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:.6336,2.2384,-1.6569;1.1368,1.9135,-.875;.9531,1.69,-2.3807;-1.1342,1.4798,2.2759;-1.63,.888,-.8186;-.8759,1.3912,-1.1941;-1.2239,-1.8594,1.8942;-2.18,-1.9593,1.9429;-1.4,-.0456,-.9697;-1.073,-.8934,1.9774;-.7186,.8162,1.7163;-1.1289,.9188,.8214;-.6878,-1.799,-.764;-1.032,-2.5787,-1.2108;-.893,-1.9231,.193;1.9888,-1.256,-.8891;2.4319,-1.9281,-.3619;1.0417,-1.5111,-.8766;1.8678,1.1111,.5049;1.9558,.2402,.0606;1.0616,1.0316,1.0429; 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 392.9983844809 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 3.449e-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:.6336,2.2384,-1.6569;1.1368,1.9135,-.875;.9531,1.69,-2.3807;-1.1342,1.4798,2.2759;-1.63,.888,-.8186;-.8759,1.3912,-1.1941;-1.2239,-1.8594,1.8942;-2.18,-1.9593,1.9429;-1.4,-.0456,-.9697;-1.073,-.8934,1.9774;-.7186,.8162,1.7163;-1.1289,.9188,.8214;-.6878,-1.799,-.764;-1.032,-2.5787,-1.2108;-.893,-1.9231,.193;1.9888,-1.256,-.8891;2.4319,-1.9281,-.3619;1.0417,-1.5111,-.8766;1.8678,1.1111,.5049;1.9558,.2402,.0606;1.0616,1.0316,1.0429; 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 1529 GEPOL Volume 818.2251 GEPOL Surface-area 661.2862 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01083742 392.99838448 -927.00922190 -1518.87612619 591.86690429 -0.06370623 -1064.67051348 530.65967606 2.00631509 34.999989592021 34.999989592021 69.999979184042 -35.076883183396 -3.126963143934 -38.203846327330 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 -530.3470 -530.3001 -530.1444 -530.0271 -529.9968 -529.8691 -529.7772 -30.5675 -30.2627 -30.1613 -29.9514 -29.8829 -29.5889 -29.4065 -16.3488 -16.0950 -15.8722 -15.8216 -15.7749 -15.6248 -15.5759 -13.1093 -12.8836 -12.5039 -12.2636 -12.1518 -12.0350 -11.5580 -10.2087 -10.1514 -10.0111 -9.9397 -9.8970 -9.8358 -9.6929 2.9420 4.3100 4.4734 5.0282 5.2589 6.5323 6.6411 7.9764 8.2426 8.8540 9.1286 9.2271 9.5112 9.7564 22.5140 22.7373 23.3422 23.3448 23.8475 24.1857 24.7625 25.2242 25.3674 25.6768 26.1059 26.6117 26.9357 27.1392 27.4686 27.8938 28.5619 28.6184 29.0869 30.2425 30.8142 31.1769 31.3382 31.5979 32.2876 32.4639 32.9785 33.1216 33.6611 34.2490 34.7326 35.8532 37.3287 39.3074 39.5533 46.5693 47.1972 48.1225 48.2179 48.2972 48.3611 48.4233 48.4626 48.5279 48.6520 48.7312 48.7617 48.8139 48.9054 49.1171 49.2077 49.3066 49.4593 49.5619 49.9333 50.6210 52.7097 53.2801 53.5372 53.8054 53.9975 55.0700 55.3891 67.9634 68.4294 68.7980 69.5028 69.7637 69.9329 70.3474 73.3995 74.2815 74.4293 74.4971 74.6955 74.8320 75.2058 686.8981 688.6037 692.4188 693.5422 694.9388 695.4595 696.5849 -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 -0.915290 0.451905 0.455132 0.468908 -0.939766 0.449439 -0.908776 0.460615 0.450647 0.463605 -0.898682 0.462935 -0.895468 0.470107 0.466959 -0.914882 0.458092 0.462425 -0.944437 0.449758 0.446774 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 8.9153 0.5481 0.5449 0.5311 8.9398 0.5506 8.9088 0.5394 0.5494 0.5364 8.8987 0.5371 8.8955 0.5299 0.5330 8.9149 0.5419 0.5376 8.9444 0.5502 0.5532 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 -0.9153 0.4519 0.4551 0.4689 -0.9398 0.4494 -0.9088 0.4606 0.4506 0.4636 -0.8987 0.4629 -0.8955 0.4701 0.4670 -0.9149 0.4581 0.4624 -0.9444 0.4498 0.4468 1.6219 0.8257 0.7776 0.7657 1.6027 0.8263 1.6373 0.7725 0.8163 0.8079 1.6831 0.8120 1.6891 0.7642 0.8065 1.6245 0.7747 0.8103 1.5947 0.8253 0.8213 1.6219 0.8257 0.7776 0.7657 1.6027 0.8263 1.6373 0.7725 0.8163 0.8079 1.6831 0.8120 1.6891 0.7642 0.8065 1.6245 0.7747 0.8103 1.5947 0.8253 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6587 0.7778 0.1532 0.1665 0.7637 0.6736 0.7051 0.1785 0.7733 0.6680 0.1665 0.1114 0.1405 0.6285 0.1121 0.7623 0.6376 0.1404 0.7757 0.6680 0.1512 0.6736 0.7086 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 8 12 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007544263 -533.958519399249 -1.32831 -0.18078 -1.50908 -2.04157 -0.28520 -2.32676 0.39251 0.11457 0.50708 2.81927 7.16602 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:.6359,2.2358,-1.658;1.1453,1.9063,-.8826;.9501,1.6934,-2.3881;-1.1327,1.4744,2.2793;-1.6328,.8912,-.8196;-.8777,1.3911,-1.1965;-1.2224,-1.863,1.8935;-2.1783,-1.961,1.9443;-1.4036,-.0428,-.9681;-1.0711,-.8974,1.9779;-.7162,.8136,1.7172;-1.1292,.9181,.8242;-.689,-1.7962,-.766;-1.0324,-2.5755,-1.2141;-.8924,-1.9228,.1909;1.9898,-1.258,-.8891;2.4246,-1.9219,-.346;1.042,-1.5085,-.8758;1.8684,1.1126,.5057;1.9549,.2415,.0622;1.0607,1.0341,1.0409; 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 392.9166941432 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 3.457e-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 0.009 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.6359,2.2358,-1.658;1.1453,1.9063,-.8826;.9501,1.6934,-2.3881;-1.1327,1.4744,2.2793;-1.6328,.8912,-.8196;-.8777,1.3911,-1.1965;-1.2224,-1.863,1.8935;-2.1783,-1.961,1.9443;-1.4036,-.0428,-.9681;-1.0711,-.8974,1.9779;-.7162,.8136,1.7172;-1.1292,.9181,.8242;-.689,-1.7962,-.766;-1.0324,-2.5755,-1.2141;-.8924,-1.9228,.1909;1.9898,-1.258,-.8891;2.4246,-1.9219,-.346;1.042,-1.5085,-.8758;1.8684,1.1126,.5057;1.9549,.2415,.0622;1.0607,1.0341,1.0409; 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 1530 GEPOL Volume 818.4258 GEPOL Surface-area 661.6440 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01077541 392.91669414 -926.92746955 -1518.69979584 591.77232629 -0.06385564 -1064.67782684 530.66705142 2.00630098 34.999988996607 34.999988996607 69.999977993215 -35.077745729299 -3.126918604311 -38.204664333610 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 -530.3466 -530.3096 -530.1457 -530.0266 -529.9885 -529.8665 -529.7804 -30.5706 -30.2671 -30.1667 -29.9574 -29.8874 -29.5962 -29.4136 -16.3492 -16.0926 -15.8696 -15.8200 -15.7738 -15.6317 -15.5736 -13.1124 -12.8830 -12.5066 -12.2587 -12.1663 -12.0381 -11.5673 -10.2101 -10.1562 -10.0124 -9.9407 -9.8999 -9.8362 -9.6962 2.9409 4.3133 4.4746 5.0275 5.2585 6.5338 6.6432 7.9815 8.2347 8.8638 9.1210 9.2186 9.5005 9.7528 22.5200 22.7428 23.3259 23.3481 23.8462 24.1880 24.7668 25.2334 25.3809 25.6808 26.1197 26.6271 26.9481 27.1461 27.4755 27.9088 28.5664 28.6236 29.0781 30.2500 30.8004 31.1729 31.3365 31.5891 32.2809 32.4578 32.9924 33.1193 33.6567 34.2322 34.7173 35.8614 37.3329 39.3192 39.5631 46.5738 47.1919 48.1165 48.2086 48.2991 48.3537 48.4245 48.4515 48.5257 48.6491 48.7285 48.7608 48.8152 48.9039 49.1231 49.2060 49.3028 49.4561 49.5619 49.9315 50.6047 52.6900 53.2920 53.5431 53.8062 54.0043 55.0849 55.3949 67.9692 68.4639 68.8029 69.5069 69.7521 69.9343 70.3435 73.3948 74.2304 74.3965 74.5119 74.6779 74.8280 75.2219 686.8963 688.6095 692.4145 693.5379 694.9322 695.4457 696.5733 -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 -0.915433 0.451897 0.455111 0.469026 -0.939758 0.449312 -0.908677 0.460573 0.450515 0.463566 -0.898286 0.462825 -0.895418 0.470100 0.466936 -0.914712 0.457999 0.462211 -0.944195 0.449587 0.446820 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 8.9154 0.5481 0.5449 0.5310 8.9398 0.5507 8.9087 0.5394 0.5495 0.5364 8.8983 0.5372 8.8954 0.5299 0.5331 8.9147 0.5420 0.5378 8.9442 0.5504 0.5532 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 -0.9154 0.4519 0.4551 0.4690 -0.9398 0.4493 -0.9087 0.4606 0.4505 0.4636 -0.8983 0.4628 -0.8954 0.4701 0.4669 -0.9147 0.4580 0.4622 -0.9442 0.4496 0.4468 1.6214 0.8257 0.7775 0.7656 1.6025 0.8264 1.6373 0.7726 0.8164 0.8078 1.6837 0.8122 1.6892 0.7642 0.8065 1.6247 0.7747 0.8106 1.5949 0.8254 0.8214 1.6214 0.8257 0.7775 0.7656 1.6025 0.8264 1.6373 0.7726 0.8164 0.8078 1.6837 0.8122 1.6892 0.7642 0.8065 1.6247 0.7747 0.8106 1.5949 0.8254 0.8214 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6588 0.7778 0.1527 0.1665 0.7637 0.6743 0.7053 0.1777 0.7734 0.6684 0.1662 0.1113 0.1401 0.6295 0.1123 0.7623 0.6379 0.1403 0.7758 0.6686 0.1509 0.6740 0.7085 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 8 12 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007541798 -533.958522856068 -1.33792 -0.18072 -1.51864 -2.03322 -0.28423 -2.31745 0.40025 0.11806 0.51831 2.81877 7.16476 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:.6359,2.2358,-1.658;1.1453,1.9063,-.8826;.9501,1.6934,-2.3881;-1.1327,1.4744,2.2793;-1.6328,.8912,-.8196;-.8777,1.3911,-1.1965;-1.2224,-1.863,1.8935;-2.1783,-1.961,1.9443;-1.4036,-.0428,-.9681;-1.0711,-.8974,1.9779;-.7162,.8136,1.7172;-1.1292,.9181,.8242;-.689,-1.7962,-.766;-1.0324,-2.5755,-1.2141;-.8924,-1.9228,.1909;1.9898,-1.258,-.8891;2.4246,-1.9219,-.346;1.042,-1.5085,-.8758;1.8684,1.1126,.5057;1.9549,.2415,.0622;1.0607,1.0341,1.0409; 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 392.9166941432 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 3.457e-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 0.019 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:.6359,2.2358,-1.658;1.1453,1.9063,-.8826;.9501,1.6934,-2.3881;-1.1327,1.4744,2.2793;-1.6328,.8912,-.8196;-.8777,1.3911,-1.1965;-1.2224,-1.863,1.8935;-2.1783,-1.961,1.9443;-1.4036,-.0428,-.9681;-1.0711,-.8974,1.9779;-.7162,.8136,1.7172;-1.1292,.9181,.8242;-.689,-1.7962,-.766;-1.0324,-2.5755,-1.2141;-.8924,-1.9228,.1909;1.9898,-1.258,-.8891;2.4246,-1.9219,-.346;1.042,-1.5085,-.8758;1.8684,1.1126,.5057;1.9549,.2415,.0622;1.0607,1.0341,1.0409; 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 1530 GEPOL Volume 818.4258 GEPOL Surface-area 661.6440 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01076159 392.91669414 -926.92745573 -1518.69893958 591.77148385 -0.06385620 -1064.67687575 530.66611416 2.00630273 34.999988999092 34.999988999092 69.999977998184 -35.077718483579 -3.126917581804 -38.204636065383 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 -530.3459 -530.3071 -530.1442 -530.0245 -529.9870 -529.8660 -529.7781 -30.5698 -30.2663 -30.1655 -29.9562 -29.8865 -29.5953 -29.4125 -16.3487 -16.0920 -15.8685 -15.8192 -15.7729 -15.6307 -15.5727 -13.1121 -12.8824 -12.5062 -12.2582 -12.1657 -12.0376 -11.5668 -10.2096 -10.1556 -10.0119 -9.9397 -9.8990 -9.8358 -9.6952 2.9414 4.3140 4.4749 5.0282 5.2589 6.5344 6.6437 7.9819 8.2351 8.8642 9.1215 9.2191 9.5011 9.7535 22.5205 22.7432 23.3265 23.3487 23.8465 24.1885 24.7673 25.2339 25.3817 25.6815 26.1208 26.6279 26.9489 27.1467 27.4759 27.9093 28.5669 28.6243 29.0787 30.2504 30.8011 31.1736 31.3372 31.5898 32.2816 32.4584 32.9930 33.1198 33.6573 34.2330 34.7179 35.8621 37.3335 39.3198 39.5637 46.5745 47.1927 48.1171 48.2090 48.2998 48.3543 48.4249 48.4523 48.5263 48.6498 48.7291 48.7614 48.8160 48.9046 49.1239 49.2066 49.3032 49.4568 49.5627 49.9320 50.6053 52.6904 53.2925 53.5437 53.8067 54.0047 55.0854 55.3955 67.9698 68.4647 68.8036 69.5074 69.7526 69.9347 70.3442 73.3953 74.2311 74.3970 74.5125 74.6784 74.8288 75.2229 686.8976 688.6110 692.4160 693.5393 694.9334 695.4473 696.5747 -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 -0.915426 0.451870 0.455117 0.469019 -0.939744 0.449297 -0.908650 0.460561 0.450505 0.463557 -0.898231 0.462793 -0.895402 0.470096 0.466918 -0.914670 0.457968 0.462209 -0.944169 0.449566 0.446814 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 8.9154 0.5481 0.5449 0.5310 8.9397 0.5507 8.9086 0.5394 0.5495 0.5364 8.8982 0.5372 8.8954 0.5299 0.5331 8.9147 0.5420 0.5378 8.9442 0.5504 0.5532 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 -0.9154 0.4519 0.4551 0.4690 -0.9397 0.4493 -0.9086 0.4606 0.4505 0.4636 -0.8982 0.4628 -0.8954 0.4701 0.4669 -0.9147 0.4580 0.4622 -0.9442 0.4496 0.4468 1.6214 0.8257 0.7775 0.7656 1.6025 0.8264 1.6374 0.7726 0.8164 0.8078 1.6838 0.8122 1.6892 0.7642 0.8065 1.6248 0.7747 0.8106 1.5949 0.8254 0.8214 1.6214 0.8257 0.7775 0.7656 1.6025 0.8264 1.6374 0.7726 0.8164 0.8078 1.6838 0.8122 1.6892 0.7642 0.8065 1.6248 0.7747 0.8106 1.5949 0.8254 0.8214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6588 0.7778 0.1527 0.1665 0.7637 0.6743 0.7053 0.1777 0.7734 0.6684 0.1662 0.1113 0.1401 0.6295 0.1123 0.7623 0.6379 0.1403 0.7758 0.6686 0.1509 0.6740 0.7086 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 8 12 9 10 10 11 10 20 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007541798 -533.958509030555 -1.33792 -0.18070 -1.51862 -2.03322 -0.28437 -2.31759 0.40025 0.11796 0.51821 2.81886 7.16498