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:-1.2669,-1.0282,-.5828;-1.5929,-.1028,-.7027;-2.0443,-1.5931,-.6205;-1.2465,2.2425,2.1986;-.3095,-.7421,1.0335;.1994,-1.4202,-1.49;-2.0057,1.5566,-.7426;-1.5018,1.9216,-1.4786;2.6105,-.5992,.1566;2.117,-.9709,-.6081;-1.5155,1.8454,.0613;3.0638,-1.356,.5417;.3157,-.3991,1.696;1.1759,-.4237,1.2256;-.5894,2.1595,1.5016;-.2142,1.2561,1.6208;1.0796,-1.6036,-1.8791;1.1493,-.9959,-2.6225; 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 289.9409396393 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 3.366e-02 Time for diagonalization 0.007 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 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2669,-1.0282,-.5828;-1.5929,-.1028,-.7027;-2.0443,-1.5931,-.6205;-1.2465,2.2425,2.1986;-.3095,-.7421,1.0335;.1994,-1.4202,-1.49;-2.0057,1.5566,-.7426;-1.5018,1.9216,-1.4786;2.6105,-.5992,.1566;2.117,-.9709,-.6081;-1.5155,1.8454,.0613;3.0638,-1.356,.5417;.3157,-.3991,1.696;1.1759,-.4237,1.2256;-.5894,2.1595,1.5016;-.2142,1.2561,1.6208;1.0796,-1.6036,-1.8791;1.1493,-.9959,-2.6225; 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 1333 GEPOL Volume 709.6097 GEPOL Surface-area 585.4883 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71795423 289.94093964 -747.65889387 -1208.31482460 460.65593073 -0.05462996 -912.58526771 454.86731348 2.00626697 29.999980623844 29.999980623844 59.999961247689 -30.069101966775 -2.678450555577 -32.747552522352 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 -530.2815 -530.0930 -530.0824 -530.0155 -529.9914 -529.8091 -30.4868 -30.1934 -30.0786 -29.8376 -29.7559 -29.4296 -16.1626 -15.9654 -15.8497 -15.7738 -15.7563 -15.5397 -13.2604 -12.7164 -12.3875 -12.2259 -11.9622 -11.4761 -10.1787 -10.0209 -9.9830 -9.9455 -9.8920 -9.7429 3.2136 4.3053 4.6827 5.1253 5.3440 6.5539 8.1532 8.1970 8.6912 9.1660 9.5947 9.8348 22.3764 22.9399 23.4911 23.8840 24.1946 24.3515 25.0575 25.6068 25.7461 25.9551 26.6740 26.9268 27.5314 27.7037 28.5687 28.8316 29.2816 29.9818 31.3570 31.5397 31.6412 32.1780 32.9508 33.1752 33.5675 34.0696 34.3153 35.4606 38.4679 38.9517 45.7505 48.0073 48.2113 48.2554 48.3458 48.4846 48.5431 48.5575 48.6876 48.7226 48.8202 48.9257 49.0637 49.2077 49.2430 49.4606 49.5243 50.4949 51.6506 53.0637 53.5995 53.9251 54.4796 55.1973 68.2214 68.6562 68.7763 69.0551 69.6082 69.8288 74.1654 74.2599 74.5150 74.7790 75.1494 75.2075 686.0788 690.6415 692.4527 694.5425 694.8106 696.2677 -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 -0.900833 0.468185 0.468823 0.458054 0.447998 0.464125 -0.913580 0.460001 -0.916423 0.455722 0.458759 0.456822 -0.942903 0.448808 -0.916943 0.456620 -0.912930 0.459696 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 8.9008 0.5318 0.5312 0.5419 0.5520 0.5359 8.9136 0.5400 8.9164 0.5443 0.5412 0.5432 8.9429 0.5512 8.9169 0.5434 8.9129 0.5403 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 -0.9008 0.4682 0.4688 0.4581 0.4480 0.4641 -0.9136 0.4600 -0.9164 0.4557 0.4588 0.4568 -0.9429 0.4488 -0.9169 0.4566 -0.9129 0.4597 1.6807 0.8067 0.7653 0.7741 0.8196 0.8076 1.6300 0.7725 1.6205 0.8195 0.8170 0.7753 1.5975 0.8259 1.6231 0.8204 1.6289 0.7730 1.6807 0.8067 0.7653 0.7741 0.8196 0.8076 1.6300 0.7725 1.6205 0.8195 0.8170 0.7753 1.5975 0.8259 1.6231 0.8204 1.6289 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6326 0.7633 0.1129 0.1343 0.1709 0.7759 0.7054 0.6714 0.7741 0.6544 0.6640 0.7771 0.1498 0.1547 0.1626 0.6787 0.1667 0.6533 0.7745 0 1 0 2 0 4 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005593757 -457.676040556843 -0.83805 -0.13272 -0.97077 -0.42533 -0.03573 -0.46106 -0.94897 -0.17931 -1.12828 1.55820 3.96063 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:-1.2662,-1.0292,-.5813;-1.5896,-.1037,-.7042;-2.0441,-1.5934,-.6247;-1.2431,2.2465,2.1973;-.3081,-.7457,1.0345;.2003,-1.4287,-1.4863;-2.0054,1.5532,-.744;-1.5039,1.9214,-1.4784;2.6103,-.6009,.1606;2.1189,-.9622,-.6104;-1.5182,1.8466,.0605;3.0603,-1.3631,.5375;.3146,-.3968,1.6959;1.176,-.4267,1.2288;-.5884,2.1598,1.4976;-.2131,1.2568,1.6213;1.0813,-1.6002,-1.8789;1.1428,-.9868,-2.6175; 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 290.0296584137 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 3.366e-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 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2662,-1.0292,-.5813;-1.5896,-.1037,-.7042;-2.0441,-1.5934,-.6247;-1.2431,2.2465,2.1973;-.3081,-.7457,1.0345;.2003,-1.4287,-1.4863;-2.0054,1.5532,-.744;-1.5039,1.9214,-1.4784;2.6103,-.6009,.1606;2.1189,-.9622,-.6104;-1.5182,1.8466,.0605;3.0603,-1.3631,.5375;.3146,-.3968,1.6959;1.176,-.4267,1.2288;-.5884,2.1598,1.4976;-.2131,1.2568,1.6213;1.0813,-1.6002,-1.8789;1.1428,-.9868,-2.6175; 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 709.5817 GEPOL Surface-area 585.4387 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71795591 290.02965841 -747.74761432 -1208.49898116 460.75136684 -0.05443810 -912.59040988 454.87245397 2.00625560 29.999977202038 29.999977202038 59.999954404075 -30.069879916452 -2.678551448312 -32.748431364764 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 -530.2756 -530.0869 -530.0794 -530.0147 -529.9889 -529.8076 -30.4874 -30.1957 -30.0771 -29.8399 -29.7574 -29.4303 -16.1629 -15.9648 -15.8477 -15.7733 -15.7565 -15.5412 -13.2679 -12.7205 -12.3920 -12.2256 -11.9610 -11.4694 -10.1743 -10.0219 -9.9851 -9.9420 -9.8886 -9.7436 3.2176 4.3098 4.6843 5.1293 5.3521 6.5566 8.1547 8.2062 8.6882 9.1698 9.6029 9.8365 22.3706 22.9218 23.4886 23.8722 24.1911 24.3360 25.0551 25.6012 25.7455 25.9534 26.6780 26.9289 27.5312 27.7120 28.5880 28.8381 29.3012 29.9849 31.3465 31.5384 31.6320 32.1887 32.9578 33.1688 33.5752 34.0666 34.3306 35.4852 38.4538 38.9552 45.7578 48.0078 48.2115 48.2500 48.3457 48.4801 48.5386 48.5563 48.6912 48.7213 48.8213 48.9239 49.0603 49.2057 49.2468 49.4583 49.5201 50.5002 51.6485 53.0463 53.6082 53.9271 54.4839 55.1961 68.2164 68.6521 68.7763 69.0335 69.6168 69.8213 74.1603 74.2519 74.5554 74.8003 75.1713 75.2771 686.0876 690.6362 692.4429 694.5480 694.8124 696.2750 -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 -0.900976 0.468203 0.468748 0.457980 0.448114 0.464013 -0.913627 0.459946 -0.916316 0.455702 0.458838 0.456842 -0.942930 0.448956 -0.917048 0.456752 -0.912871 0.459675 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 8.9010 0.5318 0.5313 0.5420 0.5519 0.5360 8.9136 0.5401 8.9163 0.5443 0.5412 0.5432 8.9429 0.5510 8.9170 0.5432 8.9129 0.5403 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 -0.9010 0.4682 0.4687 0.4580 0.4481 0.4640 -0.9136 0.4599 -0.9163 0.4557 0.4588 0.4568 -0.9429 0.4490 -0.9170 0.4568 -0.9129 0.4597 1.6805 0.8068 0.7654 0.7742 0.8195 0.8078 1.6300 0.7725 1.6207 0.8195 0.8169 0.7753 1.5976 0.8258 1.6231 0.8202 1.6291 0.7730 1.6805 0.8068 0.7654 0.7742 0.8195 0.8078 1.6300 0.7725 1.6207 0.8195 0.8169 0.7753 1.5976 0.8258 1.6231 0.8202 1.6291 0.7730 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6325 0.7633 0.1127 0.1343 0.1710 0.7760 0.7055 0.6716 0.7741 0.6543 0.6642 0.7771 0.1498 0.1546 0.1627 0.6786 0.1668 0.6531 0.7745 0 1 0 2 0 4 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005594974 -457.676026213087 -0.84444 -0.13147 -0.97591 -0.42506 -0.03566 -0.46072 -0.94999 -0.17890 -1.12889 1.56175 3.96965 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:-1.2665,-1.0305,-.5805;-1.5914,-.1052,-.7009;-2.043,-1.5964,-.6278;-1.2408,2.247,2.1959;-.3087,-.7439,1.0362;.1999,-1.4205,-1.4861;-2.0055,1.5512,-.7438;-1.5067,1.9186,-1.4797;2.6101,-.6028,.1597;2.1171,-.9688,-.6075;-1.515,1.8453,.0587;3.06,-1.3631,.5396;.3156,-.3973,1.6972;1.1753,-.4242,1.2272;-.5864,2.1596,1.4957;-.2125,1.2555,1.6196;1.079,-1.5972,-1.8799;1.144,-.9806,-2.6151; 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 290.0842357155 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 3.355e-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:-1.2665,-1.0305,-.5805;-1.5914,-.1052,-.7009;-2.043,-1.5964,-.6278;-1.2408,2.247,2.1959;-.3087,-.7439,1.0362;.1999,-1.4205,-1.4861;-2.0055,1.5512,-.7438;-1.5067,1.9186,-1.4797;2.6101,-.6028,.1597;2.1171,-.9688,-.6075;-1.515,1.8453,.0587;3.06,-1.3631,.5396;.3156,-.3973,1.6972;1.1753,-.4242,1.2272;-.5864,2.1596,1.4957;-.2125,1.2555,1.6196;1.079,-1.5972,-1.8799;1.144,-.9806,-2.6151; 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 709.4889 GEPOL Surface-area 585.2224 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71794496 290.08423572 -747.80218068 -1208.59596882 460.79378814 -0.05454183 -912.59201990 454.87407493 2.00625199 29.999979667475 29.999979667475 59.999959334950 -30.070160839124 -2.678594546585 -32.748755385709 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 -530.2748 -530.0853 -530.0775 -530.0142 -529.9882 -529.8100 -30.4896 -30.1992 -30.0786 -29.8423 -29.7599 -29.4328 -16.1664 -15.9667 -15.8468 -15.7727 -15.7533 -15.5427 -13.2679 -12.7211 -12.3925 -12.2270 -11.9654 -11.4748 -10.1757 -10.0214 -9.9834 -9.9426 -9.8935 -9.7446 3.2172 4.3124 4.6844 5.1299 5.3557 6.5550 8.1631 8.2104 8.6897 9.1749 9.6098 9.8437 22.3698 22.9259 23.4873 23.8740 24.1976 24.3384 25.0574 25.6037 25.7469 25.9625 26.6848 26.9306 27.5347 27.7132 28.5851 28.8415 29.2965 29.9821 31.3628 31.5518 31.6417 32.1987 32.9575 33.1719 33.5824 34.0711 34.3370 35.4792 38.4511 38.9500 45.7604 48.0081 48.2095 48.2487 48.3411 48.4801 48.5385 48.5577 48.6910 48.7210 48.8189 48.9218 49.0602 49.2072 49.2445 49.4551 49.5202 50.5020 51.6530 53.0574 53.6062 53.9177 54.4813 55.1937 68.2315 68.6729 68.8131 69.0787 69.6212 69.8339 74.2081 74.2733 74.5363 74.8003 75.1702 75.2658 686.0906 690.6620 692.4525 694.5734 694.8230 696.2808 -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 -0.901056 0.468274 0.468760 0.457966 0.448121 0.464043 -0.913627 0.459890 -0.916337 0.455713 0.458896 0.456772 -0.942744 0.448965 -0.917051 0.456775 -0.912960 0.459602 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 8.9011 0.5317 0.5312 0.5420 0.5519 0.5360 8.9136 0.5401 8.9163 0.5443 0.5411 0.5432 8.9427 0.5510 8.9171 0.5432 8.9130 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 -0.9011 0.4683 0.4688 0.4580 0.4481 0.4640 -0.9136 0.4599 -0.9163 0.4557 0.4589 0.4568 -0.9427 0.4490 -0.9171 0.4568 -0.9130 0.4596 1.6804 0.8067 0.7654 0.7742 0.8195 0.8079 1.6300 0.7725 1.6206 0.8196 0.8168 0.7754 1.5979 0.8258 1.6231 0.8202 1.6290 0.7730 1.6804 0.8067 0.7654 0.7742 0.8195 0.8079 1.6300 0.7725 1.6206 0.8196 0.8168 0.7754 1.5979 0.8258 1.6231 0.8202 1.6290 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6323 0.7633 0.1126 0.1346 0.1712 0.7760 0.7056 0.6713 0.7742 0.6541 0.6641 0.7772 0.1498 0.1547 0.1628 0.6786 0.1670 0.6529 0.7746 0 1 0 2 0 4 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005597935 -457.676005806355 -0.84443 -0.13188 -0.97631 -0.41798 -0.03488 -0.45286 -0.94590 -0.17769 -1.12359 1.55586 3.95468 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:-1.2667,-1.0327,-.58;-1.5906,-.107,-.7018;-2.0434,-1.5982,-.6278;-1.2377,2.2469,2.1941;-.3088,-.7437,1.0375;.1995,-1.4185,-1.485;-2.0057,1.5484,-.7447;-1.5064,1.9169,-1.4798;2.6102,-.6049,.1634;2.1171,-.9648,-.6066;-1.5162,1.8424,.0587;3.0581,-1.369,.5382;.3146,-.3955,1.6984;1.1754,-.426,1.2304;-.5848,2.1607,1.4923;-.2098,1.2567,1.6153;1.0794,-1.5909,-1.8793;1.1402,-.9739,-2.6146; 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 290.1416673921 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 3.352e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2667,-1.0327,-.58;-1.5906,-.107,-.7018;-2.0434,-1.5982,-.6278;-1.2377,2.2469,2.1941;-.3088,-.7437,1.0375;.1995,-1.4185,-1.485;-2.0057,1.5484,-.7447;-1.5064,1.9169,-1.4798;2.6102,-.6049,.1634;2.1171,-.9648,-.6066;-1.5162,1.8424,.0587;3.0581,-1.369,.5382;.3146,-.3955,1.6984;1.1754,-.426,1.2304;-.5848,2.1607,1.4923;-.2098,1.2567,1.6153;1.0794,-1.5909,-1.8793;1.1402,-.9739,-2.6146; 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 1337 GEPOL Volume 709.4715 GEPOL Surface-area 585.1665 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71798454 290.14166739 -747.85965193 -1208.71023337 460.85058144 -0.05449132 -912.59245755 454.87447300 2.00625120 29.999979249025 29.999979249025 59.999958498051 -30.070145331964 -2.678626051985 -32.748771383949 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 -530.2756 -530.0846 -530.0744 -530.0181 -529.9865 -529.8146 -30.4897 -30.1979 -30.0791 -29.8412 -29.7583 -29.4331 -16.1683 -15.9637 -15.8457 -15.7694 -15.7503 -15.5434 -13.2704 -12.7246 -12.3949 -12.2267 -11.9651 -11.4736 -10.1754 -10.0205 -9.9822 -9.9427 -9.8917 -9.7468 3.2174 4.3151 4.6850 5.1289 5.3587 6.5544 8.1684 8.2114 8.6891 9.1773 9.6115 9.8469 22.3659 22.9200 23.4814 23.8717 24.1930 24.3342 25.0550 25.6044 25.7469 25.9590 26.6843 26.9334 27.5305 27.7166 28.5907 28.8500 29.3085 29.9768 31.3673 31.5547 31.6412 32.2016 32.9588 33.1710 33.5828 34.0759 34.3417 35.4871 38.4457 38.9725 45.7622 48.0104 48.2079 48.2475 48.3393 48.4799 48.5372 48.5561 48.6918 48.7224 48.8210 48.9207 49.0633 49.2067 49.2455 49.4552 49.5207 50.4986 51.6552 53.0589 53.6091 53.9135 54.4754 55.1934 68.2362 68.6781 68.8055 69.0717 69.6120 69.8344 74.2152 74.2821 74.5497 74.8210 75.1689 75.2763 686.0902 690.6711 692.4522 694.5829 694.8282 696.2838 -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 -0.901142 0.468327 0.468771 0.457949 0.448141 0.464000 -0.913626 0.459933 -0.916321 0.455635 0.458871 0.456805 -0.942599 0.449022 -0.917134 0.456787 -0.912997 0.459577 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 8.9011 0.5317 0.5312 0.5421 0.5519 0.5360 8.9136 0.5401 8.9163 0.5444 0.5411 0.5432 8.9426 0.5510 8.9171 0.5432 8.9130 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 -0.9011 0.4683 0.4688 0.4579 0.4481 0.4640 -0.9136 0.4599 -0.9163 0.4556 0.4589 0.4568 -0.9426 0.4490 -0.9171 0.4568 -0.9130 0.4596 1.6803 0.8066 0.7654 0.7742 0.8194 0.8079 1.6301 0.7725 1.6207 0.8196 0.8168 0.7753 1.5982 0.8257 1.6231 0.8201 1.6289 0.7730 1.6803 0.8066 0.7654 0.7742 0.8194 0.8079 1.6301 0.7725 1.6207 0.8196 0.8168 0.7753 1.5982 0.8257 1.6231 0.8201 1.6289 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6321 0.7633 0.1124 0.1349 0.1713 0.7760 0.7057 0.6711 0.7741 0.6540 0.6641 0.7772 0.1498 0.1548 0.1629 0.6785 0.1672 0.6526 0.7746 0 1 0 2 0 4 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005600227 -457.676030503073 -0.84638 -0.13177 -0.97815 -0.42333 -0.03552 -0.45886 -0.95033 -0.17741 -1.12775 1.56177 3.96971 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:-1.2669,-1.0349,-.5782;-1.5904,-.1092,-.7023;-2.0431,-1.6006,-.6297;-1.2338,2.2534,2.1881;-.3083,-.7475,1.0402;.198,-1.4179,-1.4843;-2.0056,1.5448,-.7442;-1.5087,1.9131,-1.4815;2.6097,-.6072,.1654;2.1175,-.9656,-.6062;-1.515,1.8412,.0575;3.0562,-1.3725,.5401;.3146,-.3954,1.6995;1.1753,-.4257,1.2314;-.5804,2.1598,1.4878;-.2098,1.255,1.6177;1.0785,-1.5839,-1.8811;1.1366,-.9603,-2.6114; 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 290.2265640495 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 3.351e-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:-1.2669,-1.0349,-.5782;-1.5904,-.1092,-.7023;-2.0431,-1.6006,-.6297;-1.2338,2.2534,2.1881;-.3083,-.7475,1.0402;.198,-1.4179,-1.4843;-2.0056,1.5448,-.7442;-1.5087,1.9131,-1.4815;2.6097,-.6072,.1654;2.1175,-.9656,-.6062;-1.515,1.8412,.0575;3.0562,-1.3725,.5401;.3146,-.3954,1.6995;1.1753,-.4257,1.2314;-.5804,2.1598,1.4878;-.2098,1.255,1.6177;1.0785,-1.5839,-1.8811;1.1366,-.9603,-2.6114; 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 1337 GEPOL Volume 709.4723 GEPOL Surface-area 585.0943 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71802333 290.22656405 -747.94458738 -1208.88685333 460.94226596 -0.05445619 -912.58967992 454.87165659 2.00625752 29.999979152690 29.999979152690 59.999958305380 -30.069863122113 -2.678659592276 -32.748522714389 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 -530.2730 -530.0848 -530.0727 -530.0151 -529.9856 -529.8136 -30.4883 -30.1942 -30.0787 -29.8374 -29.7549 -29.4310 -16.1670 -15.9572 -15.8426 -15.7682 -15.7509 -15.5450 -13.2714 -12.7232 -12.3954 -12.2257 -11.9630 -11.4701 -10.1732 -10.0197 -9.9802 -9.9415 -9.8900 -9.7453 3.2176 4.3167 4.6852 5.1238 5.3601 6.5542 8.1698 8.2159 8.6864 9.1803 9.6141 9.8525 22.3665 22.9141 23.4852 23.8616 24.1930 24.3301 25.0482 25.5974 25.7433 25.9627 26.6825 26.9337 27.5307 27.7150 28.5939 28.8464 29.3116 29.9719 31.3672 31.5521 31.6407 32.2103 32.9640 33.1616 33.5853 34.0706 34.3616 35.4850 38.4280 38.9550 45.7683 48.0132 48.2119 48.2504 48.3429 48.4773 48.5385 48.5578 48.6940 48.7242 48.8235 48.9199 49.0626 49.2054 49.2464 49.4547 49.5183 50.4997 51.6601 53.0482 53.6098 53.9121 54.4689 55.1823 68.2333 68.6761 68.8000 69.0638 69.6272 69.8315 74.2089 74.2638 74.5606 74.8205 75.1874 75.3092 686.0939 690.6750 692.4438 694.5929 694.8344 696.2921 -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 -0.901255 0.468365 0.468732 0.457854 0.448187 0.464017 -0.913683 0.459984 -0.916348 0.455730 0.458899 0.456756 -0.942473 0.449158 -0.917247 0.456929 -0.913105 0.459501 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 8.9013 0.5316 0.5313 0.5421 0.5518 0.5360 8.9137 0.5400 8.9163 0.5443 0.5411 0.5432 8.9425 0.5508 8.9172 0.5431 8.9131 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 -0.9013 0.4684 0.4687 0.4579 0.4482 0.4640 -0.9137 0.4600 -0.9163 0.4557 0.4589 0.4568 -0.9425 0.4492 -0.9172 0.4569 -0.9131 0.4595 1.6802 0.8066 0.7654 0.7742 0.8193 0.8080 1.6301 0.7724 1.6207 0.8195 0.8168 0.7754 1.5984 0.8256 1.6230 0.8200 1.6288 0.7731 1.6802 0.8066 0.7654 0.7742 0.8193 0.8080 1.6301 0.7724 1.6207 0.8195 0.8168 0.7754 1.5984 0.8256 1.6230 0.8200 1.6288 0.7731 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6318 0.7633 0.1121 0.1353 0.1716 0.7761 0.7059 0.6707 0.7741 0.6537 0.6639 0.7772 0.1500 0.1549 0.1632 0.6782 0.1675 0.6523 0.7747 0 1 0 2 0 4 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005602027 -457.676045177992 -0.85314 -0.13178 -0.98492 -0.41864 -0.03504 -0.45368 -0.94794 -0.17636 -1.12431 1.56203 3.97037 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:-1.2669,-1.0349,-.5782;-1.5904,-.1092,-.7023;-2.0431,-1.6006,-.6297;-1.2338,2.2534,2.1881;-.3083,-.7475,1.0402;.198,-1.4179,-1.4843;-2.0056,1.5448,-.7442;-1.5087,1.9131,-1.4815;2.6097,-.6072,.1654;2.1175,-.9656,-.6062;-1.515,1.8412,.0575;3.0562,-1.3725,.5401;.3146,-.3954,1.6995;1.1753,-.4257,1.2314;-.5804,2.1598,1.4878;-.2098,1.255,1.6177;1.0785,-1.5839,-1.8811;1.1366,-.9603,-2.6114; 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 290.2265640495 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 3.351e-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:-1.2669,-1.0349,-.5782;-1.5904,-.1092,-.7023;-2.0431,-1.6006,-.6297;-1.2338,2.2534,2.1881;-.3083,-.7475,1.0402;.198,-1.4179,-1.4843;-2.0056,1.5448,-.7442;-1.5087,1.9131,-1.4815;2.6097,-.6072,.1654;2.1175,-.9656,-.6062;-1.515,1.8412,.0575;3.0562,-1.3725,.5401;.3146,-.3954,1.6995;1.1753,-.4257,1.2314;-.5804,2.1598,1.4878;-.2098,1.255,1.6177;1.0785,-1.5839,-1.8811;1.1366,-.9603,-2.6114; 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 1337 GEPOL Volume 709.4723 GEPOL Surface-area 585.0943 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71803410 290.22656405 -747.94459815 -1208.88748348 460.94288534 -0.05445621 -912.59044376 454.87240966 2.00625587 29.999979152740 29.999979152740 59.999958305480 -30.069883891503 -2.678660220754 -32.748544112257 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 -530.2737 -530.0863 -530.0748 -530.0164 -529.9870 -529.8140 -30.4888 -30.1949 -30.0791 -29.8380 -29.7556 -29.4315 -16.1674 -15.9579 -15.8431 -15.7687 -15.7514 -15.5455 -13.2717 -12.7237 -12.3958 -12.2261 -11.9635 -11.4706 -10.1735 -10.0203 -9.9808 -9.9420 -9.8906 -9.7458 3.2173 4.3164 4.6851 5.1234 5.3598 6.5540 8.1693 8.2156 8.6861 9.1801 9.6137 9.8521 22.3663 22.9138 23.4850 23.8612 24.1928 24.3296 25.0477 25.5970 25.7430 25.9623 26.6822 26.9332 27.5302 27.7147 28.5934 28.8462 29.3112 29.9716 31.3667 31.5516 31.6403 32.2097 32.9636 33.1613 33.5849 34.0702 34.3612 35.4846 38.4277 38.9547 45.7677 48.0128 48.2115 48.2499 48.3425 48.4768 48.5381 48.5575 48.6935 48.7238 48.8230 48.9195 49.0622 49.2050 49.2459 49.4543 49.5179 50.4993 51.6597 53.0478 53.6094 53.9117 54.4686 55.1819 68.2329 68.6756 68.7994 69.0633 69.6269 69.8312 74.2084 74.2633 74.5602 74.8201 75.1868 75.3088 686.0928 690.6736 692.4429 694.5918 694.8332 696.2913 -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 -0.901266 0.468374 0.468736 0.457866 0.448188 0.464049 -0.913703 0.459993 -0.916371 0.455760 0.458906 0.456751 -0.942464 0.449172 -0.917262 0.456929 -0.913145 0.459487 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 8.9013 0.5316 0.5313 0.5421 0.5518 0.5360 8.9137 0.5400 8.9164 0.5442 0.5411 0.5432 8.9425 0.5508 8.9173 0.5431 8.9131 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 -0.9013 0.4684 0.4687 0.4579 0.4482 0.4640 -0.9137 0.4600 -0.9164 0.4558 0.4589 0.4568 -0.9425 0.4492 -0.9173 0.4569 -0.9131 0.4595 1.6802 0.8066 0.7654 0.7742 0.8193 0.8079 1.6301 0.7724 1.6207 0.8195 0.8168 0.7754 1.5984 0.8256 1.6230 0.8200 1.6288 0.7731 1.6802 0.8066 0.7654 0.7742 0.8193 0.8079 1.6301 0.7724 1.6207 0.8195 0.8168 0.7754 1.5984 0.8256 1.6230 0.8200 1.6288 0.7731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6317 0.7633 0.1121 0.1354 0.1716 0.7761 0.7059 0.6707 0.7741 0.6537 0.6639 0.7772 0.1500 0.1549 0.1632 0.6782 0.1675 0.6522 0.7747 0 1 0 2 0 4 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005602027 -457.676055949153 -0.85314 -0.13191 -0.98505 -0.41864 -0.03502 -0.45366 -0.94794 -0.17615 -1.12409 1.56196 3.97018