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:-1.5285,-.2531,-2.7185;-1.6445,-.2608,-1.7453;-2.0968,-.9618,-3.0352;3.0668,.0197,1.4063;-1.4065,1.9383,1.3351;-1.0109,2.5375,.6942;-1.6608,-.3733,.0204;-1.6034,.4889,.5052;-.6712,1.719,1.9546;-2.422,-.8339,.3872;2.3104,.4274,.9758;1.8012,-.3293,.5936;.9977,-1.3098,-2.7686;1.5898,-.5572,-2.8597;.0965,-.9208,-2.8206;.854,-1.6011,-.0163;.9823,-1.5654,-.9872;-.0461,-1.2441,.1039;.643,1.2041,2.9454;1.2902,.9411,2.247;.3159,.3671,3.291; 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 372.8750717497 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 3.148e-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:-1.5285,-.2531,-2.7185;-1.6445,-.2608,-1.7453;-2.0968,-.9618,-3.0352;3.0668,.0197,1.4063;-1.4065,1.9383,1.3351;-1.0109,2.5375,.6942;-1.6608,-.3733,.0204;-1.6034,.4889,.5052;-.6712,1.719,1.9546;-2.422,-.8339,.3872;2.3104,.4274,.9758;1.8012,-.3293,.5936;.9977,-1.3098,-2.7686;1.5898,-.5572,-2.8597;.0965,-.9208,-2.8206;.854,-1.6011,-.0163;.9823,-1.5654,-.9872;-.0461,-1.2441,.1039;.643,1.2041,2.9454;1.2902,.9411,2.247;.3159,.3671,3.291; 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 1542 GEPOL Volume 822.9205 GEPOL Surface-area 677.8112 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00546436 372.87507175 -906.88053611 -1478.75996582 571.87942971 -0.06362997 -1064.69686178 530.69139743 2.00624481 34.999968532699 34.999968532699 69.999937065397 -35.083415504407 -3.125984829911 -38.209400334318 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 -530.2937 -530.0959 -530.0730 -530.0170 -529.9858 -529.9757 -529.7701 -30.4997 -30.2455 -30.1592 -29.9454 -29.8284 -29.5924 -29.4146 -16.1029 -15.9370 -15.8597 -15.8316 -15.7850 -15.7413 -15.5820 -13.2865 -12.8653 -12.5796 -12.2409 -12.1011 -11.9343 -11.4501 -10.1948 -10.0468 -9.9674 -9.8979 -9.8755 -9.8562 -9.7434 3.1266 4.0874 4.4918 5.1160 5.2646 5.4517 6.6777 8.0598 8.0962 8.6592 9.0517 9.4237 9.8532 10.1586 22.3994 22.6185 23.0097 23.5916 23.9508 24.0431 24.4787 24.9363 25.3028 25.4949 26.2508 26.3896 26.8463 27.1252 27.4144 27.8106 28.3039 28.5495 28.7855 29.6118 30.3355 31.2583 31.5177 31.7754 32.0902 32.4304 32.8554 33.0215 33.3191 33.8753 34.2635 34.8003 37.0305 37.9427 39.4085 47.0669 47.6283 48.1200 48.2276 48.2910 48.3378 48.4439 48.5012 48.6027 48.6186 48.7174 48.7539 48.8251 48.8932 49.0037 49.1078 49.2102 49.3844 49.4315 49.5972 51.0656 51.3386 51.8506 53.5613 53.7515 54.0237 54.4230 55.4175 68.1984 68.5303 68.7422 68.8132 69.2860 69.8438 70.3184 74.1740 74.6323 74.8306 74.9857 75.1577 75.7624 76.1474 687.2289 688.4317 692.0846 693.7145 695.3610 695.5294 696.4062 -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 -0.912963 0.463794 0.459251 0.457246 -0.914508 0.460464 -0.900305 0.471829 0.461328 0.468423 -0.921198 0.458788 -0.916163 0.456345 0.455463 -0.947934 0.448530 0.452791 -0.917704 0.459846 0.456676 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 8.9130 0.5362 0.5407 0.5428 8.9145 0.5395 8.9003 0.5282 0.5387 0.5316 8.9212 0.5412 8.9162 0.5437 0.5445 8.9479 0.5515 0.5472 8.9177 0.5402 0.5433 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 -0.9130 0.4638 0.4593 0.4572 -0.9145 0.4605 -0.9003 0.4718 0.4613 0.4684 -0.9212 0.4588 -0.9162 0.4563 0.4555 -0.9479 0.4485 0.4528 -0.9177 0.4598 0.4567 1.6291 0.8083 0.7731 0.7750 1.6318 0.7719 1.6864 0.8042 0.8149 0.7649 1.6185 0.8191 1.6204 0.7759 0.8198 1.5947 0.8261 0.8170 1.6242 0.8170 0.7755 1.6291 0.8083 0.7731 0.7750 1.6318 0.7719 1.6864 0.8042 0.8149 0.7649 1.6185 0.8191 1.6204 0.7759 0.8198 1.5947 0.8261 0.8170 1.6242 0.8170 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6705 0.7749 0.1552 0.1356 0.7761 0.7732 0.1780 0.6489 0.6239 0.7635 0.1232 0.1662 0.6423 0.1673 0.1755 0.7773 0.6640 0.1492 0.6787 0.6932 0.6488 0.7762 0 1 0 2 0 14 1 6 3 10 4 5 4 7 4 8 6 7 6 9 6 17 8 18 10 11 10 19 11 15 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.006721199 -533.956966621264 -0.64180 -0.21733 -0.85912 -0.55354 0.09313 -0.46041 0.15683 0.01548 0.17232 0.98983 2.51595 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:-1.5267,-.252,-2.717;-1.6423,-.2601,-1.7437;-2.0958,-.9605,-3.033;3.0678,.0158,1.4091;-1.4097,1.9363,1.3343;-1.0203,2.5394,.6931;-1.6601,-.3733,.0215;-1.6036,.4878,.508;-.6696,1.7167,1.9483;-2.4204,-.8353,.3874;2.3129,.4244,.9744;1.8035,-.3323,.5925;.9981,-1.3095,-2.7692;1.5904,-.5571,-2.8602;.0975,-.9193,-2.8199;.8519,-1.5989,-.0165;.982,-1.5599,-.987;-.0471,-1.2389,.1037;.6419,1.2059,2.9344;1.2865,.9247,2.2416;.32,.3785,3.3065; 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 373.0836813239 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 3.124e-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 0.011 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:-1.5267,-.252,-2.717;-1.6423,-.2601,-1.7437;-2.0958,-.9605,-3.033;3.0678,.0158,1.4091;-1.4097,1.9363,1.3343;-1.0203,2.5394,.6931;-1.6601,-.3733,.0215;-1.6036,.4878,.508;-.6696,1.7167,1.9483;-2.4204,-.8353,.3874;2.3129,.4244,.9744;1.8035,-.3323,.5925;.9981,-1.3095,-2.7692;1.5904,-.5571,-2.8602;.0975,-.9193,-2.8199;.8519,-1.5989,-.0165;.982,-1.5599,-.987;-.0471,-1.2389,.1037;.6419,1.2059,2.9344;1.2865,.9247,2.2416;.32,.3785,3.3065; 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 1541 GEPOL Volume 822.4670 GEPOL Surface-area 677.3369 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00558013 373.08368132 -907.08926146 -1479.18818090 572.09891945 -0.06371132 -1064.70197449 530.69639436 2.00623555 34.999964937900 34.999964937900 69.999929875800 -35.084039676053 -3.126193785225 -38.210233461278 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 -530.2888 -530.0927 -530.0744 -530.0149 -529.9855 -529.9824 -529.7671 -30.5037 -30.2482 -30.1601 -29.9468 -29.8276 -29.5906 -29.4123 -16.1080 -15.9361 -15.8594 -15.8356 -15.7868 -15.7390 -15.5838 -13.2906 -12.8673 -12.5825 -12.2405 -12.0909 -11.9374 -11.4493 -10.1936 -10.0463 -9.9672 -9.8992 -9.8767 -9.8546 -9.7438 3.1348 4.0906 4.4909 5.1139 5.2632 5.4534 6.6813 8.0624 8.1089 8.6870 9.0757 9.4382 9.8753 10.1881 22.3987 22.6392 22.9992 23.5913 23.9551 24.0384 24.4729 24.9337 25.3008 25.4933 26.2457 26.3817 26.8501 27.1261 27.4327 27.8077 28.3148 28.5538 28.7779 29.6068 30.3528 31.2684 31.5305 31.8091 32.1123 32.4580 32.8716 33.0356 33.3232 33.8678 34.2619 34.8034 37.0228 37.9372 39.4120 47.0687 47.6405 48.1213 48.2312 48.2905 48.3362 48.4471 48.5000 48.5986 48.6220 48.7119 48.7565 48.8250 48.9057 49.0124 49.1074 49.2125 49.3813 49.4366 49.6075 51.0854 51.3427 51.8427 53.5510 53.7362 54.0233 54.4189 55.4323 68.2225 68.5971 68.7860 68.8397 69.3209 69.8606 70.3522 74.1856 74.6454 74.8919 75.0660 75.2015 75.7579 76.2040 687.2481 688.4480 692.1098 693.7522 695.4248 695.5727 696.4361 -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 -0.912956 0.463848 0.459239 0.457300 -0.915075 0.460363 -0.900458 0.472007 0.461801 0.468414 -0.921239 0.459110 -0.916188 0.456309 0.455492 -0.948251 0.448449 0.452955 -0.917896 0.459971 0.456806 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 8.9130 0.5362 0.5408 0.5427 8.9151 0.5396 8.9005 0.5280 0.5382 0.5316 8.9212 0.5409 8.9162 0.5437 0.5445 8.9483 0.5516 0.5470 8.9179 0.5400 0.5432 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 -0.9130 0.4638 0.4592 0.4573 -0.9151 0.4604 -0.9005 0.4720 0.4618 0.4684 -0.9212 0.4591 -0.9162 0.4563 0.4555 -0.9483 0.4484 0.4530 -0.9179 0.4600 0.4568 1.6292 0.8082 0.7731 0.7750 1.6312 0.7720 1.6863 0.8041 0.8144 0.7649 1.6186 0.8187 1.6204 0.7759 0.8198 1.5944 0.8262 0.8170 1.6238 0.8169 0.7754 1.6292 0.8082 0.7731 0.7750 1.6312 0.7720 1.6863 0.8041 0.8144 0.7649 1.6186 0.8187 1.6204 0.7759 0.8198 1.5944 0.8262 0.8170 1.6238 0.8169 0.7754 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6704 0.7749 0.1553 0.1356 0.7760 0.7733 0.1786 0.6476 0.6231 0.7635 0.1238 0.1670 0.6416 0.1683 0.1758 0.7774 0.6639 0.1493 0.6786 0.6924 0.6477 0.7762 0 1 0 2 0 14 1 6 3 10 4 5 4 7 4 8 6 7 6 9 6 17 8 18 10 11 10 19 11 15 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.006725518 -533.957012596735 -0.63938 -0.21647 -0.85585 -0.55492 0.09310 -0.46182 0.18549 0.01750 0.20300 0.99346 2.52518 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:-1.5242,-.2503,-2.7147;-1.6396,-.2594,-1.7413;-2.0939,-.9586,-3.0304;3.0673,.0043,1.4155;-1.4147,1.9325,1.3352;-1.0318,2.5408,.6949;-1.6582,-.3744,.0231;-1.6048,.4889,.5065;-.6706,1.7132,1.9456;-2.4183,-.8372,.3886;2.3167,.417,.9769;1.8059,-.3368,.5906;.9999,-1.3077,-2.7696;1.5911,-.5545,-2.8608;.0988,-.9184,-2.8203;.8498,-1.5961,-.017;.9792,-1.5602,-.9876;-.0492,-1.2351,.103;.6412,1.2106,2.9257;1.2826,.9272,2.2306;.33,.3866,3.3139; 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 373.2656787853 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 3.107e-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 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:-1.5242,-.2503,-2.7147;-1.6396,-.2594,-1.7413;-2.0939,-.9586,-3.0304;3.0673,.0043,1.4155;-1.4147,1.9325,1.3352;-1.0318,2.5408,.6949;-1.6582,-.3744,.0231;-1.6048,.4889,.5065;-.6706,1.7132,1.9456;-2.4183,-.8372,.3886;2.3167,.417,.9769;1.8059,-.3368,.5906;.9999,-1.3077,-2.7696;1.5911,-.5545,-2.8608;.0988,-.9184,-2.8203;.8498,-1.5961,-.017;.9792,-1.5602,-.9876;-.0492,-1.2351,.103;.6412,1.2106,2.9257;1.2826,.9272,2.2306;.33,.3866,3.3139; 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 1539 GEPOL Volume 821.9485 GEPOL Surface-area 676.7442 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00569192 373.26567879 -907.27137071 -1479.56208942 572.29071871 -0.06357071 -1064.70186483 530.69617291 2.00623618 34.999962224119 34.999962224119 69.999924448238 -35.084212726368 -3.126394235645 -38.210606962012 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 -530.2897 -530.0843 -530.0737 -530.0155 -529.9839 -529.9750 -529.7636 -30.5046 -30.2472 -30.1575 -29.9456 -29.8242 -29.5842 -29.4076 -16.1116 -15.9333 -15.8557 -15.8458 -15.7911 -15.7381 -15.5853 -13.2954 -12.8728 -12.5838 -12.2359 -12.0806 -11.9327 -11.4431 -10.1935 -10.0423 -9.9668 -9.8961 -9.8738 -9.8526 -9.7410 3.1421 4.0927 4.4915 5.1137 5.2629 5.4590 6.6876 8.0662 8.1174 8.7036 9.0941 9.4547 9.8958 10.2094 22.3924 22.6389 22.9965 23.5918 23.9574 24.0322 24.4665 24.9264 25.2821 25.4900 26.2407 26.3711 26.8521 27.1220 27.4326 27.8037 28.3181 28.5494 28.7788 29.6244 30.3634 31.2755 31.5447 31.8519 32.1180 32.4796 32.8823 33.0495 33.3209 33.8733 34.2693 34.8123 37.0142 37.9336 39.4106 47.0801 47.6450 48.1247 48.2348 48.2892 48.3399 48.4518 48.5009 48.6041 48.6204 48.7087 48.7576 48.8248 48.9105 49.0145 49.1084 49.2146 49.3828 49.4397 49.6105 51.0991 51.3596 51.8599 53.5406 53.7183 54.0248 54.4152 55.4362 68.2310 68.5925 68.7989 68.8526 69.3594 69.8708 70.4003 74.1921 74.6531 74.9295 75.1244 75.2729 75.8073 76.2650 687.2617 688.4683 692.1304 693.7767 695.4516 695.6150 696.4628 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 -0.912958 0.463882 0.459204 0.457226 -0.915411 0.460237 -0.900700 0.472251 0.462211 0.468467 -0.921341 0.459311 -0.916218 0.456259 0.455510 -0.948630 0.448435 0.453232 -0.918202 0.460272 0.456964 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 8.9130 0.5361 0.5408 0.5428 8.9154 0.5398 8.9007 0.5277 0.5378 0.5315 8.9213 0.5407 8.9162 0.5437 0.5445 8.9486 0.5516 0.5468 8.9182 0.5397 0.5430 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 -0.9130 0.4639 0.4592 0.4572 -0.9154 0.4602 -0.9007 0.4723 0.4622 0.4685 -0.9213 0.4593 -0.9162 0.4563 0.4555 -0.9486 0.4484 0.4532 -0.9182 0.4603 0.4570 1.6293 0.8082 0.7732 0.7751 1.6309 0.7721 1.6863 0.8039 0.8140 0.7649 1.6185 0.8185 1.6204 0.7760 0.8197 1.5941 0.8262 0.8169 1.6235 0.8167 0.7753 1.6293 0.8082 0.7732 0.7751 1.6309 0.7721 1.6863 0.8039 0.8140 0.7649 1.6185 0.8185 1.6204 0.7760 0.8197 1.5941 0.8262 0.8169 1.6235 0.8167 0.7753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6703 0.7750 0.1554 0.1357 0.7761 0.7734 0.1794 0.6464 0.6220 0.7634 0.1247 0.1677 0.6409 0.1689 0.1764 0.7774 0.6638 0.1493 0.6786 0.6914 0.6467 0.7760 0 1 0 2 0 14 1 6 3 10 4 5 4 7 4 8 6 7 6 9 6 17 8 18 10 11 10 19 11 15 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.006729543 -533.957034609813 -0.64427 -0.21625 -0.86052 -0.55123 0.09287 -0.45836 0.19122 0.02041 0.21163 0.99768 2.53591 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:-1.5236,-.2493,-2.7137;-1.6386,-.2581,-1.7402;-2.0927,-.9581,-3.0288;3.0676,.001,1.4166;-1.4174,1.9312,1.3355;-1.0349,2.5389,.6947;-1.6581,-.3747,.0234;-1.6052,.487,.5105;-.6735,1.713,1.9472;-2.417,-.8402,.3881;2.3168,.4117,.9774;1.8053,-.3438,.5949;1.0001,-1.3067,-2.7709;1.5923,-.5541,-2.8614;.0995,-.9159,-2.8206;.8478,-1.5969,-.0185;.9797,-1.5577,-.9886;-.0509,-1.2341,.1009;.6427,1.2154,2.922;1.2876,.9314,2.2299;.3295,.3927,3.3098; 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 373.3181622333 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 3.103e-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:-1.5236,-.2493,-2.7137;-1.6386,-.2581,-1.7402;-2.0927,-.9581,-3.0288;3.0676,.001,1.4166;-1.4174,1.9312,1.3355;-1.0349,2.5389,.6947;-1.6581,-.3747,.0234;-1.6052,.487,.5105;-.6735,1.713,1.9472;-2.417,-.8402,.3881;2.3168,.4117,.9774;1.8053,-.3438,.5949;1.0001,-1.3067,-2.7709;1.5923,-.5541,-2.8614;.0995,-.9159,-2.8206;.8478,-1.5969,-.0185;.9797,-1.5577,-.9886;-.0509,-1.2341,.1009;.6427,1.2154,2.922;1.2876,.9314,2.2299;.3295,.3927,3.3098; 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 1540 GEPOL Volume 821.8615 GEPOL Surface-area 676.6122 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00571467 373.31816223 -907.32387690 -1479.66823192 572.34435502 -0.06354939 -1064.70271073 530.69699606 2.00623467 34.999961882697 34.999961882697 69.999923765393 -35.084365879251 -3.126474715230 -38.210840594481 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 -530.2843 -530.0894 -530.0741 -530.0169 -529.9819 -529.9766 -529.7617 -30.5042 -30.2484 -30.1576 -29.9452 -29.8236 -29.5841 -29.4056 -16.1081 -15.9350 -15.8622 -15.8457 -15.7929 -15.7388 -15.5853 -13.2959 -12.8762 -12.5845 -12.2342 -12.0819 -11.9307 -11.4415 -10.1905 -10.0442 -9.9660 -9.8970 -9.8726 -9.8517 -9.7401 3.1439 4.0940 4.4923 5.1141 5.2656 5.4642 6.6909 8.0702 8.1216 8.7042 9.0949 9.4609 9.9009 10.2125 22.3884 22.6363 22.9967 23.5887 23.9484 24.0313 24.4661 24.9215 25.2817 25.4884 26.2443 26.3732 26.8498 27.1194 27.4278 27.7975 28.3162 28.5536 28.7818 29.6233 30.3707 31.2841 31.5513 31.8489 32.1234 32.4828 32.8902 33.0583 33.3258 33.8818 34.2685 34.8082 37.0005 37.9420 39.4178 47.0796 47.6527 48.1247 48.2344 48.2879 48.3420 48.4544 48.5031 48.6046 48.6220 48.7066 48.7583 48.8240 48.9029 49.0174 49.1093 49.2151 49.3831 49.4424 49.6062 51.0985 51.3590 51.8531 53.5364 53.7118 54.0178 54.4112 55.4371 68.2374 68.6034 68.8000 68.8454 69.3699 69.8917 70.4170 74.2004 74.6588 74.9332 75.1534 75.2571 75.8475 76.2836 687.2634 688.4789 692.1338 693.7850 695.4539 695.6175 696.4806 -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 -0.912993 0.463905 0.459198 0.457183 -0.915519 0.460277 -0.900709 0.472357 0.462321 0.468446 -0.921491 0.459390 -0.916244 0.456239 0.455521 -0.948696 0.448414 0.453309 -0.918199 0.460319 0.456973 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 8.9130 0.5361 0.5408 0.5428 8.9155 0.5397 8.9007 0.5276 0.5377 0.5316 8.9215 0.5406 8.9162 0.5438 0.5445 8.9487 0.5516 0.5467 8.9182 0.5397 0.5430 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 -0.9130 0.4639 0.4592 0.4572 -0.9155 0.4603 -0.9007 0.4724 0.4623 0.4684 -0.9215 0.4594 -0.9162 0.4562 0.4555 -0.9487 0.4484 0.4533 -0.9182 0.4603 0.4570 1.6292 0.8082 0.7732 0.7751 1.6309 0.7721 1.6864 0.8038 0.8139 0.7649 1.6184 0.8184 1.6204 0.7760 0.8197 1.5941 0.8263 0.8168 1.6236 0.8167 0.7753 1.6292 0.8082 0.7732 0.7751 1.6309 0.7721 1.6864 0.8038 0.8139 0.7649 1.6184 0.8184 1.6204 0.7760 0.8197 1.5941 0.8263 0.8168 1.6236 0.8167 0.7753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6702 0.7750 0.1554 0.1358 0.7761 0.7733 0.1797 0.6460 0.6216 0.7634 0.1250 0.1680 0.6405 0.1691 0.1767 0.7775 0.6637 0.1493 0.6786 0.6910 0.6465 0.7759 0 1 0 2 0 14 1 6 3 10 4 5 4 7 4 8 6 7 6 9 6 17 8 18 10 11 10 19 11 15 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.006730519 -533.957020141810 -0.63910 -0.21636 -0.85546 -0.54930 0.09324 -0.45606 0.20186 0.02128 0.22315 0.99479 2.52855 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:-1.5217,-.2477,-2.7114;-1.637,-.2586,-1.7379;-2.0911,-.9554,-3.0283;3.0652,-.0108,1.4203;-1.4216,1.9278,1.3372;-1.0446,2.538,.6955;-1.6568,-.3769,.0249;-1.6052,.486,.5112;-.6743,1.713,1.9464;-2.4162,-.8424,.3889;2.3189,.406,.9798;1.8038,-.3448,.5916;1.0018,-1.3045,-2.7721;1.5933,-.5512,-2.8616;.1007,-.9147,-2.8215;.8472,-1.5961,-.0198;.9782,-1.5597,-.9902;-.0525,-1.235,.0995;.6452,1.2231,2.9165;1.2928,.9326,2.2288;.3309,.4038,3.3105; 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 373.3826787188 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 3.097e-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 0.011 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:-1.5217,-.2477,-2.7114;-1.637,-.2586,-1.7379;-2.0911,-.9554,-3.0283;3.0652,-.0108,1.4203;-1.4216,1.9278,1.3372;-1.0446,2.538,.6955;-1.6568,-.3769,.0249;-1.6052,.486,.5112;-.6743,1.713,1.9464;-2.4162,-.8424,.3889;2.3189,.406,.9798;1.8038,-.3448,.5916;1.0018,-1.3045,-2.7721;1.5933,-.5512,-2.8616;.1007,-.9147,-2.8215;.8472,-1.5961,-.0198;.9782,-1.5597,-.9902;-.0525,-1.235,.0995;.6452,1.2231,2.9165;1.2928,.9326,2.2288;.3309,.4038,3.3105; 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 1536 GEPOL Volume 821.5715 GEPOL Surface-area 676.2086 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00579764 373.38267872 -907.38847636 -1479.80281838 572.41434202 -0.06347483 -1064.70068499 530.69488735 2.00623882 34.999962586532 34.999962586532 69.999925173065 -35.084193870387 -3.126583174050 -38.210777044437 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 -530.2900 -530.0851 -530.0727 -530.0124 -529.9833 -529.9713 -529.7631 -30.5043 -30.2468 -30.1561 -29.9438 -29.8219 -29.5798 -29.4026 -16.1079 -15.9352 -15.8652 -15.8409 -15.7915 -15.7384 -15.5866 -13.2996 -12.8800 -12.5857 -12.2328 -12.0785 -11.9275 -11.4370 -10.1909 -10.0417 -9.9657 -9.8956 -9.8682 -9.8512 -9.7388 3.1475 4.0962 4.4927 5.1140 5.2658 5.4703 6.6934 8.0730 8.1253 8.7070 9.1024 9.4684 9.9071 10.2203 22.3855 22.6349 22.9955 23.5833 23.9346 24.0283 24.4641 24.9143 25.2774 25.4878 26.2451 26.3650 26.8514 27.1175 27.4293 27.7929 28.3163 28.5481 28.7821 29.6363 30.3723 31.2846 31.5575 31.8492 32.1306 32.4947 32.8887 33.0616 33.3299 33.8877 34.2747 34.8163 37.0148 37.9406 39.4096 47.0897 47.6588 48.1260 48.2346 48.2879 48.3450 48.4554 48.5032 48.6084 48.6214 48.7072 48.7585 48.8252 48.9009 49.0184 49.1111 49.2158 49.3864 49.4436 49.6143 51.0987 51.3540 51.8490 53.5272 53.7094 54.0140 54.4074 55.4306 68.2461 68.6155 68.8006 68.8476 69.3800 69.8942 70.4332 74.1983 74.6622 74.9265 75.1834 75.2633 75.9074 76.3190 687.2662 688.4894 692.1411 693.7917 695.4678 695.6385 696.4943 -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 -0.913055 0.463968 0.459164 0.457190 -0.915662 0.460284 -0.900932 0.472522 0.462479 0.468494 -0.921715 0.459507 -0.916308 0.456230 0.455547 -0.948958 0.448428 0.453603 -0.918287 0.460503 0.456999 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 8.9131 0.5360 0.5408 0.5428 8.9157 0.5397 8.9009 0.5275 0.5375 0.5315 8.9217 0.5405 8.9163 0.5438 0.5445 8.9490 0.5516 0.5464 8.9183 0.5395 0.5430 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 -0.9131 0.4640 0.4592 0.4572 -0.9157 0.4603 -0.9009 0.4725 0.4625 0.4685 -0.9217 0.4595 -0.9163 0.4562 0.4555 -0.9490 0.4484 0.4536 -0.9183 0.4605 0.4570 1.6292 0.8081 0.7732 0.7751 1.6309 0.7721 1.6863 0.8036 0.8138 0.7648 1.6182 0.8183 1.6203 0.7760 0.8197 1.5940 0.8262 0.8166 1.6237 0.8165 0.7752 1.6292 0.8081 0.7732 0.7751 1.6309 0.7721 1.6863 0.8036 0.8138 0.7648 1.6182 0.8183 1.6203 0.7760 0.8197 1.5940 0.8262 0.8166 1.6237 0.8165 0.7752 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6700 0.7750 0.1555 0.1359 0.7761 0.7733 0.1804 0.6453 0.6207 0.7633 0.1256 0.1686 0.6398 0.1695 0.1773 0.7775 0.6636 0.1493 0.6785 0.6902 0.6460 0.7758 0 1 0 2 0 14 1 6 3 10 4 5 4 7 4 8 6 7 6 9 6 17 8 18 10 11 10 19 11 15 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.006731081 -533.957053755510 -0.65087 -0.21692 -0.86779 -0.55169 0.09310 -0.45860 0.20227 0.02197 0.22424 1.00680 2.55908 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:-1.5203,-.2455,-2.7099;-1.635,-.2568,-1.7363;-2.0895,-.9535,-3.0268;3.0634,-.0198,1.426;-1.426,1.9237,1.3395;-1.0572,2.5374,.6961;-1.656,-.3784,.0258;-1.6064,.4844,.5131;-.6728,1.7139,1.9436;-2.4145,-.846,.3891;2.3197,.3975,.9811;1.8029,-.3537,.5952;1.0027,-1.3022,-2.7738;1.5952,-.5496,-2.8624;.1021,-.9112,-2.8219;.8448,-1.5983,-.022;.9785,-1.5581,-.9919;-.0537,-1.2338,.097;.6482,1.2315,2.9111;1.2923,.9368,2.2218;.3385,.4143,3.3141; 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 373.4325991441 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 3.086e-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 0.008 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.5203,-.2455,-2.7099;-1.635,-.2568,-1.7363;-2.0895,-.9535,-3.0268;3.0634,-.0198,1.426;-1.426,1.9237,1.3395;-1.0572,2.5374,.6961;-1.656,-.3784,.0258;-1.6064,.4844,.5131;-.6728,1.7139,1.9436;-2.4145,-.846,.3891;2.3197,.3975,.9811;1.8029,-.3537,.5952;1.0027,-1.3022,-2.7738;1.5952,-.5496,-2.8624;.1021,-.9112,-2.8219;.8448,-1.5983,-.022;.9785,-1.5581,-.9919;-.0537,-1.2338,.097;.6482,1.2315,2.9111;1.2923,.9368,2.2218;.3385,.4143,3.3141; 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 1536 GEPOL Volume 821.4312 GEPOL Surface-area 676.1181 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00586354 373.43259914 -907.43846269 -1479.90551095 572.46704826 -0.06349180 -1064.69897623 530.69311268 2.00624231 34.999961533466 34.999961533466 69.999923066931 -35.084036143942 -3.126674421722 -38.210710565664 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 -530.2892 -530.0853 -530.0725 -530.0138 -529.9823 -529.9701 -529.7620 -30.5049 -30.2458 -30.1551 -29.9430 -29.8202 -29.5761 -29.3997 -16.1083 -15.9344 -15.8619 -15.8412 -15.7910 -15.7378 -15.5878 -13.3023 -12.8838 -12.5852 -12.2309 -12.0770 -11.9261 -11.4353 -10.1902 -10.0408 -9.9651 -9.8941 -9.8678 -9.8501 -9.7376 3.1509 4.0960 4.4916 5.1120 5.2651 5.4730 6.6961 8.0741 8.1264 8.7157 9.1123 9.4777 9.9189 10.2334 22.3849 22.6327 22.9932 23.5869 23.9319 24.0240 24.4624 24.9098 25.2703 25.4841 26.2427 26.3647 26.8522 27.1163 27.4290 27.7891 28.3208 28.5514 28.7839 29.6407 30.3747 31.2958 31.5651 31.8649 32.1384 32.5037 32.8966 33.0681 33.3321 33.8938 34.2757 34.8094 36.9940 37.9421 39.4187 47.0940 47.6621 48.1277 48.2348 48.2867 48.3470 48.4576 48.5034 48.6120 48.6212 48.7075 48.7593 48.8257 48.9021 49.0192 49.1104 49.2169 49.3874 49.4463 49.6117 51.1053 51.3631 51.8566 53.5166 53.7005 54.0102 54.4045 55.4385 68.2470 68.6008 68.8160 68.8671 69.3926 69.9070 70.4587 74.2104 74.6673 74.9499 75.2011 75.3008 75.9182 76.3530 687.2734 688.5052 692.1521 693.8082 695.4826 695.6625 696.5132 -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 -0.913112 0.464027 0.459160 0.457175 -0.915810 0.460277 -0.901074 0.472684 0.462674 0.468505 -0.921910 0.459641 -0.916331 0.456213 0.455557 -0.949155 0.448387 0.453785 -0.918370 0.460649 0.457028 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 8.9131 0.5360 0.5408 0.5428 8.9158 0.5397 8.9011 0.5273 0.5373 0.5315 8.9219 0.5404 8.9163 0.5438 0.5444 8.9492 0.5516 0.5462 8.9184 0.5394 0.5430 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 -0.9131 0.4640 0.4592 0.4572 -0.9158 0.4603 -0.9011 0.4727 0.4627 0.4685 -0.9219 0.4596 -0.9163 0.4562 0.4556 -0.9492 0.4484 0.4538 -0.9184 0.4606 0.4570 1.6291 0.8081 0.7732 0.7751 1.6308 0.7721 1.6863 0.8034 0.8136 0.7648 1.6180 0.8181 1.6202 0.7760 0.8197 1.5938 0.8263 0.8166 1.6237 0.8164 0.7752 1.6291 0.8081 0.7732 0.7751 1.6308 0.7721 1.6863 0.8034 0.8136 0.7648 1.6180 0.8181 1.6202 0.7760 0.8197 1.5938 0.8263 0.8166 1.6237 0.8164 0.7752 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6699 0.7750 0.1555 0.1360 0.7760 0.7733 0.1809 0.6446 0.6200 0.7633 0.1262 0.1690 0.6392 0.1698 0.1777 0.7775 0.6636 0.1494 0.6785 0.6895 0.6455 0.7758 0 1 0 2 0 14 1 6 3 10 4 5 4 7 4 8 6 7 6 9 6 17 8 18 10 11 10 19 11 15 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.006731583 -533.957067936938 -0.65138 -0.21761 -0.86899 -0.54283 0.09363 -0.44920 0.21064 0.02354 0.23418 1.00586 2.55670 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:-1.5203,-.2455,-2.7099;-1.635,-.2568,-1.7363;-2.0895,-.9535,-3.0268;3.0634,-.0198,1.426;-1.426,1.9237,1.3395;-1.0572,2.5374,.6961;-1.656,-.3784,.0258;-1.6064,.4844,.5131;-.6728,1.7139,1.9436;-2.4145,-.846,.3891;2.3197,.3975,.9811;1.8029,-.3537,.5952;1.0027,-1.3022,-2.7738;1.5952,-.5496,-2.8624;.1021,-.9112,-2.8219;.8448,-1.5983,-.022;.9785,-1.5581,-.9919;-.0537,-1.2338,.097;.6482,1.2315,2.9111;1.2923,.9368,2.2218;.3385,.4143,3.3141; 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 373.4325991441 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 3.086e-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:-1.5203,-.2455,-2.7099;-1.635,-.2568,-1.7363;-2.0895,-.9535,-3.0268;3.0634,-.0198,1.426;-1.426,1.9237,1.3395;-1.0572,2.5374,.6961;-1.656,-.3784,.0258;-1.6064,.4844,.5131;-.6728,1.7139,1.9436;-2.4145,-.846,.3891;2.3197,.3975,.9811;1.8029,-.3537,.5952;1.0027,-1.3022,-2.7738;1.5952,-.5496,-2.8624;.1021,-.9112,-2.8219;.8448,-1.5983,-.022;.9785,-1.5581,-.9919;-.0537,-1.2338,.097;.6482,1.2315,2.9111;1.2923,.9368,2.2218;.3385,.4143,3.3141; 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 1536 GEPOL Volume 821.4312 GEPOL Surface-area 676.1181 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00587710 373.43259914 -907.43847625 -1479.90638001 572.46790376 -0.06349303 -1064.69991921 530.69404211 2.00624057 34.999961534212 34.999961534212 69.999923068425 -35.084062393385 -3.126675616313 -38.210738009698 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 -530.2902 -530.0880 -530.0726 -530.0169 -529.9830 -529.9710 -529.7627 -30.5056 -30.2465 -30.1556 -29.9435 -29.8206 -29.5771 -29.4001 -16.1088 -15.9347 -15.8628 -15.8418 -15.7915 -15.7381 -15.5881 -13.3027 -12.8847 -12.5854 -12.2314 -12.0778 -11.9263 -11.4355 -10.1905 -10.0417 -9.9653 -9.8951 -9.8682 -9.8503 -9.7378 3.1506 4.0957 4.4915 5.1118 5.2650 5.4727 6.6960 8.0740 8.1260 8.7154 9.1117 9.4774 9.9184 10.2327 22.3846 22.6324 22.9930 23.5867 23.9314 24.0237 24.4624 24.9094 25.2697 25.4838 26.2418 26.3646 26.8520 27.1159 27.4287 27.7886 28.3205 28.5512 28.7836 29.6405 30.3743 31.2955 31.5649 31.8640 32.1380 32.5029 32.8963 33.0678 33.3315 33.8933 34.2754 34.8090 36.9936 37.9417 39.4184 47.0936 47.6615 48.1273 48.2342 48.2864 48.3466 48.4572 48.5029 48.6116 48.6208 48.7069 48.7592 48.8251 48.9017 49.0188 49.1099 49.2168 49.3868 49.4458 49.6115 51.1048 51.3629 51.8562 53.5164 53.6998 54.0098 54.4043 55.4383 68.2468 68.6002 68.8158 68.8665 69.3922 69.9068 70.4586 74.2103 74.6672 74.9494 75.2003 75.3002 75.9179 76.3523 687.2727 688.5033 692.1513 693.8075 695.4813 695.6608 696.5124 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 -0.913113 0.464031 0.459160 0.457173 -0.915845 0.460306 -0.901092 0.472694 0.462677 0.468516 -0.921937 0.459666 -0.916342 0.456219 0.455561 -0.949180 0.448391 0.453804 -0.918418 0.460677 0.457052 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 8.9131 0.5360 0.5408 0.5428 8.9158 0.5397 8.9011 0.5273 0.5373 0.5315 8.9219 0.5403 8.9163 0.5438 0.5444 8.9492 0.5516 0.5462 8.9184 0.5393 0.5429 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 -0.9131 0.4640 0.4592 0.4572 -0.9158 0.4603 -0.9011 0.4727 0.4627 0.4685 -0.9219 0.4597 -0.9163 0.4562 0.4556 -0.9492 0.4484 0.4538 -0.9184 0.4607 0.4571 1.6291 0.8081 0.7732 0.7751 1.6308 0.7721 1.6863 0.8034 0.8136 0.7648 1.6180 0.8181 1.6202 0.7760 0.8197 1.5938 0.8263 0.8166 1.6237 0.8163 0.7752 1.6291 0.8081 0.7732 0.7751 1.6308 0.7721 1.6863 0.8034 0.8136 0.7648 1.6180 0.8181 1.6202 0.7760 0.8197 1.5938 0.8263 0.8166 1.6237 0.8163 0.7752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6698 0.7750 0.1555 0.1360 0.7760 0.7733 0.1810 0.6446 0.6200 0.7633 0.1262 0.1691 0.6391 0.1699 0.1777 0.7775 0.6636 0.1494 0.6785 0.6895 0.6455 0.7758 0 1 0 2 0 14 1 6 3 10 4 5 4 7 4 8 6 7 6 9 6 17 8 18 10 11 10 19 11 15 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.006731583 -533.957081497275 -0.65138 -0.21764 -0.86902 -0.54283 0.09362 -0.44921 0.21064 0.02339 0.23404 1.00586 2.55668