Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.058,.8977,-1.3812;-.7471,.1621,-1.2281;.7131,.5102,-1.9097;-1.6027,-2.2807,2.0509;.1636,-.7574,2.149;.7351,1.1963,1.4729;1.9485,-.1295,-2.6338;1.7863,-1.0702,-2.7583;-1.6969,-.9633,-.9054;-2.5882,-.6576,-1.0832;1.9797,.2315,-3.5253;-1.6646,-1.1125,.0576;.9224,-.1838,2.3638;.8335,-.0842,3.3431;-1.4915,-1.3623,1.7802;-2.1713,-.8783,2.258;.7624,1.8868,.7529;1.6876,2.0761,.6186;.285,1.2338,-.4622; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 297.2001978672 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.511e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.058,.8977,-1.3812;-.7471,.1621,-1.2281;.7131,.5102,-1.9097;-1.6027,-2.2807,2.0509;.1636,-.7574,2.149;.7351,1.1963,1.4729;1.9485,-.1295,-2.6338;1.7863,-1.0702,-2.7583;-1.6969,-.9633,-.9054;-2.5882,-.6576,-1.0832;1.9797,.2315,-3.5253;-1.6646,-1.1125,.0576;.9224,-.1838,2.3638;.8335,-.0842,3.3431;-1.4915,-1.3623,1.7802;-2.1713,-.8783,2.258;.7624,1.8868,.7529;1.6876,2.0761,.6186;.285,1.2338,-.4622; 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 1377 GEPOL Volume 716.3040 GEPOL Surface-area 598.9173 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16561926 297.20019787 -755.36581713 -1212.36034387 456.99452674 -0.13145050 -913.42772638 455.26210712 2.00637767 29.999999691494 29.999999691494 59.999999382989 -30.110304261868 -2.682330201979 -32.792634463847 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.5058 -531.0393 -530.9520 -530.6037 -530.5314 -530.3776 -32.0806 -31.0637 -30.8778 -30.6693 -30.4105 -29.9970 -17.3762 -17.3544 -16.5876 -16.5142 -16.4902 -16.3620 -15.8485 -13.6904 -13.4109 -12.9926 -12.5643 -12.2938 -11.9481 -10.8731 -10.7009 -10.5815 -10.4778 -10.2159 2.9626 3.6652 4.2769 4.6748 5.1399 6.0635 6.0933 6.8970 7.8633 8.5647 8.9456 10.0764 10.2987 20.9345 21.5275 21.9888 22.8373 23.3146 23.4799 23.7392 24.7452 25.2982 25.4661 25.8225 26.1123 26.4241 27.1983 27.4825 28.0858 28.5290 28.9949 30.5429 30.8334 31.3976 31.4994 31.6074 32.0570 32.7495 33.1491 33.4176 34.2060 35.0288 37.5319 37.9647 46.5292 46.5784 46.9727 47.2542 47.5308 47.7565 47.8184 47.8899 47.9010 47.9505 48.1298 48.1777 48.2983 48.6825 48.7604 49.3379 49.6418 50.1013 51.0111 52.5287 52.8554 53.5411 54.0217 64.7360 64.9949 67.3849 68.2442 68.9366 72.0278 72.2432 73.0484 73.3653 74.6850 75.1944 78.1921 78.7433 686.9416 687.8216 691.0557 693.9102 694.9762 697.9322 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.902995 0.509109 0.507784 0.487835 0.471352 0.479054 -0.859108 0.484103 -0.899880 0.475846 0.484536 0.480597 -0.901862 0.464161 -0.846289 0.486850 -0.904131 0.474156 0.508883 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9030 0.4909 0.4922 0.5122 0.5286 0.5209 8.8591 0.5159 8.8999 0.5242 0.5155 0.5194 8.9019 0.5358 8.8463 0.5132 8.9041 0.5258 0.4911 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9030 0.5091 0.5078 0.4878 0.4714 0.4791 -0.8591 0.4841 -0.8999 0.4758 0.4845 0.4806 -0.9019 0.4642 -0.8463 0.4868 -0.9041 0.4742 0.5089 1.6773 0.7699 0.7711 0.7463 0.7948 0.7971 1.7181 0.7507 1.6708 0.7586 0.7498 0.7902 1.6541 0.7700 1.7631 0.7475 1.6656 0.7598 0.7655 1.6773 0.7699 0.7711 0.7463 0.7948 0.7971 1.7181 0.7507 1.6708 0.7586 0.7498 0.7902 1.6541 0.7700 1.7631 0.7475 1.6656 0.7598 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5409 0.5669 0.5149 0.2279 0.2026 0.7457 0.6802 0.1148 0.1742 0.6223 0.7510 0.7506 0.7589 0.6551 0.1332 0.7708 0.7461 0.7599 0.2495 0 1 0 2 0 18 1 8 2 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 16 18 -0.005603670 -458.126101464965 -1.17777 -0.09949 -1.27725 -1.44031 0.02756 -1.41275 0.85304 -0.51949 0.33355 1.93352 4.91461 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0578,.899,-1.3883;-.7413,.1563,-1.2054;.7218,.4955,-1.8948;-1.6158,-2.2954,2.0462;.1248,-.7149,2.1739;.7972,1.151,1.4524;1.9499,-.1255,-2.6388;1.7829,-1.067,-2.7597;-1.7067,-.9655,-.9174;-2.6018,-.6527,-1.0846;1.9785,.2324,-3.5331;-1.6699,-1.1395,.0475;.9377,-.211,2.3904;.841,-.0507,3.3407;-1.5,-1.3791,1.7716;-2.1696,-.8857,2.2586;.7596,1.8768,.7686;1.6811,2.1137,.6118;.2851,1.277,-.4796; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.2169650841 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.504e-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 0.009 sec Total time needed 0.013 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0578,.899,-1.3883;-.7413,.1563,-1.2054;.7218,.4955,-1.8948;-1.6158,-2.2954,2.0462;.1248,-.7149,2.1739;.7972,1.151,1.4524;1.9499,-.1255,-2.6388;1.7829,-1.067,-2.7597;-1.7067,-.9655,-.9174;-2.6018,-.6527,-1.0846;1.9785,.2324,-3.5331;-1.6699,-1.1395,.0475;.9377,-.211,2.3904;.841,-.0507,3.3407;-1.5,-1.3791,1.7716;-2.1696,-.8857,2.2586;.7596,1.8768,.7686;1.6811,2.1137,.6118;.2851,1.277,-.4796; 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 1379 GEPOL Volume 717.0720 GEPOL Surface-area 598.8553 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16792966 296.21696508 -754.38489474 -1210.39241482 456.00752008 -0.13191066 -913.37959873 455.21166907 2.00649425 30.000023551840 30.000023551840 60.000047103680 -30.104083104017 -2.681627873031 -32.785710977048 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.5093 -531.0704 -530.9614 -530.6367 -530.5854 -530.3483 -32.0153 -31.0624 -30.8646 -30.6424 -30.3798 -30.0497 -17.3091 -17.2832 -16.5970 -16.5012 -16.4497 -16.3004 -15.9241 -13.6879 -13.3998 -12.9785 -12.5469 -12.3335 -11.9865 -10.8756 -10.7177 -10.5826 -10.4742 -10.2328 2.9536 3.6522 4.2694 4.6381 5.1742 6.0451 6.0766 6.8418 7.9164 8.4798 8.9820 10.0235 10.2854 21.0093 21.7099 21.9739 22.8659 23.4047 23.4558 23.7595 24.7163 25.3528 25.5566 25.8356 26.1515 26.3782 27.2256 27.4397 28.1657 28.4788 29.1586 30.3806 30.7768 31.3377 31.4609 31.6367 32.0660 32.7343 32.9390 33.5107 34.1710 34.8572 37.6206 38.2353 46.6227 46.6553 46.9156 47.2032 47.5347 47.7873 47.8267 47.8763 47.9071 47.9530 48.1384 48.1534 48.2392 48.6654 48.6911 49.2372 49.4727 50.0526 51.1313 52.5758 52.8804 53.4686 53.9544 64.6748 64.9415 67.9868 68.4520 68.7897 72.1368 72.1929 73.0197 73.5400 74.4174 75.2801 78.1769 78.7524 686.9183 687.8158 691.1568 693.9963 695.1936 697.9943 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.905148 0.508385 0.507367 0.488711 0.470274 0.478132 -0.858750 0.484295 -0.899189 0.476271 0.484757 0.481137 -0.902737 0.464944 -0.844998 0.487595 -0.904739 0.474605 0.509086 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9051 0.4916 0.4926 0.5113 0.5297 0.5219 8.8587 0.5157 8.8992 0.5237 0.5152 0.5189 8.9027 0.5351 8.8450 0.5124 8.9047 0.5254 0.4909 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9051 0.5084 0.5074 0.4887 0.4703 0.4781 -0.8587 0.4843 -0.8992 0.4763 0.4848 0.4811 -0.9027 0.4649 -0.8450 0.4876 -0.9047 0.4746 0.5091 1.6761 0.7696 0.7707 0.7455 0.7965 0.7980 1.7184 0.7504 1.6725 0.7583 0.7497 0.7891 1.6526 0.7687 1.7663 0.7466 1.6656 0.7594 0.7658 1.6761 0.7696 0.7707 0.7455 0.7965 0.7980 1.7184 0.7504 1.6725 0.7583 0.7497 0.7891 1.6526 0.7687 1.7663 0.7466 1.6656 0.7594 0.7658 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5384 0.5659 0.5149 0.2301 0.2032 0.7448 0.6776 0.1192 0.1763 0.6210 0.7508 0.7505 0.7584 0.6541 0.1332 0.7699 0.7454 0.7596 0.2501 0 1 0 2 0 18 1 8 2 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 16 18 -0.005575568 -458.128619321250 -1.16716 -0.11322 -1.28038 -1.30724 0.02407 -1.28317 0.82829 -0.51343 0.31486 1.83984 4.67651 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0577,.8961,-1.3888;-.7306,.141,-1.1967;.734,.4966,-1.8823;-1.6175,-2.3052,2.0382;.1005,-.7035,2.204;.8288,1.1242,1.4328;1.9489,-.1245,-2.6399;1.7755,-1.0653,-2.7609;-1.7115,-.9646,-.9218;-2.604,-.6389,-1.0855;1.9713,.234,-3.5346;-1.6779,-1.151,.0428;.9307,-.2207,2.3996;.8601,-.017,3.339;-1.5014,-1.3884,1.7647;-2.173,-.8959,2.2506;.7635,1.8676,.7712;1.6792,2.1344,.6115;.2779,1.2956,-.4842; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.1038123427 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.502e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0577,.8961,-1.3888;-.7306,.141,-1.1967;.734,.4966,-1.8823;-1.6175,-2.3052,2.0382;.1005,-.7035,2.204;.8288,1.1242,1.4328;1.9489,-.1245,-2.6399;1.7755,-1.0653,-2.7609;-1.7115,-.9646,-.9218;-2.604,-.6389,-1.0855;1.9713,.234,-3.5346;-1.6779,-1.151,.0428;.9307,-.2207,2.3996;.8601,-.017,3.339;-1.5014,-1.3884,1.7647;-2.173,-.8959,2.2506;.7635,1.8676,.7712;1.6792,2.1344,.6115;.2779,1.2956,-.4842; 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 1373 GEPOL Volume 716.0967 GEPOL Surface-area 597.6155 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16837313 296.10381234 -754.27218547 -1210.18703806 455.91485259 -0.13174696 -913.36543402 455.19706089 2.00652753 30.000026177755 30.000026177755 60.000052355510 -30.102650616135 -2.681637793208 -32.784288409343 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4686 -531.0800 -530.9709 -530.6468 -530.5799 -530.3495 -31.9684 -31.0679 -30.8641 -30.6365 -30.3685 -30.0584 -17.2639 -17.2445 -16.6015 -16.4983 -16.4381 -16.2936 -16.0009 -13.6935 -13.3734 -12.9712 -12.5374 -12.3362 -11.9818 -10.8742 -10.7265 -10.5780 -10.4633 -10.2372 2.9579 3.6495 4.2592 4.6308 5.1789 6.0380 6.0690 6.8438 7.9666 8.4578 9.0240 10.0206 10.3009 21.0208 21.7465 21.9660 22.8878 23.3730 23.5109 23.8076 24.6847 25.3388 25.5999 25.8269 26.1733 26.3656 27.1993 27.4308 28.1846 28.4186 29.1748 30.3457 30.7468 31.3108 31.4421 31.6813 32.0879 32.7432 32.9363 33.5372 34.1868 34.7650 37.5928 38.3381 46.6590 46.7161 46.9212 47.1628 47.5298 47.8030 47.8467 47.8642 47.8947 47.9545 48.1563 48.1709 48.2406 48.6225 48.6530 49.1983 49.4303 50.0427 51.2261 52.5783 52.9071 53.4363 53.9016 64.6821 64.9063 68.0734 68.6294 68.8428 72.1212 72.1704 73.0692 73.6638 74.3381 75.4129 78.1939 78.8477 686.9082 687.8433 691.1915 694.0228 695.3161 698.0318 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.906361 0.508024 0.506955 0.489043 0.470652 0.478054 -0.858660 0.484461 -0.898748 0.476529 0.484939 0.481456 -0.904077 0.465713 -0.844388 0.487886 -0.905322 0.474633 0.509209 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9064 0.4920 0.4930 0.5110 0.5293 0.5219 8.8587 0.5155 8.8987 0.5235 0.5151 0.5185 8.9041 0.5343 8.8444 0.5121 8.9053 0.5254 0.4908 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9064 0.5080 0.5070 0.4890 0.4707 0.4781 -0.8587 0.4845 -0.8987 0.4765 0.4849 0.4815 -0.9041 0.4657 -0.8444 0.4879 -0.9053 0.4746 0.5092 1.6755 0.7691 0.7706 0.7452 0.7965 0.7980 1.7185 0.7502 1.6730 0.7581 0.7496 0.7886 1.6501 0.7679 1.7678 0.7462 1.6646 0.7595 0.7658 1.6755 0.7691 0.7706 0.7452 0.7965 0.7980 1.7185 0.7502 1.6730 0.7581 0.7496 0.7886 1.6501 0.7679 1.7678 0.7462 1.6646 0.7595 0.7658 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5366 0.5656 0.5152 0.2312 0.2032 0.7445 0.6757 0.1210 0.1770 0.6200 0.7506 0.7503 0.7581 0.6532 0.1337 0.7690 0.7451 0.7596 0.2497 0 1 0 2 0 18 1 8 2 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 16 18 -0.005567767 -458.129079120948 -1.14031 -0.11959 -1.25990 -1.23128 0.01925 -1.21203 0.83080 -0.50718 0.32363 1.77795 4.51918 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0555,.8937,-1.3863;-.7349,.1451,-1.1815;.7304,.4825,-1.8802;-1.6149,-2.3137,2.03;.0868,-.6978,2.2257;.8389,1.1033,1.4165;1.9475,-.1222,-2.64;1.773,-1.0624,-2.7636;-1.7098,-.9612,-.9231;-2.5997,-.6278,-1.0863;1.9619,.2395,-3.5337;-1.6813,-1.1555,.0406;.9272,-.2278,2.4022;.8699,.0272,3.3321;-1.5014,-1.3948,1.7615;-2.1824,-.9094,2.2413;.7687,1.8572,.7712;1.6796,2.1416,.6222;.293,1.2973,-.4888; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.2954997507 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.472e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.037 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0555,.8937,-1.3863;-.7349,.1451,-1.1815;.7304,.4825,-1.8802;-1.6149,-2.3137,2.03;.0868,-.6978,2.2257;.8389,1.1033,1.4165;1.9475,-.1222,-2.64;1.773,-1.0624,-2.7636;-1.7098,-.9612,-.9231;-2.5997,-.6278,-1.0863;1.9619,.2395,-3.5337;-1.6813,-1.1555,.0406;.9272,-.2278,2.4022;.8699,.0272,3.3321;-1.5014,-1.3948,1.7615;-2.1824,-.9094,2.2413;.7687,1.8572,.7712;1.6796,2.1416,.6222;.293,1.2973,-.4888; 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 1381 GEPOL Volume 715.1182 GEPOL Surface-area 596.8581 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16856367 296.29549975 -754.46406342 -1210.58012521 456.11606179 -0.13186475 -913.37714762 455.20858395 2.00650247 30.000018918096 30.000018918096 60.000037836192 -30.103930302084 -2.681906977383 -32.785837279467 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4588 -531.0875 -530.9753 -530.6639 -530.5696 -530.3423 -31.9575 -31.0726 -30.8703 -30.6498 -30.3738 -30.0515 -17.2527 -17.2335 -16.6017 -16.4995 -16.4411 -16.3079 -16.0506 -13.6980 -13.3482 -12.9628 -12.5439 -12.3367 -11.9785 -10.8789 -10.7335 -10.5843 -10.4680 -10.2266 2.9641 3.6539 4.2580 4.6324 5.1725 6.0360 6.0666 6.8625 7.9943 8.4557 9.0770 10.0453 10.3505 21.0218 21.7514 21.9590 22.8800 23.3593 23.5453 23.8326 24.6753 25.3248 25.6346 25.8186 26.1834 26.3645 27.1859 27.4126 28.2149 28.3732 29.1889 30.3362 30.7251 31.2943 31.4323 31.7141 32.1080 32.7683 32.9243 33.5703 34.1890 34.7184 37.6080 38.4125 46.6615 46.7420 46.9418 47.1464 47.5121 47.7885 47.8582 47.8677 47.9033 47.9492 48.1372 48.1974 48.2599 48.5922 48.6793 49.2182 49.4582 50.0425 51.2448 52.5583 52.9311 53.4087 53.8907 64.6968 64.9093 68.0635 68.6525 68.9703 72.1083 72.1563 73.1114 73.7092 74.3085 75.5861 78.2688 78.9936 686.9182 687.8704 691.2385 694.0419 695.4426 698.0892 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908087 0.507923 0.506644 0.489137 0.470865 0.477975 -0.858316 0.484565 -0.898191 0.476877 0.485016 0.481701 -0.904104 0.466014 -0.844283 0.488001 -0.905933 0.474829 0.509367 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9081 0.4921 0.4934 0.5109 0.5291 0.5220 8.8583 0.5154 8.8982 0.5231 0.5150 0.5183 8.9041 0.5340 8.8443 0.5120 8.9059 0.5252 0.4906 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9081 0.5079 0.5066 0.4891 0.4709 0.4780 -0.8583 0.4846 -0.8982 0.4769 0.4850 0.4817 -0.9041 0.4660 -0.8443 0.4880 -0.9059 0.4748 0.5094 1.6726 0.7687 0.7706 0.7451 0.7965 0.7984 1.7190 0.7500 1.6742 0.7577 0.7495 0.7884 1.6497 0.7677 1.7682 0.7461 1.6633 0.7594 0.7654 1.6726 0.7687 0.7706 0.7451 0.7965 0.7984 1.7190 0.7500 1.6742 0.7577 0.7495 0.7884 1.6497 0.7677 1.7682 0.7461 1.6633 0.7594 0.7654 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5344 0.5649 0.5149 0.2330 0.2040 0.7445 0.6751 0.1213 0.1781 0.6191 0.7505 0.7502 0.7578 0.6527 0.1342 0.7686 0.7450 0.7594 0.2497 0 1 0 2 0 18 1 8 2 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 16 18 -0.005570664 -458.129249308498 -1.15114 -0.12296 -1.27410 -1.17702 0.01390 -1.16312 0.82911 -0.50292 0.32619 1.75573 4.46270 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0556,.8906,-1.3842;-.73,.135,-1.1871;.7359,.4903,-1.8781;-1.6105,-2.318,2.026;.0863,-.6929,2.2239;.8461,1.0996,1.4147;1.9461,-.1232,-2.6394;1.7685,-1.0626,-2.7647;-1.7088,-.959,-.9199;-2.5961,-.6195,-1.0838;1.9566,.2408,-3.5322;-1.6813,-1.1496,.0438;.9258,-.2271,2.4043;.8646,.0419,3.3269;-1.5012,-1.3969,1.763;-2.1912,-.9195,2.238;.7735,1.8513,.7699;1.6809,2.1422,.6226;.2875,1.2913,-.4839; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.5009264333 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.455e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0556,.8906,-1.3842;-.73,.135,-1.1871;.7359,.4903,-1.8781;-1.6105,-2.318,2.026;.0863,-.6929,2.2239;.8461,1.0996,1.4147;1.9461,-.1232,-2.6394;1.7685,-1.0626,-2.7647;-1.7088,-.959,-.9199;-2.5961,-.6195,-1.0838;1.9566,.2408,-3.5322;-1.6813,-1.1496,.0438;.9258,-.2271,2.4043;.8646,.0419,3.3269;-1.5012,-1.3969,1.763;-2.1912,-.9195,2.238;.7735,1.8513,.7699;1.6809,2.1422,.6226;.2875,1.2913,-.4839; 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 1377 GEPOL Volume 714.5632 GEPOL Surface-area 596.1518 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16862389 296.50092643 -754.66955032 -1210.97136263 456.30181231 -0.13176014 -913.39379160 455.22516771 2.00646593 30.000022671142 30.000022671142 60.000045342285 -30.106509669794 -2.682212174723 -32.788721844517 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4419 -531.0860 -530.9741 -530.6643 -530.5584 -530.3135 -31.9544 -31.0738 -30.8726 -30.6680 -30.3824 -30.0687 -17.2593 -17.2323 -16.5978 -16.5001 -16.4524 -16.3310 -16.0926 -13.7054 -13.3471 -12.9589 -12.5459 -12.3327 -11.9741 -10.8761 -10.7355 -10.5846 -10.4676 -10.2258 2.9718 3.6562 4.2718 4.6405 5.1934 6.0357 6.0666 6.8833 8.0191 8.4794 9.1141 10.0778 10.3905 21.0218 21.7213 21.9511 22.8822 23.3609 23.5455 23.8614 24.6716 25.3265 25.6272 25.8279 26.1980 26.3777 27.1879 27.4135 28.1981 28.3727 29.1908 30.3498 30.7480 31.2944 31.4351 31.7458 32.1237 32.7804 32.9329 33.6015 34.2233 34.7462 37.6060 38.4221 46.6720 46.7487 46.9558 47.1444 47.5206 47.7908 47.8536 47.8725 47.8940 47.9492 48.1286 48.1955 48.2577 48.5697 48.6589 49.2214 49.4698 50.0565 51.2579 52.5755 52.9439 53.4550 53.9113 64.7000 64.9009 68.1109 68.7011 69.0526 72.0987 72.1658 73.2082 73.8474 74.3672 75.6925 78.3825 79.1269 686.9348 687.9068 691.2670 694.0824 695.4884 698.1245 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908971 0.508207 0.506565 0.489116 0.470923 0.478224 -0.858249 0.484573 -0.898067 0.477058 0.485026 0.481832 -0.903837 0.466057 -0.844409 0.487994 -0.906323 0.474818 0.509461 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9090 0.4918 0.4934 0.5109 0.5291 0.5218 8.8582 0.5154 8.8981 0.5229 0.5150 0.5182 8.9038 0.5339 8.8444 0.5120 8.9063 0.5252 0.4905 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9090 0.5082 0.5066 0.4891 0.4709 0.4782 -0.8582 0.4846 -0.8981 0.4771 0.4850 0.4818 -0.9038 0.4661 -0.8444 0.4880 -0.9063 0.4748 0.5095 1.6716 0.7681 0.7707 0.7451 0.7966 0.7982 1.7192 0.7501 1.6742 0.7576 0.7494 0.7884 1.6500 0.7677 1.7680 0.7460 1.6623 0.7595 0.7653 1.6716 0.7681 0.7707 0.7451 0.7966 0.7982 1.7192 0.7501 1.6742 0.7576 0.7494 0.7884 1.6500 0.7677 1.7680 0.7460 1.6623 0.7595 0.7653 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5332 0.5649 0.5150 0.2336 0.2040 0.7445 0.6755 0.1209 0.1784 0.6187 0.7505 0.7502 0.7576 0.6522 0.1345 0.7685 0.7450 0.7595 0.2493 0 1 0 2 0 18 1 8 2 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 16 18 -0.005576447 -458.129318217305 -1.15900 -0.12413 -1.28313 -1.15302 0.01022 -1.14280 0.80776 -0.50036 0.30741 1.74554 4.43682 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0545,.8881,-1.3826;-.7308,.1328,-1.1882;.7361,.4894,-1.8793;-1.6056,-2.3215,2.0206;.0823,-.6883,2.2286;.8592,1.0896,1.4132;1.9458,-.1238,-2.6399;1.7676,-1.0627,-2.7672;-1.7077,-.9551,-.9179;-2.5933,-.6108,-1.0792;1.9515,.243,-3.5315;-1.6791,-1.1488,.0449;.9293,-.2344,2.4061;.8603,.0657,3.3195;-1.504,-1.3976,1.7641;-2.205,-.9313,2.2343;.7762,1.8439,.7708;1.6782,2.1522,.6247;.2904,1.2842,-.4814; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.5675985727 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.441e-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 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0545,.8881,-1.3826;-.7308,.1328,-1.1882;.7361,.4894,-1.8793;-1.6056,-2.3215,2.0206;.0823,-.6883,2.2286;.8592,1.0896,1.4132;1.9458,-.1238,-2.6399;1.7676,-1.0627,-2.7672;-1.7077,-.9551,-.9179;-2.5933,-.6108,-1.0792;1.9515,.243,-3.5315;-1.6791,-1.1488,.0449;.9293,-.2344,2.4061;.8603,.0657,3.3195;-1.504,-1.3976,1.7641;-2.205,-.9313,2.2343;.7762,1.8439,.7708;1.6782,2.1522,.6247;.2904,1.2842,-.4814; 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 1382 GEPOL Volume 714.4863 GEPOL Surface-area 596.0102 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16867224 296.56759857 -754.73627081 -1211.11181801 456.37554720 -0.13184340 -913.39719742 455.22852518 2.00645862 30.000023808225 30.000023808225 60.000047616449 -30.106683152910 -2.682296778035 -32.788979930946 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4243 -531.0874 -530.9749 -530.6703 -530.5661 -530.3383 -31.9464 -31.0736 -30.8741 -30.6706 -30.3852 -30.0677 -17.2595 -17.2262 -16.5927 -16.5023 -16.4598 -16.3264 -16.1010 -13.7078 -13.3433 -12.9522 -12.5454 -12.3355 -11.9790 -10.8751 -10.7406 -10.5870 -10.4673 -10.2292 2.9718 3.6581 4.2645 4.6433 5.1883 6.0341 6.0669 6.8957 8.0108 8.4776 9.1103 10.1013 10.4134 21.0336 21.7076 21.9384 22.8748 23.3636 23.5451 23.8664 24.6570 25.3194 25.6273 25.8396 26.2013 26.3758 27.1837 27.4091 28.1997 28.3673 29.1891 30.3349 30.7516 31.2965 31.4308 31.7514 32.1210 32.7877 32.9021 33.6110 34.2313 34.7555 37.6098 38.4237 46.6826 46.7579 46.9567 47.1427 47.5204 47.7871 47.8535 47.8852 47.8904 47.9477 48.1230 48.1965 48.2611 48.5580 48.6610 49.2180 49.4952 50.0710 51.2447 52.5641 52.9470 53.4572 53.9051 64.6964 64.9014 68.0888 68.6780 69.0921 72.0872 72.1711 73.2371 73.8215 74.3886 75.6487 78.4584 79.2279 686.9376 687.9127 691.2694 694.0954 695.4967 698.1627 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.909767 0.508428 0.506392 0.489082 0.471023 0.478274 -0.858180 0.484595 -0.897948 0.477300 0.485025 0.482022 -0.903573 0.466324 -0.844348 0.488052 -0.907075 0.474993 0.509382 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9098 0.4916 0.4936 0.5109 0.5290 0.5217 8.8582 0.5154 8.8979 0.5227 0.5150 0.5180 8.9036 0.5337 8.8443 0.5119 8.9071 0.5250 0.4906 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9098 0.5084 0.5064 0.4891 0.4710 0.4783 -0.8582 0.4846 -0.8979 0.4773 0.4850 0.4820 -0.9036 0.4663 -0.8443 0.4881 -0.9071 0.4750 0.5094 1.6703 0.7676 0.7709 0.7451 0.7965 0.7979 1.7193 0.7501 1.6745 0.7573 0.7494 0.7884 1.6506 0.7673 1.7681 0.7460 1.6609 0.7594 0.7653 1.6703 0.7676 0.7709 0.7451 0.7965 0.7979 1.7193 0.7501 1.6745 0.7573 0.7494 0.7884 1.6506 0.7673 1.7681 0.7460 1.6609 0.7594 0.7653 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5319 0.5649 0.5151 0.2344 0.2042 0.7445 0.6756 0.1207 0.1791 0.6176 0.7505 0.7502 0.7573 0.6518 0.1349 0.7682 0.7450 0.7592 0.2492 0 1 0 2 0 18 1 8 2 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 16 18 -0.005578049 -458.129360200226 -1.17314 -0.12713 -1.30027 -1.11530 0.00589 -1.10941 0.78989 -0.49760 0.29229 1.73405 4.40760 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0529,.8877,-1.3832;-.7345,.1371,-1.1852;.7331,.4827,-1.8821;-1.6014,-2.3217,2.0179;.0839,-.6876,2.2295;.859,1.087,1.4141;1.9469,-.1241,-2.6423;1.7702,-1.0632,-2.77;-1.7078,-.9525,-.9172;-2.5937,-.608,-1.0756;1.9506,.2436,-3.5335;-1.6766,-1.1492,.0452;.9304,-.2345,2.4085;.8567,.0719,3.3169;-1.5053,-1.3961,1.7651;-2.2118,-.9368,2.2338;.7763,1.842,.7719;1.6766,2.1543,.6285;.2971,1.2822,-.4826; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.5446290986 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.441e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0529,.8877,-1.3832;-.7345,.1371,-1.1852;.7331,.4827,-1.8821;-1.6014,-2.3217,2.0179;.0839,-.6876,2.2295;.859,1.087,1.4141;1.9469,-.1241,-2.6423;1.7702,-1.0632,-2.77;-1.7078,-.9525,-.9172;-2.5937,-.608,-1.0756;1.9506,.2436,-3.5335;-1.6766,-1.1492,.0452;.9304,-.2345,2.4085;.8567,.0719,3.3169;-1.5053,-1.3961,1.7651;-2.2118,-.9368,2.2338;.7763,1.842,.7719;1.6766,2.1543,.6285;.2971,1.2822,-.4826; 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 1382 GEPOL Volume 714.5305 GEPOL Surface-area 596.0874 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16866664 296.54462910 -754.71329573 -1211.06198645 456.34869072 -0.13183863 -913.40226114 455.23359451 2.00644740 30.000022055084 30.000022055084 60.000044110168 -30.107320603184 -2.682348971756 -32.789669574940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4154 -531.0842 -530.9741 -530.6795 -530.5642 -530.3401 -31.9384 -31.0731 -30.8735 -30.6782 -30.3891 -30.0829 -17.2503 -17.2214 -16.5902 -16.5035 -16.4646 -16.3345 -16.1187 -13.7060 -13.3466 -12.9498 -12.5447 -12.3359 -11.9795 -10.8756 -10.7407 -10.5894 -10.4689 -10.2360 2.9735 3.6596 4.2689 4.6452 5.2012 6.0352 6.0681 6.8947 8.0114 8.4756 9.1097 10.1020 10.4110 21.0461 21.7199 21.9360 22.8703 23.3686 23.5453 23.8622 24.6562 25.3170 25.6228 25.8470 26.2028 26.3790 27.1963 27.4045 28.2087 28.3669 29.1868 30.3283 30.7593 31.3067 31.4268 31.7554 32.1228 32.7856 32.8966 33.6232 34.2241 34.7554 37.6230 38.4292 46.6882 46.7648 46.9547 47.1474 47.5192 47.7835 47.8564 47.8845 47.8923 47.9462 48.1160 48.1926 48.2561 48.5438 48.6752 49.2199 49.5048 50.0747 51.2293 52.5619 52.9431 53.4464 53.9045 64.6960 64.9078 68.1054 68.6865 69.1226 72.0964 72.1715 73.2345 73.8442 74.3812 75.6542 78.4445 79.2117 686.9449 687.9095 691.2667 694.0851 695.5044 698.1736 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.909833 0.508408 0.506238 0.488979 0.471078 0.478345 -0.858177 0.484577 -0.897974 0.477449 0.484986 0.482113 -0.903320 0.466360 -0.844330 0.488021 -0.907201 0.474984 0.509298 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9098 0.4916 0.4938 0.5110 0.5289 0.5217 8.8582 0.5154 8.8980 0.5226 0.5150 0.5179 8.9033 0.5336 8.8443 0.5120 8.9072 0.5250 0.4907 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9098 0.5084 0.5062 0.4890 0.4711 0.4783 -0.8582 0.4846 -0.8980 0.4774 0.4850 0.4821 -0.9033 0.4664 -0.8443 0.4880 -0.9072 0.4750 0.5093 1.6700 0.7675 0.7710 0.7452 0.7965 0.7978 1.7193 0.7501 1.6747 0.7572 0.7495 0.7883 1.6511 0.7672 1.7680 0.7461 1.6607 0.7594 0.7653 1.6700 0.7675 0.7710 0.7452 0.7965 0.7978 1.7193 0.7501 1.6747 0.7572 0.7495 0.7883 1.6511 0.7672 1.7680 0.7461 1.6607 0.7594 0.7653 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5314 0.5650 0.5150 0.2349 0.2042 0.7446 0.6760 0.1203 0.1793 0.6173 0.7505 0.7502 0.7572 0.6516 0.1350 0.7682 0.7451 0.7592 0.2493 0 1 0 2 0 18 1 8 2 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 16 18 -0.005576975 -458.129375099579 -1.17994 -0.12794 -1.30788 -1.11877 0.00415 -1.11462 0.78418 -0.49526 0.28892 1.74253 4.42916 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0529,.8877,-1.3832;-.7345,.1371,-1.1852;.7331,.4827,-1.8821;-1.6014,-2.3217,2.0179;.0839,-.6876,2.2295;.859,1.087,1.4141;1.9469,-.1241,-2.6423;1.7702,-1.0632,-2.77;-1.7078,-.9525,-.9172;-2.5937,-.608,-1.0756;1.9506,.2436,-3.5335;-1.6766,-1.1492,.0452;.9304,-.2345,2.4085;.8567,.0719,3.3169;-1.5053,-1.3961,1.7651;-2.2118,-.9368,2.2338;.7763,1.842,.7719;1.6766,2.1543,.6285;.2971,1.2822,-.4826; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 296.5446290986 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.441e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0529,.8877,-1.3832;-.7345,.1371,-1.1852;.7331,.4827,-1.8821;-1.6014,-2.3217,2.0179;.0839,-.6876,2.2295;.859,1.087,1.4141;1.9469,-.1241,-2.6423;1.7702,-1.0632,-2.77;-1.7078,-.9525,-.9172;-2.5937,-.608,-1.0756;1.9506,.2436,-3.5335;-1.6766,-1.1492,.0452;.9304,-.2345,2.4085;.8567,.0719,3.3169;-1.5053,-1.3961,1.7651;-2.2118,-.9368,2.2338;.7763,1.842,.7719;1.6766,2.1543,.6285;.2971,1.2822,-.4826; 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 1382 GEPOL Volume 714.5305 GEPOL Surface-area 596.0874 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16865139 296.54462910 -754.71328049 -1211.06139568 456.34811519 -0.13183778 -913.40132348 455.23267209 2.00644940 30.000022057582 30.000022057582 60.000044115165 -30.107293517924 -2.682348344701 -32.789641862625 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4205 -531.0849 -530.9745 -530.6770 -530.5631 -530.3296 -31.9396 -31.0729 -30.8736 -30.6766 -30.3884 -30.0798 -17.2511 -17.2223 -16.5903 -16.5035 -16.4641 -16.3335 -16.1157 -13.7059 -13.3457 -12.9496 -12.5446 -12.3356 -11.9786 -10.8757 -10.7405 -10.5889 -10.4681 -10.2324 2.9739 3.6596 4.2698 4.6454 5.2026 6.0352 6.0680 6.8947 8.0123 8.4760 9.1105 10.1016 10.4107 21.0463 21.7199 21.9360 22.8703 23.3686 23.5453 23.8634 24.6566 25.3174 25.6242 25.8475 26.2036 26.3792 27.1977 27.4048 28.2090 28.3672 29.1872 30.3290 30.7598 31.3066 31.4268 31.7561 32.1231 32.7864 32.8979 33.6246 34.2242 34.7564 37.6226 38.4294 46.6873 46.7639 46.9552 47.1481 47.5192 47.7839 47.8566 47.8853 47.8929 47.9462 48.1167 48.1935 48.2581 48.5467 48.6753 49.2216 49.5050 50.0739 51.2301 52.5621 52.9436 53.4470 53.9055 64.6961 64.9077 68.1068 68.6881 69.1236 72.0963 72.1714 73.2347 73.8462 74.3816 75.6552 78.4440 79.2111 686.9463 687.9102 691.2686 694.0877 695.5080 698.1706 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.909927 0.508425 0.506249 0.488983 0.471017 0.478316 -0.858174 0.484578 -0.897932 0.477440 0.484990 0.482113 -0.903160 0.466337 -0.844349 0.488018 -0.907205 0.474996 0.509286 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9099 0.4916 0.4938 0.5110 0.5290 0.5217 8.8582 0.5154 8.8979 0.5226 0.5150 0.5179 8.9032 0.5337 8.8443 0.5120 8.9072 0.5250 0.4907 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9099 0.5084 0.5062 0.4890 0.4710 0.4783 -0.8582 0.4846 -0.8979 0.4774 0.4850 0.4821 -0.9032 0.4663 -0.8443 0.4880 -0.9072 0.4750 0.5093 1.6698 0.7675 0.7710 0.7452 0.7965 0.7978 1.7193 0.7501 1.6747 0.7572 0.7495 0.7883 1.6513 0.7673 1.7680 0.7461 1.6607 0.7594 0.7653 1.6698 0.7675 0.7710 0.7452 0.7965 0.7978 1.7193 0.7501 1.6747 0.7572 0.7495 0.7883 1.6513 0.7673 1.7680 0.7461 1.6607 0.7594 0.7653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5313 0.5650 0.5149 0.2349 0.2042 0.7446 0.6761 0.1203 0.1794 0.6173 0.7505 0.7502 0.7572 0.6516 0.1351 0.7682 0.7451 0.7592 0.2493 0 1 0 2 0 18 1 8 2 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 16 18 -0.005576975 -458.129359854888 -1.17994 -0.12770 -1.30764 -1.11877 0.00393 -1.11485 0.78418 -0.49496 0.28922 1.74254 4.42920