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:-.1807,-2.0951,1.0175;-.7609,-1.6284,.3804;-.7698,-2.3893,1.7193;1.1358,1.0151,-.8241;-.0536,-.519,-1.8202;-1.7108,.2393,-.4729;-1.5492,1.8699,.0798;-1.8168,2.404,-.6736;1.4522,-.1651,1.9941;.8536,-.8754,1.6669;-.5629,1.8733,.0525;2.3368,-.5049,1.8334;.8773,-.389,-2.081;1.3472,-1.0751,-1.5931;1.1517,1.6239,-.0623;1.2867,1.032,.7096;-1.6357,-.6853,-.8088;-2.5268,-.9536,-1.0567; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.3827516526 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 3.409e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.009 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:-.1807,-2.0951,1.0175;-.7609,-1.6284,.3804;-.7698,-2.3893,1.7193;1.1358,1.0151,-.8241;-.0536,-.519,-1.8202;-1.7108,.2393,-.4729;-1.5492,1.8699,.0798;-1.8168,2.404,-.6736;1.4522,-.1651,1.9941;.8536,-.8754,1.6669;-.5629,1.8733,.0525;2.3368,-.5049,1.8334;.8773,-.389,-2.081;1.3472,-1.0751,-1.5931;1.1517,1.6239,-.0623;1.2867,1.032,.7096;-1.6357,-.6853,-.8088;-2.5268,-.9536,-1.0567; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1335 GEPOL Volume 708.6268 GEPOL Surface-area 584.9800 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71742141 297.38275165 -755.10017307 -1223.01873760 467.91856454 -0.05837594 -912.58093977 454.86351835 2.00627420 29.999958224287 29.999958224287 59.999916448574 -30.068192401539 -2.677838639434 -32.746031040974 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 -530.3337 -530.1379 -530.0825 -530.0477 -529.9660 -529.7466 -30.5133 -30.1510 -30.0605 -30.0117 -29.6828 -29.4100 -16.2978 -15.9284 -15.8158 -15.7650 -15.7038 -15.5664 -13.0704 -12.8600 -12.4323 -12.1341 -12.0144 -11.5629 -10.2250 -10.0218 -9.9867 -9.9694 -9.8427 -9.7106 2.9632 4.4197 4.7908 5.0375 5.4528 6.6479 7.8030 8.0391 8.7521 9.1051 9.6396 9.7599 22.4791 23.0982 23.2853 23.6515 23.8576 24.4413 25.1018 25.4179 26.0797 26.3181 26.6279 27.2689 27.5019 27.9973 28.1357 28.7481 29.0775 30.3334 30.7958 31.3858 31.6490 32.1080 32.4873 33.5019 33.7846 34.1235 34.7509 36.0968 37.7213 39.4151 46.7014 47.6168 48.1798 48.2184 48.3329 48.4318 48.5521 48.6019 48.6399 48.7134 48.8006 48.8725 49.0193 49.1761 49.3460 49.4621 49.5637 50.2536 51.5634 53.2577 53.5341 54.0837 54.2818 55.4635 67.0116 68.2042 69.0970 69.1690 69.7960 70.5582 73.2886 73.7373 74.6218 74.6413 75.2683 75.6285 687.3360 688.7956 692.1886 694.7360 694.8923 696.3177 -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 -0.915094 0.465487 0.460481 0.440378 0.457673 0.466854 -0.915800 0.458580 -0.917829 0.458336 0.457161 0.456229 -0.905002 0.457305 -0.946633 0.450150 -0.899628 0.471351 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 8.9151 0.5345 0.5395 0.5596 0.5423 0.5331 8.9158 0.5414 8.9178 0.5417 0.5428 0.5438 8.9050 0.5427 8.9466 0.5499 8.8996 0.5286 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 -0.9151 0.4655 0.4605 0.4404 0.4577 0.4669 -0.9158 0.4586 -0.9178 0.4583 0.4572 0.4562 -0.9050 0.4573 -0.9466 0.4501 -0.8996 0.4714 1.6274 0.8071 0.7726 0.8308 0.8102 0.8076 1.6255 0.7741 1.6205 0.8176 0.8192 0.7756 1.6306 0.7764 1.5918 0.8250 1.6834 0.7636 1.6274 0.8071 0.7726 0.8308 0.8102 0.8076 1.6255 0.7741 1.6205 0.8176 0.8192 0.7756 1.6306 0.7764 1.5918 0.8250 1.6834 0.7636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6640 0.7733 0.1593 0.1400 0.1289 0.7013 0.6989 0.1100 0.1692 0.6353 0.7752 0.6501 0.6575 0.7770 0.1547 0.1701 0.7754 0.6715 0.7608 0 1 0 2 0 9 1 16 3 12 3 14 4 12 4 16 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 12 13 14 15 16 17 -0.005954898 -457.676020102268 -1.22588 -0.23256 -1.45844 -1.41525 -0.20521 -1.62046 -0.29707 -0.06540 -0.36246 2.21005 5.61750 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:-.1828,-2.1003,1.0202;-.7599,-1.6302,.3817;-.773,-2.381,1.7259;1.1392,1.0141,-.8228;-.0548,-.5295,-1.8099;-1.7145,.2429,-.4762;-1.5505,1.8664,.079;-1.815,2.4025,-.6749;1.4524,-.1652,1.9928;.8559,-.8769,1.6645;-.564,1.8738,.0564;2.3386,-.5071,1.8412;.8685,-.3826,-2.081;1.3533,-1.0678,-1.609;1.1469,1.6237,-.0625;1.2923,1.0314,.7072;-1.6358,-.6837,-.8064;-2.5226,-.9534,-1.0655; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.4759121761 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 3.400e-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:-.1828,-2.1003,1.0202;-.7599,-1.6302,.3817;-.773,-2.381,1.7259;1.1392,1.0141,-.8228;-.0548,-.5295,-1.8099;-1.7145,.2429,-.4762;-1.5505,1.8664,.079;-1.815,2.4025,-.6749;1.4524,-.1652,1.9928;.8559,-.8769,1.6645;-.564,1.8738,.0564;2.3386,-.5071,1.8412;.8685,-.3826,-2.081;1.3533,-1.0678,-1.609;1.1469,1.6237,-.0625;1.2923,1.0314,.7072;-1.6358,-.6837,-.8064;-2.5226,-.9534,-1.0655; 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 1329 GEPOL Volume 708.3085 GEPOL Surface-area 584.5647 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71754434 297.47591218 -755.19345651 -1223.22145900 468.02800249 -0.05813348 -912.58748550 454.86994117 2.00626026 29.999962697237 29.999962697237 59.999925394473 -30.069113380152 -2.678008933269 -32.747122313422 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 -530.3296 -530.1094 -530.0830 -530.0494 -529.9781 -529.7440 -30.5159 -30.1511 -30.0641 -30.0162 -29.6826 -29.4132 -16.3015 -15.9264 -15.8124 -15.7603 -15.7103 -15.5601 -13.0720 -12.8648 -12.4358 -12.1367 -12.0195 -11.5613 -10.2228 -10.0207 -9.9871 -9.9682 -9.8475 -9.7055 2.9768 4.4253 4.7918 5.0364 5.4526 6.6614 7.8301 8.0655 8.7557 9.1307 9.6410 9.7531 22.4657 23.0830 23.3100 23.6505 23.8540 24.4382 25.0860 25.4160 26.0701 26.3238 26.6433 27.2757 27.4959 28.0152 28.1337 28.7644 29.1006 30.3698 30.8274 31.4002 31.6446 32.0741 32.4783 33.5128 33.7944 34.1416 34.6862 36.0885 37.7267 39.4080 46.7115 47.6103 48.1820 48.2147 48.3309 48.4332 48.5462 48.6010 48.6335 48.7144 48.7978 48.8698 49.0206 49.1728 49.3328 49.4550 49.5520 50.2619 51.5742 53.2518 53.5418 54.0649 54.2753 55.5208 67.1712 68.2078 69.0838 69.1737 69.8247 70.5858 73.3623 73.7492 74.6366 74.6983 75.2683 75.5974 687.3512 688.8085 692.2591 694.7433 694.8696 696.3447 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 -0.915006 0.465441 0.460409 0.440558 0.457688 0.467117 -0.915788 0.458603 -0.917679 0.458123 0.457481 0.456374 -0.905347 0.457160 -0.946579 0.450124 -0.899892 0.471211 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 8.9150 0.5346 0.5396 0.5594 0.5423 0.5329 8.9158 0.5414 8.9177 0.5419 0.5425 0.5436 8.9053 0.5428 8.9466 0.5499 8.8999 0.5288 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 -0.9150 0.4654 0.4604 0.4406 0.4577 0.4671 -0.9158 0.4586 -0.9177 0.4581 0.4575 0.4564 -0.9053 0.4572 -0.9466 0.4501 -0.8999 0.4712 1.6275 0.8070 0.7726 0.8307 0.8106 0.8074 1.6260 0.7741 1.6206 0.8178 0.8190 0.7755 1.6302 0.7764 1.5922 0.8249 1.6831 0.7637 1.6275 0.8070 0.7726 0.8307 0.8106 0.8074 1.6260 0.7741 1.6206 0.8178 0.8190 0.7755 1.6302 0.7764 1.5922 0.8249 1.6831 0.7637 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6645 0.7734 0.1590 0.1394 0.1292 0.7012 0.6980 0.1113 0.1701 0.6342 0.7751 0.6495 0.6579 0.7769 0.1545 0.1705 0.7757 0.6718 0.7609 0 1 0 2 0 9 1 16 3 12 3 14 4 12 4 16 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 12 13 14 15 16 17 -0.005952472 -457.676097596612 -1.18333 -0.23150 -1.41484 -1.41324 -0.20136 -1.61460 -0.30417 -0.06273 -0.36690 2.17792 5.53582 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:-.1876,-2.1097,1.0265;-.7593,-1.6362,.3851;-.7794,-2.3609,1.7425;1.1291,1.0136,-.8202;-.0559,-.531,-1.7904;-1.7159,.2457,-.4719;-1.5504,1.8602,.0762;-1.8127,2.3984,-.6778;1.4563,-.1674,1.9896;.8614,-.8803,1.6615;-.5632,1.8695,.0536;2.3439,-.5151,1.8539;.8574,-.373,-2.0852;1.3614,-1.0598,-1.6378;1.1448,1.6253,-.0621;1.288,1.0298,.7057;-1.6323,-.6811,-.803;-2.5116,-.9508,-1.0854; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.5310048384 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 3.383e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.1876,-2.1097,1.0265;-.7593,-1.6362,.3851;-.7794,-2.3609,1.7425;1.1291,1.0136,-.8202;-.0559,-.531,-1.7904;-1.7159,.2457,-.4719;-1.5504,1.8602,.0762;-1.8127,2.3984,-.6778;1.4563,-.1674,1.9896;.8614,-.8803,1.6615;-.5632,1.8695,.0536;2.3439,-.5151,1.8539;.8574,-.373,-2.0852;1.3614,-1.0598,-1.6378;1.1448,1.6253,-.0621;1.288,1.0298,.7057;-1.6323,-.6811,-.803;-2.5116,-.9508,-1.0854; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1326 GEPOL Volume 708.0526 GEPOL Surface-area 584.0823 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71770997 297.53100484 -755.24871481 -1223.33096265 468.08224784 -0.05814041 -912.59010703 454.87239706 2.00625519 29.999969211285 29.999969211285 59.999938422570 -30.069310181489 -2.678158279574 -32.747468461063 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 -530.3239 -530.0958 -530.0892 -530.0599 -529.9873 -529.7524 -30.5169 -30.1498 -30.0630 -30.0199 -29.6802 -29.4203 -16.3109 -15.9173 -15.8093 -15.7565 -15.7142 -15.5525 -13.0716 -12.8674 -12.4342 -12.1551 -12.0202 -11.5636 -10.2221 -10.0197 -9.9827 -9.9681 -9.8529 -9.7131 2.9878 4.4308 4.7932 5.0233 5.4475 6.6669 7.8670 8.0990 8.7591 9.1636 9.6352 9.7483 22.4551 23.0884 23.3384 23.6343 23.8568 24.4235 25.0798 25.4212 26.0466 26.3381 26.6627 27.2805 27.4819 28.0373 28.1117 28.7536 29.1226 30.4314 30.8672 31.4161 31.6755 32.0204 32.4568 33.5386 33.7944 34.1605 34.6228 36.0901 37.7235 39.4224 46.7161 47.6106 48.1783 48.2207 48.3227 48.4471 48.5315 48.5967 48.6326 48.7120 48.7936 48.8729 49.0147 49.1846 49.3387 49.4425 49.5476 50.2512 51.5950 53.2727 53.5496 54.0298 54.2570 55.6051 67.4063 68.2100 69.0683 69.1541 69.8547 70.6291 73.4569 73.7750 74.6258 74.7312 75.2997 75.4906 687.3514 688.8320 692.3875 694.7744 694.8348 696.3894 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 -0.914778 0.465321 0.460277 0.440529 0.457896 0.467805 -0.915545 0.458752 -0.917164 0.457758 0.457628 0.456584 -0.906643 0.457075 -0.946483 0.450260 -0.900476 0.471203 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 8.9148 0.5347 0.5397 0.5595 0.5421 0.5322 8.9155 0.5412 8.9172 0.5422 0.5424 0.5434 8.9066 0.5429 8.9465 0.5497 8.9005 0.5288 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 -0.9148 0.4653 0.4603 0.4405 0.4579 0.4678 -0.9155 0.4588 -0.9172 0.4578 0.4576 0.4566 -0.9066 0.4571 -0.9465 0.4503 -0.9005 0.4712 1.6277 0.8070 0.7727 0.8309 0.8111 0.8066 1.6268 0.7739 1.6209 0.8180 0.8188 0.7754 1.6287 0.7763 1.5928 0.8247 1.6827 0.7638 1.6277 0.8070 0.7727 0.8309 0.8111 0.8066 1.6268 0.7739 1.6209 0.8180 0.8188 0.7754 1.6287 0.7763 1.5928 0.8247 1.6827 0.7638 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6656 0.7735 0.1583 0.1383 0.1301 0.7004 0.6953 0.1143 0.1719 0.6316 0.7750 0.6483 0.6588 0.7769 0.1541 0.1716 0.7761 0.6721 0.7608 0 1 0 2 0 9 1 16 3 12 3 14 4 12 4 16 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 12 13 14 15 16 17 -0.005952901 -457.676164694371 -1.15733 -0.23096 -1.38829 -1.40290 -0.19454 -1.59743 -0.30419 -0.05645 -0.36064 2.14690 5.45700 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:-.1912,-2.1124,1.0323;-.7608,-1.6397,.3892;-.7831,-2.3515,1.7523;1.1288,1.0151,-.8215;-.0591,-.5286,-1.7861;-1.7129,.2465,-.4732;-1.5528,1.8573,.075;-1.8115,2.3958,-.6798;1.4579,-.1691,1.9892;.8631,-.8821,1.6627;-.5651,1.8667,.0567;2.345,-.518,1.8567;.8523,-.3666,-2.0875;1.3629,-1.0564,-1.6516;1.1411,1.6246,-.061;1.292,1.0277,.7044;-1.6283,-.6821,-.8009;-2.5043,-.95,-1.0961; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.5691771888 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 3.372e-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 0.011 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" 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:-.1912,-2.1124,1.0323;-.7608,-1.6397,.3892;-.7831,-2.3515,1.7523;1.1288,1.0151,-.8215;-.0591,-.5286,-1.7861;-1.7129,.2465,-.4732;-1.5528,1.8573,.075;-1.8115,2.3958,-.6798;1.4579,-.1691,1.9892;.8631,-.8821,1.6627;-.5651,1.8667,.0567;2.345,-.518,1.8567;.8523,-.3666,-2.0875;1.3629,-1.0564,-1.6516;1.1411,1.6246,-.061;1.292,1.0277,.7044;-1.6283,-.6821,-.8009;-2.5043,-.95,-1.0961; 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 1324 GEPOL Volume 707.7579 GEPOL Surface-area 583.6877 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71780206 297.56917719 -755.28697924 -1223.41555734 468.12857810 -0.05801932 -912.58678796 454.86898590 2.00626294 29.999971736602 29.999971736602 59.999943473204 -30.069032190977 -2.678243821779 -32.747276012757 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 -530.3229 -530.0886 -530.0828 -530.0590 -529.9888 -529.7520 -30.5153 -30.1517 -30.0557 -30.0130 -29.6801 -29.4166 -16.3120 -15.9163 -15.8101 -15.7599 -15.7119 -15.5474 -13.0718 -12.8674 -12.4307 -12.1527 -12.0196 -11.5591 -10.2196 -10.0176 -9.9803 -9.9645 -9.8563 -9.7095 2.9948 4.4351 4.7962 5.0153 5.4478 6.6691 7.8758 8.1117 8.7633 9.1710 9.6424 9.7473 22.4433 23.0911 23.3479 23.6287 23.8626 24.4155 25.0716 25.4250 26.0325 26.3358 26.6732 27.2808 27.4723 28.0463 28.1013 28.7569 29.1267 30.4617 30.8836 31.4237 31.6785 31.9956 32.4607 33.5460 33.7920 34.1645 34.5996 36.0884 37.7279 39.3992 46.7285 47.6064 48.1803 48.2278 48.3226 48.4507 48.5322 48.5960 48.6326 48.7113 48.7965 48.8711 49.0146 49.1889 49.3400 49.4415 49.5484 50.2581 51.5947 53.2615 53.5598 54.0135 54.2422 55.6145 67.4601 68.2245 69.0632 69.1699 69.8431 70.6295 73.4798 73.7924 74.6365 74.7268 75.3186 75.4935 687.3474 688.8469 692.4218 694.7873 694.8327 696.4077 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 -0.914609 0.465269 0.460170 0.440657 0.457927 0.468021 -0.915442 0.458774 -0.917054 0.457604 0.457796 0.456667 -0.907216 0.456993 -0.946548 0.450306 -0.900543 0.471226 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 8.9146 0.5347 0.5398 0.5593 0.5421 0.5320 8.9154 0.5412 8.9171 0.5424 0.5422 0.5433 8.9072 0.5430 8.9465 0.5497 8.9005 0.5288 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 -0.9146 0.4653 0.4602 0.4407 0.4579 0.4680 -0.9154 0.4588 -0.9171 0.4576 0.4578 0.4567 -0.9072 0.4570 -0.9465 0.4503 -0.9005 0.4712 1.6279 0.8070 0.7727 0.8308 0.8113 0.8064 1.6273 0.7739 1.6210 0.8182 0.8186 0.7753 1.6280 0.7763 1.5929 0.8246 1.6830 0.7638 1.6279 0.8070 0.7727 0.8308 0.8113 0.8064 1.6273 0.7739 1.6210 0.8182 0.8186 0.7753 1.6280 0.7763 1.5929 0.8246 1.6830 0.7638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6660 0.7737 0.1581 0.1380 0.1305 0.7000 0.6939 0.1158 0.1728 0.6305 0.7750 0.6478 0.6592 0.7768 0.1539 0.1720 0.7762 0.6721 0.7608 0 1 0 2 0 9 1 16 3 12 3 14 4 12 4 16 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 12 13 14 15 16 17 -0.005951519 -457.676194442800 -1.13481 -0.23143 -1.36624 -1.39643 -0.19217 -1.58860 -0.31683 -0.05455 -0.37137 2.12795 5.40882 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:-.1949,-2.1106,1.0399;-.7638,-1.64,.3954;-.7868,-2.3495,1.7587;1.1297,1.014,-.8224;-.0635,-.521,-1.7936;-1.7069,.2443,-.4729;-1.5518,1.8548,.0749;-1.8146,2.3918,-.679;1.4605,-.1711,1.9906;.8634,-.8829,1.6667;-.5641,1.8663,.0539;2.3458,-.5198,1.8531;.8506,-.3619,-2.0916;1.3584,-1.0523,-1.6551;1.1419,1.6225,-.0601;1.2887,1.0264,.7067;-1.6217,-.6837,-.8032;-2.4967,-.9502,-1.1012; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.6147814123 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 3.371e-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 0.007 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:-.1949,-2.1106,1.0399;-.7638,-1.64,.3954;-.7868,-2.3495,1.7587;1.1297,1.014,-.8224;-.0635,-.521,-1.7936;-1.7069,.2443,-.4729;-1.5518,1.8548,.0749;-1.8146,2.3918,-.679;1.4605,-.1711,1.9906;.8634,-.8829,1.6667;-.5641,1.8663,.0539;2.3458,-.5198,1.8531;.8506,-.3619,-2.0916;1.3584,-1.0523,-1.6551;1.1419,1.6225,-.0601;1.2887,1.0264,.7067;-1.6217,-.6837,-.8032;-2.4967,-.9502,-1.1012; 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 1323 GEPOL Volume 707.6373 GEPOL Surface-area 583.5444 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71785670 297.61478141 -755.33263811 -1223.50440610 468.17176799 -0.05801882 -912.59386909 454.87601239 2.00624751 29.999972999305 29.999972999305 59.999945998611 -30.069915854925 -2.678373231193 -32.748289086118 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 -530.3285 -530.0851 -530.0838 -530.0612 -529.9852 -529.7514 -30.5213 -30.1598 -30.0554 -30.0120 -29.6870 -29.4135 -16.3190 -15.9251 -15.8177 -15.7679 -15.7159 -15.5541 -13.0748 -12.8667 -12.4300 -12.1506 -12.0150 -11.5585 -10.2226 -10.0203 -9.9807 -9.9645 -9.8557 -9.7088 3.0000 4.4398 4.8023 5.0193 5.4562 6.6719 7.8853 8.1109 8.7692 9.1688 9.6472 9.7510 22.4450 23.1028 23.3549 23.6253 23.8659 24.4068 25.0696 25.4307 26.0302 26.3301 26.6786 27.2853 27.4713 28.0269 28.0959 28.7496 29.1277 30.4842 30.8922 31.4202 31.6903 32.0019 32.4665 33.5523 33.7895 34.1725 34.6049 36.0949 37.7028 39.4013 46.7392 47.6034 48.1767 48.2339 48.3209 48.4451 48.5352 48.5944 48.6319 48.7055 48.7942 48.8681 49.0116 49.1897 49.3445 49.4403 49.5532 50.2486 51.6036 53.2409 53.5645 54.0010 54.2390 55.5897 67.4656 68.2429 69.0795 69.1902 69.8551 70.6432 73.5076 73.8156 74.6306 74.7372 75.3187 75.5036 687.3438 688.8497 692.4306 694.7971 694.8323 696.4099 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 -0.914623 0.465284 0.460194 0.440724 0.457985 0.468151 -0.915440 0.458845 -0.917114 0.457711 0.457891 0.456657 -0.907679 0.456948 -0.946771 0.450333 -0.900369 0.471275 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 8.9146 0.5347 0.5398 0.5593 0.5420 0.5318 8.9154 0.5412 8.9171 0.5423 0.5421 0.5433 8.9077 0.5431 8.9468 0.5497 8.9004 0.5287 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 -0.9146 0.4653 0.4602 0.4407 0.4580 0.4682 -0.9154 0.4588 -0.9171 0.4577 0.4579 0.4567 -0.9077 0.4569 -0.9468 0.4503 -0.9004 0.4713 1.6277 0.8070 0.7727 0.8308 0.8114 0.8063 1.6274 0.7738 1.6209 0.8181 0.8185 0.7753 1.6276 0.7763 1.5926 0.8246 1.6838 0.7637 1.6277 0.8070 0.7727 0.8308 0.8114 0.8063 1.6274 0.7738 1.6209 0.8181 0.8185 0.7753 1.6276 0.7763 1.5926 0.8246 1.6838 0.7637 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6662 0.7737 0.1580 0.1380 0.1310 0.6995 0.6928 0.1171 0.1731 0.6299 0.7749 0.6476 0.6592 0.7768 0.1539 0.1721 0.7762 0.6721 0.7607 0 1 0 2 0 9 1 16 3 12 3 14 4 12 4 16 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 12 13 14 15 16 17 -0.005952016 -457.676209644157 -1.14829 -0.23398 -1.38227 -1.39251 -0.19301 -1.58552 -0.32481 -0.05357 -0.37838 2.13722 5.43239 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:-.1949,-2.1106,1.0399;-.7638,-1.64,.3954;-.7868,-2.3495,1.7587;1.1297,1.014,-.8224;-.0635,-.521,-1.7936;-1.7069,.2443,-.4729;-1.5518,1.8548,.0749;-1.8146,2.3918,-.679;1.4605,-.1711,1.9906;.8634,-.8829,1.6667;-.5641,1.8663,.0539;2.3458,-.5198,1.8531;.8506,-.3619,-2.0916;1.3584,-1.0523,-1.6551;1.1419,1.6225,-.0601;1.2887,1.0264,.7067;-1.6217,-.6837,-.8032;-2.4967,-.9502,-1.1012; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.6147814123 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 3.371e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 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:-.1949,-2.1106,1.0399;-.7638,-1.64,.3954;-.7868,-2.3495,1.7587;1.1297,1.014,-.8224;-.0635,-.521,-1.7936;-1.7069,.2443,-.4729;-1.5518,1.8548,.0749;-1.8146,2.3918,-.679;1.4605,-.1711,1.9906;.8634,-.8829,1.6667;-.5641,1.8663,.0539;2.3458,-.5198,1.8531;.8506,-.3619,-2.0916;1.3584,-1.0523,-1.6551;1.1419,1.6225,-.0601;1.2887,1.0264,.7067;-1.6217,-.6837,-.8032;-2.4967,-.9502,-1.1012; 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 1323 GEPOL Volume 707.6373 GEPOL Surface-area 583.5444 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71783264 297.61478141 -755.33261405 -1223.50321171 468.17059767 -0.05801988 -912.59230408 454.87447145 2.00625087 29.999973001429 29.999973001429 59.999946002858 -30.069872922038 -2.678372051704 -32.748244973742 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 -530.3277 -530.0843 -530.0774 -530.0601 -529.9809 -529.7525 -30.5208 -30.1577 -30.0549 -30.0116 -29.6853 -29.4135 -16.3189 -15.9233 -15.8169 -15.7670 -15.7157 -15.5545 -13.0742 -12.8656 -12.4296 -12.1499 -12.0140 -11.5575 -10.2220 -10.0187 -9.9799 -9.9634 -9.8542 -9.7090 3.0003 4.4405 4.8030 5.0197 5.4570 6.6721 7.8854 8.1115 8.7693 9.1690 9.6480 9.7514 22.4452 23.1031 23.3558 23.6253 23.8665 24.4069 25.0696 25.4320 26.0305 26.3309 26.6789 27.2863 27.4717 28.0272 28.0962 28.7501 29.1282 30.4846 30.8930 31.4211 31.6905 32.0029 32.4673 33.5535 33.7902 34.1728 34.6054 36.0959 37.7033 39.4014 46.7397 47.6044 48.1777 48.2344 48.3218 48.4451 48.5353 48.5957 48.6322 48.7070 48.7947 48.8693 49.0121 49.1900 49.3453 49.4409 49.5536 50.2488 51.6044 53.2411 53.5654 54.0011 54.2397 55.5904 67.4660 68.2438 69.0806 69.1913 69.8555 70.6434 73.5078 73.8165 74.6314 74.7375 75.3194 75.5043 687.3447 688.8533 692.4315 694.7981 694.8364 696.4103 -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 -0.914550 0.465255 0.460167 0.440719 0.457982 0.468144 -0.915432 0.458859 -0.917074 0.457691 0.457885 0.456644 -0.907692 0.456950 -0.946800 0.450336 -0.900373 0.471289 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 8.9145 0.5347 0.5398 0.5593 0.5420 0.5319 8.9154 0.5411 8.9171 0.5423 0.5421 0.5434 8.9077 0.5430 8.9468 0.5497 8.9004 0.5287 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 -0.9145 0.4653 0.4602 0.4407 0.4580 0.4681 -0.9154 0.4589 -0.9171 0.4577 0.4579 0.4566 -0.9077 0.4570 -0.9468 0.4503 -0.9004 0.4713 1.6278 0.8070 0.7727 0.8308 0.8115 0.8063 1.6274 0.7738 1.6210 0.8181 0.8185 0.7754 1.6276 0.7763 1.5925 0.8246 1.6838 0.7637 1.6278 0.8070 0.7727 0.8308 0.8115 0.8063 1.6274 0.7738 1.6210 0.8181 0.8185 0.7754 1.6276 0.7763 1.5925 0.8246 1.6838 0.7637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6662 0.7737 0.1580 0.1380 0.1310 0.6994 0.6928 0.1172 0.1732 0.6299 0.7749 0.6476 0.6593 0.7768 0.1539 0.1721 0.7762 0.6721 0.7607 0 1 0 2 0 9 1 16 3 12 3 14 4 12 4 16 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 12 13 14 15 16 17 -0.005952016 -457.676185578722 -1.14829 -0.23413 -1.38242 -1.39251 -0.19313 -1.58563 -0.32481 -0.05341 -0.37822 2.13737 5.43277