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:-.0032,1.91,-.8995;.9716,1.93,-.943;-.1799,1.6232,.0152;2.6284,.7103,-.2822;-2.3919,-.8035,1.6681;-2.3824,-1.1736,.753;-2.3149,-1.753,-.8511;-2.9651,-1.2244,-1.324;-2.1659,-1.5465,2.2379;-1.4438,-1.4229,-1.1726;2.8166,1.4509,-.894;2.8478,1.0366,-1.7616;.0772,-.7823,-1.6883;.7073,-1.0729,-1.0157;-.0201,.1767,-1.5114;-.2195,.7391,1.6521;-.1932,1.2466,2.471;-1.036,.1815,1.6973;1.9719,-.6101,.7355;1.2152,-.1633,1.1738;2.4902,-1.0165,1.4389; 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 385.0551553055 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 3.163e-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:-.0032,1.91,-.8995;.9716,1.93,-.943;-.1799,1.6232,.0152;2.6284,.7103,-.2822;-2.3919,-.8035,1.6681;-2.3824,-1.1736,.753;-2.3149,-1.753,-.8511;-2.9651,-1.2244,-1.324;-2.1659,-1.5465,2.2379;-1.4438,-1.4229,-1.1726;2.8166,1.4509,-.894;2.8478,1.0366,-1.7616;.0772,-.7823,-1.6883;.7073,-1.0729,-1.0157;-.0201,.1767,-1.5114;-.2195,.7391,1.6521;-.1932,1.2466,2.471;-1.036,.1815,1.6973;1.9719,-.6101,.7355;1.2152,-.1633,1.1738;2.4902,-1.0165,1.4389; 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 1525 GEPOL Volume 825.6445 GEPOL Surface-area 672.9675 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00647870 385.05515531 -919.06163400 -1502.93698602 583.87535202 -0.06178881 -1064.65981349 530.65333479 2.00631890 35.000018728418 35.000018728418 70.000037456836 -35.075982207343 -3.124841691606 -38.200823898949 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 -530.2670 -530.1848 -530.0890 -530.0724 -530.0468 -529.9836 -529.8196 -30.5055 -30.2262 -30.1798 -29.9286 -29.8635 -29.6178 -29.4955 -16.2165 -16.0978 -15.8681 -15.8464 -15.7157 -15.7010 -15.5654 -13.1940 -13.0099 -12.5156 -12.3339 -12.0252 -11.8701 -11.4410 -10.1846 -10.1019 -10.0242 -9.9727 -9.9282 -9.9067 -9.7268 2.9021 4.1574 4.5760 5.0194 5.2880 5.9876 6.5304 7.8850 8.0220 8.6046 8.7721 9.1800 9.5731 10.0337 22.5234 22.6103 22.9455 23.6832 23.7983 24.1836 24.6916 25.0311 25.3726 25.7712 26.1683 26.4032 26.7521 26.7796 27.8594 27.8985 28.3523 28.7451 28.7954 29.4371 30.2847 31.1997 31.4536 31.8789 32.0638 32.1950 32.7399 33.3964 33.4490 34.1433 34.5855 36.8227 37.1695 38.4196 38.6613 46.8472 47.3746 48.1338 48.2020 48.2270 48.3977 48.5392 48.5554 48.5813 48.6708 48.7018 48.7714 48.8994 48.9521 49.0258 49.1054 49.3920 49.5275 49.6864 50.3892 50.6970 51.2172 51.9912 53.5709 53.9268 54.2153 55.1346 55.5902 67.3989 68.2270 68.5734 68.7943 68.9773 69.4757 70.3587 73.5113 73.9531 74.1775 74.4612 74.9301 75.2934 76.2287 687.0503 688.4550 691.8597 692.9386 694.9575 695.3412 696.2352 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 -0.938015 0.440924 0.450925 0.454933 -0.916721 0.462763 -0.916476 0.459014 0.459777 0.462076 -0.915921 0.454569 -0.917609 0.449750 0.446638 -0.902358 0.468355 0.472200 -0.908172 0.467836 0.465515 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 8.9380 0.5591 0.5491 0.5451 8.9167 0.5372 8.9165 0.5410 0.5402 0.5379 8.9159 0.5454 8.9176 0.5503 0.5534 8.9024 0.5316 0.5278 8.9082 0.5322 0.5345 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 -0.9380 0.4409 0.4509 0.4549 -0.9167 0.4628 -0.9165 0.4590 0.4598 0.4621 -0.9159 0.4546 -0.9176 0.4497 0.4466 -0.9024 0.4684 0.4722 -0.9082 0.4678 0.4655 1.5996 0.8297 0.8182 0.8188 1.6281 0.8131 1.6268 0.7731 0.7727 0.8136 1.6154 0.7785 1.6240 0.8044 0.8302 1.6810 0.7656 0.8034 1.6526 0.8023 0.7691 1.5996 0.8297 0.8182 0.8188 1.6281 0.8131 1.6268 0.7731 0.7727 0.8136 1.6154 0.7785 1.6240 0.8044 0.8302 1.6810 0.7656 0.8034 1.6526 0.8023 0.7691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7027 0.7005 0.1533 0.1288 0.1170 0.6795 0.1372 0.6458 0.7736 0.1777 0.1677 0.7745 0.6532 0.1603 0.7782 0.7440 0.6761 0.7636 0.6234 0.1381 0.6589 0.7666 0 1 0 2 0 14 1 10 2 15 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007323426 -533.956443327590 0.50079 -0.04683 0.45395 -0.84684 -0.15246 -0.99930 1.94032 0.26110 2.20142 2.45986 6.25248 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:-.0023,1.9039,-.9001;.9715,1.9288,-.9425;-.1765,1.6308,.0194;2.6304,.7104,-.282;-2.3901,-.8035,1.6698;-2.3871,-1.1701,.7528;-2.3126,-1.7527,-.8498;-2.9654,-1.2282,-1.3238;-2.1693,-1.5509,2.2343;-1.4442,-1.4195,-1.1747;2.8148,1.4505,-.8956;2.8499,1.0325,-1.7613;.0727,-.7822,-1.6939;.7033,-1.0736,-1.0237;-.0195,.1763,-1.5152;-.2195,.7416,1.6524;-.1925,1.2467,2.4708;-1.0309,.1753,1.7024;1.9706,-.6085,.739;1.2146,-.165,1.1792;2.4925,-1.0065,1.442; 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 385.1173870433 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 3.170e-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:-.0023,1.9039,-.9001;.9715,1.9288,-.9425;-.1765,1.6308,.0194;2.6304,.7104,-.282;-2.3901,-.8035,1.6698;-2.3871,-1.1701,.7528;-2.3126,-1.7527,-.8498;-2.9654,-1.2282,-1.3238;-2.1693,-1.5509,2.2343;-1.4442,-1.4195,-1.1747;2.8148,1.4505,-.8956;2.8499,1.0325,-1.7613;.0727,-.7822,-1.6939;.7033,-1.0736,-1.0237;-.0195,.1763,-1.5152;-.2195,.7416,1.6524;-.1925,1.2467,2.4708;-1.0309,.1753,1.7024;1.9706,-.6085,.739;1.2146,-.165,1.1792;2.4925,-1.0065,1.442; 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 1527 GEPOL Volume 825.3187 GEPOL Surface-area 672.6827 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00643104 385.11738704 -919.12381808 -1503.07729568 583.95347760 -0.06152780 -1064.67801323 530.67158220 2.00628420 35.000021192617 35.000021192617 70.000042385234 -35.078320708585 -3.125042734143 -38.203363442728 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 -530.2635 -530.1710 -530.0865 -530.0720 -530.0429 -529.9849 -529.8178 -30.5120 -30.2341 -30.1886 -29.9363 -29.8713 -29.6226 -29.5020 -16.2179 -16.0958 -15.8706 -15.8438 -15.7153 -15.7025 -15.5665 -13.1977 -13.0195 -12.5217 -12.3393 -12.0354 -11.8726 -11.4434 -10.1812 -10.1014 -10.0242 -9.9786 -9.9291 -9.9095 -9.7229 2.9107 4.1623 4.5830 5.0299 5.2980 5.9913 6.5345 7.8948 8.0292 8.6010 8.7882 9.1802 9.5924 10.0297 22.5099 22.5882 22.9436 23.6809 23.7837 24.1803 24.6989 25.0285 25.3731 25.7746 26.1634 26.4137 26.7605 26.7928 27.8784 27.9250 28.3772 28.7545 28.7943 29.4495 30.2863 31.1801 31.4703 31.8783 32.0899 32.2107 32.7400 33.3968 33.4361 34.1442 34.5984 36.8219 37.1921 38.3852 38.6174 46.8652 47.3822 48.1358 48.1882 48.2212 48.3913 48.5358 48.5465 48.5732 48.6672 48.6980 48.7682 48.8997 48.9525 49.0241 49.1060 49.3927 49.5121 49.6595 50.3710 50.7157 51.1989 51.9848 53.5699 53.9077 54.2027 55.1148 55.5803 67.4311 68.2028 68.6217 68.8491 68.9982 69.5066 70.4162 73.5273 73.9601 74.2105 74.4377 74.9259 75.3594 76.2468 687.0622 688.4650 691.8512 692.9307 694.9955 695.3397 696.2434 -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 -0.937950 0.441184 0.451019 0.454871 -0.916647 0.462789 -0.916739 0.458913 0.459808 0.462172 -0.915720 0.454589 -0.917540 0.449745 0.447099 -0.902367 0.468121 0.472216 -0.908289 0.467586 0.465141 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 8.9380 0.5588 0.5490 0.5451 8.9166 0.5372 8.9167 0.5411 0.5402 0.5378 8.9157 0.5454 8.9175 0.5503 0.5529 8.9024 0.5319 0.5278 8.9083 0.5324 0.5349 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 -0.9380 0.4412 0.4510 0.4549 -0.9166 0.4628 -0.9167 0.4589 0.4598 0.4622 -0.9157 0.4546 -0.9175 0.4497 0.4471 -0.9024 0.4681 0.4722 -0.9083 0.4676 0.4651 1.6000 0.8294 0.8181 0.8188 1.6284 0.8131 1.6265 0.7732 0.7726 0.8136 1.6157 0.7784 1.6243 0.8039 0.8298 1.6810 0.7657 0.8033 1.6517 0.8026 0.7693 1.6000 0.8294 0.8181 0.8188 1.6284 0.8131 1.6265 0.7732 0.7726 0.8136 1.6157 0.7784 1.6243 0.8039 0.8298 1.6810 0.7657 0.8033 1.6517 0.8026 0.7693 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7024 0.7006 0.1538 0.1288 0.1170 0.6798 0.1370 0.6458 0.7736 0.1778 0.1677 0.7746 0.6527 0.1607 0.7783 0.7450 0.6754 0.7638 0.6233 0.1381 0.6594 0.7670 0 1 0 2 0 14 1 10 2 15 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007319040 -533.956449375357 0.50730 -0.04754 0.45977 -0.84165 -0.14970 -0.99135 1.94307 0.25758 2.20065 2.45704 6.24530 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:-.0023,1.9039,-.9001;.9715,1.9288,-.9425;-.1765,1.6308,.0194;2.6304,.7104,-.282;-2.3901,-.8035,1.6698;-2.3871,-1.1701,.7528;-2.3126,-1.7527,-.8498;-2.9654,-1.2282,-1.3238;-2.1693,-1.5509,2.2343;-1.4442,-1.4195,-1.1747;2.8148,1.4505,-.8956;2.8499,1.0325,-1.7613;.0727,-.7822,-1.6939;.7033,-1.0736,-1.0237;-.0195,.1763,-1.5152;-.2195,.7416,1.6524;-.1925,1.2467,2.4708;-1.0309,.1753,1.7024;1.9706,-.6085,.739;1.2146,-.165,1.1792;2.4925,-1.0065,1.442; 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 385.1173870433 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 3.170e-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:-.0023,1.9039,-.9001;.9715,1.9288,-.9425;-.1765,1.6308,.0194;2.6304,.7104,-.282;-2.3901,-.8035,1.6698;-2.3871,-1.1701,.7528;-2.3126,-1.7527,-.8498;-2.9654,-1.2282,-1.3238;-2.1693,-1.5509,2.2343;-1.4442,-1.4195,-1.1747;2.8148,1.4505,-.8956;2.8499,1.0325,-1.7613;.0727,-.7822,-1.6939;.7033,-1.0736,-1.0237;-.0195,.1763,-1.5152;-.2195,.7416,1.6524;-.1925,1.2467,2.4708;-1.0309,.1753,1.7024;1.9706,-.6085,.739;1.2146,-.165,1.1792;2.4925,-1.0065,1.442; 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 1527 GEPOL Volume 825.3187 GEPOL Surface-area 672.6827 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00638234 385.11738704 -919.12376938 -1503.07457918 583.95080980 -0.06152801 -1064.67487020 530.66848786 2.00628998 35.000021191376 35.000021191376 70.000042382753 -35.078231671985 -3.125039311474 -38.203270983459 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 -530.2612 -530.1632 -530.0813 -530.0684 -530.0428 -529.9837 -529.8127 -30.5103 -30.2322 -30.1870 -29.9341 -29.8693 -29.6213 -29.5000 -16.2150 -16.0945 -15.8697 -15.8432 -15.7142 -15.7010 -15.5651 -13.1965 -13.0186 -12.5205 -12.3383 -12.0343 -11.8718 -11.4421 -10.1796 -10.0986 -10.0230 -9.9766 -9.9285 -9.9083 -9.7218 2.9116 4.1630 4.5839 5.0312 5.2989 5.9923 6.5356 7.8958 8.0298 8.6017 8.7894 9.1818 9.5931 10.0303 22.5105 22.5887 22.9442 23.6813 23.7854 24.1809 24.6998 25.0292 25.3741 25.7757 26.1642 26.4149 26.7615 26.7942 27.8793 27.9262 28.3782 28.7556 28.7956 29.4507 30.2874 31.1815 31.4717 31.8794 32.0910 32.2121 32.7417 33.3975 33.4374 34.1453 34.6000 36.8231 37.1933 38.3868 38.6188 46.8666 47.3834 48.1369 48.1895 48.2218 48.3923 48.5367 48.5488 48.5744 48.6682 48.6987 48.7694 48.9004 48.9545 49.0252 49.1067 49.3933 49.5130 49.6604 50.3725 50.7172 51.2000 51.9860 53.5710 53.9091 54.2035 55.1157 55.5814 67.4323 68.2035 68.6223 68.8506 68.9989 69.5086 70.4180 73.5290 73.9614 74.2120 74.4386 74.9268 75.3598 76.2474 687.0659 688.4674 691.8544 692.9349 694.9981 695.3425 696.2468 -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 -0.937861 0.441177 0.450970 0.454844 -0.916596 0.462767 -0.916753 0.458904 0.459801 0.462167 -0.915714 0.454575 -0.917449 0.449703 0.447082 -0.902347 0.468135 0.472158 -0.908188 0.467543 0.465082 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 8.9379 0.5588 0.5490 0.5452 8.9166 0.5372 8.9168 0.5411 0.5402 0.5378 8.9157 0.5454 8.9174 0.5503 0.5529 8.9023 0.5319 0.5278 8.9082 0.5325 0.5349 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 -0.9379 0.4412 0.4510 0.4548 -0.9166 0.4628 -0.9168 0.4589 0.4598 0.4622 -0.9157 0.4546 -0.9174 0.4497 0.4471 -0.9023 0.4681 0.4722 -0.9082 0.4675 0.4651 1.6002 0.8294 0.8181 0.8188 1.6285 0.8131 1.6265 0.7732 0.7726 0.8136 1.6157 0.7785 1.6244 0.8039 0.8299 1.6811 0.7657 0.8034 1.6519 0.8027 0.7693 1.6002 0.8294 0.8181 0.8188 1.6285 0.8131 1.6265 0.7732 0.7726 0.8136 1.6157 0.7785 1.6244 0.8039 0.8299 1.6811 0.7657 0.8034 1.6519 0.8027 0.7693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7025 0.7007 0.1539 0.1288 0.1170 0.6798 0.1371 0.6459 0.7736 0.1778 0.1677 0.7747 0.6527 0.1608 0.7783 0.7451 0.6754 0.7638 0.6233 0.1381 0.6594 0.7671 0 1 0 2 0 14 1 10 2 15 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007319040 -533.956400675909 0.50730 -0.04748 0.45982 -0.84165 -0.14954 -0.99119 1.94307 0.25765 2.20073 2.45705 6.24533