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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7625,-2.1045,.709;-1.3252,-2.688,.1915;-1.2175,-1.2393,.6806;1.0511,1.2395,1.29;-1.0322,.9028,1.0138;.4229,-.5551,-1.6567;-.923,.5907,-2.162;-1.2969,.6255,-1.2591;2.3128,.7875,.2135;2.3549,1.5254,-.4016;-1.524,.0162,-2.6463;1.8944,.0585,-.3041;-1.7367,.4653,.4709;-2.5776,.7722,.8224;.294,1.465,1.8817;.3587,.8321,2.6041;1.053,-1.1472,-1.2005;.5011,-1.5735,-.5152; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.7491417796 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 3.262e-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 0.016 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7625,-2.1045,.709;-1.3252,-2.688,.1915;-1.2175,-1.2393,.6806;1.0511,1.2395,1.29;-1.0322,.9028,1.0138;.4229,-.5551,-1.6567;-.923,.5907,-2.162;-1.2969,.6255,-1.2591;2.3128,.7875,.2135;2.3549,1.5254,-.4016;-1.524,.0162,-2.6463;1.8944,.0585,-.3041;-1.7367,.4653,.4709;-2.5776,.7722,.8224;.294,1.465,1.8817;.3587,.8321,2.6041;1.053,-1.1472,-1.2005;.5011,-1.5735,-.5152; 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 1314 GEPOL Volume 708.7503 GEPOL Surface-area 583.1692 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71829766 297.74914178 -755.46743944 -1223.77840501 468.31096558 -0.05798028 -912.59702684 454.87872918 2.00624247 30.000103858578 30.000103858578 60.000207717156 -30.070031430666 -2.678861982914 -32.748893413581 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3175 -530.0895 -530.0453 -530.0337 -530.0132 -529.7899 -30.5257 -30.1465 -30.0897 -29.9811 -29.6522 -29.4488 -16.2918 -15.8669 -15.8230 -15.7820 -15.7552 -15.5330 -13.1570 -12.8405 -12.3053 -12.2584 -12.0503 -11.5493 -10.2275 -10.0064 -9.9642 -9.9281 -9.8656 -9.7368 3.0729 4.5203 4.7350 4.9556 5.4702 6.6561 7.9472 8.3416 8.5516 9.3036 9.5468 9.8337 22.3547 22.4497 23.2387 23.7368 24.3725 24.6580 24.8726 25.6906 26.1639 26.2353 26.5167 26.8773 27.8508 28.0951 28.2850 28.6464 29.3381 30.6728 31.0048 31.2377 31.7585 32.0785 32.3984 33.3199 33.8513 33.9480 34.1386 36.8000 37.5226 39.0648 47.2513 47.8649 48.0108 48.1606 48.2723 48.4351 48.5312 48.5593 48.7276 48.7574 48.8390 48.9618 48.9956 49.1779 49.2470 49.4903 49.5380 51.1214 51.2818 51.6284 53.5913 54.1054 54.2821 55.7214 68.0590 68.5707 68.7454 68.8159 69.5940 70.5510 73.7329 73.8929 74.5146 74.9099 75.3418 75.7916 687.4734 688.9091 692.4000 694.7650 695.1538 696.3722 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.912858 0.457719 0.457764 0.461320 0.473276 0.444329 -0.912619 0.460007 -0.917816 0.457658 0.457361 0.457753 -0.900749 0.470150 -0.915119 0.459653 -0.942660 0.444832 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9129 0.5423 0.5422 0.5387 0.5267 0.5557 8.9126 0.5400 8.9178 0.5423 0.5426 0.5422 8.9007 0.5299 8.9151 0.5403 8.9427 0.5552 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 -0.9129 0.4577 0.4578 0.4613 0.4733 0.4443 -0.9126 0.4600 -0.9178 0.4577 0.4574 0.4578 -0.9007 0.4701 -0.9151 0.4597 -0.9427 0.4448 1.6229 0.7751 0.8140 0.8149 0.7999 0.8291 1.6244 0.8113 1.6233 0.7743 0.7752 0.8203 1.6871 0.7645 1.6297 0.7728 1.5982 0.8287 1.6229 0.7751 0.8140 0.8149 0.7999 0.8291 1.6244 0.8113 1.6233 0.7743 0.7752 0.8203 1.6871 0.7645 1.6297 0.7728 1.5982 0.8287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7766 0.6773 0.1415 0.1333 0.1671 0.6484 0.6228 0.1753 0.1408 0.6880 0.6793 0.7770 0.1294 0.7756 0.6479 0.1724 0.7619 0.7736 0.6887 0 1 0 2 0 17 2 12 3 8 3 14 4 12 4 14 5 6 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005942280 -457.676344217734 -2.38519 -0.21319 -2.59838 -0.16403 0.11770 -0.04633 -0.00487 0.13188 0.12701 2.60190 6.61349 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7638,-2.1121,.7095;-1.3288,-2.6863,.1837;-1.2144,-1.2438,.6917;1.0542,1.2335,1.294;-1.0318,.8992,1.0151;.4191,-.5535,-1.6578;-.9256,.5941,-2.1642;-1.2982,.6287,-1.2605;2.3128,.7859,.2153;2.3654,1.5239,-.4004;-1.5215,.0119,-2.6449;1.8917,.0608,-.3058;-1.7353,.4631,.4697;-2.5779,.7673,.8216;.2943,1.4706,1.8782;.3558,.8514,2.613;1.0523,-1.1432,-1.2025;.4988,-1.5784,-.5238; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.5791178391 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.263e-02 Time for diagonalization 0.004 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7638,-2.1121,.7095;-1.3288,-2.6863,.1837;-1.2144,-1.2438,.6917;1.0542,1.2335,1.294;-1.0318,.8992,1.0151;.4191,-.5535,-1.6578;-.9256,.5941,-2.1642;-1.2982,.6287,-1.2605;2.3128,.7859,.2153;2.3654,1.5239,-.4004;-1.5215,.0119,-2.6449;1.8917,.0608,-.3058;-1.7353,.4631,.4697;-2.5779,.7673,.8216;.2943,1.4706,1.8782;.3558,.8514,2.613;1.0523,-1.1432,-1.2025;.4988,-1.5784,-.5238; 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 1316 GEPOL Volume 709.0227 GEPOL Surface-area 583.3445 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71822855 297.57911784 -755.29734639 -1223.45216291 468.15481652 -0.05805382 -912.59175812 454.87352957 2.00625382 30.000097849205 30.000097849205 60.000195698410 -30.069311543446 -2.678737936960 -32.748049480405 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3172 -530.0898 -530.0431 -530.0351 -530.0139 -529.7993 -30.5186 -30.1407 -30.0877 -29.9786 -29.6468 -29.4517 -16.2838 -15.8625 -15.8216 -15.7760 -15.7486 -15.5309 -13.1533 -12.8418 -12.3094 -12.2584 -12.0438 -11.5461 -10.2215 -10.0046 -9.9621 -9.9299 -9.8694 -9.7419 3.0705 4.5133 4.7319 4.9522 5.4636 6.6461 7.9390 8.3431 8.5286 9.2773 9.5532 9.8427 22.3630 22.4490 23.2581 23.7430 24.3572 24.6567 24.8687 25.6847 26.1639 26.2386 26.5154 26.8745 27.8526 28.1004 28.2823 28.6361 29.3121 30.6895 30.9641 31.2275 31.7567 32.0830 32.4077 33.3128 33.8502 33.9476 34.1018 36.8226 37.4483 39.0685 47.2396 47.8589 48.0071 48.1723 48.2750 48.4384 48.5285 48.5527 48.7307 48.7625 48.8425 48.9634 48.9951 49.1935 49.2513 49.4873 49.5489 51.0977 51.3148 51.5923 53.5977 54.1078 54.2774 55.7188 68.0297 68.5756 68.7143 68.8333 69.5577 70.5042 73.7177 73.8826 74.4591 74.8663 75.3503 75.8014 687.4701 688.8935 692.3697 694.7607 695.1502 696.3643 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.912675 0.457713 0.457448 0.461462 0.473246 0.444375 -0.912542 0.459942 -0.917980 0.457669 0.457351 0.458017 -0.900863 0.470058 -0.915479 0.459635 -0.941944 0.444566 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9127 0.5423 0.5426 0.5385 0.5268 0.5556 8.9125 0.5401 8.9180 0.5423 0.5426 0.5420 8.9009 0.5299 8.9155 0.5404 8.9419 0.5554 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 -0.9127 0.4577 0.4574 0.4615 0.4732 0.4444 -0.9125 0.4599 -0.9180 0.4577 0.4574 0.4580 -0.9009 0.4701 -0.9155 0.4596 -0.9419 0.4446 1.6229 0.7751 0.8143 0.8146 0.8000 0.8290 1.6245 0.8114 1.6230 0.7744 0.7752 0.8200 1.6870 0.7646 1.6291 0.7728 1.5990 0.8287 1.6229 0.7751 0.8143 0.8146 0.8000 0.8290 1.6245 0.8114 1.6230 0.7744 0.7752 0.8200 1.6870 0.7646 1.6291 0.7728 1.5990 0.8287 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7766 0.6783 0.1407 0.1328 0.1672 0.6479 0.6228 0.1752 0.1411 0.6878 0.6793 0.7769 0.1296 0.7757 0.6475 0.1725 0.7620 0.7736 0.6897 0 1 0 2 0 17 2 12 3 8 3 14 4 12 4 14 5 6 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005934149 -457.676333286495 -2.37802 -0.21001 -2.58803 -0.16816 0.11645 -0.05171 0.01143 0.12964 0.14107 2.59239 6.58934 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7675,-2.1225,.7088;-1.3314,-2.6895,.1738;-1.2132,-1.2521,.6924;1.0529,1.2398,1.2919;-1.0296,.8994,1.0128;.4163,-.5473,-1.6579;-.9305,.5968,-2.1652;-1.3018,.6301,-1.2607;2.3122,.7793,.2214;2.3804,1.517,-.3941;-1.521,.0064,-2.6427;1.8889,.0591,-.3054;-1.7333,.4588,.4713;-2.5763,.7608,.8244;.2928,1.4794,1.8756;.3602,.8727,2.6204;1.05,-1.1404,-1.2075;.4983,-1.5748,-.5274; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.3715398163 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.261e-02 Time for diagonalization 0.004 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7675,-2.1225,.7088;-1.3314,-2.6895,.1738;-1.2132,-1.2521,.6924;1.0529,1.2398,1.2919;-1.0296,.8994,1.0128;.4163,-.5473,-1.6579;-.9305,.5968,-2.1652;-1.3018,.6301,-1.2607;2.3122,.7793,.2214;2.3804,1.517,-.3941;-1.521,.0064,-2.6427;1.8889,.0591,-.3054;-1.7333,.4588,.4713;-2.5763,.7608,.8244;.2928,1.4794,1.8756;.3602,.8727,2.6204;1.05,-1.1404,-1.2075;.4983,-1.5748,-.5274; 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 1312 GEPOL Volume 709.0570 GEPOL Surface-area 583.2570 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71819083 297.37153982 -755.08973064 -1223.03429208 467.94456144 -0.05806690 -912.58739227 454.86920145 2.00626332 30.000089533342 30.000089533342 60.000179066685 -30.068703736888 -2.678608205123 -32.747311942011 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3117 -530.0863 -530.0416 -530.0384 -530.0179 -529.8112 -30.5132 -30.1365 -30.0885 -29.9789 -29.6422 -29.4588 -16.2776 -15.8606 -15.8225 -15.7704 -15.7473 -15.5334 -13.1523 -12.8392 -12.3101 -12.2649 -12.0384 -11.5447 -10.2192 -10.0004 -9.9632 -9.9316 -9.8710 -9.7502 3.0684 4.5037 4.7335 4.9509 5.4587 6.6343 7.9330 8.3456 8.5135 9.2572 9.5549 9.8451 22.3676 22.4623 23.2612 23.7441 24.3496 24.6592 24.8696 25.6883 26.1666 26.2441 26.5097 26.8825 27.8490 28.0989 28.2642 28.6400 29.2889 30.6921 30.9426 31.2155 31.7582 32.0752 32.4234 33.2913 33.8512 33.9460 34.0825 36.8226 37.4423 39.0865 47.2257 47.8610 48.0037 48.1759 48.2734 48.4421 48.5280 48.5557 48.7274 48.7647 48.8423 48.9639 48.9939 49.2059 49.2551 49.4881 49.5614 51.0829 51.3189 51.5767 53.5964 54.1140 54.2739 55.7317 68.0084 68.5612 68.7144 68.8078 69.5215 70.4854 73.7124 73.8639 74.4322 74.8813 75.3203 75.7970 687.4676 688.8816 692.3507 694.7577 695.1459 696.3481 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.912648 0.457537 0.457248 0.461592 0.473196 0.444497 -0.912384 0.459905 -0.918004 0.457711 0.457400 0.458091 -0.900906 0.469899 -0.915740 0.459649 -0.941211 0.444168 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9126 0.5425 0.5428 0.5384 0.5268 0.5555 8.9124 0.5401 8.9180 0.5423 0.5426 0.5419 8.9009 0.5301 8.9157 0.5404 8.9412 0.5558 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 -0.9126 0.4575 0.4572 0.4616 0.4732 0.4445 -0.9124 0.4599 -0.9180 0.4577 0.4574 0.4581 -0.9009 0.4699 -0.9157 0.4596 -0.9412 0.4442 1.6225 0.7752 0.8145 0.8144 0.8001 0.8290 1.6249 0.8114 1.6230 0.7743 0.7751 0.8198 1.6868 0.7647 1.6287 0.7728 1.5997 0.8290 1.6225 0.7752 0.8145 0.8144 0.8001 0.8290 1.6249 0.8114 1.6230 0.7743 0.7751 0.8198 1.6868 0.7647 1.6287 0.7728 1.5997 0.8290 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7768 0.6790 0.1396 0.1323 0.1674 0.6476 0.6229 0.1752 0.1414 0.6874 0.6793 0.7769 0.1297 0.7757 0.6473 0.1725 0.7622 0.7736 0.6910 0 1 0 2 0 17 2 12 3 8 3 14 4 12 4 14 5 6 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005926585 -457.676361638611 -2.35040 -0.20556 -2.55596 -0.15044 0.11610 -0.03434 0.01559 0.12699 0.14258 2.56016 6.50742 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.774,-2.1396,.7013;-1.3366,-2.696,.1539;-1.2146,-1.2674,.6888;1.0528,1.2529,1.2875;-1.0274,.8946,1.0185;.41,-.5374,-1.6618;-.9407,.599,-2.1645;-1.3095,.6298,-1.2589;2.3149,.7668,.2354;2.4077,1.5013,-.3804;-1.5242,-.0022,-2.6375;1.8872,.053,-.297;-1.7284,.4512,.4762;-2.5727,.7477,.8296;.2918,1.5028,1.8661;.3655,.9216,2.6311;1.0468,-1.1313,-1.2164;.4985,-1.5739,-.5401; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 297.0605919654 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.255e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.774,-2.1396,.7013;-1.3366,-2.696,.1539;-1.2146,-1.2674,.6888;1.0528,1.2529,1.2875;-1.0274,.8946,1.0185;.41,-.5374,-1.6618;-.9407,.599,-2.1645;-1.3095,.6298,-1.2589;2.3149,.7668,.2354;2.4077,1.5013,-.3804;-1.5242,-.0022,-2.6375;1.8872,.053,-.297;-1.7284,.4512,.4762;-2.5727,.7477,.8296;.2918,1.5028,1.8661;.3655,.9216,2.6311;1.0468,-1.1313,-1.2164;.4985,-1.5739,-.5401; 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 1307 GEPOL Volume 708.8172 GEPOL Surface-area 583.0197 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71813554 297.06059197 -754.77872750 -1222.42017730 467.64144980 -0.05807846 -912.58706518 454.86892964 2.00626380 30.000077101239 30.000077101239 60.000154202477 -30.068652308678 -2.678512911478 -32.747165220156 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3028 -530.0850 -530.0435 -530.0355 -530.0188 -529.8208 -30.5086 -30.1355 -30.0899 -29.9801 -29.6384 -29.4676 -16.2663 -15.8598 -15.8234 -15.7728 -15.7468 -15.5411 -13.1504 -12.8410 -12.3100 -12.2696 -12.0306 -11.5426 -10.2123 -9.9988 -9.9631 -9.9347 -9.8736 -9.7580 3.0718 4.4908 4.7388 4.9524 5.4548 6.6215 7.9247 8.3559 8.4981 9.2321 9.5636 9.8549 22.3812 22.4551 23.2844 23.7417 24.3336 24.6594 24.8692 25.6856 26.1647 26.2734 26.5054 26.8858 27.8447 28.0940 28.2484 28.6599 29.2417 30.7044 30.9150 31.2182 31.7571 32.0666 32.4345 33.2613 33.8334 33.9298 34.0736 36.8492 37.4302 39.0930 47.2285 47.8621 47.9991 48.1815 48.2701 48.4445 48.5333 48.5563 48.7247 48.7714 48.8378 48.9591 48.9893 49.2160 49.2608 49.4883 49.5732 51.0454 51.3282 51.5471 53.6016 54.1212 54.2710 55.7332 67.9847 68.5618 68.7165 68.7987 69.4620 70.4672 73.6888 73.8518 74.4354 74.8853 75.2893 75.8669 687.4714 688.8641 692.3256 694.7525 695.1463 696.3274 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.912764 0.457206 0.456984 0.461809 0.473037 0.444804 -0.912107 0.459907 -0.918097 0.457786 0.457483 0.458343 -0.900938 0.469599 -0.916170 0.459699 -0.940275 0.443695 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9128 0.5428 0.5430 0.5382 0.5270 0.5552 8.9121 0.5401 8.9181 0.5422 0.5425 0.5417 8.9009 0.5304 8.9162 0.5403 8.9403 0.5563 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 -0.9128 0.4572 0.4570 0.4618 0.4730 0.4448 -0.9121 0.4599 -0.9181 0.4578 0.4575 0.4583 -0.9009 0.4696 -0.9162 0.4597 -0.9403 0.4437 1.6216 0.7755 0.8146 0.8142 0.8004 0.8288 1.6255 0.8115 1.6231 0.7742 0.7751 0.8194 1.6864 0.7649 1.6281 0.7728 1.6006 0.8291 1.6216 0.7755 0.8146 0.8142 0.8004 0.8288 1.6255 0.8115 1.6231 0.7742 0.7751 0.8194 1.6864 0.7649 1.6281 0.7728 1.6006 0.8291 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7773 0.6802 0.1376 0.1315 0.1677 0.6470 0.6230 0.1753 0.1423 0.6866 0.6793 0.7767 0.1298 0.7756 0.6471 0.1723 0.7624 0.7736 0.6930 0 1 0 2 0 17 2 12 3 8 3 14 4 12 4 14 5 6 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005910817 -457.676397620688 -2.31745 -0.19885 -2.51630 -0.14467 0.11660 -0.02807 0.03100 0.12208 0.15308 2.52111 6.40815 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7757,-2.1456,.6946;-1.3403,-2.6979,.1454;-1.2146,-1.2724,.6875;1.0536,1.2576,1.2873;-1.0253,.8969,1.0157;.4096,-.5334,-1.6626;-.9451,.5965,-2.162;-1.3125,.6264,-1.2559;2.3167,.7617,.2414;2.4183,1.4961,-.3725;-1.5295,-.0037,-2.6349;1.8888,.0512,-.2951;-1.7271,.4466,.48;-2.5707,.7437,.8342;.2915,1.5132,1.8617;.3637,.9395,2.6314;1.0467,-1.1285,-1.219;.4991,-1.5751,-.5451; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.9966262558 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.257e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7757,-2.1456,.6946;-1.3403,-2.6979,.1454;-1.2146,-1.2724,.6875;1.0536,1.2576,1.2873;-1.0253,.8969,1.0157;.4096,-.5334,-1.6626;-.9451,.5965,-2.162;-1.3125,.6264,-1.2559;2.3167,.7617,.2414;2.4183,1.4961,-.3725;-1.5295,-.0037,-2.6349;1.8888,.0512,-.2951;-1.7271,.4466,.48;-2.5707,.7437,.8342;.2915,1.5132,1.8617;.3637,.9395,2.6314;1.0467,-1.1285,-1.219;.4991,-1.5751,-.5451; 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 1310 GEPOL Volume 708.5912 GEPOL Surface-area 582.8284 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71814551 296.99662626 -754.71477177 -1222.29458571 467.57981394 -0.05800230 -912.58996099 454.87181548 2.00625743 30.000073760188 30.000073760188 60.000147520377 -30.069115334892 -2.678553483287 -32.747668818178 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3044 -530.0779 -530.0437 -530.0306 -530.0150 -529.8222 -30.5099 -30.1380 -30.0913 -29.9794 -29.6409 -29.4690 -16.2653 -15.8606 -15.8252 -15.7754 -15.7495 -15.5449 -13.1523 -12.8438 -12.3067 -12.2704 -12.0288 -11.5413 -10.2139 -9.9970 -9.9622 -9.9349 -9.8722 -9.7587 3.0755 4.4900 4.7432 4.9559 5.4592 6.6216 7.9243 8.3610 8.4990 9.2327 9.5669 9.8564 22.3831 22.4566 23.2896 23.7429 24.3332 24.6564 24.8713 25.6863 26.1590 26.2828 26.5053 26.8832 27.8433 28.0974 28.2457 28.6728 29.2314 30.7072 30.9140 31.2298 31.7534 32.0596 32.4452 33.2665 33.8328 33.9309 34.0761 36.8473 37.4178 39.0865 47.2280 47.8641 48.0016 48.1761 48.2682 48.4431 48.5333 48.5565 48.7214 48.7723 48.8338 48.9566 48.9887 49.2143 49.2553 49.4867 49.5711 51.0475 51.3373 51.5566 53.5980 54.1241 54.2761 55.7234 67.9779 68.5748 68.7365 68.8079 69.4635 70.4727 73.6903 73.8651 74.4464 74.9003 75.2956 75.8628 687.4740 688.8690 692.3209 694.7570 695.1441 696.3213 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.912870 0.457089 0.457035 0.461834 0.473004 0.445004 -0.912061 0.459946 -0.918066 0.457775 0.457504 0.458401 -0.900933 0.469610 -0.916065 0.459591 -0.940450 0.443652 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9129 0.5429 0.5430 0.5382 0.5270 0.5550 8.9121 0.5401 8.9181 0.5422 0.5425 0.5416 8.9009 0.5304 8.9161 0.5404 8.9404 0.5563 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 -0.9129 0.4571 0.4570 0.4618 0.4730 0.4450 -0.9121 0.4599 -0.9181 0.4578 0.4575 0.4584 -0.9009 0.4696 -0.9161 0.4596 -0.9404 0.4437 1.6213 0.7756 0.8145 0.8142 0.8005 0.8287 1.6257 0.8114 1.6232 0.7742 0.7750 0.8194 1.6865 0.7649 1.6283 0.7728 1.6004 0.8291 1.6213 0.7756 0.8145 0.8142 0.8005 0.8287 1.6257 0.8114 1.6232 0.7742 0.7750 0.8194 1.6865 0.7649 1.6283 0.7728 1.6004 0.8291 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7774 0.6803 0.1373 0.1314 0.1677 0.6470 0.6231 0.1754 0.1425 0.6862 0.6791 0.7767 0.1299 0.7756 0.6472 0.1722 0.7624 0.7737 0.6934 0 1 0 2 0 17 2 12 3 8 3 14 4 12 4 14 5 6 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005906220 -457.676415071214 -2.30850 -0.19902 -2.50752 -0.13209 0.11787 -0.01421 0.03522 0.12159 0.15682 2.51246 6.38616 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7757,-2.1456,.6946;-1.3403,-2.6979,.1454;-1.2146,-1.2724,.6875;1.0536,1.2576,1.2873;-1.0253,.8969,1.0157;.4096,-.5334,-1.6626;-.9451,.5965,-2.162;-1.3125,.6264,-1.2559;2.3167,.7617,.2414;2.4183,1.4961,-.3725;-1.5295,-.0037,-2.6349;1.8888,.0512,-.2951;-1.7271,.4466,.48;-2.5707,.7437,.8342;.2915,1.5132,1.8617;.3637,.9395,2.6314;1.0467,-1.1285,-1.219;.4991,-1.5751,-.5451; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 296.9966262558 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.257e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7757,-2.1456,.6946;-1.3403,-2.6979,.1454;-1.2146,-1.2724,.6875;1.0536,1.2576,1.2873;-1.0253,.8969,1.0157;.4096,-.5334,-1.6626;-.9451,.5965,-2.162;-1.3125,.6264,-1.2559;2.3167,.7617,.2414;2.4183,1.4961,-.3725;-1.5295,-.0037,-2.6349;1.8888,.0512,-.2951;-1.7271,.4466,.48;-2.5707,.7437,.8342;.2915,1.5132,1.8617;.3637,.9395,2.6314;1.0467,-1.1285,-1.219;.4991,-1.5751,-.5451; 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 1310 GEPOL Volume 708.5912 GEPOL Surface-area 582.8284 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71813664 296.99662626 -754.71476290 -1222.29413659 467.57937370 -0.05800365 -912.58932640 454.87118976 2.00625880 30.000073761286 30.000073761286 60.000147522572 -30.069098487048 -2.678552923823 -32.747651410872 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3031 -530.0788 -530.0419 -530.0308 -530.0151 -529.8197 -30.5096 -30.1378 -30.0907 -29.9790 -29.6406 -29.4683 -16.2650 -15.8605 -15.8247 -15.7752 -15.7494 -15.5443 -13.1521 -12.8438 -12.3063 -12.2701 -12.0289 -11.5411 -10.2134 -9.9972 -9.9621 -9.9344 -9.8719 -9.7579 3.0757 4.4903 4.7435 4.9561 5.4597 6.6219 7.9246 8.3610 8.4993 9.2332 9.5669 9.8562 22.3834 22.4567 23.2897 23.7431 24.3333 24.6564 24.8714 25.6863 26.1592 26.2829 26.5056 26.8835 27.8435 28.0976 28.2458 28.6732 29.2316 30.7076 30.9144 31.2303 31.7536 32.0599 32.4455 33.2667 33.8329 33.9313 34.0764 36.8475 37.4180 39.0871 47.2283 47.8644 48.0020 48.1763 48.2684 48.4432 48.5338 48.5568 48.7214 48.7724 48.8342 48.9568 48.9888 49.2145 49.2556 49.4869 49.5715 51.0477 51.3376 51.5569 53.5979 54.1242 54.2765 55.7237 67.9783 68.5750 68.7367 68.8081 69.4639 70.4730 73.6906 73.8654 74.4467 74.9004 75.2957 75.8626 687.4749 688.8692 692.3217 694.7575 695.1446 696.3223 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.912875 0.457078 0.457043 0.461811 0.472985 0.444995 -0.912047 0.459937 -0.918069 0.457795 0.457497 0.458382 -0.900905 0.469605 -0.916076 0.459622 -0.940418 0.443640 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9129 0.5429 0.5430 0.5382 0.5270 0.5550 8.9120 0.5401 8.9181 0.5422 0.5425 0.5416 8.9009 0.5304 8.9161 0.5404 8.9404 0.5564 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 -0.9129 0.4571 0.4570 0.4618 0.4730 0.4450 -0.9120 0.4599 -0.9181 0.4578 0.4575 0.4584 -0.9009 0.4696 -0.9161 0.4596 -0.9404 0.4436 1.6213 0.7756 0.8145 0.8142 0.8005 0.8287 1.6257 0.8114 1.6232 0.7742 0.7751 0.8194 1.6865 0.7649 1.6283 0.7728 1.6004 0.8291 1.6213 0.7756 0.8145 0.8142 0.8005 0.8287 1.6257 0.8114 1.6232 0.7742 0.7751 0.8194 1.6865 0.7649 1.6283 0.7728 1.6004 0.8291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7774 0.6803 0.1372 0.1314 0.1677 0.6470 0.6231 0.1754 0.1425 0.6862 0.6791 0.7767 0.1299 0.7756 0.6472 0.1722 0.7624 0.7737 0.6934 0 1 0 2 0 17 2 12 3 8 3 14 4 12 4 14 5 6 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 14 15 16 17 -0.005906220 -457.676406195970 -2.30850 -0.19907 -2.50757 -0.13209 0.11787 -0.01421 0.03522 0.12168 0.15690 2.51252 6.38631