -30.0536 -29.7025 -29.6300 -29.4574 -16.1624 -16.0467 -15.9165 -15.8431 -15.7664 -15.6276 -15.5583 -13.2025 -12.9286 -12.5239 -12.2810 -12.1525 -11.7691 -11.4561 -10.2320 -10.1553 -10.0412 -9.9825 -9.8597 -9.7807 -9.7168 2.3375 3.9924 4.4804 5.0051 5.2209 5.7499 6.7038 7.4785 8.0709 8.2944 8.9969 9.1674 9.7312 9.9658 22.1994 22.6605 23.1529 23.4264 23.8775 24.0706 24.4119 25.0088 25.3600 25.8386 25.9081 26.4329 26.6295 26.9566 27.3098 27.4370 28.1655 28.4050 28.8082 29.3010 30.1636 30.4705 31.0131 31.4244 31.7896 32.3761 33.0666 33.4314 33.9165 34.3710 34.8320 35.3393 36.0683 37.3937 39.1744 47.0306 47.4450 47.7392 48.1247 48.2189 48.3945 48.5013 48.5228 48.6326 48.6832 48.7107 48.7575 48.8325 48.9156 49.0251 49.0636 49.2144 49.3290 49.4409 49.7480 50.1158 51.2278 51.7420 53.2009 53.9179 54.4426 54.8285 55.5795 65.1955 68.0071 68.1490 68.9818 69.5483 69.7764 70.3771 72.9147 73.8273 74.5028 74.8814 75.3151 75.6120 75.7765 687.7783 688.3129 689.7708 692.0351 695.0426 695.4483 696.4673 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912953 0.464406 0.458102 0.468411 -0.945084 0.447772 -0.877424 0.462841 0.451365 0.465166 -0.906056 0.467703 -0.917604 0.458458 0.456787 -0.916810 0.462825 0.459561 -0.944453 0.448355 0.448633 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9130 0.5356 0.5419 0.5316 8.9451 0.5522 8.8774 0.5372 0.5486 0.5348 8.9061 0.5323 8.9176 0.5415 0.5432 8.9168 0.5372 0.5404 8.9445 0.5516 0.5514 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9130 0.4644 0.4581 0.4684 -0.9451 0.4478 -0.8774 0.4628 0.4514 0.4652 -0.9061 0.4677 -0.9176 0.4585 0.4568 -0.9168 0.4628 0.4596 -0.9445 0.4484 0.4486 1.6344 0.8103 0.7793 0.7661 1.5995 0.8212 1.6630 0.7813 0.8251 0.7730 1.6748 0.8089 1.6214 0.8173 0.7754 1.6280 0.8123 0.7731 1.5332 0.8221 0.7856 1.6344 0.8103 0.7793 0.7661 1.5995 0.8212 1.6630 0.7813 0.8251 0.7730 1.6748 0.8089 1.6214 0.8173 0.7754 1.6280 0.8123 0.7731 1.5332 0.8221 0.7856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6622 0.7676 0.1570 0.1446 0.7629 0.6965 0.6669 0.1876 0.1261 0.7524 0.7635 0.1581 0.6185 0.1083 0.6559 0.7768 0.1598 0.6532 0.7735 0.7122 0.7852 0 1 0 2 0 16 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 8 12 10 11 10 19 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007316037 -533.954028186675 -0.36896 -0.04679 -0.41575 -1.38282 -0.13824 -1.52105 -1.27981 -0.12752 -1.40733 2.11354 5.37218