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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5378,.1191,-1.8921;-.5085,-.0304,-2.842;-.1075,-.6635,-1.4808;2.3165,.4964,-.0839;-1.2568,-1.0842,1.4922;-1.9233,-.7307,.8699;-2.8781,.1379,-.4419;-2.1166,.1594,-1.0567;-.582,-1.4719,.9099;-2.8913,1.0191,-.0551;2.8304,-.3368,.0442;3.3921,-.3994,-.7348;.6674,-1.8492,-.4564;1.5195,-1.3905,-.2571;.8996,-2.6914,-.8588;1.1931,1.7964,-.3148;.6941,1.7054,.5273;.6225,1.3646,-.9721;-.1809,1.3733,2.0203;-.548,.4723,1.8684;.5014,1.2513,2.6858; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.5054165094 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 3.387e-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 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5378,.1191,-1.8921;-.5085,-.0304,-2.842;-.1075,-.6635,-1.4808;2.3165,.4964,-.0839;-1.2568,-1.0842,1.4922;-1.9233,-.7307,.8699;-2.8781,.1379,-.4419;-2.1166,.1594,-1.0567;-.582,-1.4719,.9099;-2.8913,1.0191,-.0551;2.8304,-.3368,.0442;3.3921,-.3994,-.7348;.6674,-1.8492,-.4564;1.5195,-1.3905,-.2571;.8996,-2.6914,-.8588;1.1931,1.7964,-.3148;.6941,1.7054,.5273;.6225,1.3646,-.9721;-.1809,1.3733,2.0203;-.548,.4723,1.8684;.5014,1.2513,2.6858; 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 1544 GEPOL Volume 818.5194 GEPOL Surface-area 663.5394 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01009751 393.50541651 -927.51551402 -1519.81675173 592.30123771 -0.06451594 -1064.67823277 530.66813525 2.00629765 34.999973714612 34.999973714612 69.999947429224 -35.078471660188 -3.126695412017 -38.205167072205 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3374 -530.3238 -530.0699 -530.0379 -529.9864 -529.8547 -529.8136 -30.5776 -30.2139 -30.1410 -30.0102 -29.8965 -29.5377 -29.4619 -16.4042 -16.0963 -15.8533 -15.7889 -15.7355 -15.6113 -15.5785 -13.2543 -12.9102 -12.6133 -12.2168 -12.0145 -11.9760 -11.5054 -10.2541 -10.1739 -9.9902 -9.9551 -9.9181 -9.7851 -9.7121 2.9015 4.3176 4.5554 5.0007 5.2376 6.5169 6.5598 8.0208 8.2741 8.8928 8.9649 9.2135 9.5536 9.7724 22.3741 22.5628 23.0468 23.5853 23.8463 24.4879 24.8118 25.2524 25.3041 25.7002 26.2049 26.4368 27.1903 27.2747 27.8425 27.9727 28.2815 28.5378 28.9804 30.0630 30.5326 31.0550 31.3639 31.6602 32.0861 32.3343 32.8597 33.2838 33.6043 34.6471 34.9947 36.0844 37.4363 38.8476 38.9360 46.9227 47.2392 48.1562 48.2356 48.2790 48.3656 48.4645 48.4963 48.5610 48.6444 48.6961 48.8156 48.8689 48.9631 49.0290 49.2152 49.4238 49.5231 49.5353 50.0229 51.1862 51.8058 53.3947 53.5873 53.9091 54.1517 54.9847 55.2656 68.0794 68.4555 68.7083 69.3740 69.4133 69.9524 70.6991 73.4483 74.0414 74.1566 74.6301 74.7661 75.1063 75.3648 686.8408 689.0340 691.9659 693.5281 694.9977 695.4749 696.4231 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.895820 0.469553 0.470185 0.456492 -0.938151 0.447100 -0.912837 0.459131 0.453073 0.456693 -0.914890 0.459304 -0.898719 0.468434 0.470833 -0.942236 0.452111 0.446723 -0.917638 0.453148 0.457511 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8958 0.5304 0.5298 0.5435 8.9382 0.5529 8.9128 0.5409 0.5469 0.5433 8.9149 0.5407 8.8987 0.5316 0.5292 8.9422 0.5479 0.5533 8.9176 0.5469 0.5425 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8958 0.4696 0.4702 0.4565 -0.9382 0.4471 -0.9128 0.4591 0.4531 0.4567 -0.9149 0.4593 -0.8987 0.4684 0.4708 -0.9422 0.4521 0.4467 -0.9176 0.4531 0.4575 1.6869 0.7652 0.8007 0.8201 1.6042 0.8252 1.6249 0.8129 0.8146 0.7760 1.6273 0.7735 1.6848 0.8060 0.7639 1.5992 0.8223 0.8202 1.6177 0.8245 0.7747 1.6869 0.7652 0.8007 0.8201 1.6042 0.8252 1.6249 0.8129 0.8146 0.7760 1.6273 0.7735 1.6848 0.8060 0.7639 1.5992 0.8223 0.8202 1.6177 0.8245 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7631 0.6462 0.1342 0.1079 0.1475 0.6493 0.1707 0.6864 0.7062 0.1667 0.1414 0.6777 0.7769 0.1078 0.7745 0.1721 0.6312 0.7615 0.6703 0.7120 0.1542 0.6560 0.7761 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007574531 -533.958180690400 1.32660 0.06684 1.39345 -1.01741 -0.19462 -1.21203 -1.98338 -0.25789 -2.24126 2.90413 7.38171 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5375,.1193,-1.8931;-.5066,-.0312,-2.8429;-.1104,-.665,-1.4813;2.3162,.4969,-.0815;-1.2577,-1.082,1.4929;-1.9227,-.7324,.867;-2.8793,.1373,-.4437;-2.1155,.1564,-1.0556;-.5809,-1.471,.9129;-2.8932,1.0194,-.0595;2.8303,-.3362,.0452;3.3905,-.3975,-.7348;.6668,-1.8498,-.4531;1.5204,-1.3893,-.2629;.8971,-2.6916,-.8581;1.193,1.7974,-.3148;.6945,1.7062,.5274;.6212,1.3656,-.971;-.1781,1.374,2.0233;-.5496,.4755,1.8697;.5073,1.2452,2.6853; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.4149081266 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 3.389e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5375,.1193,-1.8931;-.5066,-.0312,-2.8429;-.1104,-.665,-1.4813;2.3162,.4969,-.0815;-1.2577,-1.082,1.4929;-1.9227,-.7324,.867;-2.8793,.1373,-.4437;-2.1155,.1564,-1.0556;-.5809,-1.471,.9129;-2.8932,1.0194,-.0595;2.8303,-.3362,.0452;3.3905,-.3975,-.7348;.6668,-1.8498,-.4531;1.5204,-1.3893,-.2629;.8971,-2.6916,-.8581;1.193,1.7974,-.3148;.6945,1.7062,.5274;.6212,1.3656,-.971;-.1781,1.374,2.0233;-.5496,.4755,1.8697;.5073,1.2452,2.6853; 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 1546 GEPOL Volume 818.6519 GEPOL Surface-area 663.6151 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00999871 393.41490813 -927.42490684 -1519.62907329 592.20416645 -0.06473070 -1064.67394491 530.66394620 2.00630541 34.999973482341 34.999973482341 69.999946964682 -35.078127325818 -3.126617073996 -38.204744399814 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3415 -530.3143 -530.0772 -530.0298 -529.9824 -529.8566 -529.8153 -30.5749 -30.2149 -30.1378 -30.0094 -29.8967 -29.5366 -29.4635 -16.3963 -16.0915 -15.8449 -15.7885 -15.7329 -15.6069 -15.5742 -13.2528 -12.9139 -12.6144 -12.2205 -12.0182 -11.9717 -11.5088 -10.2515 -10.1711 -9.9952 -9.9561 -9.9170 -9.7836 -9.7125 2.8987 4.3186 4.5503 4.9984 5.2363 6.5172 6.5573 8.0136 8.2727 8.8903 8.9626 9.2067 9.5483 9.7708 22.3684 22.5628 23.0492 23.5842 23.8504 24.4820 24.8096 25.2518 25.3106 25.6982 26.2063 26.4400 27.1883 27.2815 27.8586 27.9747 28.2856 28.5456 28.9938 30.0673 30.5275 31.0568 31.3647 31.6486 32.0813 32.3290 32.8518 33.2852 33.5905 34.6518 34.9872 36.0880 37.4321 38.8395 38.9608 46.9226 47.2377 48.1530 48.2354 48.2761 48.3626 48.4690 48.4989 48.5598 48.6434 48.6983 48.8185 48.8695 48.9658 49.0304 49.2113 49.4265 49.5206 49.5352 50.0175 51.1843 51.8077 53.4079 53.5874 53.8975 54.1518 54.9873 55.2699 68.0888 68.4586 68.6920 69.3652 69.3897 69.9425 70.6904 73.4337 74.0314 74.1161 74.6338 74.7692 75.1024 75.3432 686.8382 689.0395 691.9629 693.5345 694.9903 695.4729 696.4204 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.895663 0.469597 0.470120 0.456474 -0.938180 0.447055 -0.912848 0.459116 0.453047 0.456666 -0.914828 0.459354 -0.898716 0.468406 0.470763 -0.942162 0.452059 0.446716 -0.917566 0.453030 0.457561 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8957 0.5304 0.5299 0.5435 8.9382 0.5529 8.9128 0.5409 0.5470 0.5433 8.9148 0.5406 8.8987 0.5316 0.5292 8.9422 0.5479 0.5533 8.9176 0.5470 0.5424 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8957 0.4696 0.4701 0.4565 -0.9382 0.4471 -0.9128 0.4591 0.4530 0.4567 -0.9148 0.4594 -0.8987 0.4684 0.4708 -0.9422 0.4521 0.4467 -0.9176 0.4530 0.4576 1.6871 0.7652 0.8007 0.8202 1.6042 0.8252 1.6248 0.8130 0.8146 0.7760 1.6275 0.7735 1.6847 0.8060 0.7640 1.5993 0.8223 0.8202 1.6178 0.8246 0.7747 1.6871 0.7652 0.8007 0.8202 1.6042 0.8252 1.6248 0.8130 0.8146 0.7760 1.6275 0.7735 1.6847 0.8060 0.7640 1.5993 0.8223 0.8202 1.6178 0.8246 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7631 0.6465 0.1343 0.1078 0.1473 0.6495 0.1706 0.6865 0.7062 0.1666 0.1413 0.6777 0.7770 0.1080 0.7745 0.1721 0.6312 0.7615 0.6704 0.7121 0.1540 0.6563 0.7761 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007572376 -533.958107832363 1.32608 0.06751 1.39359 -1.02634 -0.19391 -1.22024 -1.99680 -0.25892 -2.25571 2.91879 7.41898 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5387,.1198,-1.8955;-.5069,-.0313,-2.8453;-.1085,-.6631,-1.4847;2.3157,.4975,-.0829;-1.2576,-1.0824,1.4938;-1.9228,-.7287,.8705;-2.8795,.1348,-.4455;-2.1163,.1554,-1.058;-.5835,-1.4707,.9097;-2.8953,1.0172,-.0623;2.8292,-.3355,.0456;3.3883,-.3985,-.735;.6651,-1.8493,-.4538;1.5173,-1.3902,-.2532;.8991,-2.691,-.8574;1.1928,1.7993,-.315;.6952,1.7072,.5275;.6202,1.3666,-.9701;-.1753,1.3729,2.0252;-.5435,.4735,1.8704;.5105,1.244,2.6876; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.3361941907 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 3.396e-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 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5387,.1198,-1.8955;-.5069,-.0313,-2.8453;-.1085,-.6631,-1.4847;2.3157,.4975,-.0829;-1.2576,-1.0824,1.4938;-1.9228,-.7287,.8705;-2.8795,.1348,-.4455;-2.1163,.1554,-1.058;-.5835,-1.4707,.9097;-2.8953,1.0172,-.0623;2.8292,-.3355,.0456;3.3883,-.3985,-.735;.6651,-1.8493,-.4538;1.5173,-1.3902,-.2532;.8991,-2.691,-.8574;1.1928,1.7993,-.315;.6952,1.7072,.5275;.6202,1.3666,-.9701;-.1753,1.3729,2.0252;-.5435,.4735,1.8704;.5105,1.244,2.6876; 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 1544 GEPOL Volume 818.8402 GEPOL Surface-area 663.7895 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01005639 393.33619419 -927.34625058 -1519.47053976 592.12428917 -0.06474346 -1064.67390199 530.66384560 2.00630571 34.999975447815 34.999975447815 69.999950895630 -35.077750573522 -3.126543468300 -38.204294041823 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3412 -530.3325 -530.0753 -530.0347 -529.9900 -529.8536 -529.8180 -30.5755 -30.2164 -30.1388 -30.0110 -29.8988 -29.5371 -29.4665 -16.3930 -16.0911 -15.8417 -15.7866 -15.7332 -15.6039 -15.5683 -13.2561 -12.9139 -12.6184 -12.2233 -12.0205 -11.9778 -11.5127 -10.2561 -10.1762 -9.9912 -9.9548 -9.9186 -9.7852 -9.7153 2.8961 4.3178 4.5467 4.9958 5.2337 6.5160 6.5525 8.0141 8.2666 8.8879 8.9601 9.2056 9.5393 9.7660 22.3687 22.5683 23.0424 23.5842 23.8455 24.4827 24.8067 25.2548 25.3178 25.7051 26.2117 26.4429 27.1851 27.2957 27.8461 27.9783 28.2901 28.5452 28.9906 30.0674 30.5125 31.0576 31.3440 31.6472 32.0838 32.3221 32.8545 33.2813 33.5828 34.6407 34.9857 36.0787 37.4385 38.8605 38.9367 46.9151 47.2363 48.1508 48.2313 48.2702 48.3580 48.4635 48.4944 48.5569 48.6421 48.6977 48.8194 48.8715 48.9689 49.0283 49.2095 49.4229 49.5220 49.5334 50.0183 51.1829 51.8005 53.4036 53.5890 53.9008 54.1533 54.9998 55.2746 68.0908 68.4462 68.6942 69.3490 69.3876 69.9271 70.6806 73.4179 74.0248 74.1385 74.6158 74.7524 75.0757 75.3238 686.8296 689.0367 691.9541 693.5242 694.9801 695.4699 696.4055 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.895584 0.469596 0.470057 0.456457 -0.938216 0.446926 -0.912914 0.459085 0.453055 0.456667 -0.914726 0.459331 -0.898694 0.468320 0.470856 -0.941962 0.452012 0.446691 -0.917522 0.453033 0.457531 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8956 0.5304 0.5299 0.5435 8.9382 0.5531 8.9129 0.5409 0.5469 0.5433 8.9147 0.5407 8.8987 0.5317 0.5291 8.9420 0.5480 0.5533 8.9175 0.5470 0.5425 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8956 0.4696 0.4701 0.4565 -0.9382 0.4469 -0.9129 0.4591 0.4531 0.4567 -0.9147 0.4593 -0.8987 0.4683 0.4709 -0.9420 0.4520 0.4467 -0.9175 0.4530 0.4575 1.6871 0.7651 0.8008 0.8202 1.6041 0.8253 1.6246 0.8130 0.8146 0.7760 1.6276 0.7735 1.6848 0.8060 0.7639 1.5995 0.8224 0.8201 1.6178 0.8246 0.7748 1.6871 0.7651 0.8008 0.8202 1.6041 0.8253 1.6246 0.8130 0.8146 0.7760 1.6276 0.7735 1.6848 0.8060 0.7639 1.5995 0.8224 0.8201 1.6178 0.8246 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7631 0.6468 0.1343 0.1076 0.1471 0.6497 0.1705 0.6868 0.7060 0.1664 0.1412 0.6777 0.7770 0.1081 0.7745 0.1720 0.6314 0.7614 0.6706 0.7124 0.1539 0.6564 0.7762 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007569725 -533.958199150124 1.32968 0.06879 1.39847 -1.02488 -0.19301 -1.21788 -1.99166 -0.25887 -2.25053 2.91614 7.41223 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5384,.1203,-1.8962;-.5066,-.032,-2.8458;-.1097,-.663,-1.4847;2.3151,.4976,-.0817;-1.2581,-1.0815,1.4941;-1.9229,-.7301,.8691;-2.8801,.1334,-.448;-2.1178,.1552,-1.0615;-.5823,-1.4693,.9116;-2.8951,1.015,-.0628;2.8283,-.3358,.0457;3.3889,-.3965,-.7341;.6642,-1.8493,-.4518;1.5174,-1.3897,-.2573;.8961,-2.6914,-.8553;1.193,1.8003,-.3151;.6949,1.708,.527;.6209,1.3678,-.9707;-.1717,1.3724,2.0263;-.5438,.4742,1.8738;.5134,1.242,2.6887; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.3038719749 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 3.393e-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 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5384,.1203,-1.8962;-.5066,-.032,-2.8458;-.1097,-.663,-1.4847;2.3151,.4976,-.0817;-1.2581,-1.0815,1.4941;-1.9229,-.7301,.8691;-2.8801,.1334,-.448;-2.1178,.1552,-1.0615;-.5823,-1.4693,.9116;-2.8951,1.015,-.0628;2.8283,-.3358,.0457;3.3889,-.3965,-.7341;.6642,-1.8493,-.4518;1.5174,-1.3897,-.2573;.8961,-2.6914,-.8553;1.193,1.8003,-.3151;.6949,1.708,.527;.6209,1.3678,-.9707;-.1717,1.3724,2.0263;-.5438,.4742,1.8738;.5134,1.242,2.6887; 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 1545 GEPOL Volume 818.8552 GEPOL Surface-area 663.8061 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01004243 393.30387197 -927.31391441 -1519.40906633 592.09515193 -0.06470844 -1064.67531126 530.66526883 2.00630298 34.999976379192 34.999976379192 69.999952758385 -35.077885461563 -3.126531156715 -38.204416618278 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3458 -530.3199 -530.0751 -530.0278 -529.9928 -529.8620 -529.8180 -30.5755 -30.2164 -30.1402 -30.0115 -29.8978 -29.5382 -29.4680 -16.3925 -16.0895 -15.8412 -15.7839 -15.7309 -15.6053 -15.5719 -13.2549 -12.9179 -12.6185 -12.2244 -12.0200 -11.9759 -11.5123 -10.2540 -10.1754 -9.9932 -9.9538 -9.9221 -9.7860 -9.7146 2.8967 4.3196 4.5457 4.9954 5.2335 6.5188 6.5513 8.0080 8.2693 8.8854 8.9573 9.2026 9.5423 9.7655 22.3674 22.5685 23.0463 23.5809 23.8454 24.4799 24.8037 25.2562 25.3191 25.7029 26.2136 26.4447 27.1847 27.2970 27.8522 27.9796 28.2853 28.5478 28.9904 30.0747 30.5114 31.0492 31.3510 31.6413 32.0808 32.3195 32.8494 33.2827 33.5823 34.6390 34.9858 36.0756 37.4274 38.8558 38.9492 46.9163 47.2371 48.1490 48.2305 48.2698 48.3584 48.4662 48.4943 48.5559 48.6404 48.6968 48.8201 48.8721 48.9691 49.0261 49.2078 49.4254 49.5163 49.5349 50.0180 51.1800 51.8024 53.4076 53.5922 53.8940 54.1571 54.9963 55.2703 68.0830 68.4495 68.6863 69.3531 69.3792 69.9321 70.6839 73.4152 74.0114 74.1375 74.6140 74.7537 75.0775 75.3283 686.8323 689.0340 691.9480 693.5238 694.9773 695.4592 696.4037 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.895487 0.469604 0.469953 0.456406 -0.938267 0.446868 -0.912856 0.459050 0.453025 0.456647 -0.914658 0.459337 -0.898670 0.468373 0.470769 -0.941865 0.452043 0.446635 -0.917448 0.453056 0.457486 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8955 0.5304 0.5300 0.5436 8.9383 0.5531 8.9129 0.5410 0.5470 0.5434 8.9147 0.5407 8.8987 0.5316 0.5292 8.9419 0.5480 0.5534 8.9174 0.5469 0.5425 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8955 0.4696 0.4700 0.4564 -0.9383 0.4469 -0.9129 0.4590 0.4530 0.4566 -0.9147 0.4593 -0.8987 0.4684 0.4708 -0.9419 0.4520 0.4466 -0.9174 0.4531 0.4575 1.6872 0.7651 0.8008 0.8202 1.6040 0.8254 1.6247 0.8130 0.8147 0.7760 1.6277 0.7735 1.6848 0.8060 0.7640 1.5996 0.8223 0.8201 1.6179 0.8245 0.7748 1.6872 0.7651 0.8008 0.8202 1.6040 0.8254 1.6247 0.8130 0.8147 0.7760 1.6277 0.7735 1.6848 0.8060 0.7640 1.5996 0.8223 0.8201 1.6179 0.8245 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7631 0.6472 0.1342 0.1074 0.1468 0.6498 0.1704 0.6870 0.7059 0.1663 0.1411 0.6778 0.7770 0.1083 0.7745 0.1720 0.6314 0.7615 0.6707 0.7125 0.1538 0.6566 0.7762 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007567292 -533.958203557304 1.32698 0.06886 1.39585 -1.02522 -0.19207 -1.21729 -1.99257 -0.25894 -2.25151 2.91538 7.41031 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5384,.1203,-1.8962;-.5066,-.032,-2.8458;-.1097,-.663,-1.4847;2.3151,.4976,-.0817;-1.2581,-1.0815,1.4941;-1.9229,-.7301,.8691;-2.8801,.1334,-.448;-2.1178,.1552,-1.0615;-.5823,-1.4693,.9116;-2.8951,1.015,-.0628;2.8283,-.3358,.0457;3.3889,-.3965,-.7341;.6642,-1.8493,-.4518;1.5174,-1.3897,-.2573;.8961,-2.6914,-.8553;1.193,1.8003,-.3151;.6949,1.708,.527;.6209,1.3678,-.9707;-.1717,1.3724,2.0263;-.5438,.4742,1.8738;.5134,1.242,2.6887; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.3038719749 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 3.393e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5384,.1203,-1.8962;-.5066,-.032,-2.8458;-.1097,-.663,-1.4847;2.3151,.4976,-.0817;-1.2581,-1.0815,1.4941;-1.9229,-.7301,.8691;-2.8801,.1334,-.448;-2.1178,.1552,-1.0615;-.5823,-1.4693,.9116;-2.8951,1.015,-.0628;2.8283,-.3358,.0457;3.3889,-.3965,-.7341;.6642,-1.8493,-.4518;1.5174,-1.3897,-.2573;.8961,-2.6914,-.8553;1.193,1.8003,-.3151;.6949,1.708,.527;.6209,1.3678,-.9707;-.1717,1.3724,2.0263;-.5438,.4742,1.8738;.5134,1.242,2.6887; 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 1545 GEPOL Volume 818.8552 GEPOL Surface-area 663.8061 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01002885 393.30387197 -927.31390083 -1519.40888444 592.09498362 -0.06470044 -1064.67538708 530.66535823 2.00630279 34.999976375367 34.999976375367 69.999952750735 -35.077938357754 -3.126530748575 -38.204469106329 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3423 -530.3285 -530.0753 -530.0336 -529.9866 -529.8532 -529.8178 -30.5759 -30.2169 -30.1387 -30.0115 -29.8984 -29.5373 -29.4673 -16.3927 -16.0901 -15.8402 -15.7839 -15.7316 -15.6048 -15.5706 -13.2553 -12.9170 -12.6191 -12.2241 -12.0196 -11.9758 -11.5119 -10.2551 -10.1756 -9.9937 -9.9543 -9.9206 -9.7845 -9.7141 2.8967 4.3193 4.5460 4.9953 5.2334 6.5189 6.5515 8.0082 8.2687 8.8855 8.9579 9.2031 9.5420 9.7659 22.3675 22.5686 23.0465 23.5810 23.8453 24.4805 24.8035 25.2569 25.3193 25.7033 26.2144 26.4442 27.1847 27.2971 27.8521 27.9804 28.2859 28.5477 28.9909 30.0742 30.5119 31.0494 31.3507 31.6419 32.0807 32.3192 32.8498 33.2819 33.5835 34.6390 34.9852 36.0758 37.4278 38.8563 38.9492 46.9160 47.2375 48.1490 48.2311 48.2699 48.3592 48.4654 48.4939 48.5555 48.6406 48.6968 48.8209 48.8722 48.9700 49.0266 49.2075 49.4249 49.5179 49.5345 50.0180 51.1803 51.8024 53.4071 53.5933 53.8935 54.1570 54.9956 55.2711 68.0824 68.4493 68.6875 69.3530 69.3795 69.9327 70.6836 73.4153 74.0111 74.1377 74.6148 74.7541 75.0777 75.3279 686.8308 689.0372 691.9462 693.5238 694.9766 695.4629 696.4044 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.895412 0.469581 0.469903 0.456400 -0.938214 0.446788 -0.912874 0.459054 0.453015 0.456655 -0.914636 0.459339 -0.898700 0.468369 0.470770 -0.941818 0.452070 0.446612 -0.917398 0.453073 0.457422 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8954 0.5304 0.5301 0.5436 8.9382 0.5532 8.9129 0.5409 0.5470 0.5433 8.9146 0.5407 8.8987 0.5316 0.5292 8.9418 0.5479 0.5534 8.9174 0.5469 0.5426 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8954 0.4696 0.4699 0.4564 -0.9382 0.4468 -0.9129 0.4591 0.4530 0.4567 -0.9146 0.4593 -0.8987 0.4684 0.4708 -0.9418 0.4521 0.4466 -0.9174 0.4531 0.4574 1.6872 0.7652 0.8009 0.8203 1.6040 0.8255 1.6247 0.8130 0.8147 0.7760 1.6277 0.7735 1.6848 0.8060 0.7640 1.5997 0.8223 0.8201 1.6179 0.8245 0.7748 1.6872 0.7652 0.8009 0.8203 1.6040 0.8255 1.6247 0.8130 0.8147 0.7760 1.6277 0.7735 1.6848 0.8060 0.7640 1.5997 0.8223 0.8201 1.6179 0.8245 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7632 0.6473 0.1342 0.1073 0.1468 0.6498 0.1704 0.6871 0.7059 0.1663 0.1411 0.6779 0.7770 0.1083 0.7745 0.1720 0.6314 0.7615 0.6707 0.7126 0.1537 0.6566 0.7763 0 1 0 2 0 7 0 17 2 12 3 10 3 15 4 5 4 8 4 19 5 6 6 7 6 9 8 12 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007567292 -533.958189978704 1.32698 0.06913 1.39611 -1.02522 -0.19168 -1.21690 -1.99257 -0.25882 -2.25138 2.91525 7.40998