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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.463,.8248,2.0796;-.8315,-.0081,1.6964;.064,.5368,2.8303;-1.1489,-1.4885,.0967;-.5821,-1.6133,-1.5042;.0653,-.885,-1.66;1.1874,.3675,-1.9319;2.0514,-.0534,-1.9633;-1.339,-1.3908,-2.0543;1.2067,.9204,-1.1145;-1.4887,-1.4144,1.0204;-1.0908,-2.1535,1.4877;1.2389,1.8814,.2885;.8276,2.7125,.0324;.6177,1.4871,.947; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.1989934499 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 3.257e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.463,.8248,2.0796;-.8315,-.0081,1.6964;.064,.5368,2.8303;-1.1489,-1.4885,.0967;-.5821,-1.6133,-1.5042;.0653,-.885,-1.66;1.1874,.3675,-1.9319;2.0514,-.0534,-1.9633;-1.339,-1.3908,-2.0543;1.2067,.9204,-1.1145;-1.4887,-1.4144,1.0204;-1.0908,-2.1535,1.4877;1.2389,1.8814,.2885;.8276,2.7125,.0324;.6177,1.4871,.947; 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 1100 GEPOL Volume 591.0002 GEPOL Surface-area 498.6579 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42696531 206.19899345 -587.62595876 -936.39072785 348.76476908 -0.04614084 -760.51840049 379.09143518 2.00616086 25.000008105386 25.000008105386 50.000016210772 -25.064856028744 -2.232017141104 -27.296873169848 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9997 -529.9912 -529.9870 -529.9847 -529.9832 -30.3885 -30.0820 -30.0711 -29.5546 -29.5438 -15.9026 -15.8668 -15.8547 -15.7851 -15.7518 -13.0659 -12.9747 -12.0554 -11.9452 -11.4445 -10.0118 -9.9777 -9.9153 -9.8676 -9.8438 3.4873 4.5003 4.5777 5.5101 5.6302 7.5775 8.7957 8.8537 10.1040 10.1144 22.5890 23.1709 23.5632 23.6421 24.2572 25.0616 25.5184 25.9730 26.0721 26.9996 27.6750 27.7692 27.7784 29.0783 29.1865 31.4451 31.5396 32.3211 32.5124 32.6541 33.3130 33.9356 34.3216 36.6787 36.9115 47.6582 47.6906 48.1992 48.2708 48.4068 48.6121 48.6511 48.6966 48.7488 48.7943 48.9630 48.9814 49.4493 49.4783 49.5256 52.0570 52.0767 53.5817 54.2947 54.3632 68.1800 69.0148 69.1799 69.2389 69.9704 74.5857 75.4353 75.5648 76.1125 76.2201 688.4555 688.4908 695.1516 695.1753 695.9685 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.921134 0.463062 0.457423 0.462691 -0.920206 0.462106 -0.920096 0.457713 0.458032 0.462266 -0.919617 0.457888 -0.920030 0.457729 0.462174 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9211 0.5369 0.5426 0.5373 8.9202 0.5379 8.9201 0.5423 0.5420 0.5377 8.9196 0.5421 8.9200 0.5423 0.5378 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 -0.9211 0.4631 0.4574 0.4627 -0.9202 0.4621 -0.9201 0.4577 0.4580 0.4623 -0.9196 0.4579 -0.9200 0.4577 0.4622 1.6194 0.8131 0.7747 0.8134 1.6207 0.8144 1.6208 0.7742 0.7738 0.8140 1.6216 0.7743 1.6210 0.7741 0.8143 1.6194 0.8131 0.7747 0.8134 1.6207 0.8144 1.6208 0.7742 0.7738 0.8140 1.6216 0.7743 1.6210 0.7741 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 0.6456 0.7755 0.1670 0.1676 0.1665 0.6473 0.6478 0.7752 0.1667 0.7756 0.6474 0.1667 0.7752 0.7755 0.6475 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003987881 -381.395054390986 0.53048 0.00706 0.53755 -0.34507 -0.01265 -0.35772 0.32772 0.00540 0.33312 0.72656 1.84676 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4644,.8241,2.0812;-.8354,-.0059,1.6949;.0702,.5309,2.8252;-1.1513,-1.4877,.0968;-.5823,-1.6118,-1.5032;.0657,-.8843,-1.6607;1.1891,.3673,-1.9321;2.0525,-.0556,-1.9599;-1.3384,-1.3904,-2.055;1.2067,.9204,-1.1147;-1.4917,-1.4148,1.0205;-1.0844,-2.1489,1.4901;1.2372,1.8809,.2886;.8265,2.7123,.0325;.6152,1.4871,.9466; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.1840298787 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 0.002 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 0.009 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4644,.8241,2.0812;-.8354,-.0059,1.6949;.0702,.5309,2.8252;-1.1513,-1.4877,.0968;-.5823,-1.6118,-1.5032;.0657,-.8843,-1.6607;1.1891,.3673,-1.9321;2.0525,-.0556,-1.9599;-1.3384,-1.3904,-2.055;1.2067,.9204,-1.1147;-1.4917,-1.4148,1.0205;-1.0844,-2.1489,1.4901;1.2372,1.8809,.2886;.8265,2.7123,.0325;.6152,1.4871,.9466; 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 1100 GEPOL Volume 591.0783 GEPOL Surface-area 498.7245 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42685992 206.18402988 -587.61088980 -936.35435588 348.74346608 -0.04628202 -760.51321337 379.08635344 2.00617407 25.000008124285 25.000008124285 50.000016248569 -25.064547468266 -2.231973176664 -27.296520644929 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9929 -529.9913 -529.9841 -529.9816 -529.9759 -30.3849 -30.0761 -30.0701 -29.5499 -29.5410 -15.8976 -15.8649 -15.8464 -15.7834 -15.7461 -13.0659 -12.9679 -12.0573 -11.9439 -11.4474 -10.0079 -9.9779 -9.9146 -9.8610 -9.8425 3.4841 4.4959 4.5772 5.5089 5.6314 7.5724 8.7911 8.8519 10.1014 10.1135 22.5843 23.1737 23.5609 23.6434 24.2529 25.0616 25.5182 25.9746 26.0747 26.9984 27.6783 27.7724 27.7807 29.0782 29.1894 31.4422 31.5361 32.3180 32.5112 32.6366 33.3219 33.9377 34.3235 36.6892 36.9251 47.6631 47.6908 48.1990 48.2733 48.4090 48.6154 48.6526 48.6962 48.7516 48.7971 48.9658 48.9805 49.4517 49.4782 49.5253 52.0509 52.0662 53.5872 54.2990 54.3636 68.1493 68.9982 69.1672 69.2376 69.9421 74.5864 75.4343 75.5534 76.1074 76.2112 688.4529 688.4975 695.1541 695.1765 695.9713 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920992 0.462834 0.457505 0.462598 -0.920220 0.462079 -0.920056 0.457734 0.458036 0.462247 -0.919556 0.457895 -0.919988 0.457752 0.462133 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9210 0.5372 0.5425 0.5374 8.9202 0.5379 8.9201 0.5423 0.5420 0.5378 8.9196 0.5421 8.9200 0.5422 0.5379 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 -0.9210 0.4628 0.4575 0.4626 -0.9202 0.4621 -0.9201 0.4577 0.4580 0.4622 -0.9196 0.4579 -0.9200 0.4578 0.4621 1.6196 0.8134 0.7747 0.8135 1.6207 0.8144 1.6209 0.7742 0.7738 0.8140 1.6218 0.7744 1.6211 0.7740 0.8144 1.6196 0.8134 0.7747 0.8135 1.6207 0.8144 1.6209 0.7742 0.7738 0.8140 1.6218 0.7744 1.6211 0.7740 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6458 0.7754 0.1670 0.1676 0.1664 0.6474 0.6478 0.7752 0.1667 0.7756 0.6474 0.1667 0.7752 0.7754 0.6476 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003988912 -381.394942848453 0.54229 0.00828 0.55057 -0.34393 -0.01197 -0.35589 0.32113 0.00514 0.32628 0.73229 1.86132 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4625,.8233,2.0796;-.8327,-.0076,1.6953;.0676,.533,2.8279;-1.1505,-1.4893,.0969;-.5824,-1.612,-1.5037;.0661,-.8844,-1.6595;1.189,.3666,-1.9317;2.0531,-.0548,-1.9616;-1.3387,-1.3878,-2.0541;1.208,.92,-1.1146;-1.4907,-1.4138,1.0204;-1.0888,-2.1508,1.4901;1.2369,1.8819,.2874;.8236,2.7121,.0318;.6171,1.4871,.9467; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.2144257659 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 3.254e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4625,.8233,2.0796;-.8327,-.0076,1.6953;.0676,.533,2.8279;-1.1505,-1.4893,.0969;-.5824,-1.612,-1.5037;.0661,-.8844,-1.6595;1.189,.3666,-1.9317;2.0531,-.0548,-1.9616;-1.3387,-1.3878,-2.0541;1.208,.92,-1.1146;-1.4907,-1.4138,1.0204;-1.0888,-2.1508,1.4901;1.2369,1.8819,.2874;.8236,2.7121,.0318;.6171,1.4871,.9467; 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 1100 GEPOL Volume 591.0293 GEPOL Surface-area 498.6714 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42701654 206.21442577 -587.64144231 -936.42230689 348.78086458 -0.04620084 -760.51671216 379.08969562 2.00616561 25.000008365846 25.000008365846 50.000016731693 -25.064469114882 -2.232001700732 -27.296470815614 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0098 -529.9908 -529.9879 -529.9862 -529.9843 -30.3880 -30.0806 -30.0711 -29.5518 -29.5439 -15.8993 -15.8670 -15.8515 -15.7839 -15.7487 -13.0683 -12.9727 -12.0578 -11.9461 -11.4467 -10.0112 -9.9785 -9.9148 -9.8670 -9.8448 3.4853 4.4956 4.5772 5.5085 5.6259 7.5758 8.7965 8.8528 10.1053 10.1203 22.5830 23.1683 23.5610 23.6388 24.2525 25.0589 25.5152 25.9751 26.0714 26.9984 27.6719 27.7709 27.7801 29.0761 29.1859 31.4452 31.5371 32.3140 32.5144 32.6507 33.3195 33.9326 34.3221 36.6809 36.9118 47.6620 47.6891 48.1983 48.2705 48.4070 48.6119 48.6523 48.6964 48.7503 48.7944 48.9642 48.9815 49.4509 49.4770 49.5250 52.0532 52.0728 53.5842 54.2958 54.3629 68.1624 69.0025 69.1779 69.2347 69.9446 74.5861 75.4384 75.5669 76.1185 76.2426 688.4568 688.4896 695.1553 695.1775 695.9724 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.921088 0.462960 0.457468 0.462686 -0.920232 0.462065 -0.920075 0.457723 0.458027 0.462293 -0.919649 0.457931 -0.919973 0.457755 0.462110 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9211 0.5370 0.5425 0.5373 8.9202 0.5379 8.9201 0.5423 0.5420 0.5377 8.9196 0.5421 8.9200 0.5422 0.5379 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 -0.9211 0.4630 0.4575 0.4627 -0.9202 0.4621 -0.9201 0.4577 0.4580 0.4623 -0.9196 0.4579 -0.9200 0.4578 0.4621 1.6194 0.8133 0.7747 0.8134 1.6206 0.8144 1.6209 0.7742 0.7738 0.8140 1.6217 0.7743 1.6211 0.7740 0.8144 1.6194 0.8133 0.7747 0.8134 1.6206 0.8144 1.6209 0.7742 0.7738 0.8140 1.6217 0.7743 1.6211 0.7740 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6456 0.7755 0.1670 0.1677 0.1664 0.6473 0.6478 0.7752 0.1668 0.7756 0.6474 0.1667 0.7752 0.7754 0.6476 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003988803 -381.395093476265 0.53627 0.00744 0.54371 -0.34503 -0.01201 -0.35704 0.32881 0.00546 0.33427 0.73133 1.85888 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4629,.8229,2.0806;-.8339,-.0074,1.6957;.0703,.5312,2.8261;-1.1513,-1.4873,.0973;-.5824,-1.6109,-1.5028;.066,-.8836,-1.6601;1.1901,.3664,-1.9321;2.0539,-.0557,-1.9598;-1.3383,-1.3886,-2.0544;1.2077,.9198,-1.1148;-1.4919,-1.4142,1.0208;-1.0867,-2.1498,1.4898;1.2359,1.8814,.2873;.824,2.7123,.0318;.6147,1.4869,.9455; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.2133442854 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 3.255e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4629,.8229,2.0806;-.8339,-.0074,1.6957;.0703,.5312,2.8261;-1.1513,-1.4873,.0973;-.5824,-1.6109,-1.5028;.066,-.8836,-1.6601;1.1901,.3664,-1.9321;2.0539,-.0557,-1.9598;-1.3383,-1.3886,-2.0544;1.2077,.9198,-1.1148;-1.4919,-1.4142,1.0208;-1.0867,-2.1498,1.4898;1.2359,1.8814,.2873;.824,2.7123,.0318;.6147,1.4869,.9455; 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 1100 GEPOL Volume 591.0213 GEPOL Surface-area 498.6507 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42691726 206.21334429 -587.64026155 -936.41534893 348.77508738 -0.04624330 -760.51498304 379.08806578 2.00616968 25.000008397293 25.000008397293 50.000016794585 -25.064622230274 -2.232000333983 -27.296622564257 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9933 -529.9902 -529.9876 -529.9850 -529.9754 -30.3865 -30.0780 -30.0706 -29.5505 -29.5420 -15.8975 -15.8654 -15.8487 -15.7841 -15.7465 -13.0678 -12.9698 -12.0576 -11.9439 -11.4467 -10.0090 -9.9779 -9.9149 -9.8630 -9.8427 3.4850 4.4960 4.5775 5.5084 5.6288 7.5745 8.7951 8.8547 10.1053 10.1198 22.5835 23.1694 23.5600 23.6414 24.2518 25.0611 25.5170 25.9750 26.0744 26.9998 27.6759 27.7732 27.7809 29.0783 29.1881 31.4460 31.5396 32.3175 32.5152 32.6463 33.3234 33.9345 34.3220 36.6811 36.9189 47.6640 47.6903 48.1984 48.2720 48.4079 48.6135 48.6526 48.6965 48.7516 48.7963 48.9658 48.9818 49.4523 49.4780 49.5251 52.0523 52.0724 53.5844 54.2964 54.3654 68.1572 69.0041 69.1731 69.2423 69.9435 74.5919 75.4410 75.5652 76.1149 76.2293 688.4574 688.4981 695.1601 695.1828 695.9757 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.921029 0.462943 0.457441 0.462647 -0.920258 0.462090 -0.920061 0.457726 0.458008 0.462295 -0.919564 0.457869 -0.919986 0.457736 0.462144 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9210 0.5371 0.5426 0.5374 8.9203 0.5379 8.9201 0.5423 0.5420 0.5377 8.9196 0.5421 8.9200 0.5423 0.5379 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 -0.9210 0.4629 0.4574 0.4626 -0.9203 0.4621 -0.9201 0.4577 0.4580 0.4623 -0.9196 0.4579 -0.9200 0.4577 0.4621 1.6195 0.8133 0.7748 0.8135 1.6206 0.8144 1.6210 0.7742 0.7738 0.8140 1.6218 0.7744 1.6211 0.7741 0.8144 1.6195 0.8133 0.7748 0.8135 1.6206 0.8144 1.6210 0.7742 0.7738 0.8140 1.6218 0.7744 1.6211 0.7741 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6457 0.7755 0.1670 0.1677 0.1664 0.6473 0.6477 0.7752 0.1668 0.7756 0.6474 0.1667 0.7752 0.7755 0.6475 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003989350 -381.394993933641 0.54002 0.00770 0.54772 -0.34404 -0.01171 -0.35575 0.32390 0.00507 0.32898 0.73129 1.85878 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4625,.8221,2.0816;-.8353,-.0059,1.6934;.0743,.5258,2.8228;-1.1535,-1.4901,.097;-.583,-1.61,-1.5029;.0678,-.8842,-1.6577;1.1917,.3652,-1.9317;2.0555,-.057,-1.958;-1.3378,-1.3837,-2.0545;1.2085,.9197,-1.1152;-1.4941,-1.4142,1.0204;-1.0843,-2.1454,1.4926;1.2336,1.8823,.2859;.8187,2.7116,.0301;.6156,1.4876,.9471; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.2089815182 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 3.260e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4625,.8221,2.0816;-.8353,-.0059,1.6934;.0743,.5258,2.8228;-1.1535,-1.4901,.097;-.583,-1.61,-1.5029;.0678,-.8842,-1.6577;1.1917,.3652,-1.9317;2.0555,-.057,-1.958;-1.3378,-1.3837,-2.0545;1.2085,.9197,-1.1152;-1.4941,-1.4142,1.0204;-1.0843,-2.1454,1.4926;1.2336,1.8823,.2859;.8187,2.7116,.0301;.6156,1.4876,.9471; 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 1102 GEPOL Volume 591.0755 GEPOL Surface-area 498.7271 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42697154 206.20898152 -587.63595306 -936.40305213 348.76709907 -0.04630761 -760.51454670 379.08757516 2.00617112 25.000008436920 25.000008436920 50.000016873840 -25.064325796838 -2.231975808826 -27.296301605664 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0024 -529.9910 -529.9903 -529.9862 -529.9830 -30.3872 -30.0795 -30.0706 -29.5504 -29.5434 -15.8969 -15.8685 -15.8452 -15.7833 -15.7462 -13.0697 -12.9694 -12.0608 -11.9466 -11.4497 -10.0085 -9.9800 -9.9138 -9.8647 -9.8451 3.4828 4.4930 4.5776 5.5082 5.6317 7.5715 8.7923 8.8497 10.1045 10.1136 22.5751 23.1683 23.5603 23.6386 24.2493 25.0585 25.5178 25.9771 26.0724 26.9951 27.6797 27.7719 27.7859 29.0780 29.1864 31.4480 31.5276 32.3163 32.5140 32.6331 33.3252 33.9344 34.3262 36.6942 36.9268 47.6647 47.6891 48.1978 48.2713 48.4053 48.6126 48.6529 48.6954 48.7510 48.7941 48.9644 48.9805 49.4515 49.4756 49.5249 52.0422 52.0628 53.5872 54.2961 54.3623 68.1435 68.9852 69.1750 69.2266 69.9414 74.5846 75.4383 75.5581 76.1180 76.2264 688.4529 688.4927 695.1529 695.1751 695.9721 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920990 0.462857 0.457483 0.462671 -0.920260 0.462034 -0.920061 0.457725 0.458020 0.462307 -0.919590 0.457852 -0.919933 0.457786 0.462099 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9210 0.5371 0.5425 0.5373 8.9203 0.5380 8.9201 0.5423 0.5420 0.5377 8.9196 0.5421 8.9199 0.5422 0.5379 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 -0.9210 0.4629 0.4575 0.4627 -0.9203 0.4620 -0.9201 0.4577 0.4580 0.4623 -0.9196 0.4579 -0.9199 0.4578 0.4621 1.6196 0.8135 0.7747 0.8134 1.6206 0.8145 1.6210 0.7742 0.7738 0.8139 1.6218 0.7744 1.6211 0.7740 0.8144 1.6196 0.8135 0.7747 0.8134 1.6206 0.8145 1.6210 0.7742 0.7738 0.8139 1.6218 0.7744 1.6211 0.7740 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6458 0.7754 0.1670 0.1677 0.1664 0.6474 0.6477 0.7752 0.1669 0.7756 0.6473 0.1667 0.7752 0.7754 0.6476 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003990016 -381.395044972946 0.54766 0.00827 0.55593 -0.34310 -0.01106 -0.35416 0.32548 0.00522 0.33070 0.73746 1.87448 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4618,.8219,2.0812;-.835,-.0072,1.6957;.0735,.5278,2.8243;-1.1525,-1.4876,.0974;-.5825,-1.6096,-1.5024;.0668,-.883,-1.6597;1.1919,.3656,-1.9317;2.0555,-.0571,-1.9584;-1.3381,-1.3861,-2.054;1.2091,.9197,-1.115;-1.4937,-1.4141,1.0207;-1.0858,-2.1474,1.4911;1.2339,1.8822,.2863;.8198,2.712,.0304;.6139,1.4865,.9449; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.2207798663 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 3.256e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4618,.8219,2.0812;-.835,-.0072,1.6957;.0735,.5278,2.8243;-1.1525,-1.4876,.0974;-.5825,-1.6096,-1.5024;.0668,-.883,-1.6597;1.1919,.3656,-1.9317;2.0555,-.0571,-1.9584;-1.3381,-1.3861,-2.054;1.2091,.9197,-1.115;-1.4937,-1.4141,1.0207;-1.0858,-2.1474,1.4911;1.2339,1.8822,.2863;.8198,2.712,.0304;.6139,1.4865,.9449; 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 1100 GEPOL Volume 591.0273 GEPOL Surface-area 498.6510 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42696473 206.22077987 -587.64774460 -936.42862380 348.78087920 -0.04626214 -760.51527301 379.08830828 2.00616916 25.000008711517 25.000008711517 50.000017423033 -25.064490938301 -2.231996151584 -27.296487089884 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9991 -529.9915 -529.9873 -529.9850 -529.9804 -30.3872 -30.0793 -30.0706 -29.5507 -29.5428 -15.8974 -15.8674 -15.8471 -15.7844 -15.7461 -13.0685 -12.9698 -12.0602 -11.9442 -11.4484 -10.0100 -9.9783 -9.9143 -9.8643 -9.8436 3.4842 4.4943 4.5778 5.5080 5.6301 7.5734 8.7933 8.8547 10.1066 10.1181 22.5796 23.1682 23.5602 23.6409 24.2501 25.0595 25.5163 25.9769 26.0742 26.9982 27.6761 27.7731 27.7824 29.0767 29.1879 31.4477 31.5350 32.3151 32.5169 32.6416 33.3272 33.9345 34.3231 36.6821 36.9218 47.6645 47.6891 48.1987 48.2717 48.4061 48.6127 48.6527 48.6963 48.7518 48.7949 48.9654 48.9816 49.4514 49.4768 49.5245 52.0468 52.0694 53.5847 54.2940 54.3653 68.1512 68.9983 69.1763 69.2408 69.9425 74.5904 75.4399 75.5667 76.1193 76.2298 688.4568 688.4956 695.1554 695.1838 695.9753 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920984 0.462929 0.457425 0.462663 -0.920280 0.462086 -0.920073 0.457719 0.457980 0.462346 -0.919548 0.457830 -0.919968 0.457748 0.462128 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9210 0.5371 0.5426 0.5373 8.9203 0.5379 8.9201 0.5423 0.5420 0.5377 8.9195 0.5422 8.9200 0.5423 0.5379 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 -0.9210 0.4629 0.4574 0.4627 -0.9203 0.4621 -0.9201 0.4577 0.4580 0.4623 -0.9195 0.4578 -0.9200 0.4577 0.4621 1.6196 0.8134 0.7748 0.8134 1.6206 0.8144 1.6210 0.7742 0.7739 0.8139 1.6218 0.7744 1.6211 0.7740 0.8144 1.6196 0.8134 0.7748 0.8134 1.6206 0.8144 1.6210 0.7742 0.7739 0.8139 1.6218 0.7744 1.6211 0.7740 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6457 0.7755 0.1670 0.1678 0.1664 0.6474 0.6477 0.7753 0.1669 0.7756 0.6473 0.1667 0.7752 0.7755 0.6475 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003989922 -381.395037486386 0.54240 0.00767 0.55007 -0.34496 -0.01127 -0.35623 0.32336 0.00509 0.32846 0.73305 1.86327 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4614,.8211,2.0821;-.8348,-.0073,1.6956;.0761,.5255,2.823;-1.1533,-1.4865,.0975;-.5829,-1.6089,-1.502;.0675,-.8832,-1.659;1.1933,.3646,-1.9318;2.0571,-.0579,-1.9563;-1.3379,-1.3844,-2.0541;1.2085,.9194,-1.1154;-1.4947,-1.4139,1.0209;-1.085,-2.1462,1.4911;1.2321,1.8823,.2852;.8179,2.7121,.0297;.6128,1.4868,.9445; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.2284318893 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 3.257e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4614,.8211,2.0821;-.8348,-.0073,1.6956;.0761,.5255,2.823;-1.1533,-1.4865,.0975;-.5829,-1.6089,-1.502;.0675,-.8832,-1.659;1.1933,.3646,-1.9318;2.0571,-.0579,-1.9563;-1.3379,-1.3844,-2.0541;1.2085,.9194,-1.1154;-1.4947,-1.4139,1.0209;-1.085,-2.1462,1.4911;1.2321,1.8823,.2852;.8179,2.7121,.0297;.6128,1.4868,.9445; 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 1103 GEPOL Volume 591.0175 GEPOL Surface-area 498.6458 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42698157 206.22843189 -587.65541346 -936.44154528 348.78613182 -0.04629090 -760.51561101 379.08862944 2.00616835 25.000008673315 25.000008673315 50.000017346630 -25.064479246466 -2.231998407188 -27.296477653654 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9992 -529.9922 -529.9906 -529.9855 -529.9810 -30.3879 -30.0798 -30.0713 -29.5506 -29.5437 -15.8971 -15.8684 -15.8467 -15.7852 -15.7463 -13.0699 -12.9697 -12.0614 -11.9445 -11.4494 -10.0098 -9.9794 -9.9145 -9.8650 -9.8438 3.4836 4.4942 4.5780 5.5080 5.6316 7.5722 8.7936 8.8543 10.1066 10.1173 22.5770 23.1671 23.5604 23.6409 24.2487 25.0594 25.5165 25.9761 26.0744 26.9974 27.6798 27.7736 27.7830 29.0783 29.1868 31.4480 31.5354 32.3185 32.5169 32.6380 33.3269 33.9335 34.3237 36.6850 36.9266 47.6659 47.6894 48.1979 48.2711 48.4050 48.6118 48.6522 48.6960 48.7510 48.7945 48.9651 48.9810 49.4519 49.4768 49.5245 52.0437 52.0682 53.5833 54.2937 54.3656 68.1482 68.9955 69.1735 69.2407 69.9415 74.5946 75.4450 75.5658 76.1185 76.2248 688.4562 688.4956 695.1573 695.1835 695.9746 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920976 0.462915 0.457429 0.462664 -0.920285 0.462071 -0.920081 0.457724 0.457994 0.462343 -0.919541 0.457815 -0.919976 0.457769 0.462135 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9210 0.5371 0.5426 0.5373 8.9203 0.5379 8.9201 0.5423 0.5420 0.5377 8.9195 0.5422 8.9200 0.5422 0.5379 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 -0.9210 0.4629 0.4574 0.4627 -0.9203 0.4621 -0.9201 0.4577 0.4580 0.4623 -0.9195 0.4578 -0.9200 0.4578 0.4621 1.6196 0.8134 0.7748 0.8134 1.6206 0.8144 1.6210 0.7742 0.7738 0.8139 1.6219 0.7744 1.6211 0.7740 0.8144 1.6196 0.8134 0.7748 0.8134 1.6206 0.8144 1.6210 0.7742 0.7738 0.8139 1.6219 0.7744 1.6211 0.7740 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6457 0.7755 0.1670 0.1678 0.1664 0.6473 0.6476 0.7752 0.1669 0.7756 0.6473 0.1667 0.7753 0.7754 0.6475 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003990609 -381.395052258196 0.54589 0.00797 0.55387 -0.34299 -0.01104 -0.35403 0.32282 0.00513 0.32795 0.73461 1.86723 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4614,.8211,2.0821;-.8348,-.0073,1.6956;.0761,.5255,2.823;-1.1533,-1.4865,.0975;-.5829,-1.6089,-1.502;.0675,-.8832,-1.659;1.1933,.3646,-1.9318;2.0571,-.0579,-1.9563;-1.3379,-1.3844,-2.0541;1.2085,.9194,-1.1154;-1.4947,-1.4139,1.0209;-1.085,-2.1462,1.4911;1.2321,1.8823,.2852;.8179,2.7121,.0297;.6128,1.4868,.9445; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.2284318893 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 3.257e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4614,.8211,2.0821;-.8348,-.0073,1.6956;.0761,.5255,2.823;-1.1533,-1.4865,.0975;-.5829,-1.6089,-1.502;.0675,-.8832,-1.659;1.1933,.3646,-1.9318;2.0571,-.0579,-1.9563;-1.3379,-1.3844,-2.0541;1.2085,.9194,-1.1154;-1.4947,-1.4139,1.0209;-1.085,-2.1462,1.4911;1.2321,1.8823,.2852;.8179,2.7121,.0297;.6128,1.4868,.9445; 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 1103 GEPOL Volume 591.0175 GEPOL Surface-area 498.6458 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42696870 206.22843189 -587.65540059 -936.44147623 348.78607564 -0.04628781 -760.51539403 379.08842533 2.00616886 25.000008675346 25.000008675346 50.000017350692 -25.064508251658 -2.231999793571 -27.296508045229 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9997 -529.9913 -529.9871 -529.9853 -529.9802 -30.3876 -30.0796 -30.0707 -29.5506 -29.5431 -15.8968 -15.8680 -15.8463 -15.7850 -15.7460 -13.0694 -12.9693 -12.0613 -11.9440 -11.4490 -10.0095 -9.9788 -9.9141 -9.8649 -9.8433 3.4838 4.4942 4.5782 5.5080 5.6316 7.5725 8.7940 8.8547 10.1070 10.1177 22.5771 23.1674 23.5606 23.6411 24.2489 25.0598 25.5166 25.9767 26.0746 26.9976 27.6801 27.7739 27.7831 29.0783 29.1870 31.4483 31.5358 32.3186 32.5174 32.6384 33.3273 33.9336 34.3241 36.6853 36.9267 47.6664 47.6897 48.1983 48.2715 48.4051 48.6121 48.6525 48.6963 48.7515 48.7946 48.9653 48.9816 49.4520 49.4772 49.5248 52.0438 52.0687 53.5837 54.2939 54.3661 68.1484 68.9960 69.1736 69.2412 69.9416 74.5949 75.4452 75.5664 76.1189 76.2252 688.4571 688.4963 695.1574 695.1851 695.9755 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920973 0.462918 0.457414 0.462670 -0.920285 0.462079 -0.920095 0.457712 0.457986 0.462373 -0.919536 0.457808 -0.919965 0.457761 0.462135 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9210 0.5371 0.5426 0.5373 8.9203 0.5379 8.9201 0.5423 0.5420 0.5376 8.9195 0.5422 8.9200 0.5422 0.5379 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 -0.9210 0.4629 0.4574 0.4627 -0.9203 0.4621 -0.9201 0.4577 0.4580 0.4624 -0.9195 0.4578 -0.9200 0.4578 0.4621 1.6196 0.8134 0.7748 0.8134 1.6206 0.8144 1.6210 0.7742 0.7739 0.8139 1.6219 0.7744 1.6211 0.7740 0.8144 1.6196 0.8134 0.7748 0.8134 1.6206 0.8144 1.6210 0.7742 0.7739 0.8139 1.6219 0.7744 1.6211 0.7740 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6457 0.7755 0.1670 0.1678 0.1664 0.6473 0.6476 0.7753 0.1669 0.7756 0.6472 0.1667 0.7753 0.7754 0.6475 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003990609 -381.395039383735 0.54589 0.00786 0.55376 -0.34299 -0.01105 -0.35403 0.32282 0.00514 0.32796 0.73453 1.86704