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:.1365,.5205,-1.9918;-.1914,-.3876,-1.768;-.106,.673,-2.9106;1.8744,.451,-1.4918;.1972,-1.8297,1.3349;.6464,-.9535,1.4028;-.6795,1.9546,.2552;-.472,1.5472,-.6065;-.6057,-1.7345,1.8547;-1.4307,1.4298,.5941;2.7464,.4145,-1.0522;3.0891,1.31,-1.1321;-.6446,-1.9211,-1.2384;-.0108,-2.5009,-1.6713;-.3598,-1.9105,-.2935;1.4083,.5899,1.4279;1.9821,.5033,.6423;.6602,1.136,1.099;-2.75,.3778,1.2563;-3.3554,.9851,1.6927;-2.2947,-.0584,1.9857; 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 386.5474355760 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 3.287e-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 0.021 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:.1365,.5205,-1.9918;-.1914,-.3876,-1.768;-.106,.673,-2.9106;1.8744,.451,-1.4918;.1972,-1.8297,1.3349;.6464,-.9535,1.4028;-.6795,1.9546,.2552;-.472,1.5472,-.6065;-.6057,-1.7345,1.8547;-1.4307,1.4298,.5941;2.7464,.4145,-1.0522;3.0891,1.31,-1.1321;-.6446,-1.9211,-1.2384;-.0108,-2.5009,-1.6713;-.3598,-1.9105,-.2935;1.4083,.5899,1.4279;1.9821,.5033,.6423;.6602,1.136,1.099;-2.75,.3778,1.2563;-3.3554,.9851,1.6927;-2.2947,-.0584,1.9857; 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 1545 GEPOL Volume 826.4886 GEPOL Surface-area 684.0253 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00346688 386.54743558 -920.55090246 -1506.33431411 585.78341165 -0.07444876 -1064.68859501 530.68512813 2.00625293 35.000015393877 35.000015393877 70.000030787754 -35.080977520728 -3.124140308767 -38.205117829495 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 -530.4800 -530.2587 -530.0728 -530.0274 -530.0088 -529.7351 -529.7107 -30.5020 -30.4211 -30.1096 -30.0423 -29.7956 -29.5920 -29.3213 -16.1894 -16.0848 -15.8425 -15.7872 -15.7514 -15.6341 -15.4883 -13.1282 -12.9004 -12.6216 -12.2705 -12.1394 -11.9095 -11.5251 -10.2563 -10.1382 -9.9852 -9.9522 -9.8843 -9.7496 -9.6274 2.7317 3.7175 4.7191 4.9233 5.3783 5.9451 6.9366 7.6065 8.1416 8.6156 9.2873 9.5033 9.7092 9.8561 22.2165 22.5440 23.1764 23.4040 23.8875 24.3159 24.8177 25.2071 25.2858 26.0929 26.1891 26.5769 26.6930 27.0244 27.7582 27.7736 28.0948 28.7962 28.8680 29.2728 30.6671 30.9107 31.1579 31.7013 31.9096 32.0839 32.2975 32.6732 33.8528 34.1963 34.4975 36.1964 37.3719 38.7506 39.1890 46.9898 47.8510 48.0219 48.1372 48.2137 48.3298 48.4692 48.5017 48.6229 48.6691 48.7328 48.7870 48.9006 48.9702 49.0210 49.1476 49.2996 49.3567 49.5614 49.6512 50.9512 51.1325 51.5265 53.2803 54.0395 54.3617 54.9151 55.9782 65.1380 68.1286 68.7847 68.9959 69.6883 69.9761 71.0774 72.7975 73.8165 74.3965 74.8445 75.0884 75.3902 75.8753 687.1035 689.0945 689.5817 693.6163 695.1439 695.6036 696.6778 -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 -0.901189 0.470568 0.468118 0.457028 -0.920477 0.455671 -0.948238 0.450520 0.461035 0.448358 -0.912573 0.457114 -0.914938 0.459685 0.461221 -0.947399 0.443861 0.443543 -0.873221 0.470448 0.470864 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 8.9012 0.5294 0.5319 0.5430 8.9205 0.5443 8.9482 0.5495 0.5390 0.5516 8.9126 0.5429 8.9149 0.5403 0.5388 8.9474 0.5561 0.5565 8.8732 0.5296 0.5291 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 -0.9012 0.4706 0.4681 0.4570 -0.9205 0.4557 -0.9482 0.4505 0.4610 0.4484 -0.9126 0.4571 -0.9149 0.4597 0.4612 -0.9474 0.4439 0.4435 -0.8732 0.4704 0.4709 1.6833 0.8032 0.7662 0.8148 1.6205 0.8232 1.5893 0.8197 0.7731 0.8233 1.6222 0.7754 1.6297 0.7726 0.8149 1.5920 0.8281 0.8334 1.6725 0.7632 0.7652 1.6833 0.8032 0.7662 0.8148 1.6205 0.8232 1.5893 0.8197 0.7731 0.8233 1.6222 0.7754 1.6297 0.7726 0.8149 1.5920 0.8281 0.8334 1.6725 0.7632 0.7652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6256 0.7638 0.1311 0.1236 0.1745 0.6813 0.6467 0.7700 0.1654 0.1758 0.6948 0.6895 0.1603 0.1347 0.7772 0.1371 0.7738 0.6498 0.6933 0.6731 0.7647 0.7580 0 1 0 2 0 3 0 7 1 12 3 10 4 5 4 8 4 14 5 15 6 7 6 9 6 17 9 18 10 11 10 16 12 13 12 14 15 16 15 17 18 19 18 20 -0.007239648 -533.955972869583 -1.16762 -0.35727 -1.52490 0.23064 -0.13461 0.09603 -0.48803 -0.10712 -0.59515 1.63974 4.16788 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:.139,.521,-1.9935;-.1897,-.3858,-1.768;-.1046,.6727,-2.9119;1.873,.4513,-1.4928;.1945,-1.827,1.3352;.6421,-.9496,1.404;-.6803,1.9531,.257;-.469,1.5503,-.606;-.6066,-1.7347,1.8595;-1.4332,1.4273,.59;2.7446,.4145,-1.052;3.0888,1.309,-1.1345;-.6433,-1.9165,-1.2352;-.0214,-2.5052,-1.6747;-.351,-1.9114,-.2927;1.4098,.5881,1.428;1.9853,.504,.6434;.6663,1.1399,1.1;-2.7514,.3769,1.2562;-3.3558,.9834,1.6959;-2.2971,-.0648,1.9813; 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 386.6439946863 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 3.274e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.139,.521,-1.9935;-.1897,-.3858,-1.768;-.1046,.6727,-2.9119;1.873,.4513,-1.4928;.1945,-1.827,1.3352;.6421,-.9496,1.404;-.6803,1.9531,.257;-.469,1.5503,-.606;-.6066,-1.7347,1.8595;-1.4332,1.4273,.59;2.7446,.4145,-1.052;3.0888,1.309,-1.1345;-.6433,-1.9165,-1.2352;-.0214,-2.5052,-1.6747;-.351,-1.9114,-.2927;1.4098,.5881,1.428;1.9853,.504,.6434;.6663,1.1399,1.1;-2.7514,.3769,1.2562;-3.3558,.9834,1.6959;-2.2971,-.0648,1.9813; 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 1546 GEPOL Volume 826.2651 GEPOL Surface-area 683.7115 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00355656 386.64399469 -920.64755124 -1506.55039652 585.90284527 -0.07421346 -1064.69307733 530.68952077 2.00624477 35.000013500072 35.000013500072 70.000027000143 -35.081429018049 -3.124236889458 -38.205665907507 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 -530.4720 -530.2545 -530.0766 -530.0238 -530.0174 -529.7390 -529.7124 -30.5033 -30.4226 -30.1091 -30.0426 -29.7933 -29.5893 -29.3249 -16.1954 -16.0929 -15.8423 -15.7867 -15.7512 -15.6348 -15.4902 -13.1306 -12.9041 -12.6228 -12.2687 -12.1359 -11.9049 -11.5184 -10.2561 -10.1384 -9.9824 -9.9533 -9.8828 -9.7582 -9.6243 2.7351 3.7204 4.7180 4.9227 5.3755 5.9432 6.9436 7.6149 8.1523 8.6260 9.2918 9.4999 9.7165 9.8770 22.2182 22.5307 23.1814 23.4054 23.8948 24.3092 24.8184 25.2054 25.2699 26.0912 26.1980 26.5703 26.6949 27.0273 27.7529 27.7685 28.0957 28.7913 28.8790 29.2594 30.6557 30.9233 31.1528 31.7174 31.9170 32.0797 32.3407 32.6632 33.8521 34.2087 34.4906 36.1887 37.3092 38.7344 39.1450 46.9839 47.8516 48.0234 48.1373 48.2229 48.3301 48.4669 48.5004 48.6196 48.6657 48.7326 48.7876 48.8916 48.9728 49.0190 49.1502 49.2935 49.3538 49.5571 49.6408 50.9635 51.1677 51.5415 53.2806 54.0388 54.3497 54.9338 55.9718 65.1524 68.1467 68.8247 69.0284 69.6825 69.9795 71.0838 72.8170 73.8451 74.4170 74.8141 75.0928 75.4220 75.9335 687.1169 689.0931 689.5845 693.6374 695.1564 695.6143 696.6677 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 -0.901364 0.470703 0.468091 0.457131 -0.920641 0.455931 -0.948228 0.450452 0.461077 0.448370 -0.912806 0.457041 -0.915422 0.459640 0.461480 -0.947156 0.444060 0.443683 -0.873312 0.470533 0.470735 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 8.9014 0.5293 0.5319 0.5429 8.9206 0.5441 8.9482 0.5495 0.5389 0.5516 8.9128 0.5430 8.9154 0.5404 0.5385 8.9472 0.5559 0.5563 8.8733 0.5295 0.5293 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 -0.9014 0.4707 0.4681 0.4571 -0.9206 0.4559 -0.9482 0.4505 0.4611 0.4484 -0.9128 0.4570 -0.9154 0.4596 0.4615 -0.9472 0.4441 0.4437 -0.8733 0.4705 0.4707 1.6831 0.8031 0.7662 0.8148 1.6204 0.8229 1.5891 0.8196 0.7731 0.8233 1.6220 0.7755 1.6290 0.7727 0.8146 1.5926 0.8279 0.8332 1.6722 0.7632 0.7653 1.6831 0.8031 0.7662 0.8148 1.6204 0.8229 1.5891 0.8196 0.7731 0.8233 1.6220 0.7755 1.6290 0.7727 0.8146 1.5926 0.8279 0.8332 1.6722 0.7632 0.7653 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6254 0.7638 0.1315 0.1232 0.1746 0.6808 0.6460 0.7699 0.1659 0.1762 0.6952 0.6896 0.1597 0.1346 0.7772 0.1372 0.7738 0.6490 0.6930 0.6735 0.7647 0.7580 0 1 0 2 0 3 0 7 1 12 3 10 4 5 4 8 4 14 5 15 6 7 6 9 6 17 9 18 10 11 10 16 12 13 12 14 15 16 15 17 18 19 18 20 -0.007239137 -533.956047188339 -1.16419 -0.35652 -1.52070 0.22160 -0.13447 0.08713 -0.49784 -0.10448 -0.60233 1.63796 4.16338 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:.1426,.5214,-1.9961;-.1862,-.3851,-1.7705;-.1007,.6733,-2.9144;1.8706,.4518,-1.4937;.1928,-1.8239,1.3336;.6441,-.9477,1.4044;-.6799,1.9535,.257;-.4714,1.548,-.6051;-.6049,-1.7317,1.8637;-1.432,1.4295,.5944;2.7429,.4145,-1.0535;3.0877,1.3085,-1.1369;-.6432,-1.9128,-1.2343;-.0238,-2.5077,-1.6691;-.3552,-1.9029,-.2902;1.4141,.587,1.4289;1.9855,.5019,.6413;.6678,1.1351,1.1028;-2.7531,.3754,1.2544;-3.3575,.9803,1.6966;-2.3001,-.0718,1.9759; 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 386.6910439837 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 3.264e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1426,.5214,-1.9961;-.1862,-.3851,-1.7705;-.1007,.6733,-2.9144;1.8706,.4518,-1.4937;.1928,-1.8239,1.3336;.6441,-.9477,1.4044;-.6799,1.9535,.257;-.4714,1.548,-.6051;-.6049,-1.7317,1.8637;-1.432,1.4295,.5944;2.7429,.4145,-1.0535;3.0877,1.3085,-1.1369;-.6432,-1.9128,-1.2343;-.0238,-2.5077,-1.6691;-.3552,-1.9029,-.2902;1.4141,.587,1.4289;1.9855,.5019,.6413;.6678,1.1351,1.1028;-2.7531,.3754,1.2544;-3.3575,.9803,1.6966;-2.3001,-.0718,1.9759; 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 1543 GEPOL Volume 826.1657 GEPOL Surface-area 683.4484 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00352050 386.69104398 -920.69456449 -1506.63954454 585.94498006 -0.07423111 -1064.69239885 530.68887835 2.00624592 35.000010728449 35.000010728449 70.000021456898 -35.081505874363 -3.124265523244 -38.205771397607 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 -530.4703 -530.2564 -530.0683 -530.0174 -530.0135 -529.7471 -529.7127 -30.5035 -30.4231 -30.1067 -30.0417 -29.7902 -29.5847 -29.3305 -16.2023 -16.1010 -15.8446 -15.7810 -15.7492 -15.6353 -15.4951 -13.1292 -12.9037 -12.6229 -12.2700 -12.1330 -11.8963 -11.5163 -10.2563 -10.1392 -9.9799 -9.9508 -9.8801 -9.7577 -9.6316 2.7332 3.7224 4.7222 4.9218 5.3742 5.9354 6.9471 7.6249 8.1645 8.6395 9.2944 9.4909 9.7155 9.8900 22.2198 22.5321 23.1785 23.4035 23.9103 24.3116 24.8127 25.2144 25.2688 26.0901 26.2012 26.5601 26.6899 27.0220 27.7499 27.7662 28.0886 28.7920 28.8771 29.2747 30.6391 30.9329 31.1424 31.7217 31.9283 32.0744 32.3510 32.6657 33.8559 34.2113 34.4910 36.1956 37.3226 38.7520 39.1703 46.9955 47.8556 48.0278 48.1329 48.2298 48.3294 48.4635 48.4995 48.6187 48.6656 48.7350 48.7887 48.8961 48.9767 49.0192 49.1529 49.2989 49.3580 49.5577 49.6439 50.9750 51.1676 51.5364 53.2796 54.0471 54.3337 54.9251 55.9766 65.1708 68.1795 68.8412 69.0217 69.6775 69.9724 71.0581 72.8340 73.8833 74.4450 74.8158 75.0766 75.4030 75.9719 687.1249 689.0992 689.5890 693.6600 695.1643 695.6273 696.6625 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 -0.901366 0.470833 0.468113 0.457205 -0.920528 0.455944 -0.948171 0.450391 0.461114 0.448364 -0.913007 0.456963 -0.915674 0.459621 0.461491 -0.946841 0.444168 0.443643 -0.873448 0.470562 0.470623 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 8.9014 0.5292 0.5319 0.5428 8.9205 0.5441 8.9482 0.5496 0.5389 0.5516 8.9130 0.5430 8.9157 0.5404 0.5385 8.9468 0.5558 0.5564 8.8734 0.5294 0.5294 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 -0.9014 0.4708 0.4681 0.4572 -0.9205 0.4559 -0.9482 0.4504 0.4611 0.4484 -0.9130 0.4570 -0.9157 0.4596 0.4615 -0.9468 0.4442 0.4436 -0.8734 0.4706 0.4706 1.6831 0.8030 0.7662 0.8148 1.6207 0.8228 1.5889 0.8197 0.7731 0.8233 1.6218 0.7756 1.6285 0.7727 0.8147 1.5931 0.8279 0.8332 1.6719 0.7632 0.7655 1.6831 0.8030 0.7662 0.8148 1.6207 0.8228 1.5889 0.8197 0.7731 0.8233 1.6218 0.7756 1.6285 0.7727 0.8147 1.5931 0.8279 0.8332 1.6719 0.7632 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6252 0.7638 0.1322 0.1228 0.1747 0.6801 0.6456 0.7699 0.1664 0.1765 0.6956 0.6899 0.1590 0.1343 0.7773 0.1375 0.7738 0.6485 0.6927 0.6742 0.7646 0.7580 0 1 0 2 0 3 0 7 1 12 3 10 4 5 4 8 4 14 5 15 6 7 6 9 6 17 9 18 10 11 10 16 12 13 12 14 15 16 15 17 18 19 18 20 -0.007242040 -533.956008087356 -1.17232 -0.35566 -1.52797 0.20940 -0.13501 0.07439 -0.48354 -0.10270 -0.58624 1.63826 4.16414 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:.1444,.5219,-1.9968;-.1863,-.3837,-1.7694;-.0982,.6727,-2.9155;1.8691,.4509,-1.4951;.1944,-1.8231,1.3357;.6447,-.9461,1.4047;-.6815,1.9529,.2591;-.4682,1.5517,-.6037;-.6051,-1.7298,1.8624;-1.4329,1.4248,.5917;2.7415,.4138,-1.0544;3.0863,1.3079,-1.1383;-.6451,-1.9104,-1.2302;-.0275,-2.5032,-1.6698;-.3538,-1.903,-.2868;1.4159,.5851,1.4285;1.9879,.5008,.641;.6711,1.1352,1.103;-2.7563,.3715,1.2535;-3.3593,.9788,1.6938;-2.3013,-.0723,1.9759; 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 386.7072339367 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 3.267e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1444,.5219,-1.9968;-.1863,-.3837,-1.7694;-.0982,.6727,-2.9155;1.8691,.4509,-1.4951;.1944,-1.8231,1.3357;.6447,-.9461,1.4047;-.6815,1.9529,.2591;-.4682,1.5517,-.6037;-.6051,-1.7298,1.8624;-1.4329,1.4248,.5917;2.7415,.4138,-1.0544;3.0863,1.3079,-1.1383;-.6451,-1.9104,-1.2302;-.0275,-2.5032,-1.6698;-.3538,-1.903,-.2868;1.4159,.5851,1.4285;1.9879,.5008,.641;.6711,1.1352,1.103;-2.7563,.3715,1.2535;-3.3593,.9788,1.6938;-2.3013,-.0723,1.9759; 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 1545 GEPOL Volume 826.2007 GEPOL Surface-area 683.4321 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00355898 386.70723394 -920.71079292 -1506.66717548 585.95638255 -0.07425422 -1064.69182404 530.68826506 2.00624716 35.000008681335 35.000008681335 70.000017362669 -35.081402405043 -3.124264166386 -38.205666571429 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 -530.4640 -530.2501 -530.0675 -530.0237 -530.0166 -529.7508 -529.7189 -30.5012 -30.4209 -30.1088 -30.0411 -29.7888 -29.5852 -29.3341 -16.2000 -16.1012 -15.8486 -15.7860 -15.7478 -15.6361 -15.4969 -13.1247 -12.9026 -12.6222 -12.2689 -12.1337 -11.8992 -11.5159 -10.2546 -10.1364 -9.9790 -9.9526 -9.8785 -9.7624 -9.6339 2.7324 3.7220 4.7236 4.9235 5.3765 5.9317 6.9474 7.6229 8.1717 8.6396 9.2944 9.4809 9.7179 9.8869 22.2201 22.5259 23.1866 23.4042 23.9158 24.3153 24.8070 25.2156 25.2645 26.0851 26.2074 26.5504 26.6906 27.0295 27.7460 27.7582 28.0842 28.7911 28.8763 29.2683 30.6303 30.9432 31.1391 31.7245 31.9205 32.0723 32.3672 32.6636 33.8586 34.2104 34.4915 36.1967 37.3177 38.7488 39.1554 46.9930 47.8544 48.0304 48.1356 48.2351 48.3301 48.4651 48.4984 48.6195 48.6660 48.7331 48.7910 48.8950 48.9744 49.0176 49.1538 49.2976 49.3577 49.5565 49.6417 50.9730 51.1674 51.5306 53.2743 54.0384 54.3214 54.9418 55.9783 65.1696 68.1926 68.8616 69.0378 69.6638 69.9578 71.0384 72.8386 73.8983 74.4325 74.7859 75.0758 75.4182 75.9815 687.1254 689.0989 689.5848 693.6694 695.1667 695.6248 696.6556 -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 -0.901333 0.470843 0.468132 0.457312 -0.920760 0.456079 -0.947932 0.450226 0.461138 0.448319 -0.913249 0.456911 -0.915910 0.459529 0.461641 -0.946515 0.444295 0.443621 -0.873504 0.470458 0.470700 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 8.9013 0.5292 0.5319 0.5427 8.9208 0.5439 8.9479 0.5498 0.5389 0.5517 8.9132 0.5431 8.9159 0.5405 0.5384 8.9465 0.5557 0.5564 8.8735 0.5295 0.5293 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 -0.9013 0.4708 0.4681 0.4573 -0.9208 0.4561 -0.9479 0.4502 0.4611 0.4483 -0.9132 0.4569 -0.9159 0.4595 0.4616 -0.9465 0.4443 0.4436 -0.8735 0.4705 0.4707 1.6832 0.8030 0.7662 0.8147 1.6205 0.8226 1.5890 0.8198 0.7730 0.8234 1.6216 0.7756 1.6282 0.7728 0.8145 1.5936 0.8278 0.8331 1.6717 0.7633 0.7654 1.6832 0.8030 0.7662 0.8147 1.6205 0.8226 1.5890 0.8198 0.7730 0.8234 1.6216 0.7756 1.6282 0.7728 0.8145 1.5936 0.8278 0.8331 1.6717 0.7633 0.7654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6251 0.7637 0.1328 0.1224 0.1747 0.6794 0.6450 0.7698 0.1667 0.1769 0.6961 0.6901 0.1585 0.1341 0.7773 0.1378 0.7739 0.6480 0.6924 0.6746 0.7647 0.7579 0 1 0 2 0 3 0 7 1 12 3 10 4 5 4 8 4 14 5 15 6 7 6 9 6 17 9 18 10 11 10 16 12 13 12 14 15 16 15 17 18 19 18 20 -0.007243662 -533.956047738284 -1.16538 -0.35433 -1.51970 0.21749 -0.13307 0.08442 -0.49655 -0.10182 -0.59836 1.63544 4.15696 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:.1467,.5226,-1.9981;-.1839,-.3831,-1.7701;-.0954,.6732,-2.917;1.8678,.451,-1.4964;.196,-1.8216,1.3362;.6464,-.9448,1.4059;-.6805,1.9525,.26;-.4696,1.5512,-.603;-.6014,-1.7301,1.866;-1.4334,1.427,.5929;2.7401,.4131,-1.055;3.0862,1.3067,-1.1395;-.6473,-1.9061,-1.2265;-.0348,-2.5022,-1.6686;-.3529,-1.9016,-.2837;1.418,.583,1.4275;1.9912,.5006,.6404;.6756,1.1371,1.1034;-2.7581,.3725,1.2503;-3.3632,.9752,1.6937;-2.3074,-.0797,1.9709; 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 386.7754730166 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 3.263e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1467,.5226,-1.9981;-.1839,-.3831,-1.7701;-.0954,.6732,-2.917;1.8678,.451,-1.4964;.196,-1.8216,1.3362;.6464,-.9448,1.4059;-.6805,1.9525,.26;-.4696,1.5512,-.603;-.6014,-1.7301,1.866;-1.4334,1.427,.5929;2.7401,.4131,-1.055;3.0862,1.3067,-1.1395;-.6473,-1.9061,-1.2265;-.0348,-2.5022,-1.6686;-.3529,-1.9016,-.2837;1.418,.583,1.4275;1.9912,.5006,.6404;.6756,1.1371,1.1034;-2.7581,.3725,1.2503;-3.3632,.9752,1.6937;-2.3074,-.0797,1.9709; 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 1546 GEPOL Volume 826.0478 GEPOL Surface-area 683.1608 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00357302 386.77547302 -920.77904603 -1506.82320180 586.04415577 -0.07410982 -1064.69268285 530.68910983 2.00624558 35.000009272988 35.000009272988 70.000018545976 -35.081555408916 -3.124337557973 -38.205892966889 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 -530.4634 -530.2548 -530.0638 -530.0157 -530.0126 -529.7518 -529.7189 -30.4988 -30.4187 -30.1090 -30.0394 -29.7863 -29.5836 -29.3349 -16.2013 -16.0969 -15.8473 -15.7895 -15.7454 -15.6366 -15.4978 -13.1245 -12.9064 -12.6240 -12.2675 -12.1284 -11.8947 -11.5124 -10.2534 -10.1358 -9.9782 -9.9503 -9.8757 -9.7662 -9.6311 2.7348 3.7227 4.7256 4.9235 5.3763 5.9291 6.9502 7.6268 8.1774 8.6475 9.2974 9.4774 9.7281 9.8953 22.2166 22.5173 23.1841 23.4053 23.9235 24.3133 24.7998 25.2195 25.2614 26.0809 26.2087 26.5434 26.6889 27.0306 27.7443 27.7600 28.0830 28.7842 28.8904 29.2691 30.6222 30.9495 31.1316 31.7210 31.9244 32.0698 32.3889 32.6577 33.8610 34.2211 34.4968 36.2015 37.2943 38.7459 39.1299 46.9967 47.8567 48.0328 48.1339 48.2376 48.3332 48.4687 48.4975 48.6192 48.6644 48.7343 48.7919 48.8913 48.9760 49.0155 49.1535 49.2967 49.3569 49.5546 49.6351 50.9792 51.1850 51.5319 53.2779 54.0410 54.3108 54.9420 55.9636 65.1685 68.2090 68.8880 69.0627 69.6568 69.9521 71.0390 72.8277 73.9167 74.4396 74.7705 75.0959 75.4425 76.0224 687.1297 689.1049 689.5807 693.6860 695.1732 695.6309 696.6576 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 -0.901397 0.470904 0.468166 0.457414 -0.920885 0.456231 -0.947778 0.450170 0.461102 0.448246 -0.913457 0.456851 -0.916098 0.459477 0.461726 -0.946367 0.444454 0.443661 -0.873530 0.470411 0.470697 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 8.9014 0.5291 0.5318 0.5426 8.9209 0.5438 8.9478 0.5498 0.5389 0.5518 8.9135 0.5431 8.9161 0.5405 0.5383 8.9464 0.5555 0.5563 8.8735 0.5296 0.5293 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 -0.9014 0.4709 0.4682 0.4574 -0.9209 0.4562 -0.9478 0.4502 0.4611 0.4482 -0.9135 0.4569 -0.9161 0.4595 0.4617 -0.9464 0.4445 0.4437 -0.8735 0.4704 0.4707 1.6832 0.8029 0.7662 0.8147 1.6204 0.8225 1.5890 0.8198 0.7731 0.8235 1.6215 0.7756 1.6280 0.7728 0.8145 1.5939 0.8277 0.8330 1.6717 0.7633 0.7655 1.6832 0.8029 0.7662 0.8147 1.6204 0.8225 1.5890 0.8198 0.7731 0.8235 1.6215 0.7756 1.6280 0.7728 0.8145 1.5939 0.8277 0.8330 1.6717 0.7633 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6249 0.7637 0.1334 0.1220 0.1748 0.6788 0.6445 0.7698 0.1671 0.1773 0.6965 0.6903 0.1581 0.1340 0.7773 0.1381 0.7739 0.6476 0.6920 0.6749 0.7648 0.7579 0 1 0 2 0 3 0 7 1 12 3 10 4 5 4 8 4 14 5 15 6 7 6 9 6 17 9 18 10 11 10 16 12 13 12 14 15 16 15 17 18 19 18 20 -0.007242564 -533.956042859541 -1.16910 -0.35465 -1.52375 0.20672 -0.13266 0.07405 -0.49451 -0.10052 -0.59502 1.63749 4.16216 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:.1477,.5232,-1.9981;-.186,-.3811,-1.7691;-.0945,.6737,-2.9171;1.8681,.4505,-1.4962;.197,-1.8211,1.3357;.6499,-.9456,1.4063;-.6812,1.9517,.2615;-.4679,1.5526,-.6021;-.5984,-1.7293,1.8686;-1.4342,1.4244,.5913;2.7407,.4127,-1.0555;3.0865,1.3064,-1.14;-.6484,-1.9041,-1.2263;-.0359,-2.5025,-1.6653;-.3555,-1.8977,-.2832;1.4201,.5836,1.4271;1.9902,.4994,.638;.6746,1.1342,1.1042;-2.761,.37,1.2483;-3.3633,.9754,1.6921;-2.3084,-.08,1.969; 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 386.7697644808 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 3.261e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1477,.5232,-1.9981;-.186,-.3811,-1.7691;-.0945,.6737,-2.9171;1.8681,.4505,-1.4962;.197,-1.8211,1.3357;.6499,-.9456,1.4063;-.6812,1.9517,.2615;-.4679,1.5526,-.6021;-.5984,-1.7293,1.8686;-1.4342,1.4244,.5913;2.7407,.4127,-1.0555;3.0865,1.3064,-1.14;-.6484,-1.9041,-1.2263;-.0359,-2.5025,-1.6653;-.3555,-1.8977,-.2832;1.4201,.5836,1.4271;1.9902,.4994,.638;.6746,1.1342,1.1042;-2.761,.37,1.2483;-3.3633,.9754,1.6921;-2.3084,-.08,1.969; 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 1547 GEPOL Volume 826.0488 GEPOL Surface-area 683.1742 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00357638 386.76976448 -920.77334086 -1506.80207669 586.02873583 -0.07415450 -1064.69175001 530.68817363 2.00624737 35.000006132251 35.000006132251 70.000012264502 -35.081490542003 -3.124325249243 -38.205815791246 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 -530.4656 -530.2526 -530.0702 -530.0170 -530.0166 -529.7460 -529.7163 -30.4997 -30.4201 -30.1094 -30.0406 -29.7868 -29.5843 -29.3341 -16.2021 -16.0956 -15.8471 -15.7896 -15.7474 -15.6348 -15.4982 -13.1263 -12.9056 -12.6246 -12.2691 -12.1305 -11.8960 -11.5131 -10.2543 -10.1368 -9.9785 -9.9517 -9.8768 -9.7620 -9.6332 2.7334 3.7233 4.7269 4.9217 5.3752 5.9278 6.9472 7.6283 8.1791 8.6441 9.2988 9.4779 9.7231 9.8944 22.2104 22.5195 23.1812 23.4010 23.9256 24.3108 24.8002 25.2165 25.2623 26.0801 26.2097 26.5465 26.6927 27.0342 27.7432 27.7596 28.0809 28.7876 28.8847 29.2737 30.6218 30.9530 31.1320 31.7221 31.9284 32.0633 32.3807 32.6593 33.8644 34.2159 34.4963 36.2041 37.3100 38.7392 39.1552 46.9955 47.8530 48.0321 48.1341 48.2338 48.3318 48.4689 48.4980 48.6201 48.6635 48.7345 48.7910 48.8931 48.9770 49.0161 49.1535 49.2958 49.3555 49.5544 49.6387 50.9804 51.1801 51.5353 53.2696 54.0386 54.3109 54.9463 55.9716 65.1668 68.2106 68.8787 69.0508 69.6652 69.9502 71.0310 72.8263 73.9211 74.4481 74.7710 75.0990 75.4310 76.0180 687.1289 689.1027 689.5812 693.6907 695.1692 695.6302 696.6601 -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 -0.901467 0.470929 0.468169 0.457531 -0.920900 0.456286 -0.947548 0.450076 0.461120 0.448210 -0.913573 0.456847 -0.916144 0.459524 0.461742 -0.946454 0.444535 0.443635 -0.873585 0.470383 0.470684 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 8.9015 0.5291 0.5318 0.5425 8.9209 0.5437 8.9475 0.5499 0.5389 0.5518 8.9136 0.5432 8.9161 0.5405 0.5383 8.9465 0.5555 0.5564 8.8736 0.5296 0.5293 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 -0.9015 0.4709 0.4682 0.4575 -0.9209 0.4563 -0.9475 0.4501 0.4611 0.4482 -0.9136 0.4568 -0.9161 0.4595 0.4617 -0.9465 0.4445 0.4436 -0.8736 0.4704 0.4707 1.6831 0.8029 0.7662 0.8146 1.6204 0.8224 1.5892 0.8198 0.7730 0.8235 1.6215 0.7756 1.6280 0.7728 0.8145 1.5939 0.8277 0.8330 1.6716 0.7633 0.7655 1.6831 0.8029 0.7662 0.8146 1.6204 0.8224 1.5892 0.8198 0.7730 0.8235 1.6215 0.7756 1.6280 0.7728 0.8145 1.5939 0.8277 0.8330 1.6716 0.7633 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6248 0.7637 0.1336 0.1218 0.1749 0.6785 0.6444 0.7698 0.1671 0.1773 0.6967 0.6905 0.1578 0.1339 0.7773 0.1384 0.7739 0.6475 0.6917 0.6751 0.7648 0.7580 0 1 0 2 0 3 0 7 1 12 3 10 4 5 4 8 4 14 5 15 6 7 6 9 6 17 9 18 10 11 10 16 12 13 12 14 15 16 15 17 18 19 18 20 -0.007244158 -533.956048362892 -1.16901 -0.35455 -1.52356 0.20677 -0.13225 0.07451 -0.49025 -0.10060 -0.59084 1.63581 4.15790 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:.1477,.5232,-1.9981;-.186,-.3811,-1.7691;-.0945,.6737,-2.9171;1.8681,.4505,-1.4962;.197,-1.8211,1.3357;.6499,-.9456,1.4063;-.6812,1.9517,.2615;-.4679,1.5526,-.6021;-.5984,-1.7293,1.8686;-1.4342,1.4244,.5913;2.7407,.4127,-1.0555;3.0865,1.3064,-1.14;-.6484,-1.9041,-1.2263;-.0359,-2.5025,-1.6653;-.3555,-1.8977,-.2832;1.4201,.5836,1.4271;1.9902,.4994,.638;.6746,1.1342,1.1042;-2.761,.37,1.2483;-3.3633,.9754,1.6921;-2.3084,-.08,1.969; 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 386.7697644808 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 3.261e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1477,.5232,-1.9981;-.186,-.3811,-1.7691;-.0945,.6737,-2.9171;1.8681,.4505,-1.4962;.197,-1.8211,1.3357;.6499,-.9456,1.4063;-.6812,1.9517,.2615;-.4679,1.5526,-.6021;-.5984,-1.7293,1.8686;-1.4342,1.4244,.5913;2.7407,.4127,-1.0555;3.0865,1.3064,-1.14;-.6484,-1.9041,-1.2263;-.0359,-2.5025,-1.6653;-.3555,-1.8977,-.2832;1.4201,.5836,1.4271;1.9902,.4994,.638;.6746,1.1342,1.1042;-2.761,.37,1.2483;-3.3633,.9754,1.6921;-2.3084,-.08,1.969; 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 1547 GEPOL Volume 826.0488 GEPOL Surface-area 683.1742 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00360740 386.76976448 -920.77337188 -1506.80215542 586.02878353 -0.07415162 -1064.69199824 530.68839084 2.00624701 35.000006152420 35.000006152420 70.000012304840 -35.081445922307 -3.124322335679 -38.205768257986 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 -530.4656 -530.2547 -530.0637 -530.0171 -530.0140 -529.7535 -529.7208 -30.4997 -30.4199 -30.1093 -30.0406 -29.7870 -29.5842 -29.3358 -16.2024 -16.0955 -15.8455 -15.7897 -15.7471 -15.6354 -15.5000 -13.1261 -12.9058 -12.6247 -12.2697 -12.1308 -11.8961 -11.5135 -10.2543 -10.1371 -9.9771 -9.9513 -9.8761 -9.7640 -9.6351 2.7334 3.7232 4.7269 4.9217 5.3752 5.9275 6.9472 7.6281 8.1791 8.6446 9.2984 9.4773 9.7229 9.8948 22.2103 22.5195 23.1810 23.4009 23.9258 24.3107 24.8001 25.2162 25.2620 26.0801 26.2096 26.5463 26.6925 27.0341 27.7432 27.7594 28.0810 28.7874 28.8843 29.2736 30.6212 30.9525 31.1313 31.7218 31.9289 32.0632 32.3812 32.6596 33.8645 34.2156 34.4961 36.2040 37.3094 38.7387 39.1541 46.9953 47.8529 48.0325 48.1334 48.2348 48.3314 48.4689 48.4979 48.6197 48.6632 48.7349 48.7913 48.8929 48.9771 49.0154 49.1531 49.2961 49.3555 49.5540 49.6377 50.9806 51.1795 51.5352 53.2700 54.0381 54.3104 54.9461 55.9715 65.1669 68.2108 68.8798 69.0508 69.6642 69.9499 71.0302 72.8264 73.9213 74.4481 74.7706 75.0985 75.4305 76.0184 687.1284 689.1032 689.5812 693.6908 695.1678 695.6309 696.6565 -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 -0.901500 0.470947 0.468176 0.457568 -0.920924 0.456333 -0.947498 0.450087 0.461124 0.448157 -0.913586 0.456831 -0.916126 0.459505 0.461727 -0.946500 0.444559 0.443643 -0.873557 0.470368 0.470666 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 8.9015 0.5291 0.5318 0.5424 8.9209 0.5437 8.9475 0.5499 0.5389 0.5518 8.9136 0.5432 8.9161 0.5405 0.5383 8.9465 0.5554 0.5564 8.8736 0.5296 0.5293 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 -0.9015 0.4709 0.4682 0.4576 -0.9209 0.4563 -0.9475 0.4501 0.4611 0.4482 -0.9136 0.4568 -0.9161 0.4595 0.4617 -0.9465 0.4446 0.4436 -0.8736 0.4704 0.4707 1.6831 0.8029 0.7662 0.8146 1.6204 0.8224 1.5892 0.8198 0.7730 0.8235 1.6215 0.7757 1.6280 0.7728 0.8145 1.5938 0.8277 0.8330 1.6716 0.7633 0.7655 1.6831 0.8029 0.7662 0.8146 1.6204 0.8224 1.5892 0.8198 0.7730 0.8235 1.6215 0.7757 1.6280 0.7728 0.8145 1.5938 0.8277 0.8330 1.6716 0.7633 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6247 0.7637 0.1337 0.1217 0.1749 0.6784 0.6443 0.7698 0.1672 0.1773 0.6968 0.6905 0.1578 0.1339 0.7774 0.1385 0.7739 0.6475 0.6915 0.6752 0.7648 0.7580 0 1 0 2 0 3 0 7 1 12 3 10 4 5 4 8 4 14 5 15 6 7 6 9 6 17 9 18 10 11 10 16 12 13 12 14 15 16 15 17 18 19 18 20 -0.007244158 -533.956079390236 -1.16901 -0.35440 -1.52341 0.20677 -0.13207 0.07470 -0.49025 -0.10077 -0.59102 1.63574 4.15773