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:-.2567,.7412,2.1276;-.6701,-.0684,1.7496;.2977,.4407,2.8491;-2.3114,-1.4397,1.1054;-.7391,-1.4995,-1.526;-.0557,-.8137,-1.6918;1.2777,.2552,-1.8575;2.1783,-.0655,-1.7904;-.4244,-2.2991,-1.9497;1.186,.9359,-1.1531;-1.3538,-1.4779,1.0896;-1.1049,-1.5075,.1394;1.058,2.0109,.159;.5317,2.7866,-.0404;.5937,1.5546,.8967; 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 206.2445163615 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 3.234e-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 0.005 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:-.2567,.7412,2.1276;-.6701,-.0684,1.7496;.2977,.4407,2.8491;-2.3114,-1.4397,1.1054;-.7391,-1.4995,-1.526;-.0557,-.8137,-1.6918;1.2777,.2552,-1.8575;2.1783,-.0655,-1.7904;-.4244,-2.2991,-1.9497;1.186,.9359,-1.1531;-1.3538,-1.4779,1.0896;-1.1049,-1.5075,.1394;1.058,2.0109,.159;.5317,2.7866,-.0404;.5937,1.5546,.8967; 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 1107 GEPOL Volume 589.1412 GEPOL Surface-area 498.3518 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42458824 206.24451636 -587.66910460 -936.71051069 349.04140609 -0.04220290 -760.55457177 379.12998353 2.00605229 25.000012405708 25.000012405708 50.000024811417 -25.072714662083 -2.232189806116 -27.304904468198 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 -529.9823 -529.9584 -529.9529 -529.9441 -529.9136 -30.3723 -30.0817 -30.0586 -29.5775 -29.5520 -16.1082 -15.9433 -15.9183 -15.8828 -15.7605 -13.0860 -13.0543 -11.8916 -11.8446 -11.1851 -10.0797 -9.9823 -9.9348 -9.8933 -9.7968 3.5176 4.5521 4.5921 5.5133 5.5588 7.7110 8.8227 8.8703 10.0759 10.1420 22.7226 23.1684 23.5051 23.6645 24.4548 25.0375 25.4967 25.8369 26.0598 26.9779 27.5204 27.6715 27.8681 28.5787 28.8868 31.6483 31.7658 32.7925 32.8057 33.0119 33.1914 33.7816 34.0384 36.3623 36.5240 47.3680 47.5690 48.2373 48.3919 48.4894 48.6497 48.7090 48.7452 48.7643 48.8190 48.9829 49.0285 49.4508 49.4906 49.5833 52.5143 52.7927 53.5225 54.3773 54.4292 68.3095 69.1487 69.3962 69.4943 69.8550 74.7510 75.4328 75.6647 76.1706 76.4293 688.4364 688.5420 694.7510 694.9723 695.7399 -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 -0.922796 0.463645 0.458186 0.458833 -0.921901 0.464968 -0.925142 0.457660 0.459161 0.463253 -0.920232 0.464384 -0.921894 0.458317 0.463559 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 8.9228 0.5364 0.5418 0.5412 8.9219 0.5350 8.9251 0.5423 0.5408 0.5367 8.9202 0.5356 8.9219 0.5417 0.5364 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 -0.9228 0.4636 0.4582 0.4588 -0.9219 0.4650 -0.9251 0.4577 0.4592 0.4633 -0.9202 0.4644 -0.9219 0.4583 0.4636 1.6156 0.8127 0.7743 0.7736 1.6172 0.8107 1.6101 0.7753 0.7741 0.8127 1.6205 0.8120 1.6174 0.7741 0.8130 1.6156 0.8127 0.7743 0.7736 1.6172 0.8107 1.6101 0.7753 0.7741 0.8127 1.6205 0.8120 1.6174 0.7741 0.8130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6480 0.7748 0.1626 0.1643 0.7745 0.6548 0.7736 0.1596 0.1546 0.7753 0.6498 0.1627 0.6516 0.7748 0.6496 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003946462 -381.393024463630 0.20720 -0.00956 0.19763 -0.44617 -0.03280 -0.47897 0.10761 0.01192 0.11953 0.53175 1.35160 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:-.2779,.7468,2.1298;-.6733,-.0727,1.7502;.3082,.4461,2.8305;-2.3018,-1.4277,1.1123;-.7514,-1.4743,-1.5498;-.0053,-.8423,-1.6826;1.2704,.3006,-1.8834;2.1483,-.0868,-1.7883;-.4371,-2.3097,-1.9124;1.1929,.9403,-1.136;-1.3425,-1.4891,1.082;-1.1158,-1.519,.1241;1.0751,2.0169,.1791;.5276,2.7747,-.0468;.5896,1.55,.8989; 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 205.7059595631 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 3.278e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.014 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:-.2779,.7468,2.1298;-.6733,-.0727,1.7502;.3082,.4461,2.8305;-2.3018,-1.4277,1.1123;-.7514,-1.4743,-1.5498;-.0053,-.8423,-1.6826;1.2704,.3006,-1.8834;2.1483,-.0868,-1.7883;-.4371,-2.3097,-1.9124;1.1929,.9403,-1.136;-1.3425,-1.4891,1.082;-1.1158,-1.519,.1241;1.0751,2.0169,.1791;.5276,2.7747,-.0468;.5896,1.55,.8989; 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 1108 GEPOL Volume 590.9830 GEPOL Surface-area 499.4983 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42597814 205.70595956 -587.13193771 -935.58266898 348.45073127 -0.04415807 -760.49838545 379.07240731 2.00620876 25.000007609436 25.000007609436 50.000015218872 -25.063511266076 -2.231308381132 -27.294819647208 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 -529.9988 -529.9957 -529.9797 -529.9693 -529.9649 -30.3489 -30.0604 -30.0348 -29.5551 -29.5333 -15.9578 -15.8641 -15.8611 -15.8313 -15.7205 -13.0706 -13.0056 -11.9684 -11.8865 -11.3036 -10.0215 -9.9786 -9.9380 -9.8759 -9.8449 3.4812 4.5119 4.5539 5.4823 5.5175 7.6343 8.7497 8.7991 10.0084 10.0835 22.6396 23.1547 23.5191 23.6744 24.4223 25.0563 25.5973 25.8311 26.0348 27.0112 27.6348 27.7171 27.8813 28.6540 28.9855 31.5131 31.6277 32.5703 32.6378 32.7912 33.0101 33.7644 34.0767 36.4878 36.6369 47.4766 47.5607 48.2256 48.3470 48.4517 48.6525 48.6775 48.7259 48.7552 48.8365 48.9847 48.9959 49.4103 49.4499 49.5385 52.3662 52.5163 53.5927 54.3399 54.4018 68.1390 69.0444 69.2207 69.2949 69.8052 74.3679 75.2633 75.4512 76.0326 76.1150 688.3849 688.4249 694.8657 694.9569 695.7827 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 -0.921631 0.462991 0.457992 0.458602 -0.920474 0.461914 -0.921505 0.457000 0.458311 0.462573 -0.919323 0.463080 -0.920751 0.458228 0.462994 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 8.9216 0.5370 0.5420 0.5414 8.9205 0.5381 8.9215 0.5430 0.5417 0.5374 8.9193 0.5369 8.9208 0.5418 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 -0.9216 0.4630 0.4580 0.4586 -0.9205 0.4619 -0.9215 0.4570 0.4583 0.4626 -0.9193 0.4631 -0.9208 0.4582 0.4630 1.6177 0.8132 0.7743 0.7737 1.6183 0.8135 1.6166 0.7755 0.7745 0.8131 1.6217 0.8131 1.6193 0.7741 0.8133 1.6177 0.8132 0.7743 0.7737 1.6183 0.8135 1.6166 0.7755 0.7745 0.8131 1.6217 0.8131 1.6193 0.7741 0.8133 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6485 0.7752 0.1634 0.1646 0.7747 0.6530 0.7750 0.1608 0.1603 0.7763 0.6493 0.1641 0.6520 0.7751 0.6494 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003946685 -381.394408897255 0.23793 -0.00867 0.22927 -0.62343 -0.02223 -0.64566 0.19513 0.01367 0.20881 0.71627 1.82062 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:-.3032,.7497,2.1308;-.6772,-.0788,1.7457;.3187,.4484,2.8042;-2.2877,-1.4158,1.1126;-.7564,-1.4564,-1.5643;.0073,-.8418,-1.684;1.256,.3256,-1.8949;2.1115,-.1132,-1.7819;-.4223,-2.3118,-1.8702;1.1975,.9456,-1.1262;-1.329,-1.5065,1.0753;-1.1153,-1.5106,.1123;1.0935,2.0153,.2013;.5307,2.754,-.0601;.5829,1.5501,.9072; 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 205.5710664550 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 3.320e-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 0.014 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" 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:-.3032,.7497,2.1308;-.6772,-.0788,1.7457;.3187,.4484,2.8042;-2.2877,-1.4158,1.1126;-.7564,-1.4564,-1.5643;.0073,-.8418,-1.684;1.256,.3256,-1.8949;2.1115,-.1132,-1.7819;-.4223,-2.3118,-1.8702;1.1975,.9456,-1.1262;-1.329,-1.5065,1.0753;-1.1153,-1.5106,.1123;1.0935,2.0153,.2013;.5307,2.754,-.0601;.5829,1.5501,.9072; 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 1107 GEPOL Volume 592.1799 GEPOL Surface-area 500.4053 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42638150 205.57106646 -586.99744796 -935.24359365 348.24614569 -0.04579137 -760.46265108 379.03626957 2.00630576 25.000003252299 25.000003252299 50.000006504598 -25.057330219945 -2.230810713234 -27.288140933179 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 -530.0148 -530.0105 -530.0031 -529.9966 -529.9937 -30.3412 -30.0488 -30.0271 -29.5416 -29.5192 -15.8569 -15.8374 -15.7877 -15.7588 -15.6902 -13.0621 -12.9797 -12.0318 -11.9350 -11.4049 -10.0048 -9.9760 -9.9350 -9.8653 -9.8504 3.4500 4.4775 4.5305 5.4642 5.4999 7.5729 8.7033 8.7507 9.9729 10.0255 22.5703 23.1402 23.5099 23.6604 24.3931 25.0682 25.6219 25.8417 26.0393 27.0480 27.6888 27.7398 27.9532 28.7542 29.1135 31.4269 31.5343 32.3745 32.5027 32.6614 33.0086 33.8053 34.1343 36.5917 36.7208 47.5467 47.5840 48.2041 48.3090 48.4161 48.6131 48.6792 48.7056 48.7726 48.8631 48.9861 48.9930 49.4116 49.4414 49.5171 52.1565 52.2806 53.6248 54.2974 54.3706 68.0384 68.9312 69.1074 69.1311 69.6349 74.1412 75.0985 75.3231 75.8732 75.9130 688.3514 688.3694 694.9133 694.9758 695.8205 -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 -0.920373 0.462193 0.457735 0.458227 -0.919148 0.461070 -0.919595 0.456652 0.457659 0.461683 -0.918777 0.462199 -0.919555 0.457910 0.462120 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 8.9204 0.5378 0.5423 0.5418 8.9191 0.5389 8.9196 0.5433 0.5423 0.5383 8.9188 0.5378 8.9196 0.5421 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 -0.9204 0.4622 0.4577 0.4582 -0.9191 0.4611 -0.9196 0.4567 0.4577 0.4617 -0.9188 0.4622 -0.9196 0.4579 0.4621 1.6197 0.8139 0.7743 0.7738 1.6201 0.8142 1.6198 0.7755 0.7748 0.8138 1.6226 0.8139 1.6212 0.7742 0.8139 1.6197 0.8139 0.7743 0.7738 1.6201 0.8142 1.6198 0.7755 0.7748 0.8138 1.6226 0.8139 1.6212 0.7742 0.8139 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6488 0.7756 0.1642 0.1652 0.7752 0.6520 0.7758 0.1624 0.1625 0.7768 0.6496 0.1648 0.6515 0.7756 0.6496 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003961432 -381.394706472450 0.27016 -0.00752 0.26263 -0.69056 -0.01643 -0.70699 0.21896 0.01052 0.22948 0.78834 2.00379 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:-.314,.7515,2.1273;-.6816,-.0792,1.7408;.3155,.4511,2.7925;-2.2803,-1.4106,1.1115;-.7529,-1.4553,-1.5607;.0003,-.8333,-1.6835;1.2483,.3264,-1.8916;2.098,-.1152,-1.7841;-.4136,-2.306,-1.8606;1.1966,.9471,-1.1249;-1.3231,-1.5144,1.0747;-1.1111,-1.5124,.1113;1.1026,2.0114,.2085;.5383,2.744,-.0638;.5842,1.5487,.9102; 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 205.8393424916 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 3.306e-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 0.018 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" 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:-.314,.7515,2.1273;-.6816,-.0792,1.7408;.3155,.4511,2.7925;-2.2803,-1.4106,1.1115;-.7529,-1.4553,-1.5607;.0003,-.8333,-1.6835;1.2483,.3264,-1.8916;2.098,-.1152,-1.7841;-.4136,-2.306,-1.8606;1.1966,.9471,-1.1249;-1.3231,-1.5144,1.0747;-1.1111,-1.5124,.1113;1.1026,2.0114,.2085;.5383,2.744,-.0638;.5842,1.5487,.9102; 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 1105 GEPOL Volume 591.7392 GEPOL Surface-area 500.0125 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42657431 205.83934249 -587.26591680 -935.73133214 348.46541534 -0.04575968 -760.48743686 379.06086256 2.00624098 25.000002817734 25.000002817734 50.000005635469 -25.060884590305 -2.231205308783 -27.292089899089 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 -530.0094 -530.0027 -529.9934 -529.9766 -529.9701 -30.3613 -30.0623 -30.0526 -29.5535 -29.5389 -15.8730 -15.8541 -15.7871 -15.7636 -15.7224 -13.0641 -12.9875 -12.0377 -11.9502 -11.4227 -10.0087 -9.9757 -9.9325 -9.8654 -9.8473 3.4661 4.5017 4.5469 5.4817 5.5460 7.5944 8.7411 8.7699 10.0275 10.0305 22.5667 23.1321 23.5010 23.6500 24.4221 25.0901 25.6132 25.8540 26.0452 27.0627 27.7124 27.7545 27.9681 28.8157 29.1668 31.4229 31.5479 32.3779 32.4985 32.6841 33.0763 33.8526 34.1783 36.6564 36.7806 47.5738 47.6238 48.1877 48.2930 48.4044 48.6051 48.6727 48.6995 48.7676 48.8431 48.9748 48.9872 49.4173 49.4470 49.5164 52.0986 52.2535 53.6317 54.3024 54.3774 68.1338 68.9728 69.1241 69.1529 69.8003 74.3126 75.1786 75.3706 75.9274 76.0535 688.3893 688.4268 694.9869 695.0242 695.8640 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 -0.920055 0.461896 0.457668 0.458015 -0.919222 0.461521 -0.919361 0.456717 0.457583 0.461612 -0.918980 0.462324 -0.919400 0.457803 0.461879 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 8.9201 0.5381 0.5423 0.5420 8.9192 0.5385 8.9194 0.5433 0.5424 0.5384 8.9190 0.5377 8.9194 0.5422 0.5381 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 -0.9201 0.4619 0.4577 0.4580 -0.9192 0.4615 -0.9194 0.4567 0.4576 0.4616 -0.9190 0.4623 -0.9194 0.4578 0.4619 1.6202 0.8142 0.7743 0.7739 1.6203 0.8142 1.6203 0.7754 0.7748 0.8141 1.6226 0.8138 1.6215 0.7741 0.8142 1.6202 0.8142 0.7743 0.7739 1.6203 0.8142 1.6203 0.7754 0.7748 0.8141 1.6226 0.8138 1.6215 0.7741 0.8142 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6489 0.7757 0.1645 0.1656 0.7754 0.6513 0.7758 0.1631 0.1631 0.7766 0.6498 0.1650 0.6508 0.7757 0.6497 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003972585 -381.394871013398 0.27012 -0.00241 0.26771 -0.67014 -0.01742 -0.68756 0.19397 0.00695 0.20092 0.76471 1.94373 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:-.327,.7531,2.1204;-.6876,-.0801,1.7336;.309,.4566,2.7775;-2.2668,-1.4124,1.109;-.7554,-1.4486,-1.563;-.0145,-.8126,-1.6843;1.2388,.3329,-1.8938;2.074,-.1318,-1.7783;-.3936,-2.3005,-1.8313;1.1932,.948,-1.1238;-1.3121,-1.5232,1.0702;-1.1026,-1.5106,.106;1.1131,2.0054,.2167;.5507,2.7326,-.065;.588,1.5452,.914; 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 206.1549374785 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 3.285e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.327,.7531,2.1204;-.6876,-.0801,1.7336;.309,.4566,2.7775;-2.2668,-1.4124,1.109;-.7554,-1.4486,-1.563;-.0145,-.8126,-1.6843;1.2388,.3329,-1.8938;2.074,-.1318,-1.7783;-.3936,-2.3005,-1.8313;1.1932,.948,-1.1238;-1.3121,-1.5232,1.0702;-1.1026,-1.5106,.106;1.1131,2.0054,.2167;.5507,2.7326,-.065;.588,1.5452,.914; 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 1105 GEPOL Volume 591.1057 GEPOL Surface-area 499.4319 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42676533 206.15493748 -587.58170281 -936.30175086 348.72004805 -0.04609781 -760.51167143 379.08490611 2.00617766 25.000003154223 25.000003154223 50.000006308446 -25.063842906408 -2.231571393169 -27.295414299577 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 -529.9977 -529.9903 -529.9873 -529.9850 -529.9820 -30.3830 -30.0783 -30.0737 -29.5611 -29.5568 -15.8871 -15.8639 -15.8086 -15.7675 -15.7348 -13.0639 -12.9870 -12.0544 -11.9694 -11.4541 -10.0110 -9.9757 -9.9298 -9.8661 -9.8485 3.4720 4.5115 4.5670 5.5116 5.5769 7.6009 8.7649 8.7956 10.0459 10.0621 22.5417 23.1407 23.4929 23.6498 24.4280 25.0965 25.6035 25.8625 26.0434 27.0710 27.7089 27.7653 27.9914 28.8864 29.2433 31.4208 31.5394 32.3633 32.5022 32.6600 33.1469 33.9193 34.2354 36.7519 36.8734 47.6335 47.6637 48.1683 48.2763 48.3900 48.5980 48.6648 48.6893 48.7586 48.8223 48.9630 48.9778 49.4292 49.4575 49.5198 52.0194 52.1610 53.6303 54.3072 54.3707 68.1404 68.9911 69.1693 69.2076 69.8089 74.4428 75.2669 75.4502 76.0037 76.1357 688.4354 688.4574 695.0650 695.0827 695.9081 -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 -0.919872 0.461644 0.457614 0.457733 -0.919521 0.462018 -0.919189 0.457001 0.457791 0.461738 -0.919310 0.462224 -0.919223 0.457700 0.461654 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 8.9199 0.5384 0.5424 0.5423 8.9195 0.5380 8.9192 0.5430 0.5422 0.5383 8.9193 0.5378 8.9192 0.5423 0.5383 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 -0.9199 0.4616 0.4576 0.4577 -0.9195 0.4620 -0.9192 0.4570 0.4578 0.4617 -0.9193 0.4622 -0.9192 0.4577 0.4617 1.6207 0.8147 0.7742 0.7741 1.6207 0.8142 1.6211 0.7751 0.7746 0.8141 1.6223 0.8140 1.6219 0.7741 0.8146 1.6207 0.8147 0.7742 0.7741 1.6207 0.8142 1.6211 0.7751 0.7746 0.8141 1.6223 0.8140 1.6219 0.7741 0.8146 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6488 0.7758 0.1649 0.1662 0.7756 0.6499 0.7755 0.1648 0.1644 0.7763 0.6496 0.1653 0.6494 0.7758 0.6498 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003990956 -381.394989094308 0.27903 0.00257 0.28159 -0.66995 -0.01651 -0.68646 0.21350 0.00260 0.21609 0.77280 1.96429 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:-.3341,.7534,2.1179;-.6893,-.0811,1.7291;.3086,.4598,2.7702;-2.2607,-1.4169,1.109;-.7568,-1.4459,-1.5635;-.0213,-.8012,-1.6859;1.235,.3368,-1.8927;2.0608,-.1442,-1.7763;-.3863,-2.2958,-1.8188;1.1956,.9478,-1.1188;-1.3065,-1.5267,1.0673;-1.098,-1.5101,.1027;1.1178,2.0042,.2224;.5566,2.7287,-.0698;.5856,1.5449,.915; 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 206.2810957148 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 3.279e-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 0.010 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:-.3341,.7534,2.1179;-.6893,-.0811,1.7291;.3086,.4598,2.7702;-2.2607,-1.4169,1.109;-.7568,-1.4459,-1.5635;-.0213,-.8012,-1.6859;1.235,.3368,-1.8927;2.0608,-.1442,-1.7763;-.3863,-2.2958,-1.8188;1.1956,.9478,-1.1188;-1.3065,-1.5267,1.0673;-1.098,-1.5101,.1027;1.1178,2.0042,.2224;.5566,2.7287,-.0698;.5856,1.5449,.915; 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 1107 GEPOL Volume 590.8440 GEPOL Surface-area 499.1703 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42686106 206.28109571 -587.70795678 -936.53569132 348.82773454 -0.04629995 -760.51601881 379.08915775 2.00616663 25.000003934086 25.000003934086 50.000007868171 -25.064189148933 -2.231684549163 -27.295873698096 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 -529.9993 -529.9950 -529.9921 -529.9904 -529.9867 -30.3878 -30.0805 -30.0774 -29.5588 -29.5580 -15.8951 -15.8677 -15.8212 -15.7676 -15.7370 -13.0589 -12.9821 -12.0579 -11.9745 -11.4651 -10.0117 -9.9756 -9.9290 -9.8658 -9.8474 3.4703 4.5114 4.5716 5.5149 5.5944 7.5963 8.7639 8.8069 10.0482 10.0664 22.5356 23.1480 23.4986 23.6561 24.4347 25.0888 25.5882 25.8597 26.0338 27.0683 27.6909 27.7574 27.9926 28.9032 29.2621 31.4247 31.5297 32.3437 32.4923 32.6589 33.1896 33.9463 34.2569 36.7706 36.9081 47.6549 47.6801 48.1687 48.2779 48.3914 48.5975 48.6662 48.6904 48.7558 48.8122 48.9591 48.9747 49.4329 49.4623 49.5240 51.9797 52.1130 53.6166 54.2971 54.3590 68.1346 68.9780 69.1521 69.2192 69.8508 74.4730 75.2829 75.4754 76.0070 76.1525 688.4433 688.4616 695.0941 695.1033 695.9218 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 -0.920030 0.461671 0.457672 0.457651 -0.919765 0.462211 -0.919126 0.457245 0.457831 0.461848 -0.919666 0.462294 -0.919283 0.457824 0.461624 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 8.9200 0.5383 0.5423 0.5423 8.9198 0.5378 8.9191 0.5428 0.5422 0.5382 8.9197 0.5377 8.9193 0.5422 0.5384 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 -0.9200 0.4617 0.4577 0.4577 -0.9198 0.4622 -0.9191 0.4572 0.4578 0.4618 -0.9197 0.4623 -0.9193 0.4578 0.4616 1.6206 0.8147 0.7741 0.7741 1.6208 0.8141 1.6216 0.7749 0.7745 0.8141 1.6219 0.8140 1.6219 0.7739 0.8146 1.6206 0.8147 0.7741 0.7741 1.6208 0.8141 1.6216 0.7749 0.7745 0.8141 1.6219 0.8140 1.6219 0.7739 0.8146 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6484 0.7757 0.1653 0.1667 0.7756 0.6487 0.7753 0.1659 0.1654 0.7760 0.6491 0.1657 0.6484 0.7756 0.6495 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003999474 -381.395032395553 0.28368 0.00567 0.28935 -0.67556 -0.01550 -0.69106 0.21113 -0.00067 0.21045 0.77819 1.97799 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:-.3414,.7518,2.1139;-.6891,-.0855,1.7237;.308,.4653,2.7629;-2.252,-1.4252,1.1102;-.7631,-1.4396,-1.5715;-.034,-.783,-1.6925;1.2281,.3404,-1.889;2.0394,-.1626,-1.7729;-.3662,-2.2925,-1.7869;1.1971,.9468,-1.1112;-1.2976,-1.5307,1.059;-1.095,-1.5045,.0925;1.1232,2.0019,.2289;.5683,2.7265,-.0749;.5815,1.5447,.9156; 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 206.4751481133 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 3.271e-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 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.3414,.7518,2.1139;-.6891,-.0855,1.7237;.308,.4653,2.7629;-2.252,-1.4252,1.1102;-.7631,-1.4396,-1.5715;-.034,-.783,-1.6925;1.2281,.3404,-1.889;2.0394,-.1626,-1.7729;-.3662,-2.2925,-1.7869;1.1971,.9468,-1.1112;-1.2976,-1.5307,1.059;-1.095,-1.5045,.0925;1.1232,2.0019,.2289;.5683,2.7265,-.0749;.5815,1.5447,.9156; 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 1110 GEPOL Volume 590.5979 GEPOL Surface-area 498.9381 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42698837 206.47514811 -587.90213648 -936.90303538 349.00089889 -0.04668944 -760.51048095 379.08349258 2.00618200 25.000006591324 25.000006591324 50.000013182649 -25.063246545114 -2.231766310146 -27.295012855260 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 -530.0183 -530.0007 -529.9969 -529.9909 -529.9887 -30.3886 -30.0819 -30.0705 -29.5579 -29.5401 -15.9064 -15.8456 -15.8328 -15.7722 -15.7393 -13.0457 -12.9712 -12.0586 -11.9836 -11.4803 -10.0100 -9.9747 -9.9257 -9.8629 -9.8422 3.4627 4.5011 4.5744 5.5150 5.6081 7.5842 8.7605 8.8214 10.0556 10.0736 22.5081 23.1671 23.5111 23.6753 24.4361 25.0683 25.5637 25.8493 26.0173 27.0555 27.6568 27.7428 27.9790 28.9250 29.2815 31.4294 31.5174 32.3083 32.4999 32.6390 33.2459 33.9807 34.2816 36.7835 36.9554 47.6861 47.7028 48.1780 48.2856 48.3976 48.6072 48.6627 48.6970 48.7538 48.8030 48.9578 48.9768 49.4374 49.4718 49.5329 51.9437 52.0208 53.5948 54.2882 54.3294 68.0695 68.9748 69.1434 69.2240 69.8280 74.5023 75.3100 75.4987 76.0203 76.1708 688.4482 688.4720 695.1288 695.1514 695.9485 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 -0.920250 0.461757 0.457670 0.457604 -0.919919 0.462484 -0.919009 0.457516 0.457830 0.462079 -0.920150 0.462108 -0.919303 0.457944 0.461640 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 8.9203 0.5382 0.5423 0.5424 8.9199 0.5375 8.9190 0.5425 0.5422 0.5379 8.9201 0.5379 8.9193 0.5421 0.5384 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 -0.9203 0.4618 0.4577 0.4576 -0.9199 0.4625 -0.9190 0.4575 0.4578 0.4621 -0.9201 0.4621 -0.9193 0.4579 0.4616 1.6203 0.8147 0.7741 0.7742 1.6215 0.8137 1.6223 0.7747 0.7745 0.8140 1.6211 0.8143 1.6219 0.7738 0.8146 1.6203 0.8147 0.7741 0.7742 1.6215 0.8137 1.6223 0.7747 0.7745 0.8140 1.6211 0.8143 1.6219 0.7738 0.8146 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6476 0.7756 0.1658 0.1674 0.7756 0.6469 0.7752 0.1678 0.1669 0.7755 0.6482 0.1664 0.6467 0.7754 0.6490 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004012617 -381.395054468418 0.29932 0.00974 0.30906 -0.68046 -0.01158 -0.69204 0.23631 -0.00322 0.23309 0.79295 2.01551 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:-.3345,.7516,2.1153;-.6869,-.0843,1.7268;.3073,.4641,2.7707;-2.2569,-1.4259,1.1112;-.7594,-1.4422,-1.5683;-.0268,-.7915,-1.6918;1.2324,.3377,-1.8904;2.0487,-.1573,-1.7711;-.3764,-2.2922,-1.8032;1.1947,.9459,-1.1144;-1.3017,-1.5266,1.0619;-1.0976,-1.5059,.096;1.1177,2.0033,.2227;.5639,2.732,-.0711;.5828,1.5453,.9135; 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 206.4393534631 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 3.270e-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 0.019 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" 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:-.3345,.7516,2.1153;-.6869,-.0843,1.7268;.3073,.4641,2.7707;-2.2569,-1.4259,1.1112;-.7594,-1.4422,-1.5683;-.0268,-.7915,-1.6918;1.2324,.3377,-1.8904;2.0487,-.1573,-1.7711;-.3764,-2.2922,-1.8032;1.1947,.9459,-1.1144;-1.3017,-1.5266,1.0619;-1.0976,-1.5059,.096;1.1177,2.0033,.2227;.5639,2.732,-.0711;.5828,1.5453,.9135; 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 1109 GEPOL Volume 590.4560 GEPOL Surface-area 498.7434 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42694354 206.43935346 -587.86629701 -936.84916180 348.98286479 -0.04636756 -760.52059124 379.09364770 2.00615493 25.000006273461 25.000006273461 50.000012546923 -25.064713382128 -2.231845087673 -27.296558469801 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 -529.9988 -529.9969 -529.9957 -529.9887 -529.9858 -30.3912 -30.0811 -30.0793 -29.5608 -29.5511 -15.9045 -15.8632 -15.8350 -15.7807 -15.7550 -13.0518 -12.9781 -12.0553 -11.9717 -11.4625 -10.0120 -9.9750 -9.9278 -9.8643 -9.8462 3.4715 4.5121 4.5768 5.5156 5.6092 7.5981 8.7685 8.8243 10.0635 10.0761 22.5157 23.1650 23.5139 23.6757 24.4392 25.0777 25.5738 25.8493 26.0196 27.0567 27.6734 27.7415 27.9898 28.9041 29.2555 31.4448 31.5273 32.3396 32.5148 32.6629 33.2250 33.9615 34.2668 36.7526 36.9245 47.6723 47.6894 48.1796 48.2860 48.3956 48.6024 48.6609 48.6966 48.7519 48.8031 48.9568 48.9750 49.4353 49.4686 49.5294 51.9890 52.0740 53.5977 54.2908 54.3420 68.1245 69.0066 69.1834 69.2404 69.8775 74.5079 75.3185 75.5220 76.0434 76.1890 688.4547 688.4755 695.1173 695.1392 695.9406 -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 -0.920421 0.461886 0.457674 0.457683 -0.920013 0.462479 -0.919191 0.457517 0.457610 0.462157 -0.920059 0.462348 -0.919495 0.457993 0.461833 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 8.9204 0.5381 0.5423 0.5423 8.9200 0.5375 8.9192 0.5425 0.5424 0.5378 8.9201 0.5377 8.9195 0.5420 0.5382 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 -0.9204 0.4619 0.4577 0.4577 -0.9200 0.4625 -0.9192 0.4575 0.4576 0.4622 -0.9201 0.4623 -0.9195 0.4580 0.4618 1.6200 0.8146 0.7741 0.7742 1.6209 0.8138 1.6220 0.7747 0.7746 0.8139 1.6213 0.8140 1.6216 0.7739 0.8145 1.6200 0.8146 0.7741 0.7742 1.6209 0.8138 1.6220 0.7747 0.7746 0.8139 1.6213 0.8140 1.6216 0.7739 0.8145 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6476 0.7756 0.1656 0.1672 0.7755 0.6472 0.7754 0.1670 0.1667 0.7756 0.6482 0.1662 0.6472 0.7754 0.6489 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004006162 -381.395064940651 0.28635 0.00799 0.29434 -0.68033 -0.01192 -0.69225 0.23675 -0.00167 0.23508 0.78810 2.00319 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:-.3345,.7516,2.1153;-.6869,-.0843,1.7268;.3073,.4641,2.7707;-2.2569,-1.4259,1.1112;-.7594,-1.4422,-1.5683;-.0268,-.7915,-1.6918;1.2324,.3377,-1.8904;2.0487,-.1573,-1.7711;-.3764,-2.2922,-1.8032;1.1947,.9459,-1.1144;-1.3017,-1.5266,1.0619;-1.0976,-1.5059,.096;1.1177,2.0033,.2227;.5639,2.732,-.0711;.5828,1.5453,.9135; 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 206.4393534631 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 3.270e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 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:-.3345,.7516,2.1153;-.6869,-.0843,1.7268;.3073,.4641,2.7707;-2.2569,-1.4259,1.1112;-.7594,-1.4422,-1.5683;-.0268,-.7915,-1.6918;1.2324,.3377,-1.8904;2.0487,-.1573,-1.7711;-.3764,-2.2922,-1.8032;1.1947,.9459,-1.1144;-1.3017,-1.5266,1.0619;-1.0976,-1.5059,.096;1.1177,2.0033,.2227;.5639,2.732,-.0711;.5828,1.5453,.9135; 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 1109 GEPOL Volume 590.4560 GEPOL Surface-area 498.7434 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42689728 206.43935346 -587.86625074 -936.84654668 348.98029593 -0.04636831 -760.51732905 379.09043177 2.00616335 25.000006273862 25.000006273862 50.000012547724 -25.064625722501 -2.231841949506 -27.296467672007 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 -529.9994 -529.9906 -529.9872 -529.9827 -529.9817 -30.3890 -30.0802 -30.0757 -29.5590 -29.5482 -15.9031 -15.8602 -15.8333 -15.7800 -15.7535 -13.0503 -12.9763 -12.0531 -11.9704 -11.4606 -10.0094 -9.9738 -9.9261 -9.8633 -9.8432 3.4723 4.5135 4.5776 5.5165 5.6110 7.5995 8.7700 8.8254 10.0647 10.0777 22.5170 23.1656 23.5145 23.6762 24.4401 25.0790 25.5762 25.8501 26.0206 27.0576 27.6747 27.7424 27.9915 28.9053 29.2570 31.4472 31.5290 32.3415 32.5161 32.6651 33.2272 33.9633 34.2682 36.7540 36.9260 47.6740 47.6911 48.1810 48.2873 48.3979 48.6045 48.6621 48.6980 48.7529 48.8050 48.9585 48.9766 49.4366 49.4702 49.5310 51.9903 52.0759 53.5990 54.2925 54.3430 68.1265 69.0079 69.1847 69.2413 69.8802 74.5097 75.3200 75.5231 76.0443 76.1907 688.4585 688.4803 695.1244 695.1407 695.9449 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 -0.920389 0.461863 0.457669 0.457677 -0.919829 0.462364 -0.919221 0.457507 0.457590 0.462156 -0.920038 0.462298 -0.919420 0.457970 0.461802 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 8.9204 0.5381 0.5423 0.5423 8.9198 0.5376 8.9192 0.5425 0.5424 0.5378 8.9200 0.5377 8.9194 0.5420 0.5382 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 -0.9204 0.4619 0.4577 0.4577 -0.9198 0.4624 -0.9192 0.4575 0.4576 0.4622 -0.9200 0.4623 -0.9194 0.4580 0.4618 1.6200 0.8146 0.7741 0.7742 1.6211 0.8139 1.6219 0.7747 0.7746 0.8139 1.6213 0.8141 1.6217 0.7739 0.8145 1.6200 0.8146 0.7741 0.7742 1.6211 0.8139 1.6219 0.7747 0.7746 0.8139 1.6213 0.8141 1.6217 0.7739 0.8145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6477 0.7756 0.1656 0.1672 0.7755 0.6474 0.7754 0.1670 0.1666 0.7756 0.6482 0.1663 0.6472 0.7754 0.6490 0 1 0 2 0 14 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.004006162 -381.395018680052 0.28635 0.00798 0.29433 -0.68033 -0.01215 -0.69248 0.23675 -0.00171 0.23503 0.78829 2.00366