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:-.9052,-.884,-1.5061;-1.3745,-.2974,-.7962;-.9603,-1.8594,-1.2176;2.5847,1.3774,2.9138;-.3234,-3.8163,-1.199;.6594,2.7126,.3404;1.449,.0152,-1.301;1.6662,.5054,-2.1021;-1.8683,.6676,.2421;-1.036,1.1517,.4542;1.2632,.7036,-.6208;-2.0715,.1592,1.0355;-1.0592,-3.342,-.7945;-1.8458,-3.72,-1.2049;1.6381,1.5175,3.028;1.5777,2.3707,3.4704;.5857,1.7826,.5784;.9763,1.7026,1.4829;.0829,-.5811,-1.4831; 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 290.8811721619 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 2.658e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 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:-.9052,-.884,-1.5061;-1.3745,-.2974,-.7962;-.9603,-1.8594,-1.2176;2.5847,1.3774,2.9138;-.3234,-3.8163,-1.199;.6594,2.7126,.3404;1.449,.0152,-1.301;1.6662,.5054,-2.1021;-1.8683,.6676,.2421;-1.036,1.1517,.4542;1.2632,.7036,-.6208;-2.0715,.1592,1.0355;-1.0592,-3.342,-.7945;-1.8458,-3.72,-1.2049;1.6381,1.5175,3.028;1.5777,2.3707,3.4704;.5857,1.7826,.5784;.9763,1.7026,1.4829;.0829,-.5811,-1.4831; 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 1384 GEPOL Volume 716.2731 GEPOL Surface-area 600.9412 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16737561 290.88117216 -749.04854778 -1199.80213269 450.75358492 -0.12932690 -913.37685973 455.20948412 2.00649787 30.000035860216 30.000035860216 60.000071720431 -30.102937112188 -2.681901358710 -32.784838470898 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 -531.5773 -531.0057 -530.6811 -530.6634 -530.6540 -530.5832 -32.0757 -30.9417 -30.8099 -30.6068 -30.5215 -30.1073 -17.4417 -17.0664 -16.5152 -16.4696 -16.3867 -16.2652 -16.2426 -13.7547 -13.2642 -12.7924 -12.7294 -12.4157 -12.0063 -10.9454 -10.5702 -10.5546 -10.4453 -10.3892 3.0976 3.6395 4.1762 4.6233 5.1896 6.0503 6.1682 6.8565 7.7424 8.4665 9.3610 9.6890 10.0297 20.5565 21.4797 21.9727 23.0903 23.5604 23.7451 24.0328 24.8312 25.2509 25.5130 25.9760 26.3709 26.3920 26.8077 27.0459 27.7926 28.3808 29.3982 30.2323 31.2927 31.4170 31.6488 31.7117 31.9843 32.1668 32.7190 33.3267 34.2775 36.0071 37.3871 38.2235 45.9977 46.5611 46.6947 47.4947 47.7022 47.7894 47.8778 47.8946 47.9479 48.0613 48.1811 48.3370 48.5166 48.6374 48.7168 48.8545 49.2922 49.8380 51.1419 51.3126 53.1390 53.4530 53.8173 64.8681 64.9887 67.7779 68.5454 69.3391 72.0987 72.1368 72.4190 73.7989 73.9713 75.4496 77.4589 78.2804 686.0445 688.6564 691.4579 693.4713 694.9904 697.8576 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 -0.899569 0.505050 0.510220 0.475715 0.485741 0.475422 -0.897081 0.476680 -0.897229 0.479383 0.478918 0.476124 -0.857567 0.485916 -0.865288 0.475522 -0.894287 0.481333 0.504995 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 8.8996 0.4949 0.4898 0.5243 0.5143 0.5246 8.8971 0.5233 8.8972 0.5206 0.5211 0.5239 8.8576 0.5141 8.8653 0.5245 8.8943 0.5187 0.4950 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 -0.8996 0.5051 0.5102 0.4757 0.4857 0.4754 -0.8971 0.4767 -0.8972 0.4794 0.4789 0.4761 -0.8576 0.4859 -0.8653 0.4755 -0.8943 0.4813 0.5050 1.6872 0.7712 0.7672 0.7580 0.7489 0.7587 1.6760 0.7580 1.6760 0.7920 0.7924 0.7586 1.7219 0.7487 1.6941 0.7583 1.7058 0.7923 0.7713 1.6872 0.7712 0.7672 0.7580 0.7489 0.7587 1.6760 0.7580 1.6760 0.7920 0.7924 0.7586 1.7219 0.7487 1.6941 0.7583 1.7058 0.7923 0.7713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5353 0.5569 0.5357 0.2366 0.2089 0.7593 0.7495 0.7570 0.7583 0.6498 0.2360 0.6486 0.7587 0.1411 0.1401 0.7493 0.7594 0.1625 0.6282 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 16 12 13 14 15 14 17 16 17 -0.005503985 -458.127143744875 1.27440 -0.24553 1.02886 0.77163 -0.49451 0.27713 0.44428 -0.40310 0.04118 1.06633 2.71039 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:-.9055,-.8839,-1.5058;-1.3755,-.2966,-.7965;-.9606,-1.8593,-1.2172;2.5883,1.3828,2.9106;-.3222,-3.8155,-1.1935;.6578,2.7106,.3418;1.4487,.0142,-1.299;1.6682,.5038,-2.0998;-1.8697,.6675,.2412;-1.0374,1.1509,.4552;1.2623,.7029,-.6193;-2.0749,.1591,1.0341;-1.0619,-3.3415,-.796;-1.8441,-3.7197,-1.2138;1.6424,1.5168,3.0307;1.5786,2.3732,3.4663;.5841,1.7806,.5807;.9781,1.7007,1.4839;.0824,-.5805,-1.4833; 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 290.8681651188 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 2.656e-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:-.9055,-.8839,-1.5058;-1.3755,-.2966,-.7965;-.9606,-1.8593,-1.2172;2.5883,1.3828,2.9106;-.3222,-3.8155,-1.1935;.6578,2.7106,.3418;1.4487,.0142,-1.299;1.6682,.5038,-2.0998;-1.8697,.6675,.2412;-1.0374,1.1509,.4552;1.2623,.7029,-.6193;-2.0749,.1591,1.0341;-1.0619,-3.3415,-.796;-1.8441,-3.7197,-1.2138;1.6424,1.5168,3.0307;1.5786,2.3732,3.4663;.5841,1.7806,.5807;.9781,1.7007,1.4839;.0824,-.5805,-1.4833; 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 1384 GEPOL Volume 716.4420 GEPOL Surface-area 601.0740 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16735225 290.86816512 -749.03551737 -1199.77126292 450.73574555 -0.12945881 -913.37824620 455.21089395 2.00649470 30.000036277561 30.000036277561 60.000072555121 -30.103107384078 -2.681914635996 -32.785022020075 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 -531.5694 -531.0105 -530.6785 -530.6618 -530.6560 -530.5868 -32.0711 -30.9460 -30.8123 -30.6070 -30.5235 -30.1083 -17.4406 -17.0643 -16.5193 -16.4700 -16.3860 -16.2643 -16.2486 -13.7543 -13.2613 -12.7921 -12.7296 -12.4168 -12.0084 -10.9468 -10.5702 -10.5544 -10.4444 -10.3921 3.0969 3.6406 4.1782 4.6231 5.1897 6.0515 6.1726 6.8587 7.7392 8.4669 9.3514 9.6932 10.0319 20.5586 21.4808 21.9720 23.0952 23.5533 23.7406 24.0311 24.8313 25.2555 25.5140 25.9735 26.3715 26.3952 26.8164 27.0509 27.7899 28.3808 29.3932 30.2424 31.2898 31.4138 31.6433 31.7069 31.9863 32.1633 32.7188 33.3284 34.2771 36.0087 37.3950 38.2228 45.9980 46.5648 46.6986 47.4918 47.6949 47.7883 47.8748 47.8944 47.9471 48.0614 48.1786 48.3337 48.5167 48.6395 48.7173 48.8575 49.2965 49.8442 51.1422 51.3070 53.1385 53.4518 53.8147 64.8739 64.9918 67.7796 68.5488 69.3253 72.1052 72.1437 72.4401 73.7956 73.9736 75.3969 77.4750 78.2941 686.0459 688.6555 691.4537 693.4752 694.9833 697.8639 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 -0.899717 0.505053 0.510220 0.475649 0.485706 0.475479 -0.897077 0.476674 -0.897203 0.479445 0.478913 0.476134 -0.857548 0.485993 -0.865346 0.475506 -0.894124 0.481266 0.504976 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 8.8997 0.4949 0.4898 0.5244 0.5143 0.5245 8.8971 0.5233 8.8972 0.5206 0.5211 0.5239 8.8575 0.5140 8.8653 0.5245 8.8941 0.5187 0.4950 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 -0.8997 0.5051 0.5102 0.4756 0.4857 0.4755 -0.8971 0.4767 -0.8972 0.4794 0.4789 0.4761 -0.8575 0.4860 -0.8653 0.4755 -0.8941 0.4813 0.5050 1.6870 0.7712 0.7671 0.7581 0.7489 0.7587 1.6760 0.7580 1.6761 0.7919 0.7924 0.7586 1.7219 0.7486 1.6940 0.7583 1.7060 0.7923 0.7713 1.6870 0.7712 0.7671 0.7581 0.7489 0.7587 1.6760 0.7580 1.6761 0.7919 0.7924 0.7586 1.7219 0.7486 1.6940 0.7583 1.7060 0.7923 0.7713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5351 0.5568 0.5357 0.2367 0.2089 0.7593 0.7495 0.7570 0.7583 0.6498 0.2360 0.6485 0.7587 0.1411 0.1401 0.7492 0.7595 0.1624 0.6284 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 16 12 13 14 15 14 17 16 17 -0.005504021 -458.127125725223 1.27963 -0.24578 1.03385 0.78008 -0.49337 0.28671 0.43108 -0.40457 0.02650 1.07319 2.72784 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:-.9052,-.8838,-1.5055;-1.3757,-.2967,-.7963;-.9609,-1.8595,-1.2175;2.5895,1.3823,2.9116;-.323,-3.8157,-1.1992;.6571,2.7099,.3413;1.4493,.0134,-1.2981;1.668,.5041,-2.0985;-1.8709,.6675,.2402;-1.0387,1.1514,.4538;1.2633,.7011,-.6172;-2.0758,.1594,1.0334;-1.0599,-3.3416,-.7972;-1.8448,-3.7194,-1.2104;1.6439,1.5193,3.0293;1.5814,2.3745,3.4674;.5835,1.78,.5805;.9752,1.701,1.4846;.0828,-.5811,-1.4819; 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 290.8730200682 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 2.655e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 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:-.9052,-.8838,-1.5055;-1.3757,-.2967,-.7963;-.9609,-1.8595,-1.2175;2.5895,1.3823,2.9116;-.323,-3.8157,-1.1992;.6571,2.7099,.3413;1.4493,.0134,-1.2981;1.668,.5041,-2.0985;-1.8709,.6675,.2402;-1.0387,1.1514,.4538;1.2633,.7011,-.6172;-2.0758,.1594,1.0334;-1.0599,-3.3416,-.7972;-1.8448,-3.7194,-1.2104;1.6439,1.5193,3.0293;1.5814,2.3745,3.4674;.5835,1.78,.5805;.9752,1.701,1.4846;.0828,-.5811,-1.4819; 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 1383 GEPOL Volume 716.3278 GEPOL Surface-area 600.9401 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16737738 290.87302007 -749.04039744 -1199.78250413 450.74210668 -0.12935340 -913.37940623 455.21202886 2.00649225 30.000035686407 30.000035686407 60.000071372815 -30.103233901985 -2.681933795729 -32.785167697714 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 -531.5723 -531.0047 -530.6771 -530.6642 -530.6561 -530.5882 -32.0713 -30.9458 -30.8120 -30.6079 -30.5235 -30.1092 -17.4405 -17.0648 -16.5188 -16.4703 -16.3870 -16.2654 -16.2501 -13.7551 -13.2639 -12.7927 -12.7290 -12.4150 -12.0067 -10.9462 -10.5698 -10.5556 -10.4466 -10.3899 3.0978 3.6420 4.1786 4.6230 5.1899 6.0529 6.1741 6.8597 7.7396 8.4651 9.3551 9.6940 10.0335 20.5554 21.4782 21.9735 23.0988 23.5579 23.7392 24.0312 24.8284 25.2521 25.5134 25.9740 26.3724 26.3967 26.8099 27.0470 27.7918 28.3813 29.3939 30.2403 31.2897 31.4166 31.6485 31.7067 31.9878 32.1673 32.7198 33.3267 34.2781 36.0120 37.3904 38.2224 45.9987 46.5651 46.6990 47.4932 47.7010 47.7883 47.8751 47.8937 47.9470 48.0606 48.1782 48.3337 48.5163 48.6400 48.7175 48.8533 49.2967 49.8439 51.1415 51.3088 53.1382 53.4534 53.8127 64.8780 64.9986 67.7725 68.5387 69.3265 72.1124 72.1496 72.4419 73.8022 73.9700 75.4167 77.4825 78.2978 686.0471 688.6582 691.4552 693.4750 694.9806 697.8663 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 -0.899860 0.505075 0.510231 0.475596 0.485768 0.475498 -0.897086 0.476691 -0.897139 0.479460 0.478901 0.476170 -0.857496 0.485922 -0.865298 0.475514 -0.894148 0.481243 0.504959 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 8.8999 0.4949 0.4898 0.5244 0.5142 0.5245 8.8971 0.5233 8.8971 0.5205 0.5211 0.5238 8.8575 0.5141 8.8653 0.5245 8.8941 0.5188 0.4950 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 -0.8999 0.5051 0.5102 0.4756 0.4858 0.4755 -0.8971 0.4767 -0.8971 0.4795 0.4789 0.4762 -0.8575 0.4859 -0.8653 0.4755 -0.8941 0.4812 0.5050 1.6868 0.7711 0.7671 0.7581 0.7489 0.7586 1.6760 0.7580 1.6762 0.7919 0.7924 0.7586 1.7220 0.7487 1.6941 0.7583 1.7060 0.7924 0.7713 1.6868 0.7711 0.7671 0.7581 0.7489 0.7586 1.6760 0.7580 1.6762 0.7919 0.7924 0.7586 1.7220 0.7487 1.6941 0.7583 1.7060 0.7924 0.7713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5350 0.5567 0.5357 0.2368 0.2090 0.7594 0.7494 0.7570 0.7582 0.6498 0.2360 0.6485 0.7586 0.1411 0.1401 0.7493 0.7594 0.1624 0.6285 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 16 12 13 14 15 14 17 16 17 -0.005504027 -458.127151944013 1.27335 -0.24642 1.02693 0.77731 -0.49375 0.28356 0.43786 -0.40322 0.03463 1.06593 2.70937 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:-.9053,-.8835,-1.5053;-1.3761,-.2969,-.7957;-.9613,-1.8596,-1.2184;2.5929,1.385,2.9107;-.3224,-3.8153,-1.1982;.6557,2.7091,.3424;1.4496,.0125,-1.2959;1.6692,.502,-2.0967;-1.8724,.6676,.2393;-1.0402,1.1508,.4539;1.2627,.7011,-.6163;-2.0785,.1594,1.0321;-1.061,-3.3415,-.7987;-1.8445,-3.7196,-1.2146;1.6468,1.5211,3.0288;1.5835,2.376,3.4673;.5821,1.7793,.5816;.9754,1.7001,1.4848;.0829,-.5814,-1.4807; 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 290.8656855121 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 2.654e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 sec 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:-.9053,-.8835,-1.5053;-1.3761,-.2969,-.7957;-.9613,-1.8596,-1.2184;2.5929,1.385,2.9107;-.3224,-3.8153,-1.1982;.6557,2.7091,.3424;1.4496,.0125,-1.2959;1.6692,.502,-2.0967;-1.8724,.6676,.2393;-1.0402,1.1508,.4539;1.2627,.7011,-.6163;-2.0785,.1594,1.0321;-1.061,-3.3415,-.7987;-1.8445,-3.7196,-1.2146;1.6468,1.5211,3.0288;1.5835,2.376,3.4673;.5821,1.7793,.5816;.9754,1.7001,1.4848;.0829,-.5814,-1.4807; 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 716.4047 GEPOL Surface-area 600.9825 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16733857 290.86568551 -749.03302408 -1199.76864634 450.73562226 -0.12936819 -913.37827915 455.21094058 2.00649457 30.000035472919 30.000035472919 60.000070945839 -30.103267130671 -2.681941505719 -32.785208636390 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 -531.5671 -531.0064 -530.6709 -530.6607 -530.6578 -530.5874 -32.0687 -30.9451 -30.8099 -30.6083 -30.5214 -30.1095 -17.4383 -17.0629 -16.5180 -16.4704 -16.3883 -16.2649 -16.2470 -13.7543 -13.2640 -12.7922 -12.7273 -12.4128 -12.0060 -10.9459 -10.5688 -10.5557 -10.4458 -10.3889 3.0983 3.6416 4.1782 4.6229 5.1903 6.0517 6.1739 6.8608 7.7402 8.4661 9.3573 9.6959 10.0354 20.5557 21.4800 21.9727 23.1009 23.5559 23.7384 24.0325 24.8286 25.2540 25.5143 25.9727 26.3738 26.3941 26.8104 27.0478 27.7930 28.3815 29.3943 30.2402 31.2879 31.4156 31.6513 31.7060 31.9901 32.1681 32.7198 33.3265 34.2792 36.0132 37.3889 38.2234 45.9999 46.5668 46.7010 47.4937 47.7047 47.7887 47.8752 47.8928 47.9475 48.0607 48.1799 48.3346 48.5170 48.6425 48.7172 48.8539 49.2986 49.8458 51.1404 51.3092 53.1387 53.4555 53.8122 64.8761 64.9965 67.7769 68.5431 69.3255 72.1088 72.1518 72.4392 73.8016 73.9702 75.4265 77.4884 78.3012 686.0493 688.6597 691.4574 693.4808 694.9829 697.8740 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 -0.899940 0.505072 0.510221 0.475622 0.485760 0.475492 -0.897086 0.476659 -0.897096 0.479500 0.478920 0.476200 -0.857496 0.485975 -0.865308 0.475467 -0.894123 0.481246 0.504915 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 8.8999 0.4949 0.4898 0.5244 0.5142 0.5245 8.8971 0.5233 8.8971 0.5205 0.5211 0.5238 8.8575 0.5140 8.8653 0.5245 8.8941 0.5188 0.4951 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 -0.8999 0.5051 0.5102 0.4756 0.4858 0.4755 -0.8971 0.4767 -0.8971 0.4795 0.4789 0.4762 -0.8575 0.4860 -0.8653 0.4755 -0.8941 0.4812 0.5049 1.6866 0.7711 0.7671 0.7581 0.7489 0.7586 1.6760 0.7580 1.6763 0.7918 0.7924 0.7585 1.7220 0.7486 1.6940 0.7584 1.7060 0.7924 0.7713 1.6866 0.7711 0.7671 0.7581 0.7489 0.7586 1.6760 0.7580 1.6763 0.7918 0.7924 0.7585 1.7220 0.7486 1.6940 0.7584 1.7060 0.7924 0.7713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5348 0.5567 0.5357 0.2369 0.2090 0.7593 0.7494 0.7570 0.7583 0.6498 0.2360 0.6485 0.7586 0.1410 0.1402 0.7492 0.7595 0.1623 0.6286 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 16 12 13 14 15 14 17 16 17 -0.005503800 -458.127111046305 1.27546 -0.24660 1.02886 0.77580 -0.49383 0.28197 0.43658 -0.40313 0.03344 1.06733 2.71293 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:-.9058,-.8836,-1.5057;-1.3786,-.2952,-.7984;-.9624,-1.8595,-1.2177;2.6,1.3927,2.9067;-.322,-3.8147,-1.2012;.6533,2.7051,.3441;1.4501,.0093,-1.2911;1.6712,.5011,-2.09;-1.876,.667,.237;-1.0441,1.1501,.4537;1.2634,.696,-.6094;-2.0837,.1585,1.0292;-1.0619,-3.3419,-.8025;-1.8442,-3.7192,-1.2214;1.6539,1.525,3.0305;1.5895,2.3828,3.4632;.5792,1.7759,.5854;.9745,1.6985,1.4878;.0824,-.5818,-1.4797; 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 290.8203375776 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 2.653e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 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:-.9058,-.8836,-1.5057;-1.3786,-.2952,-.7984;-.9624,-1.8595,-1.2177;2.6,1.3927,2.9067;-.322,-3.8147,-1.2012;.6533,2.7051,.3441;1.4501,.0093,-1.2911;1.6712,.5011,-2.09;-1.876,.667,.237;-1.0441,1.1501,.4537;1.2634,.696,-.6094;-2.0837,.1585,1.0292;-1.0619,-3.3419,-.8025;-1.8442,-3.7192,-1.2214;1.6539,1.525,3.0305;1.5895,2.3828,3.4632;.5792,1.7759,.5854;.9745,1.6985,1.4878;.0824,-.5818,-1.4797; 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 716.5677 GEPOL Surface-area 601.0805 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16734670 290.82033758 -748.98768427 -1199.67614975 450.68846547 -0.12944436 -913.37686549 455.20951879 2.00649773 30.000034950569 30.000034950569 60.000069901138 -30.103013859524 -2.681918723040 -32.784932582564 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 -531.5644 -531.0080 -530.6727 -530.6625 -530.6613 -530.5888 -32.0648 -30.9452 -30.8087 -30.6093 -30.5204 -30.1106 -17.4364 -17.0618 -16.5179 -16.4705 -16.3884 -16.2633 -16.2452 -13.7543 -13.2635 -12.7928 -12.7275 -12.4141 -12.0071 -10.9458 -10.5680 -10.5556 -10.4458 -10.3894 3.0967 3.6404 4.1772 4.6223 5.1917 6.0503 6.1723 6.8617 7.7365 8.4616 9.3513 9.6970 10.0357 20.5568 21.4758 21.9753 23.1028 23.5538 23.7330 24.0261 24.8275 25.2548 25.5112 25.9699 26.3702 26.3961 26.8137 27.0497 27.7894 28.3849 29.3894 30.2445 31.2817 31.4107 31.6531 31.7001 31.9900 32.1651 32.7229 33.3253 34.2796 36.0146 37.3966 38.2183 45.9999 46.5714 46.7039 47.4959 47.7033 47.7879 47.8742 47.8920 47.9460 48.0602 48.1799 48.3338 48.5146 48.6426 48.7161 48.8532 49.2988 49.8490 51.1424 51.3020 53.1392 53.4557 53.8084 64.8702 64.9837 67.7624 68.5249 69.3207 72.1062 72.1563 72.4324 73.8058 73.9618 75.3995 77.5010 78.3080 686.0484 688.6547 691.4521 693.4740 694.9741 697.8730 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 -0.900117 0.505094 0.510215 0.475637 0.485794 0.475483 -0.897085 0.476662 -0.896995 0.479565 0.478857 0.476254 -0.857473 0.486022 -0.865389 0.475443 -0.894034 0.481185 0.504883 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 8.9001 0.4949 0.4898 0.5244 0.5142 0.5245 8.8971 0.5233 8.8970 0.5204 0.5211 0.5237 8.8575 0.5140 8.8654 0.5246 8.8940 0.5188 0.4951 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 -0.9001 0.5051 0.5102 0.4756 0.4858 0.4755 -0.8971 0.4767 -0.8970 0.4796 0.4789 0.4763 -0.8575 0.4860 -0.8654 0.4754 -0.8940 0.4812 0.5049 1.6864 0.7710 0.7670 0.7581 0.7488 0.7586 1.6760 0.7580 1.6765 0.7917 0.7925 0.7585 1.7220 0.7486 1.6939 0.7584 1.7062 0.7925 0.7714 1.6864 0.7710 0.7670 0.7581 0.7488 0.7586 1.6760 0.7580 1.6765 0.7917 0.7925 0.7585 1.7220 0.7486 1.6939 0.7584 1.7062 0.7925 0.7714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5345 0.5565 0.5358 0.2371 0.2092 0.7593 0.7494 0.7570 0.7583 0.6499 0.2359 0.6485 0.7585 0.1409 0.1402 0.7492 0.7595 0.1622 0.6288 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 16 12 13 14 15 14 17 16 17 -0.005503608 -458.127121134422 1.27571 -0.24785 1.02785 0.78541 -0.49307 0.29234 0.42659 -0.40432 0.02227 1.06885 2.71680 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:-.9058,-.8836,-1.5057;-1.3786,-.2952,-.7984;-.9624,-1.8595,-1.2177;2.6,1.3927,2.9067;-.322,-3.8147,-1.2012;.6533,2.7051,.3441;1.4501,.0093,-1.2911;1.6712,.5011,-2.09;-1.876,.667,.237;-1.0441,1.1501,.4537;1.2634,.696,-.6094;-2.0837,.1585,1.0292;-1.0619,-3.3419,-.8025;-1.8442,-3.7192,-1.2214;1.6539,1.525,3.0305;1.5895,2.3828,3.4632;.5792,1.7759,.5854;.9745,1.6985,1.4878;.0824,-.5818,-1.4797; 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 290.8203375776 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 2.653e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec 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:-.9058,-.8836,-1.5057;-1.3786,-.2952,-.7984;-.9624,-1.8595,-1.2177;2.6,1.3927,2.9067;-.322,-3.8147,-1.2012;.6533,2.7051,.3441;1.4501,.0093,-1.2911;1.6712,.5011,-2.09;-1.876,.667,.237;-1.0441,1.1501,.4537;1.2634,.696,-.6094;-2.0837,.1585,1.0292;-1.0619,-3.3419,-.8025;-1.8442,-3.7192,-1.2214;1.6539,1.525,3.0305;1.5895,2.3828,3.4632;.5792,1.7759,.5854;.9745,1.6985,1.4878;.0824,-.5818,-1.4797; 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 716.5677 GEPOL Surface-area 601.0805 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16736749 290.82033758 -748.98770507 -1199.67624392 450.68853886 -0.12943737 -913.37695417 455.20958668 2.00649762 30.000034935791 30.000034935791 60.000069871582 -30.102988477394 -2.681917729546 -32.784906206941 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 -531.5680 -531.0076 -530.6753 -530.6611 -530.6589 -530.5888 -32.0659 -30.9453 -30.8090 -30.6089 -30.5207 -30.1105 -17.4373 -17.0626 -16.5180 -16.4702 -16.3880 -16.2630 -16.2458 -13.7542 -13.2636 -12.7926 -12.7276 -12.4143 -12.0074 -10.9460 -10.5678 -10.5557 -10.4460 -10.3897 3.0968 3.6403 4.1770 4.6223 5.1916 6.0502 6.1719 6.8615 7.7364 8.4617 9.3515 9.6966 10.0355 20.5565 21.4757 21.9752 23.1025 23.5536 23.7324 24.0260 24.8277 25.2548 25.5113 25.9699 26.3702 26.3959 26.8136 27.0495 27.7893 28.3851 29.3893 30.2445 31.2817 31.4104 31.6526 31.6999 31.9897 32.1650 32.7230 33.3253 34.2794 36.0143 37.3963 38.2182 45.9997 46.5708 46.7031 47.4959 47.7030 47.7879 47.8743 47.8923 47.9462 48.0605 48.1797 48.3336 48.5146 48.6428 48.7162 48.8529 49.2988 49.8483 51.1424 51.3021 53.1392 53.4558 53.8085 64.8701 64.9832 67.7626 68.5252 69.3208 72.1061 72.1561 72.4319 73.8061 73.9617 75.3999 77.5005 78.3074 686.0478 688.6539 691.4522 693.4755 694.9739 697.8712 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 -0.900184 0.505135 0.510254 0.475613 0.485816 0.475485 -0.897059 0.476643 -0.896970 0.479562 0.478853 0.476282 -0.857487 0.486016 -0.865395 0.475435 -0.894014 0.481176 0.504838 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 8.9002 0.4949 0.4897 0.5244 0.5142 0.5245 8.8971 0.5234 8.8970 0.5204 0.5211 0.5237 8.8575 0.5140 8.8654 0.5246 8.8940 0.5188 0.4952 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 -0.9002 0.5051 0.5103 0.4756 0.4858 0.4755 -0.8971 0.4766 -0.8970 0.4796 0.4789 0.4763 -0.8575 0.4860 -0.8654 0.4754 -0.8940 0.4812 0.5048 1.6863 0.7710 0.7670 0.7582 0.7488 0.7586 1.6760 0.7581 1.6765 0.7917 0.7925 0.7585 1.7220 0.7486 1.6939 0.7584 1.7062 0.7925 0.7715 1.6863 0.7710 0.7670 0.7582 0.7488 0.7586 1.6760 0.7581 1.6765 0.7917 0.7925 0.7585 1.7220 0.7486 1.6939 0.7584 1.7062 0.7925 0.7715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5344 0.5564 0.5359 0.2371 0.2091 0.7594 0.7494 0.7570 0.7583 0.6499 0.2360 0.6486 0.7585 0.1409 0.1402 0.7492 0.7595 0.1621 0.6289 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 16 12 13 14 15 14 17 16 17 -0.005503608 -458.127141928559 1.27571 -0.24826 1.02744 0.78541 -0.49334 0.29207 0.42659 -0.40400 0.02259 1.06839 2.71563