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:-.7166,.8929,-1.5791;-.6348,1.6356,-.9227;-1.3146,1.2068,-2.2586;3.0605,-1.4047,.47;.1426,-2.6326,.8983;.0079,-3.5282,.5865;-1.7699,-.7325,.477;-1.4177,-.3113,-.3224;.9976,-2.3368,.5217;-1.1359,-1.4387,.7052;2.4778,-1.7899,-.1861;2.2845,-1.076,-.8299;1.8811,.1745,-1.9525;1.9447,-.1343,-2.8575;.9453,.4201,-1.8083;-1.5266,1.2858,2.17;-2.401,1.4732,2.5131;-1.6224,.4658,1.6183;-.502,2.787,.2409;.4104,2.9494,.4862;-.9069,2.3144,1.0107; 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 373.0621898339 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 2.972e-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 0.013 sec Total time needed 0.018 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:-.7166,.8929,-1.5791;-.6348,1.6356,-.9227;-1.3146,1.2068,-2.2586;3.0605,-1.4047,.47;.1426,-2.6326,.8983;.0079,-3.5282,.5865;-1.7699,-.7325,.477;-1.4177,-.3113,-.3224;.9976,-2.3368,.5217;-1.1359,-1.4387,.7052;2.4778,-1.7899,-.1861;2.2845,-1.076,-.8299;1.8811,.1745,-1.9525;1.9447,-.1343,-2.8575;.9453,.4201,-1.8083;-1.5266,1.2858,2.17;-2.401,1.4732,2.5131;-1.6224,.4658,1.6183;-.502,2.787,.2409;.4104,2.9494,.4862;-.9069,2.3144,1.0107; 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 815.8577 GEPOL Surface-area 671.2473 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00279791 373.06218983 -907.06498775 -1479.81894329 572.75395555 -0.05614494 -1064.77213585 530.76933794 2.00609202 35.000001054732 35.000001054732 70.000002109464 -35.098547698926 -3.128397533844 -38.226945232770 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 -530.2338 -530.0297 -530.0247 -529.9674 -529.9251 -529.8839 -529.7495 -30.5097 -30.2372 -30.1255 -29.9029 -29.8348 -29.5929 -29.3940 -16.3433 -16.1242 -15.9400 -15.8946 -15.8644 -15.7861 -15.6774 -13.3473 -13.0350 -12.5083 -12.2827 -11.7854 -11.6263 -11.1723 -10.1873 -9.9954 -9.9516 -9.9272 -9.9170 -9.9035 -9.7099 3.2928 4.1820 4.5139 4.9803 5.2729 5.5125 6.6326 8.0634 8.4298 8.8209 9.4242 9.5393 10.1891 10.2846 22.6020 22.8802 23.3452 23.6655 23.7999 24.1373 24.3891 24.9160 25.4985 25.5845 25.8266 25.9574 26.7112 27.0221 27.3179 27.4970 28.1547 28.4343 29.0108 29.1017 30.4718 31.5148 31.9482 32.1476 32.3090 32.5162 32.8449 33.2684 33.6782 33.9810 34.1353 34.8404 36.0673 37.5569 39.1887 46.7007 47.1141 48.1376 48.3150 48.4011 48.5141 48.5576 48.5821 48.6692 48.6934 48.7190 48.7973 48.8161 48.8372 48.9682 49.0880 49.2613 49.4290 49.4642 49.6808 50.8605 52.5075 53.3287 53.3942 53.7122 54.0469 54.3952 55.1526 68.4262 69.0529 69.2206 69.4060 69.6086 70.4374 70.7681 74.6973 74.9814 75.3985 75.6065 76.0310 76.1567 76.3180 687.1713 688.4134 692.8541 693.7884 695.2412 695.3510 696.6895 -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 -0.906011 0.473778 0.468009 0.458452 -0.924512 0.456959 -0.948752 0.449712 0.460088 0.459164 -0.920719 0.462666 -0.917814 0.460228 0.466552 -0.925048 0.458034 0.462454 -0.918521 0.460713 0.464568 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 8.9060 0.5262 0.5320 0.5415 8.9245 0.5430 8.9488 0.5503 0.5399 0.5408 8.9207 0.5373 8.9178 0.5398 0.5334 8.9250 0.5420 0.5375 8.9185 0.5393 0.5354 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 -0.9060 0.4738 0.4680 0.4585 -0.9245 0.4570 -0.9488 0.4497 0.4601 0.4592 -0.9207 0.4627 -0.9178 0.4602 0.4666 -0.9250 0.4580 0.4625 -0.9185 0.4607 0.4646 1.6771 0.7994 0.7663 0.7740 1.6075 0.7756 1.5939 0.8197 0.8162 0.8169 1.6172 0.8132 1.6222 0.7729 0.8069 1.6146 0.7751 0.8138 1.6261 0.7722 0.8117 1.6771 0.7994 0.7663 0.7740 1.6075 0.7756 1.5939 0.8197 0.8162 0.8169 1.6172 0.8132 1.6222 0.7729 0.8069 1.6146 0.7751 0.8138 1.6261 0.7722 0.8117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6130 0.7641 0.1206 0.1404 0.1823 0.7748 0.7757 0.6580 0.1449 0.6972 0.6719 0.1787 0.1572 0.6562 0.1567 0.7732 0.6639 0.7748 0.6340 0.1731 0.7727 0.6378 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006492931 -533.954014840957 0.20413 0.07152 0.27564 0.22079 0.14303 0.36382 -1.01937 -0.16833 -1.18770 1.27239 3.23416 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:-.7131,.8864,-1.5503;-.6264,1.6532,-.9224;-1.2899,1.1909,-2.2586;3.0422,-1.4025,.4691;.1674,-2.6365,.9458;-.0053,-3.5087,.5746;-1.7811,-.7622,.4834;-1.4642,-.2931,-.3103;1.0013,-2.3324,.5217;-1.1069,-1.4517,.663;2.478,-1.7979,-.2015;2.2727,-1.0732,-.8333;1.8862,.1839,-1.9537;1.9722,-.1498,-2.8512;.9398,.4182,-1.8541;-1.5131,1.2622,2.1921;-2.3941,1.4977,2.5014;-1.6466,.4693,1.6081;-.5213,2.8085,.2562;.4059,2.9453,.4748;-.8998,2.3132,1.026; 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 372.0705689335 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 3.087e-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 0.014 sec Total time needed 0.019 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:-.7131,.8864,-1.5503;-.6264,1.6532,-.9224;-1.2899,1.1909,-2.2586;3.0422,-1.4025,.4691;.1674,-2.6365,.9458;-.0053,-3.5087,.5746;-1.7811,-.7622,.4834;-1.4642,-.2931,-.3103;1.0013,-2.3324,.5217;-1.1069,-1.4517,.663;2.478,-1.7979,-.2015;2.2727,-1.0732,-.8333;1.8862,.1839,-1.9537;1.9722,-.1498,-2.8512;.9398,.4182,-1.8541;-1.5131,1.2622,2.1921;-2.3941,1.4977,2.5014;-1.6466,.4693,1.6081;-.5213,2.8085,.2562;.4059,2.9453,.4748;-.8998,2.3132,1.026; 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 819.0724 GEPOL Surface-area 673.9907 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00458583 372.07056893 -906.07515477 -1477.80079490 571.72564013 -0.05859564 -1064.69587789 530.69129205 2.00624335 35.000008360671 35.000008360671 70.000016721341 -35.086281971799 -3.127132175839 -38.213414147638 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 -530.2748 -530.0686 -530.0443 -529.9837 -529.9632 -529.9313 -529.7727 -30.4899 -30.2205 -30.0969 -29.8814 -29.8130 -29.5745 -29.3619 -16.2522 -16.0367 -15.8786 -15.8205 -15.7945 -15.7517 -15.6162 -13.3020 -13.0181 -12.5206 -12.2779 -11.8772 -11.6833 -11.2642 -10.1890 -9.9974 -9.9517 -9.9264 -9.9058 -9.8807 -9.7225 3.2625 4.1389 4.4760 4.9392 5.2336 5.4784 6.5882 8.0092 8.3363 8.7565 9.3610 9.4806 10.0901 10.2361 22.5187 22.9375 23.4560 23.5989 23.7351 24.1207 24.3824 24.9262 25.5478 25.5829 25.7856 25.9958 26.8688 27.0018 27.3562 27.5530 28.2042 28.4527 28.9870 29.0654 30.5091 31.4995 31.7514 32.0058 32.1485 32.4121 32.7326 33.1034 33.6462 33.9347 34.0471 34.7759 36.0056 37.6337 39.3597 46.7172 47.1217 48.1390 48.2932 48.3908 48.4809 48.5633 48.5782 48.6689 48.6758 48.7156 48.7391 48.8059 48.8577 48.9758 49.0763 49.2622 49.3530 49.4360 49.6051 50.7786 52.3247 53.3120 53.3872 53.7105 53.9050 54.3021 55.2651 68.3013 68.9398 69.0697 69.2079 69.4443 70.3069 70.7450 74.5158 74.7734 75.1236 75.3558 75.5943 75.9030 76.0943 687.0967 688.3340 692.7584 693.7670 695.2632 695.3958 696.6881 -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 -0.902137 0.472965 0.468315 0.458310 -0.921720 0.456569 -0.950159 0.450030 0.459871 0.455903 -0.919956 0.462133 -0.916956 0.459839 0.465579 -0.923513 0.457719 0.460573 -0.916921 0.460583 0.462971 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 8.9021 0.5270 0.5317 0.5417 8.9217 0.5434 8.9502 0.5500 0.5401 0.5441 8.9200 0.5379 8.9170 0.5402 0.5344 8.9235 0.5423 0.5394 8.9169 0.5394 0.5370 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 -0.9021 0.4730 0.4683 0.4583 -0.9217 0.4566 -0.9502 0.4500 0.4599 0.4559 -0.9200 0.4621 -0.9170 0.4598 0.4656 -0.9235 0.4577 0.4606 -0.9169 0.4606 0.4630 1.6839 0.8002 0.7658 0.7740 1.6128 0.7758 1.5912 0.8192 0.8159 0.8200 1.6186 0.8136 1.6235 0.7730 0.8073 1.6163 0.7751 0.8159 1.6283 0.7721 0.8132 1.6839 0.8002 0.7658 0.7740 1.6128 0.7758 1.5912 0.8192 0.8159 0.8200 1.6186 0.8136 1.6235 0.7730 0.8073 1.6163 0.7751 0.8159 1.6283 0.7721 0.8132 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6154 0.7639 0.1225 0.1425 0.1815 0.7751 0.7766 0.6569 0.1501 0.6954 0.6705 0.1790 0.1585 0.6555 0.1580 0.7738 0.6632 0.7756 0.6360 0.1719 0.7730 0.6407 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006476983 -533.955820565923 0.16219 0.08353 0.24572 0.32293 0.15258 0.47552 -1.27769 -0.17620 -1.45388 1.54928 3.93796 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:-.7023,.8759,-1.5234;-.6435,1.6584,-.9116;-1.2513,1.165,-2.2643;3.0099,-1.3997,.4618;.1848,-2.6256,.9906;-.0296,-3.4678,.5573;-1.7893,-.7872,.4807;-1.4867,-.2845,-.3016;1.0056,-2.3214,.5354;-1.0827,-1.4556,.638;2.4688,-1.8076,-.2233;2.2585,-1.0764,-.8488;1.8989,.1939,-1.959;1.9777,-.1676,-2.8482;.9517,.4363,-1.8724;-1.5031,1.2393,2.2093;-2.3971,1.5084,2.465;-1.6356,.4507,1.6231;-.538,2.8319,.2703;.4019,2.9374,.4641;-.8943,2.3167,1.038; 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 371.5440149310 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 3.178e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7023,.8759,-1.5234;-.6435,1.6584,-.9116;-1.2513,1.165,-2.2643;3.0099,-1.3997,.4618;.1848,-2.6256,.9906;-.0296,-3.4678,.5573;-1.7893,-.7872,.4807;-1.4867,-.2845,-.3016;1.0056,-2.3214,.5354;-1.0827,-1.4556,.638;2.4688,-1.8076,-.2233;2.2585,-1.0764,-.8488;1.8989,.1939,-1.959;1.9777,-.1676,-2.8482;.9517,.4363,-1.8724;-1.5031,1.2393,2.2093;-2.3971,1.5084,2.465;-1.6356,.4507,1.6231;-.538,2.8319,.2703;.4019,2.9374,.4641;-.8943,2.3167,1.038; 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 1540 GEPOL Volume 821.3490 GEPOL Surface-area 675.9619 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00516940 371.54401493 -905.54918433 -1476.65890857 571.10972424 -0.06099372 -1064.63066393 530.62549453 2.00636923 35.000000113830 35.000000113830 70.000000227659 -35.075976838860 -3.126086854455 -38.202063693315 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 -530.3181 -530.0957 -530.0579 -530.0003 -529.9889 -529.9699 -529.7470 -30.4802 -30.2138 -30.0762 -29.8698 -29.7960 -29.5618 -29.3247 -16.1810 -15.9508 -15.8424 -15.7765 -15.7166 -15.6788 -15.5612 -13.2626 -13.0149 -12.5399 -12.2734 -11.9593 -11.7442 -11.3435 -10.1831 -10.0120 -9.9550 -9.9224 -9.8993 -9.8606 -9.7021 3.2288 4.1010 4.4351 4.9079 5.2010 5.4583 6.5640 7.9612 8.2437 8.6806 9.2967 9.4325 9.9908 10.1831 22.4518 22.9365 23.4612 23.5266 23.7095 24.1277 24.3791 24.9466 25.5291 25.6234 25.7907 26.0103 26.8953 27.0706 27.4144 27.5927 28.2487 28.4933 29.0115 29.0601 30.5808 31.4488 31.7157 31.8448 32.0293 32.3108 32.6482 32.9959 33.6342 33.8874 34.0484 34.7295 36.0926 37.7982 39.4524 46.7604 47.1611 48.1306 48.2584 48.3778 48.4084 48.5083 48.5679 48.6305 48.6978 48.7113 48.7365 48.8320 48.8879 49.0020 49.1011 49.2908 49.3315 49.4441 49.5916 50.6776 52.0582 53.2607 53.3936 53.6284 53.8390 54.2566 55.2851 68.1862 68.7343 68.8861 68.9762 69.1381 70.1074 70.7753 74.2460 74.5589 74.8736 75.1097 75.4440 75.6748 75.7645 687.0389 688.2874 692.6594 693.7337 695.2934 695.3872 696.6363 -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 -0.899098 0.471940 0.468697 0.458062 -0.919162 0.455722 -0.951491 0.449642 0.459430 0.453212 -0.919086 0.461569 -0.915777 0.459585 0.465072 -0.920965 0.457418 0.458566 -0.915105 0.460302 0.461468 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 8.8991 0.5281 0.5313 0.5419 8.9192 0.5443 8.9515 0.5504 0.5406 0.5468 8.9191 0.5384 8.9158 0.5404 0.5349 8.9210 0.5426 0.5414 8.9151 0.5397 0.5385 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 -0.8991 0.4719 0.4687 0.4581 -0.9192 0.4557 -0.9515 0.4496 0.4594 0.4532 -0.9191 0.4616 -0.9158 0.4596 0.4651 -0.9210 0.4574 0.4586 -0.9151 0.4603 0.4615 1.6891 0.8013 0.7653 0.7740 1.6173 0.7763 1.5889 0.8196 0.8159 0.8220 1.6205 0.8142 1.6257 0.7730 0.8075 1.6190 0.7751 0.8186 1.6305 0.7722 0.8143 1.6891 0.8013 0.7653 0.7740 1.6173 0.7763 1.5889 0.8196 0.8159 0.8220 1.6205 0.8142 1.6257 0.7730 0.8075 1.6190 0.7751 0.8186 1.6305 0.7722 0.8143 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6186 0.7636 0.1233 0.1434 0.1796 0.7754 0.7778 0.6560 0.1537 0.6950 0.6695 0.1776 0.1601 0.6547 0.1598 0.7741 0.6632 0.7762 0.6403 0.1697 0.7734 0.6446 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006484050 -533.956322801838 0.12055 0.09535 0.21590 0.38176 0.16614 0.54790 -1.46068 -0.18413 -1.64481 1.74706 4.44067 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:-.6935,.8696,-1.5131;-.636,1.655,-.9071;-1.2323,1.1572,-2.2604;2.992,-1.3998,.4545;.179,-2.6094,.9862;-.0262,-3.455,.5796;-1.7943,-.7939,.4712;-1.4812,-.2904,-.3035;1.0053,-2.3135,.5392;-1.087,-1.4565,.6363;2.4599,-1.8113,-.2353;2.2524,-1.0789,-.8608;1.9083,.1984,-1.9656;1.9728,-.1756,-2.8509;.9635,.4462,-1.8709;-1.5004,1.2302,2.2143;-2.3929,1.5049,2.459;-1.6332,.4435,1.6279;-.5471,2.8412,.2757;.3938,2.9376,.4642;-.8989,2.3209,1.0402; 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 371.8293312004 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 3.196e-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 0.017 sec Total time needed 0.022 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:-.6935,.8696,-1.5131;-.636,1.655,-.9071;-1.2323,1.1572,-2.2604;2.992,-1.3998,.4545;.179,-2.6094,.9862;-.0262,-3.455,.5796;-1.7943,-.7939,.4712;-1.4812,-.2904,-.3035;1.0053,-2.3135,.5392;-1.087,-1.4565,.6363;2.4599,-1.8113,-.2353;2.2524,-1.0789,-.8608;1.9083,.1984,-1.9656;1.9728,-.1756,-2.8509;.9635,.4462,-1.8709;-1.5004,1.2302,2.2143;-2.3929,1.5049,2.459;-1.6332,.4435,1.6279;-.5471,2.8412,.2757;.3938,2.9376,.4642;-.8989,2.3209,1.0402; 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 1542 GEPOL Volume 820.5092 GEPOL Surface-area 674.7261 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00543081 371.82933120 -905.83476201 -1477.17637432 571.34161230 -0.06117200 -1064.67963555 530.67420474 2.00627735 35.000000513597 35.000000513597 70.000001027194 -35.082182597667 -3.126554061872 -38.208736659539 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 -530.3339 -530.0973 -530.0620 -530.0018 -529.9921 -529.9506 -529.7102 -30.4999 -30.2331 -30.1109 -29.9032 -29.8118 -29.5879 -29.3460 -16.1854 -15.9451 -15.8555 -15.7811 -15.7535 -15.7175 -15.5815 -13.2660 -13.0274 -12.5581 -12.2818 -11.9697 -11.7731 -11.3559 -10.1890 -10.0198 -9.9610 -9.9242 -9.9062 -9.8746 -9.6898 3.2387 4.1204 4.4648 4.9369 5.2157 5.4855 6.6273 7.9673 8.2531 8.6940 9.2998 9.4613 9.9786 10.2285 22.4511 22.9295 23.4318 23.5313 23.7050 24.1415 24.3891 24.9678 25.5619 25.6285 25.8499 26.0136 26.9231 27.0665 27.4242 27.6235 28.2720 28.5302 29.0732 29.0875 30.6233 31.4743 31.7230 31.8409 32.0386 32.3317 32.6655 33.0191 33.6644 33.8846 34.0617 34.7748 36.1783 37.8575 39.5216 46.7952 47.1853 48.1043 48.2335 48.3512 48.3901 48.4937 48.5486 48.6108 48.6921 48.7034 48.7190 48.8100 48.8904 48.9797 49.1053 49.2929 49.3259 49.4492 49.5870 50.6392 52.0295 53.2425 53.4202 53.6137 53.8669 54.2682 55.2838 68.2563 68.7364 68.9591 69.0611 69.1764 70.0794 71.0399 74.2486 74.5127 75.0070 75.2050 75.5066 75.7299 75.7991 687.0662 688.3243 692.6415 693.7621 695.3361 695.3974 696.6499 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 -0.898209 0.471584 0.469071 0.458013 -0.920159 0.456325 -0.953198 0.449461 0.459855 0.453729 -0.918892 0.461381 -0.915348 0.459587 0.465163 -0.920422 0.457498 0.457826 -0.914443 0.460218 0.460960 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 8.8982 0.5284 0.5309 0.5420 8.9202 0.5437 8.9532 0.5505 0.5401 0.5463 8.9189 0.5386 8.9153 0.5404 0.5348 8.9204 0.5425 0.5422 8.9144 0.5398 0.5390 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 -0.8982 0.4716 0.4691 0.4580 -0.9202 0.4563 -0.9532 0.4495 0.4599 0.4537 -0.9189 0.4614 -0.9153 0.4596 0.4652 -0.9204 0.4575 0.4578 -0.9144 0.4602 0.4610 1.6906 0.8018 0.7649 0.7739 1.6164 0.7756 1.5870 0.8199 0.8160 0.8217 1.6211 0.8145 1.6267 0.7729 0.8074 1.6195 0.7749 0.8196 1.6313 0.7722 0.8149 1.6906 0.8018 0.7649 0.7739 1.6164 0.7756 1.5870 0.8199 0.8160 0.8217 1.6211 0.8145 1.6267 0.7729 0.8074 1.6195 0.7749 0.8196 1.6313 0.7722 0.8149 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6203 0.7633 0.1235 0.1433 0.1785 0.7754 0.7770 0.6551 0.1544 0.6954 0.6686 0.1765 0.1611 0.6543 0.1606 0.7742 0.6633 0.7762 0.6426 0.1681 0.7736 0.6468 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006495503 -533.956590240169 0.14019 0.10121 0.24140 0.37136 0.16626 0.53762 -1.43108 -0.19207 -1.62315 1.72683 4.38924 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:-.6782,.8618,-1.5054;-.6287,1.6462,-.9014;-1.2099,1.1454,-2.2555;2.9761,-1.3995,.4429;.1819,-2.5951,1.0036;-.0471,-3.4269,.5762;-1.7937,-.8033,.4619;-1.4676,-.3037,-.3067;1.0031,-2.3033,.5434;-1.0847,-1.4558,.647;2.4464,-1.8108,-.2463;2.247,-1.0795,-.8756;1.9221,.2022,-1.9779;1.9613,-.1843,-2.8588;.9815,.4546,-1.8601;-1.5013,1.2209,2.2191;-2.3898,1.4997,2.4548;-1.6341,.4365,1.6322;-.557,2.8479,.2804;.3819,2.943,.4657;-.9052,2.3247,1.0415; 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 372.0411351987 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 3.193e-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 0.004 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.6782,.8618,-1.5054;-.6287,1.6462,-.9014;-1.2099,1.1454,-2.2555;2.9761,-1.3995,.4429;.1819,-2.5951,1.0036;-.0471,-3.4269,.5762;-1.7937,-.8033,.4619;-1.4676,-.3037,-.3067;1.0031,-2.3033,.5434;-1.0847,-1.4558,.647;2.4464,-1.8108,-.2463;2.247,-1.0795,-.8756;1.9221,.2022,-1.9779;1.9613,-.1843,-2.8588;.9815,.4546,-1.8601;-1.5013,1.2209,2.2191;-2.3898,1.4997,2.4548;-1.6341,.4365,1.6322;-.557,2.8479,.2804;.3819,2.943,.4657;-.9052,2.3247,1.0415; 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 1541 GEPOL Volume 820.0660 GEPOL Surface-area 674.1692 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00556015 372.04113520 -906.04669535 -1477.51510398 571.46840862 -0.06159985 -1064.70837903 530.70281888 2.00622333 35.000000399952 35.000000399952 70.000000799904 -35.086243398788 -3.126831882283 -38.213075281071 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 -530.3259 -530.0848 -530.0637 -529.9976 -529.9696 -529.9588 -529.6744 -30.5261 -30.2493 -30.1282 -29.9248 -29.8308 -29.5993 -29.3594 -16.2082 -15.9521 -15.8685 -15.8019 -15.7448 -15.7169 -15.5954 -13.2601 -13.0339 -12.5690 -12.2821 -11.9924 -11.7914 -11.3797 -10.1959 -10.0279 -9.9652 -9.9261 -9.9100 -9.8637 -9.6783 3.2472 4.1326 4.4730 4.9605 5.2425 5.5047 6.6629 7.9756 8.2627 8.7072 9.2981 9.4825 9.9785 10.2671 22.4628 22.9228 23.4230 23.5042 23.7116 24.1614 24.4009 24.9894 25.5802 25.6422 25.8968 26.0164 26.9410 27.1034 27.4342 27.6497 28.2772 28.5657 29.1138 29.1483 30.6472 31.5032 31.7090 31.8588 32.0424 32.3327 32.6469 33.0709 33.7188 33.8965 34.0844 34.7576 36.2707 37.9351 39.6062 46.8480 47.2123 48.0804 48.2142 48.3271 48.3688 48.4712 48.5285 48.5993 48.6809 48.6987 48.7080 48.8048 48.8874 48.9792 49.1165 49.2972 49.3287 49.4530 49.5858 50.6094 51.9537 53.2316 53.4467 53.5780 53.9070 54.2799 55.3222 68.2685 68.7641 68.9853 69.0369 69.1957 70.1177 71.1915 74.3544 74.5333 75.0618 75.2304 75.4920 75.7437 75.9200 687.1084 688.3596 692.6500 693.7901 695.3733 695.4281 696.6585 -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 -0.897095 0.471217 0.469324 0.458063 -0.920013 0.456223 -0.954253 0.449110 0.460038 0.453496 -0.918794 0.461344 -0.915180 0.459608 0.465461 -0.919643 0.457407 0.456979 -0.913889 0.460143 0.460452 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 8.8971 0.5288 0.5307 0.5419 8.9200 0.5438 8.9543 0.5509 0.5400 0.5465 8.9188 0.5387 8.9152 0.5404 0.5345 8.9196 0.5426 0.5430 8.9139 0.5399 0.5395 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 -0.8971 0.4712 0.4693 0.4581 -0.9200 0.4562 -0.9543 0.4491 0.4600 0.4535 -0.9188 0.4613 -0.9152 0.4596 0.4655 -0.9196 0.4574 0.4570 -0.9139 0.4601 0.4605 1.6922 0.8025 0.7646 0.7737 1.6173 0.7756 1.5852 0.8204 0.8158 0.8222 1.6215 0.8147 1.6276 0.7729 0.8072 1.6200 0.7748 0.8207 1.6317 0.7722 0.8155 1.6922 0.8025 0.7646 0.7737 1.6173 0.7756 1.5852 0.8204 0.8158 0.8222 1.6215 0.8147 1.6276 0.7729 0.8072 1.6200 0.7748 0.8207 1.6317 0.7722 0.8155 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6226 0.7632 0.1231 0.1434 0.1770 0.7753 0.7771 0.6540 0.1560 0.6963 0.6677 0.1748 0.1620 0.6536 0.1617 0.7742 0.6630 0.7764 0.6454 0.1663 0.7738 0.6494 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006509962 -533.956741230097 0.11958 0.10701 0.22659 0.37471 0.17249 0.54720 -1.43616 -0.19859 -1.63475 1.73873 4.41950 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:-.6645,.8582,-1.4988;-.6317,1.6433,-.8958;-1.1884,1.1344,-2.2574;2.9666,-1.399,.4351;.184,-2.5864,1.0123;-.0568,-3.4119,.5813;-1.7959,-.8101,.4592;-1.4676,-.3072,-.3073;1.0009,-2.2955,.5426;-1.0809,-1.4552,.6532;2.4372,-1.8086,-.2547;2.2441,-1.0772,-.8861;1.932,.2043,-1.9901;1.9549,-.1893,-2.8681;.9926,.4546,-1.8554;-1.5036,1.2108,2.229;-2.3965,1.5046,2.4409;-1.6348,.4303,1.6378;-.5632,2.8512,.2889;.3774,2.9478,.4646;-.9015,2.3216,1.0498; 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 371.9904147194 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 3.197e-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 0.017 sec Total time needed 0.023 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:-.6645,.8582,-1.4988;-.6317,1.6433,-.8958;-1.1884,1.1344,-2.2574;2.9666,-1.399,.4351;.184,-2.5864,1.0123;-.0568,-3.4119,.5813;-1.7959,-.8101,.4592;-1.4676,-.3072,-.3073;1.0009,-2.2955,.5426;-1.0809,-1.4552,.6532;2.4372,-1.8086,-.2547;2.2441,-1.0772,-.8861;1.932,.2043,-1.9901;1.9549,-.1893,-2.8681;.9926,.4546,-1.8554;-1.5036,1.2108,2.229;-2.3965,1.5046,2.4409;-1.6348,.4303,1.6378;-.5632,2.8512,.2889;.3774,2.9478,.4646;-.9015,2.3216,1.0498; 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 1542 GEPOL Volume 820.3076 GEPOL Surface-area 674.4953 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00562590 371.99041472 -905.99604062 -1477.38803638 571.39199576 -0.06215060 -1064.70869055 530.70306465 2.00622299 34.999998617323 34.999998617323 69.999997234646 -35.085744614136 -3.126733057546 -38.212477671682 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 -530.3455 -530.0971 -530.0650 -530.0020 -529.9966 -529.9486 -529.6755 -30.5313 -30.2543 -30.1297 -29.9284 -29.8289 -29.6031 -29.3480 -16.2074 -15.9413 -15.8787 -15.8098 -15.7414 -15.7128 -15.5882 -13.2472 -13.0353 -12.5703 -12.2822 -11.9989 -11.8078 -11.3929 -10.2031 -10.0352 -9.9662 -9.9270 -9.9136 -9.8580 -9.6690 3.2400 4.1296 4.4669 4.9600 5.2327 5.5141 6.6590 7.9716 8.2491 8.6895 9.2853 9.4735 9.9620 10.2757 22.4622 22.9210 23.4235 23.4946 23.7238 24.1729 24.4012 24.9947 25.5779 25.6359 25.8997 26.0268 26.9489 27.1029 27.4253 27.6615 28.2654 28.5682 29.0876 29.1640 30.6317 31.5335 31.6665 31.8611 32.0524 32.3335 32.6285 33.0467 33.7459 33.8755 34.0813 34.7477 36.3187 37.9689 39.6063 46.8640 47.2217 48.0816 48.2087 48.3206 48.3603 48.4595 48.5271 48.5970 48.6850 48.7015 48.7113 48.7994 48.8901 48.9778 49.1265 49.3005 49.3325 49.4562 49.5886 50.5798 51.9123 53.2214 53.4388 53.5484 53.9289 54.2732 55.2955 68.2432 68.7313 68.9669 69.0401 69.1361 70.0822 71.1726 74.3267 74.5120 75.0407 75.1653 75.4695 75.7494 75.9369 687.0959 688.3699 692.6371 693.7707 695.3738 695.4482 696.6355 -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 -0.896603 0.471091 0.469727 0.458199 -0.919736 0.456152 -0.955152 0.448839 0.460233 0.453541 -0.918902 0.461388 -0.915254 0.459532 0.465716 -0.919436 0.457525 0.456576 -0.913697 0.460280 0.459980 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 8.8966 0.5289 0.5303 0.5418 8.9197 0.5438 8.9552 0.5512 0.5398 0.5465 8.9189 0.5386 8.9153 0.5405 0.5343 8.9194 0.5425 0.5434 8.9137 0.5397 0.5400 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 -0.8966 0.4711 0.4697 0.4582 -0.9197 0.4562 -0.9552 0.4488 0.4602 0.4535 -0.9189 0.4614 -0.9153 0.4595 0.4657 -0.9194 0.4575 0.4566 -0.9137 0.4603 0.4600 1.6931 0.8027 0.7642 0.7735 1.6181 0.7755 1.5840 0.8205 0.8156 0.8221 1.6215 0.8148 1.6279 0.7730 0.8070 1.6200 0.7747 0.8212 1.6316 0.7721 0.8158 1.6931 0.8027 0.7642 0.7735 1.6181 0.7755 1.5840 0.8205 0.8156 0.8221 1.6215 0.8148 1.6279 0.7730 0.8070 1.6200 0.7747 0.8212 1.6316 0.7721 0.8158 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6239 0.7628 0.1226 0.1439 0.1758 0.7752 0.7770 0.6531 0.1574 0.6970 0.6663 0.1741 0.1627 0.6529 0.1624 0.7742 0.6624 0.7764 0.6466 0.1653 0.7737 0.6508 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006514986 -533.956803359658 0.10536 0.11358 0.21894 0.38488 0.17418 0.55906 -1.46223 -0.20371 -1.66595 1.77084 4.50111 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:-.6534,.8558,-1.4943;-.6269,1.6425,-.8939;-1.1716,1.1282,-2.2588;2.9632,-1.3974,.4301;.1858,-2.5826,1.019;-.0651,-3.4029,.5831;-1.7963,-.8127,.4601;-1.4663,-.31,-.3067;.9978,-2.2893,.542;-1.0811,-1.4572,.6603;2.4302,-1.8043,-.2588;2.2439,-1.0741,-.8938;1.9381,.2038,-2.0027;1.9509,-.1942,-2.8783;.9991,.4514,-1.8558;-1.5098,1.2071,2.2329;-2.4013,1.5026,2.4401;-1.6379,.4277,1.6402;-.5664,2.852,.2943;.3743,2.9533,.4681;-.9031,2.321,1.0538; 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 371.9509226799 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 3.201e-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 0.012 sec Total time needed 0.018 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:-.6534,.8558,-1.4943;-.6269,1.6425,-.8939;-1.1716,1.1282,-2.2588;2.9632,-1.3974,.4301;.1858,-2.5826,1.019;-.0651,-3.4029,.5831;-1.7963,-.8127,.4601;-1.4663,-.31,-.3067;.9978,-2.2893,.542;-1.0811,-1.4572,.6603;2.4302,-1.8043,-.2588;2.2439,-1.0741,-.8938;1.9381,.2038,-2.0027;1.9509,-.1942,-2.8783;.9991,.4514,-1.8558;-1.5098,1.2071,2.2329;-2.4013,1.5026,2.4401;-1.6379,.4277,1.6402;-.5664,2.852,.2943;.3743,2.9533,.4681;-.9031,2.321,1.0538; 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 1539 GEPOL Volume 820.3833 GEPOL Surface-area 674.6353 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00564867 371.95092268 -905.95657135 -1477.30071114 571.34413979 -0.06229396 -1064.70658417 530.70093550 2.00622707 34.999999198269 34.999999198269 69.999998396539 -35.085607201534 -3.126725735588 -38.212332937122 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 -530.3600 -530.0979 -530.0605 -530.0058 -529.9864 -529.9439 -529.6658 -30.5333 -30.2536 -30.1316 -29.9273 -29.8286 -29.6012 -29.3380 -16.2065 -15.9452 -15.8879 -15.8238 -15.7474 -15.7185 -15.5842 -13.2393 -13.0311 -12.5666 -12.2740 -12.0004 -11.8037 -11.3920 -10.2079 -10.0367 -9.9648 -9.9273 -9.9147 -9.8500 -9.6625 3.2385 4.1309 4.4677 4.9619 5.2332 5.5166 6.6581 7.9743 8.2415 8.6877 9.2877 9.4647 9.9600 10.2788 22.4675 22.9263 23.4306 23.4904 23.7368 24.1846 24.4009 24.9933 25.5714 25.6302 25.9050 26.0261 26.9472 27.1051 27.4117 27.6671 28.2551 28.5586 29.0644 29.1586 30.6108 31.5404 31.6645 31.8710 32.0579 32.3373 32.6247 33.0329 33.7606 33.8777 34.0891 34.7305 36.3335 37.9767 39.5906 46.8736 47.2293 48.0841 48.2143 48.3237 48.3597 48.4509 48.5316 48.6017 48.6849 48.7011 48.7181 48.7975 48.8918 48.9757 49.1346 49.3002 49.3372 49.4607 49.5957 50.5831 51.8954 53.2173 53.4344 53.5357 53.9380 54.2627 55.2783 68.2324 68.7250 68.9732 69.0497 69.1513 70.0593 71.1245 74.2983 74.5367 75.0509 75.1681 75.4820 75.7386 75.9560 687.0988 688.3727 692.6319 693.7617 695.3734 695.4587 696.6281 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 -0.896401 0.471137 0.469977 0.458318 -0.919629 0.456166 -0.955098 0.448706 0.460363 0.453461 -0.919087 0.461422 -0.915405 0.459421 0.465857 -0.919581 0.457370 0.456434 -0.913665 0.460382 0.459852 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 8.8964 0.5289 0.5300 0.5417 8.9196 0.5438 8.9551 0.5513 0.5396 0.5465 8.9191 0.5386 8.9154 0.5406 0.5341 8.9196 0.5426 0.5436 8.9137 0.5396 0.5401 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 -0.8964 0.4711 0.4700 0.4583 -0.9196 0.4562 -0.9551 0.4487 0.4604 0.4535 -0.9191 0.4614 -0.9154 0.4594 0.4659 -0.9196 0.4574 0.4564 -0.9137 0.4604 0.4599 1.6935 0.8028 0.7640 0.7734 1.6184 0.7755 1.5840 0.8205 0.8155 0.8222 1.6213 0.8149 1.6279 0.7731 0.8068 1.6195 0.7748 0.8214 1.6313 0.7720 0.8160 1.6935 0.8028 0.7640 0.7734 1.6184 0.7755 1.5840 0.8205 0.8155 0.8222 1.6213 0.8149 1.6279 0.7731 0.8068 1.6195 0.7748 0.8214 1.6313 0.7720 0.8160 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6246 0.7625 0.1220 0.1443 0.1752 0.7750 0.7769 0.6527 0.1581 0.6974 0.6655 0.1741 0.1630 0.6525 0.1629 0.7743 0.6617 0.7765 0.6468 0.1646 0.7735 0.6516 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006514845 -533.956829673436 0.09957 0.11565 0.21522 0.38556 0.17402 0.55958 -1.47382 -0.20664 -1.68046 1.78420 4.53508 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:-.6501,.8566,-1.4956;-.6164,1.642,-.8944;-1.1722,1.1317,-2.2551;2.9678,-1.3937,.4294;.1852,-2.5859,1.0175;-.0632,-3.4074,.5839;-1.7939,-.8087,.4644;-1.4627,-.3091,-.3038;.9961,-2.2876,.5434;-1.0846,-1.4598,.6638;2.4299,-1.8001,-.257;2.2439,-1.0718,-.8942;1.9357,.1993,-2.01;1.9557,-.1968,-2.8852;.996,.4473,-1.8688;-1.5166,1.2081,2.2342;-2.4077,1.5057,2.4416;-1.6452,.4292,1.6398;-.5641,2.8474,.2963;.375,2.9565,.4754;-.9045,2.3178,1.0552; 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 371.9366834995 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 3.199e-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 0.018 sec Total time needed 0.024 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:-.6501,.8566,-1.4956;-.6164,1.642,-.8944;-1.1722,1.1317,-2.2551;2.9678,-1.3937,.4294;.1852,-2.5859,1.0175;-.0632,-3.4074,.5839;-1.7939,-.8087,.4644;-1.4627,-.3091,-.3038;.9961,-2.2876,.5434;-1.0846,-1.4598,.6638;2.4299,-1.8001,-.257;2.2439,-1.0718,-.8942;1.9357,.1993,-2.01;1.9557,-.1968,-2.8852;.996,.4473,-1.8688;-1.5166,1.2081,2.2342;-2.4077,1.5057,2.4416;-1.6452,.4292,1.6398;-.5641,2.8474,.2963;.375,2.9565,.4754;-.9045,2.3178,1.0552; 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 1542 GEPOL Volume 820.3033 GEPOL Surface-area 674.5191 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00564540 371.93668350 -905.94232890 -1477.29616850 571.35383960 -0.06205270 -1064.71181674 530.70617134 2.00621714 35.000001650903 35.000001650903 70.000003301806 -35.086403340093 -3.126822722296 -38.213226062390 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 -530.3563 -530.0940 -530.0558 -530.0012 -529.9736 -529.9470 -529.6801 -30.5366 -30.2484 -30.1317 -29.9277 -29.8240 -29.5990 -29.3416 -16.2162 -15.9554 -15.8928 -15.8320 -15.7535 -15.7263 -15.5955 -13.2400 -13.0275 -12.5553 -12.2752 -11.9914 -11.7905 -11.3817 -10.2110 -10.0327 -9.9645 -9.9249 -9.9082 -9.8533 -9.6704 3.2454 4.1317 4.4729 4.9637 5.2317 5.5162 6.6560 7.9850 8.2461 8.6954 9.3037 9.4642 9.9732 10.2758 22.4737 22.9302 23.4365 23.4959 23.7537 24.1852 24.4038 24.9891 25.5678 25.6224 25.8978 26.0257 26.9372 27.0945 27.4001 27.6575 28.2477 28.5426 29.0688 29.1341 30.5967 31.5239 31.6862 31.8745 32.0569 32.3463 32.6484 33.0422 33.7526 33.8885 34.0752 34.7329 36.2988 37.9454 39.5718 46.8626 47.2334 48.0841 48.2257 48.3330 48.3693 48.4467 48.5394 48.6100 48.6882 48.7011 48.7188 48.7930 48.8896 48.9678 49.1323 49.3002 49.3357 49.4642 49.5938 50.6085 51.9203 53.2268 53.4337 53.5401 53.9317 54.2453 55.2825 68.2652 68.7476 68.9842 69.0805 69.1751 70.0805 71.0776 74.2934 74.5639 75.0689 75.2055 75.5370 75.7485 75.9789 687.1017 688.3722 692.6350 693.7666 695.3719 695.4595 696.6313 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 -0.896451 0.471256 0.469906 0.458268 -0.919850 0.456381 -0.954888 0.448909 0.460424 0.453827 -0.919294 0.461450 -0.915817 0.459386 0.466109 -0.919948 0.457192 0.456762 -0.913865 0.460472 0.459772 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 8.8965 0.5287 0.5301 0.5417 8.9199 0.5436 8.9549 0.5511 0.5396 0.5462 8.9193 0.5386 8.9158 0.5406 0.5339 8.9199 0.5428 0.5432 8.9139 0.5395 0.5402 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 -0.8965 0.4713 0.4699 0.4583 -0.9199 0.4564 -0.9549 0.4489 0.4604 0.4538 -0.9193 0.4614 -0.9158 0.4594 0.4661 -0.9199 0.4572 0.4568 -0.9139 0.4605 0.4598 1.6933 0.8027 0.7640 0.7735 1.6180 0.7754 1.5843 0.8202 0.8156 0.8219 1.6209 0.8148 1.6272 0.7731 0.8065 1.6191 0.7750 0.8210 1.6309 0.7720 0.8162 1.6933 0.8027 0.7640 0.7735 1.6180 0.7754 1.5843 0.8202 0.8156 0.8219 1.6209 0.8148 1.6272 0.7731 0.8065 1.6191 0.7750 0.8210 1.6309 0.7720 0.8162 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6245 0.7626 0.1217 0.1446 0.1753 0.7751 0.7767 0.6529 0.1578 0.6974 0.6654 0.1746 0.1627 0.6524 0.1628 0.7743 0.6611 0.7766 0.6458 0.1650 0.7734 0.6513 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006509586 -533.956835784412 0.10475 0.11288 0.21763 0.39196 0.17040 0.56236 -1.47219 -0.20699 -1.67918 1.78417 4.53499 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:-.6501,.8566,-1.4956;-.6164,1.642,-.8944;-1.1722,1.1317,-2.2551;2.9678,-1.3937,.4294;.1852,-2.5859,1.0175;-.0632,-3.4074,.5839;-1.7939,-.8087,.4644;-1.4627,-.3091,-.3038;.9961,-2.2876,.5434;-1.0846,-1.4598,.6638;2.4299,-1.8001,-.257;2.2439,-1.0718,-.8942;1.9357,.1993,-2.01;1.9557,-.1968,-2.8852;.996,.4473,-1.8688;-1.5166,1.2081,2.2342;-2.4077,1.5057,2.4416;-1.6452,.4292,1.6398;-.5641,2.8474,.2963;.375,2.9565,.4754;-.9045,2.3178,1.0552; 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 371.9366834995 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 3.199e-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:-.6501,.8566,-1.4956;-.6164,1.642,-.8944;-1.1722,1.1317,-2.2551;2.9678,-1.3937,.4294;.1852,-2.5859,1.0175;-.0632,-3.4074,.5839;-1.7939,-.8087,.4644;-1.4627,-.3091,-.3038;.9961,-2.2876,.5434;-1.0846,-1.4598,.6638;2.4299,-1.8001,-.257;2.2439,-1.0718,-.8942;1.9357,.1993,-2.01;1.9557,-.1968,-2.8852;.996,.4473,-1.8688;-1.5166,1.2081,2.2342;-2.4077,1.5057,2.4416;-1.6452,.4292,1.6398;-.5641,2.8474,.2963;.375,2.9565,.4754;-.9045,2.3178,1.0552; 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 1542 GEPOL Volume 820.3033 GEPOL Surface-area 674.5191 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00561417 371.93668350 -905.94229767 -1477.29448366 571.35218599 -0.06205250 -1064.70961783 530.70400366 2.00622119 35.000001649145 35.000001649145 70.000003298290 -35.086345337395 -3.126820949905 -38.213166287300 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 -530.3518 -530.0937 -530.0508 -530.0043 -529.9807 -529.9388 -529.6738 -30.5353 -30.2480 -30.1310 -29.9262 -29.8242 -29.5983 -29.3405 -16.2149 -15.9546 -15.8925 -15.8315 -15.7535 -15.7269 -15.5944 -13.2391 -13.0265 -12.5551 -12.2745 -11.9897 -11.7902 -11.3805 -10.2091 -10.0324 -9.9636 -9.9251 -9.9098 -9.8509 -9.6689 3.2457 4.1317 4.4735 4.9643 5.2316 5.5168 6.6565 7.9854 8.2469 8.6958 9.3037 9.4651 9.9735 10.2766 22.4742 22.9306 23.4364 23.4964 23.7538 24.1850 24.4041 24.9896 25.5677 25.6225 25.8984 26.0260 26.9382 27.0949 27.4004 27.6579 28.2478 28.5430 29.0689 29.1346 30.5981 31.5251 31.6856 31.8753 32.0575 32.3474 32.6493 33.0430 33.7536 33.8885 34.0747 34.7343 36.2995 37.9456 39.5728 46.8631 47.2344 48.0849 48.2263 48.3334 48.3702 48.4480 48.5398 48.6107 48.6881 48.7018 48.7186 48.7945 48.8899 48.9689 49.1330 49.3002 49.3363 49.4646 49.5937 50.6088 51.9212 53.2279 53.4340 53.5409 53.9314 54.2459 55.2839 68.2662 68.7476 68.9840 69.0818 69.1750 70.0817 71.0786 74.2942 74.5644 75.0687 75.2052 75.5381 75.7490 75.9801 687.1028 688.3744 692.6369 693.7667 695.3756 695.4604 696.6339 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 -0.896392 0.471241 0.469891 0.458273 -0.919742 0.456353 -0.954792 0.448855 0.460397 0.453794 -0.919359 0.461459 -0.915772 0.459378 0.466069 -0.920076 0.457237 0.456799 -0.913878 0.460469 0.459795 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 8.8964 0.5288 0.5301 0.5417 8.9197 0.5436 8.9548 0.5511 0.5396 0.5462 8.9194 0.5385 8.9158 0.5406 0.5339 8.9201 0.5428 0.5432 8.9139 0.5395 0.5402 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 -0.8964 0.4712 0.4699 0.4583 -0.9197 0.4564 -0.9548 0.4489 0.4604 0.4538 -0.9194 0.4615 -0.9158 0.4594 0.4661 -0.9201 0.4572 0.4568 -0.9139 0.4605 0.4598 1.6934 0.8027 0.7640 0.7735 1.6182 0.7754 1.5845 0.8203 0.8156 0.8219 1.6208 0.8148 1.6273 0.7731 0.8066 1.6189 0.7750 0.8209 1.6309 0.7720 0.8162 1.6934 0.8027 0.7640 0.7735 1.6182 0.7754 1.5845 0.8203 0.8156 0.8219 1.6208 0.8148 1.6273 0.7731 0.8066 1.6189 0.7750 0.8209 1.6309 0.7720 0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6245 0.7626 0.1217 0.1447 0.1753 0.7750 0.7767 0.6530 0.1579 0.6975 0.6654 0.1747 0.1626 0.6524 0.1629 0.7743 0.6611 0.7765 0.6457 0.1650 0.7734 0.6513 0 1 0 2 0 7 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006509586 -533.956804556314 0.10475 0.11265 0.21740 0.39196 0.17020 0.56216 -1.47219 -0.20707 -1.67926 1.78415 4.53495