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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4612,-.4738,1.8824;-1.7811,-.2682,.9783;-1.0485,.362,2.1667;1.9098,-.1817,1.4328;-1.4339,-2.3817,-3.4511;.9236,-1.714,-.5342;1.5341,1.0771,-1.3564;1.2872,.1302,-1.4992;-2.1212,.2679,-.7041;-1.4974,-.2978,-1.1689;2.1834,1.2891,-2.0337;-1.6576,1.134,-.6542;-1.2995,-2.7188,-2.5595;-2.0609,-2.3932,-2.0692;2.2485,.7276,1.3504;2.1324,.9235,.4015;.9955,-1.5422,-1.4936;.1693,-1.8917,-1.8788;-.6498,2.5641,-.4821;.137,2.1454,-.8799;-.4815,2.5022,.4749;-.0269,1.9253,2.209;.8518,1.5433,1.9737;.1238,2.4902,2.9728;.8362,-1.7269,1.262;.9315,-2.5354,1.7742;-.0354,-1.3364,1.5201; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.9658870938 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 3.303e-02 Time for diagonalization 0.013 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 0.025 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4612,-.4738,1.8824;-1.7811,-.2682,.9783;-1.0485,.362,2.1667;1.9098,-.1817,1.4328;-1.4339,-2.3817,-3.4511;.9236,-1.714,-.5342;1.5341,1.0771,-1.3564;1.2872,.1302,-1.4992;-2.1212,.2679,-.7041;-1.4974,-.2978,-1.1689;2.1834,1.2891,-2.0337;-1.6576,1.134,-.6542;-1.2995,-2.7188,-2.5595;-2.0609,-2.3932,-2.0692;2.2485,.7276,1.3504;2.1324,.9235,.4015;.9955,-1.5422,-1.4936;.1693,-1.8917,-1.8788;-.6498,2.5641,-.4821;.137,2.1454,-.8799;-.4815,2.5022,.4749;-.0269,1.9253,2.209;.8518,1.5433,1.9737;.1238,2.4902,2.9728;.8362,-1.7269,1.262;.9315,-2.5354,1.7742;-.0354,-1.3364,1.5201; 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 1953 GEPOL Volume 1053.1071 GEPOL Surface-area 843.0914 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -686.59049667 606.96588709 -1293.55638376 -2155.84022949 862.28384572 -0.07586191 -1368.85730428 682.26680761 2.00633724 45.000007000779 45.000007000779 90.000014001559 -45.097777515586 -4.020866748788 -49.118644264375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5071 -530.2369 -530.2294 -530.2155 -529.9903 -529.9299 -529.8558 -529.8479 -529.8213 -30.5356 -30.4489 -30.2041 -30.1716 -30.1026 -29.7340 -29.6856 -29.5956 -29.3730 -16.2061 -16.1495 -16.1235 -16.0761 -15.8010 -15.6922 -15.6325 -15.6272 -15.5462 -13.5211 -12.9069 -12.7727 -12.5439 -12.3596 -12.2391 -11.8831 -11.7807 -11.2708 -10.2951 -10.1430 -10.1074 -10.0936 -9.9090 -9.8837 -9.8465 -9.8219 -9.7410 2.5812 3.6171 4.4183 4.4347 5.2085 6.2847 6.3717 6.4348 6.5927 7.6634 8.4962 8.6078 8.8395 9.0535 9.4255 9.6357 9.8283 9.9730 22.1351 22.6435 22.7269 23.2812 23.5672 23.6793 24.2620 24.2823 24.6886 25.0171 25.2469 25.5045 26.0109 26.1442 26.2911 26.7388 27.1441 27.3788 27.8482 28.1186 28.4442 28.7428 29.0318 29.3644 29.7674 30.1524 30.2416 30.7983 31.2473 31.5372 31.7961 31.9787 32.5190 33.1779 33.3003 33.7510 34.3532 34.5570 34.8366 37.0336 37.6928 37.9322 38.7364 39.2819 40.4156 45.3607 47.6135 47.9854 48.1018 48.2233 48.3072 48.3548 48.4582 48.5257 48.5656 48.5965 48.6316 48.6834 48.7266 48.8176 48.8843 48.9223 48.9929 49.0351 49.1026 49.2082 49.3192 49.4228 49.7525 50.0685 50.7609 51.5492 52.3641 53.3708 53.4449 53.7588 54.4762 54.7831 55.3226 55.5846 55.8219 65.2045 68.0184 68.4070 69.2854 69.4409 69.7059 70.0921 70.1953 71.1335 72.7197 74.0191 74.2172 74.5100 74.7213 74.7930 74.9452 75.4365 75.6157 685.7999 688.5490 691.4482 691.9814 692.5410 694.9337 695.3013 696.3404 696.7020 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.941762 0.449512 0.450845 0.452174 0.470617 0.455990 -0.902315 0.469922 -0.920503 0.444404 0.467387 0.452158 -0.870146 0.471886 -0.934184 0.452029 -0.950534 0.459547 -0.939097 0.454775 0.449607 -0.901753 0.462580 0.467070 -0.902490 0.467730 0.464552 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9418 0.5505 0.5492 0.5478 0.5294 0.5440 8.9023 0.5301 8.9205 0.5556 0.5326 0.5478 8.8701 0.5281 8.9342 0.5480 8.9505 0.5405 8.9391 0.5452 0.5504 8.9018 0.5374 0.5329 8.9025 0.5323 0.5354 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9418 0.4495 0.4508 0.4522 0.4706 0.4560 -0.9023 0.4699 -0.9205 0.4444 0.4674 0.4522 -0.8701 0.4719 -0.9342 0.4520 -0.9505 0.4595 -0.9391 0.4548 0.4496 -0.9018 0.4626 0.4671 -0.9025 0.4677 0.4646 1.6028 0.8248 0.8183 0.8159 0.7628 0.8147 1.6798 0.8054 1.6128 0.8022 0.7665 0.8263 1.6804 0.7636 1.6104 0.8180 1.5945 0.8135 1.6055 0.8153 0.8198 1.6749 0.8118 0.7675 1.6766 0.7666 0.8116 1.6028 0.8248 0.8183 0.8159 0.7628 0.8147 1.6798 0.8054 1.6128 0.8022 0.7665 0.8263 1.6804 0.7636 1.6104 0.8180 1.5945 0.8135 1.6055 0.8153 0.8198 1.6749 0.8118 0.7675 1.6766 0.7666 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6768 0.6993 0.1795 0.1504 0.1189 0.7017 0.1147 0.7645 0.6813 0.1320 0.6316 0.7644 0.1239 0.1210 0.1691 0.7615 0.6610 0.1656 0.7599 0.1289 0.6946 0.1697 0.6819 0.6927 0.7024 0.1171 0.6381 0.7649 0.7642 0.6282 0 1 0 2 0 26 1 8 2 21 3 14 3 24 4 12 5 16 5 24 6 7 6 10 6 15 6 19 7 16 8 9 8 11 11 18 12 13 12 17 14 15 14 22 16 17 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010687088 -686.521868529749 0.45109 -0.00643 0.44467 -0.56690 -0.29679 -0.86369 -0.57480 -0.23471 -0.80952 1.26452 3.21415 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4611,-.4726,1.8839;-1.7818,-.2686,.9797;-1.0482,.3638,2.1663;1.9092,-.1812,1.4339;-1.431,-2.3656,-3.4498;.92,-1.7147,-.5336;1.535,1.0759,-1.3562;1.2874,.1287,-1.4976;-2.1216,.2663,-.7029;-1.4965,-.2998,-1.1672;2.1809,1.2877,-2.0368;-1.6596,1.1336,-.6541;-1.2981,-2.7189,-2.5643;-2.0615,-2.4038,-2.0697;2.2485,.7278,1.3502;2.1325,.9224,.4009;.9959,-1.5431,-1.4927;.1706,-1.8915,-1.8811;-.6501,2.5618,-.4824;.1368,2.1429,-.8798;-.48,2.5042,.4748;-.0266,1.926,2.2089;.8521,1.5439,1.9733;.1246,2.4921,2.9718;.8353,-1.7267,1.2618;.9318,-2.5346,1.7748;-.0357,-1.3356,1.5217; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.9584960035 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 3.302e-02 Time for diagonalization 0.010 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 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4611,-.4726,1.8839;-1.7818,-.2686,.9797;-1.0482,.3638,2.1663;1.9092,-.1812,1.4339;-1.431,-2.3656,-3.4498;.92,-1.7147,-.5336;1.535,1.0759,-1.3562;1.2874,.1287,-1.4976;-2.1216,.2663,-.7029;-1.4965,-.2998,-1.1672;2.1809,1.2877,-2.0368;-1.6596,1.1336,-.6541;-1.2981,-2.7189,-2.5643;-2.0615,-2.4038,-2.0697;2.2485,.7278,1.3502;2.1325,.9224,.4009;.9959,-1.5431,-1.4927;.1706,-1.8915,-1.8811;-.6501,2.5618,-.4824;.1368,2.1429,-.8798;-.48,2.5042,.4748;-.0266,1.926,2.2089;.8521,1.5439,1.9733;.1246,2.4921,2.9718;.8353,-1.7267,1.2618;.9318,-2.5346,1.7748;-.0357,-1.3356,1.5217; 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 1957 GEPOL Volume 1053.2090 GEPOL Surface-area 843.3534 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59053054 606.95849600 -1293.54902654 -2155.82589407 862.27686753 -0.07588224 -1368.85339198 682.26286145 2.00634311 45.000003692813 45.000003692813 90.000007385627 -45.097276020874 -4.020855638464 -49.118131659338 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5010 -530.2373 -530.2294 -530.2163 -529.9961 -529.9293 -529.8550 -529.8456 -529.8248 -30.5338 -30.4463 -30.2033 -30.1711 -30.0987 -29.7326 -29.6841 -29.5948 -29.3711 -16.2066 -16.1499 -16.1182 -16.0758 -15.8003 -15.6921 -15.6303 -15.6255 -15.5447 -13.5203 -12.9050 -12.7715 -12.5429 -12.3581 -12.2396 -11.8839 -11.7806 -11.2711 -10.2916 -10.1435 -10.1072 -10.0930 -9.9086 -9.8835 -9.8476 -9.8207 -9.7387 2.5806 3.6168 4.4190 4.4351 5.2105 6.2858 6.3645 6.4342 6.5924 7.6532 8.4965 8.6069 8.8403 9.0513 9.4238 9.6347 9.8261 9.9718 22.1307 22.6413 22.7298 23.2817 23.5624 23.6781 24.2613 24.2831 24.6747 25.0190 25.2450 25.5061 26.0026 26.1479 26.2891 26.7359 27.1428 27.3759 27.8467 28.1271 28.4451 28.7459 29.0328 29.3692 29.7701 30.1533 30.2428 30.7914 31.2471 31.5288 31.7931 31.9819 32.5188 33.1752 33.3003 33.7529 34.3532 34.5607 34.8392 37.0393 37.6913 37.9302 38.7275 39.2838 40.4043 45.3631 47.6097 47.9852 48.1044 48.2243 48.3109 48.3542 48.4582 48.5240 48.5645 48.5971 48.6309 48.6832 48.7239 48.8192 48.8848 48.9213 48.9933 49.0367 49.1014 49.2088 49.3205 49.4167 49.7540 50.0699 50.7686 51.5525 52.3555 53.3704 53.4434 53.7595 54.4720 54.7765 55.3253 55.5799 55.8108 65.2051 68.0032 68.3973 69.2892 69.4347 69.7065 70.0945 70.1934 71.1296 72.7222 74.0154 74.2128 74.5064 74.7166 74.7896 74.9486 75.4215 75.6114 685.8001 688.5451 691.4405 691.9818 692.5404 694.9320 695.3005 696.3383 696.7037 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.941839 0.449487 0.450849 0.452125 0.470607 0.456064 -0.902358 0.469928 -0.920546 0.444319 0.467397 0.452242 -0.870033 0.471804 -0.934184 0.452065 -0.950473 0.459500 -0.939081 0.454752 0.449612 -0.901736 0.462588 0.467079 -0.902469 0.467728 0.464574 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9418 0.5505 0.5492 0.5479 0.5294 0.5439 8.9024 0.5301 8.9205 0.5557 0.5326 0.5478 8.8700 0.5282 8.9342 0.5479 8.9505 0.5405 8.9391 0.5452 0.5504 8.9017 0.5374 0.5329 8.9025 0.5323 0.5354 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9418 0.4495 0.4508 0.4521 0.4706 0.4561 -0.9024 0.4699 -0.9205 0.4443 0.4674 0.4522 -0.8700 0.4718 -0.9342 0.4521 -0.9505 0.4595 -0.9391 0.4548 0.4496 -0.9017 0.4626 0.4671 -0.9025 0.4677 0.4646 1.6027 0.8249 0.8184 0.8160 0.7628 0.8147 1.6798 0.8054 1.6129 0.8023 0.7665 0.8262 1.6806 0.7637 1.6104 0.8180 1.5946 0.8135 1.6055 0.8153 0.8197 1.6750 0.8118 0.7675 1.6767 0.7666 0.8116 1.6027 0.8249 0.8184 0.8160 0.7628 0.8147 1.6798 0.8054 1.6129 0.8023 0.7665 0.8262 1.6806 0.7637 1.6104 0.8180 1.5946 0.8135 1.6055 0.8153 0.8197 1.6750 0.8118 0.7675 1.6767 0.7666 0.8116 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6768 0.6992 0.1796 0.1504 0.1190 0.7018 0.1147 0.7645 0.6811 0.1321 0.6314 0.7644 0.1240 0.1211 0.1693 0.7616 0.6609 0.1655 0.7601 0.1289 0.6945 0.1697 0.6820 0.6926 0.7025 0.1170 0.6380 0.7649 0.7642 0.6281 0 1 0 2 0 26 1 8 2 21 3 14 3 24 4 12 5 16 5 24 6 7 6 10 6 15 6 19 7 16 8 9 8 11 11 18 12 13 12 17 14 15 14 22 16 17 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010687309 -686.521891463043 0.44719 -0.00577 0.44141 -0.55696 -0.29632 -0.85328 -0.57038 -0.23510 -0.80548 1.25368 3.18661 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4609,-.4718,1.885;-1.7817,-.2676,.9809;-1.0476,.3644,2.1675;1.9095,-.1814,1.433;-1.4304,-2.3655,-3.4516;.9227,-1.7153,-.5332;1.5346,1.0752,-1.3564;1.2876,.1278,-1.4982;-2.122,.2654,-.7022;-1.4985,-.3023,-1.1666;2.1805,1.2875,-2.0368;-1.658,1.1318,-.6537;-1.2976,-2.7168,-2.5654;-2.0604,-2.3997,-2.0715;2.2483,.7279,1.35;2.1324,.9231,.4008;.9959,-1.5432,-1.4925;.1698,-1.8916,-1.8788;-.6502,2.5612,-.4828;.1366,2.1417,-.8798;-.4817,2.5018,.4745;-.0262,1.9265,2.209;.8524,1.5443,1.9733;.1251,2.4927,2.9717;.8348,-1.7262,1.262;.931,-2.5341,1.775;-.0367,-1.3356,1.5208; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.9953613741 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 3.301e-02 Time for diagonalization 0.009 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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4609,-.4718,1.885;-1.7817,-.2676,.9809;-1.0476,.3644,2.1675;1.9095,-.1814,1.433;-1.4304,-2.3655,-3.4516;.9227,-1.7153,-.5332;1.5346,1.0752,-1.3564;1.2876,.1278,-1.4982;-2.122,.2654,-.7022;-1.4985,-.3023,-1.1666;2.1805,1.2875,-2.0368;-1.658,1.1318,-.6537;-1.2976,-2.7168,-2.5654;-2.0604,-2.3997,-2.0715;2.2483,.7279,1.35;2.1324,.9231,.4008;.9959,-1.5432,-1.4925;.1698,-1.8916,-1.8788;-.6502,2.5612,-.4828;.1366,2.1417,-.8798;-.4817,2.5018,.4745;-.0262,1.9265,2.209;.8524,1.5443,1.9733;.1251,2.4927,2.9717;.8348,-1.7262,1.262;.931,-2.5341,1.775;-.0367,-1.3356,1.5208; 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 1956 GEPOL Volume 1053.1442 GEPOL Surface-area 843.1058 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59056616 606.99536137 -1293.58592754 -2155.89753503 862.31160749 -0.07591139 -1368.85538179 682.26481563 2.00634028 45.000004912332 45.000004912332 90.000009824664 -45.097412513225 -4.020885506269 -49.118298019494 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5079 -530.2364 -530.2298 -530.2166 -529.9987 -529.9303 -529.8541 -529.8462 -529.8240 -30.5360 -30.4493 -30.2033 -30.1715 -30.0999 -29.7332 -29.6840 -29.5950 -29.3713 -16.2062 -16.1498 -16.1225 -16.0762 -15.8016 -15.6921 -15.6319 -15.6265 -15.5450 -13.5218 -12.9064 -12.7715 -12.5439 -12.3579 -12.2409 -11.8838 -11.7808 -11.2703 -10.2950 -10.1430 -10.1076 -10.0931 -9.9091 -9.8835 -9.8474 -9.8208 -9.7402 2.5804 3.6158 4.4187 4.4357 5.2105 6.2853 6.3684 6.4342 6.5941 7.6572 8.4970 8.6078 8.8423 9.0533 9.4242 9.6361 9.8327 9.9749 22.1339 22.6404 22.7276 23.2813 23.5644 23.6779 24.2632 24.2818 24.6774 25.0163 25.2428 25.5049 26.0051 26.1459 26.2887 26.7368 27.1416 27.3747 27.8470 28.1283 28.4443 28.7440 29.0324 29.3676 29.7687 30.1547 30.2413 30.8004 31.2490 31.5311 31.7948 31.9823 32.5177 33.1763 33.3016 33.7535 34.3550 34.5597 34.8373 37.0393 37.6942 37.9347 38.7353 39.2838 40.4088 45.3635 47.6092 47.9841 48.1037 48.2245 48.3099 48.3536 48.4588 48.5237 48.5649 48.5964 48.6315 48.6827 48.7254 48.8176 48.8842 48.9219 48.9934 49.0359 49.1023 49.2088 49.3207 49.4232 49.7547 50.0691 50.7637 51.5538 52.3571 53.3701 53.4422 53.7585 54.4758 54.7788 55.3260 55.5834 55.8145 65.2059 68.0137 68.3996 69.2902 69.4397 69.7116 70.0975 70.1966 71.1336 72.7199 74.0184 74.2181 74.5114 74.7205 74.7923 74.9414 75.4319 75.6252 685.8001 688.5478 691.4458 691.9848 692.5422 694.9338 695.3058 696.3419 696.7086 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.941845 0.449507 0.450854 0.452138 0.470604 0.456049 -0.902398 0.469934 -0.920603 0.444311 0.467381 0.452266 -0.870041 0.471880 -0.934192 0.452077 -0.950495 0.459558 -0.939106 0.454761 0.449608 -0.901746 0.462599 0.467088 -0.902477 0.467731 0.464558 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9418 0.5505 0.5491 0.5479 0.5294 0.5440 8.9024 0.5301 8.9206 0.5557 0.5326 0.5477 8.8700 0.5281 8.9342 0.5479 8.9505 0.5404 8.9391 0.5452 0.5504 8.9017 0.5374 0.5329 8.9025 0.5323 0.5354 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9418 0.4495 0.4509 0.4521 0.4706 0.4560 -0.9024 0.4699 -0.9206 0.4443 0.4674 0.4523 -0.8700 0.4719 -0.9342 0.4521 -0.9505 0.4596 -0.9391 0.4548 0.4496 -0.9017 0.4626 0.4671 -0.9025 0.4677 0.4646 1.6028 0.8249 0.8184 0.8159 0.7628 0.8147 1.6797 0.8054 1.6127 0.8023 0.7666 0.8262 1.6806 0.7636 1.6104 0.8180 1.5946 0.8135 1.6055 0.8154 0.8198 1.6750 0.8118 0.7675 1.6766 0.7666 0.8116 1.6028 0.8249 0.8184 0.8159 0.7628 0.8147 1.6797 0.8054 1.6127 0.8023 0.7666 0.8262 1.6806 0.7636 1.6104 0.8180 1.5946 0.8135 1.6055 0.8154 0.8198 1.6750 0.8118 0.7675 1.6766 0.7666 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6768 0.6992 0.1796 0.1504 0.1190 0.7018 0.1147 0.7645 0.6811 0.1321 0.6313 0.7644 0.1240 0.1211 0.1694 0.7616 0.6608 0.1656 0.7600 0.1289 0.6945 0.1698 0.6819 0.6926 0.7024 0.1170 0.6380 0.7649 0.7642 0.6281 0 1 0 2 0 26 1 8 2 21 3 14 3 24 4 12 5 16 5 24 6 7 6 10 6 15 6 19 7 16 8 9 8 11 11 18 12 13 12 17 14 15 14 22 16 17 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010688769 -686.521912278530 0.44879 -0.00589 0.44290 -0.56121 -0.29666 -0.85787 -0.57106 -0.23531 -0.80637 1.25791 3.19736 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4608,-.4701,1.8874;-1.7814,-.267,.983;-1.0474,.3664,2.169;1.9092,-.1811,1.4324;-1.4297,-2.3579,-3.4541;.9216,-1.7154,-.5318;1.5339,1.0736,-1.3569;1.2875,.126,-1.4984;-2.1225,.2624,-.701;-1.4995,-.3054,-1.1652;2.1792,1.2861,-2.0379;-1.6583,1.1286,-.652;-1.2957,-2.7131,-2.5697;-2.0581,-2.3987,-2.0735;2.2483,.728,1.3494;2.1325,.9232,.4002;.9968,-1.5441,-1.4912;.1712,-1.8922,-1.8788;-.6513,2.5583,-.4836;.1357,2.1393,-.8808;-.4823,2.4998,.4736;-.0253,1.9278,2.2087;.8531,1.5452,1.973;.1263,2.4941,2.9713;.8333,-1.7257,1.2625;.93,-2.5336,1.7754;-.0373,-1.3343,1.5229; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.0592318872 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 3.298e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4608,-.4701,1.8874;-1.7814,-.267,.983;-1.0474,.3664,2.169;1.9092,-.1811,1.4324;-1.4297,-2.3579,-3.4541;.9216,-1.7154,-.5318;1.5339,1.0736,-1.3569;1.2875,.126,-1.4984;-2.1225,.2624,-.701;-1.4995,-.3054,-1.1652;2.1792,1.2861,-2.0379;-1.6583,1.1286,-.652;-1.2957,-2.7131,-2.5697;-2.0581,-2.3987,-2.0735;2.2483,.728,1.3494;2.1325,.9232,.4002;.9968,-1.5441,-1.4912;.1712,-1.8922,-1.8788;-.6513,2.5583,-.4836;.1357,2.1393,-.8808;-.4823,2.4998,.4736;-.0253,1.9278,2.2087;.8531,1.5452,1.973;.1263,2.4941,2.9713;.8333,-1.7257,1.2625;.93,-2.5336,1.7754;-.0373,-1.3343,1.5229; 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 1957 GEPOL Volume 1053.0904 GEPOL Surface-area 842.9434 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59056648 607.05923189 -1293.64979837 -2156.02243030 862.37263193 -0.07591370 -1368.85621653 682.26565005 2.00633905 45.000005754587 45.000005754587 90.000011509174 -45.097620099286 -4.020936030765 -49.118556130051 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5022 -530.2342 -530.2286 -530.2160 -529.9979 -529.9297 -529.8568 -529.8462 -529.8225 -30.5360 -30.4489 -30.2028 -30.1715 -30.1005 -29.7332 -29.6842 -29.5945 -29.3709 -16.2052 -16.1499 -16.1220 -16.0762 -15.8028 -15.6920 -15.6334 -15.6266 -15.5457 -13.5225 -12.9066 -12.7712 -12.5431 -12.3576 -12.2408 -11.8835 -11.7805 -11.2696 -10.2936 -10.1424 -10.1075 -10.0923 -9.9087 -9.8832 -9.8469 -9.8209 -9.7412 2.5815 3.6160 4.4194 4.4367 5.2135 6.2865 6.3709 6.4340 6.5957 7.6607 8.5003 8.6088 8.8434 9.0551 9.4258 9.6377 9.8379 9.9781 22.1359 22.6380 22.7267 23.2820 23.5651 23.6784 24.2624 24.2802 24.6717 25.0154 25.2422 25.5061 26.0044 26.1459 26.2881 26.7384 27.1411 27.3752 27.8467 28.1358 28.4450 28.7426 29.0327 29.3683 29.7668 30.1568 30.2418 30.8125 31.2510 31.5335 31.7982 31.9854 32.5202 33.1765 33.3032 33.7568 34.3616 34.5614 34.8371 37.0448 37.6976 37.9370 38.7377 39.2873 40.4103 45.3668 47.6109 47.9839 48.1052 48.2250 48.3104 48.3542 48.4596 48.5249 48.5653 48.5971 48.6313 48.6832 48.7261 48.8163 48.8845 48.9232 48.9932 49.0360 49.1029 49.2083 49.3221 49.4245 49.7574 50.0697 50.7625 51.5533 52.3588 53.3708 53.4419 53.7566 54.4770 54.7808 55.3243 55.5845 55.8085 65.2082 68.0212 68.4015 69.2933 69.4448 69.7176 70.1028 70.2002 71.1513 72.7209 74.0243 74.2192 74.5156 74.7222 74.7992 74.9459 75.4389 75.6397 685.8031 688.5543 691.4537 691.9897 692.5447 694.9357 695.3104 696.3454 696.7189 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.941849 0.449506 0.450878 0.452137 0.470632 0.456115 -0.902456 0.469936 -0.920663 0.444276 0.467350 0.452259 -0.869936 0.471857 -0.934168 0.452091 -0.950573 0.459560 -0.939119 0.454781 0.449627 -0.901755 0.462611 0.467094 -0.902481 0.467726 0.464564 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9418 0.5505 0.5491 0.5479 0.5294 0.5439 8.9025 0.5301 8.9207 0.5557 0.5326 0.5477 8.8699 0.5281 8.9342 0.5479 8.9506 0.5404 8.9391 0.5452 0.5504 8.9018 0.5374 0.5329 8.9025 0.5323 0.5354 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9418 0.4495 0.4509 0.4521 0.4706 0.4561 -0.9025 0.4699 -0.9207 0.4443 0.4674 0.4523 -0.8699 0.4719 -0.9342 0.4521 -0.9506 0.4596 -0.9391 0.4548 0.4496 -0.9018 0.4626 0.4671 -0.9025 0.4677 0.4646 1.6028 0.8248 0.8184 0.8159 0.7628 0.8147 1.6797 0.8054 1.6126 0.8024 0.7666 0.8262 1.6808 0.7637 1.6104 0.8180 1.5946 0.8135 1.6055 0.8153 0.8197 1.6750 0.8118 0.7675 1.6766 0.7666 0.8116 1.6028 0.8248 0.8184 0.8159 0.7628 0.8147 1.6797 0.8054 1.6126 0.8024 0.7666 0.8262 1.6808 0.7637 1.6104 0.8180 1.5946 0.8135 1.6055 0.8153 0.8197 1.6750 0.8118 0.7675 1.6766 0.7666 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6767 0.6991 0.1797 0.1504 0.1191 0.7018 0.1146 0.7645 0.6809 0.1322 0.6311 0.7645 0.1240 0.1212 0.1696 0.7615 0.6606 0.1657 0.7600 0.1290 0.6945 0.1698 0.6818 0.6925 0.7024 0.1170 0.6380 0.7649 0.7642 0.6280 0 1 0 2 0 26 1 8 2 21 3 14 3 24 4 12 5 16 5 24 6 7 6 10 6 15 6 19 7 16 8 9 8 11 11 18 12 13 12 17 14 15 14 22 16 17 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010691219 -686.521889806817 0.44858 -0.00576 0.44283 -0.55877 -0.29636 -0.85513 -0.56850 -0.23565 -0.80415 1.25459 3.18891 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4602,-.4685,1.8913;-1.7827,-.2659,.9874;-1.0462,.3681,2.1717;1.9089,-.1801,1.433;-1.4244,-2.3494,-3.4579;.9223,-1.7167,-.5303;1.5332,1.0719,-1.3578;1.2865,.124,-1.4978;-2.1228,.2589,-.6975;-1.4998,-.3092,-1.1613;2.1774,1.2837,-2.04;-1.6603,1.1263,-.6533;-1.294,-2.7086,-2.5744;-2.0588,-2.397,-2.0801;2.2486,.7286,1.3482;2.1323,.9222,.3988;.9977,-1.5452,-1.4897;.1716,-1.8919,-1.8778;-.6527,2.5543,-.4842;.1342,2.1352,-.8816;-.4823,2.4981,.4729;-.0241,1.9288,2.2087;.8544,1.5468,1.9723;.1279,2.4963,2.9704;.8325,-1.7247,1.2636;.9287,-2.5323,1.7772;-.0388,-1.3336,1.5224; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.1327919843 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 3.297e-02 Time for diagonalization 0.008 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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4602,-.4685,1.8913;-1.7827,-.2659,.9874;-1.0462,.3681,2.1717;1.9089,-.1801,1.433;-1.4244,-2.3494,-3.4579;.9223,-1.7167,-.5303;1.5332,1.0719,-1.3578;1.2865,.124,-1.4978;-2.1228,.2589,-.6975;-1.4998,-.3092,-1.1613;2.1774,1.2837,-2.04;-1.6603,1.1263,-.6533;-1.294,-2.7086,-2.5744;-2.0588,-2.397,-2.0801;2.2486,.7286,1.3482;2.1323,.9222,.3988;.9977,-1.5452,-1.4897;.1716,-1.8919,-1.8778;-.6527,2.5543,-.4842;.1342,2.1352,-.8816;-.4823,2.4981,.4729;-.0241,1.9288,2.2087;.8544,1.5468,1.9723;.1279,2.4963,2.9704;.8325,-1.7247,1.2636;.9287,-2.5323,1.7772;-.0388,-1.3336,1.5224; 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 1956 GEPOL Volume 1053.0540 GEPOL Surface-area 842.7717 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59060709 607.13279198 -1293.72339907 -2156.17397000 862.45057093 -0.07585238 -1368.85660804 682.26600095 2.00633859 45.000004680883 45.000004680883 90.000009361765 -45.097660576966 -4.020992369520 -49.118652946486 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5062 -530.2333 -530.2283 -530.2160 -529.9969 -529.9301 -529.8545 -529.8449 -529.8220 -30.5363 -30.4492 -30.2019 -30.1711 -30.1007 -29.7331 -29.6828 -29.5931 -29.3695 -16.2047 -16.1501 -16.1223 -16.0758 -15.8033 -15.6933 -15.6328 -15.6263 -15.5460 -13.5231 -12.9072 -12.7715 -12.5442 -12.3574 -12.2404 -11.8830 -11.7783 -11.2684 -10.2946 -10.1419 -10.1075 -10.0919 -9.9102 -9.8835 -9.8462 -9.8195 -9.7371 2.5830 3.6163 4.4202 4.4381 5.2143 6.2872 6.3699 6.4340 6.5982 7.6628 8.5022 8.6106 8.8462 9.0576 9.4255 9.6413 9.8428 9.9825 22.1343 22.6382 22.7255 23.2804 23.5668 23.6752 24.2622 24.2800 24.6698 25.0138 25.2424 25.5045 26.0035 26.1433 26.2846 26.7386 27.1392 27.3707 27.8440 28.1398 28.4478 28.7415 29.0335 29.3756 29.7679 30.1589 30.2411 30.8187 31.2546 31.5324 31.7981 31.9888 32.5179 33.1770 33.3060 33.7625 34.3650 34.5712 34.8405 37.0459 37.7008 37.9391 38.7375 39.2868 40.3988 45.3703 47.6112 47.9852 48.1058 48.2257 48.3113 48.3537 48.4584 48.5261 48.5650 48.5976 48.6324 48.6820 48.7254 48.8156 48.8857 48.9244 48.9948 49.0352 49.1026 49.2097 49.3209 49.4200 49.7622 50.0713 50.7696 51.5582 52.3526 53.3716 53.4417 53.7584 54.4787 54.7767 55.3262 55.5793 55.8028 65.2052 68.0160 68.4007 69.3015 69.4525 69.7218 70.1124 70.1999 71.1503 72.7194 74.0232 74.2177 74.5238 74.7365 74.8092 74.9401 75.4530 75.6488 685.8054 688.5527 691.4601 691.9918 692.5446 694.9357 695.3161 696.3473 696.7294 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.941935 0.449534 0.450887 0.452120 0.470652 0.456162 -0.902537 0.469954 -0.920676 0.444233 0.467335 0.452284 -0.869882 0.471901 -0.934170 0.452107 -0.950614 0.459641 -0.939138 0.454799 0.449611 -0.901753 0.462625 0.467099 -0.902511 0.467717 0.464554 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9419 0.5505 0.5491 0.5479 0.5293 0.5438 8.9025 0.5300 8.9207 0.5558 0.5327 0.5477 8.8699 0.5281 8.9342 0.5479 8.9506 0.5404 8.9391 0.5452 0.5504 8.9018 0.5374 0.5329 8.9025 0.5323 0.5354 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9419 0.4495 0.4509 0.4521 0.4707 0.4562 -0.9025 0.4700 -0.9207 0.4442 0.4673 0.4523 -0.8699 0.4719 -0.9342 0.4521 -0.9506 0.4596 -0.9391 0.4548 0.4496 -0.9018 0.4626 0.4671 -0.9025 0.4677 0.4646 1.6027 0.8248 0.8184 0.8159 0.7628 0.8146 1.6796 0.8053 1.6126 0.8025 0.7666 0.8262 1.6810 0.7636 1.6105 0.8180 1.5946 0.8134 1.6055 0.8154 0.8198 1.6750 0.8118 0.7675 1.6766 0.7666 0.8116 1.6027 0.8248 0.8184 0.8159 0.7627 0.8146 1.6796 0.8053 1.6126 0.8024 0.7666 0.8262 1.6810 0.7636 1.6105 0.8180 1.5946 0.8134 1.6055 0.8154 0.8198 1.6750 0.8118 0.7675 1.6766 0.7666 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6766 0.6990 0.1798 0.1505 0.1192 0.7019 0.1146 0.7645 0.6808 0.1323 0.6307 0.7645 0.1241 0.1214 0.1699 0.7615 0.6606 0.1658 0.7600 0.1291 0.6944 0.1698 0.6816 0.6923 0.7024 0.1170 0.6380 0.7648 0.7642 0.6279 0 1 0 2 0 26 1 8 2 21 3 14 3 24 4 12 5 16 5 24 6 7 6 10 6 15 6 19 7 16 8 9 8 11 11 18 12 13 12 17 14 15 14 22 16 17 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010693136 -686.521896773296 0.44492 -0.00604 0.43888 -0.55500 -0.29607 -0.85107 -0.57501 -0.23728 -0.81229 1.25569 3.19170 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4602,-.4685,1.8913;-1.7827,-.2659,.9874;-1.0462,.3681,2.1717;1.9089,-.1801,1.433;-1.4244,-2.3494,-3.4579;.9223,-1.7167,-.5303;1.5332,1.0719,-1.3578;1.2865,.124,-1.4978;-2.1228,.2589,-.6975;-1.4998,-.3092,-1.1613;2.1774,1.2837,-2.04;-1.6603,1.1263,-.6533;-1.294,-2.7086,-2.5744;-2.0588,-2.397,-2.0801;2.2486,.7286,1.3482;2.1323,.9222,.3988;.9977,-1.5452,-1.4897;.1716,-1.8919,-1.8778;-.6527,2.5543,-.4842;.1342,2.1352,-.8816;-.4823,2.4981,.4729;-.0241,1.9288,2.2087;.8544,1.5468,1.9723;.1279,2.4963,2.9704;.8325,-1.7247,1.2636;.9287,-2.5323,1.7772;-.0388,-1.3336,1.5224; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 607.1327919843 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 3.297e-02 Time for diagonalization 0.009 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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-1.4602,-.4685,1.8913;-1.7827,-.2659,.9874;-1.0462,.3681,2.1717;1.9089,-.1801,1.433;-1.4244,-2.3494,-3.4579;.9223,-1.7167,-.5303;1.5332,1.0719,-1.3578;1.2865,.124,-1.4978;-2.1228,.2589,-.6975;-1.4998,-.3092,-1.1613;2.1774,1.2837,-2.04;-1.6603,1.1263,-.6533;-1.294,-2.7086,-2.5744;-2.0588,-2.397,-2.0801;2.2486,.7286,1.3482;2.1323,.9222,.3988;.9977,-1.5452,-1.4897;.1716,-1.8919,-1.8778;-.6527,2.5543,-.4842;.1342,2.1352,-.8816;-.4823,2.4981,.4729;-.0241,1.9288,2.2087;.8544,1.5468,1.9723;.1279,2.4963,2.9704;.8325,-1.7247,1.2636;.9287,-2.5323,1.7772;-.0388,-1.3336,1.5224; 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 1956 GEPOL Volume 1053.0540 GEPOL Surface-area 842.7717 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59060848 607.13279198 -1293.72340046 -2156.17362105 862.45022059 -0.07585803 -1368.85615896 682.26555049 2.00633926 45.000004679460 45.000004679460 90.000009358921 -45.097656804501 -4.020993962820 -49.118650767322 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5037 -530.2344 -530.2283 -530.2160 -529.9939 -529.9298 -529.8549 -529.8448 -529.8237 -30.5361 -30.4488 -30.2021 -30.1711 -30.1002 -29.7330 -29.6829 -29.5934 -29.3696 -16.2051 -16.1502 -16.1218 -16.0759 -15.8034 -15.6929 -15.6327 -15.6265 -15.5462 -13.5231 -12.9070 -12.7715 -12.5439 -12.3568 -12.2402 -11.8831 -11.7782 -11.2685 -10.2942 -10.1420 -10.1075 -10.0920 -9.9094 -9.8834 -9.8466 -9.8194 -9.7371 2.5830 3.6163 4.4202 4.4379 5.2144 6.2871 6.3701 6.4341 6.5982 7.6629 8.5022 8.6106 8.8461 9.0577 9.4256 9.6414 9.8426 9.9824 22.1344 22.6381 22.7255 23.2804 23.5668 23.6752 24.2622 24.2800 24.6695 25.0138 25.2425 25.5046 26.0035 26.1434 26.2848 26.7386 27.1391 27.3707 27.8438 28.1399 28.4479 28.7416 29.0336 29.3757 29.7678 30.1588 30.2411 30.8188 31.2546 31.5328 31.7980 31.9888 32.5183 33.1770 33.3058 33.7624 34.3650 34.5712 34.8403 37.0459 37.7007 37.9393 38.7373 39.2868 40.3989 45.3704 47.6115 47.9853 48.1060 48.2258 48.3115 48.3536 48.4585 48.5262 48.5650 48.5976 48.6325 48.6820 48.7253 48.8159 48.8857 48.9245 48.9949 49.0353 49.1023 49.2097 49.3211 49.4200 49.7625 50.0713 50.7696 51.5582 52.3525 53.3716 53.4416 53.7584 54.4788 54.7766 55.3262 55.5794 55.8029 65.2056 68.0163 68.4009 69.3015 69.4526 69.7217 70.1124 70.1998 71.1500 72.7199 74.0232 74.2178 74.5237 74.7366 74.8091 74.9401 75.4531 75.6486 685.8056 688.5541 691.4611 691.9915 692.5448 694.9359 695.3159 696.3478 696.7286 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.941964 0.449574 0.450884 0.452121 0.470648 0.456187 -0.902586 0.469988 -0.920694 0.444217 0.467327 0.452323 -0.869874 0.471915 -0.934168 0.452100 -0.950668 0.459708 -0.939186 0.454814 0.449612 -0.901762 0.462639 0.467101 -0.902522 0.467709 0.464557 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9420 0.5504 0.5491 0.5479 0.5294 0.5438 8.9026 0.5300 8.9207 0.5558 0.5327 0.5477 8.8699 0.5281 8.9342 0.5479 8.9507 0.5403 8.9392 0.5452 0.5504 8.9018 0.5374 0.5329 8.9025 0.5323 0.5354 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9420 0.4496 0.4509 0.4521 0.4706 0.4562 -0.9026 0.4700 -0.9207 0.4442 0.4673 0.4523 -0.8699 0.4719 -0.9342 0.4521 -0.9507 0.4597 -0.9392 0.4548 0.4496 -0.9018 0.4626 0.4671 -0.9025 0.4677 0.4646 1.6027 0.8248 0.8184 0.8159 0.7627 0.8146 1.6796 0.8053 1.6126 0.8025 0.7666 0.8261 1.6810 0.7636 1.6104 0.8180 1.5946 0.8134 1.6054 0.8153 0.8198 1.6750 0.8117 0.7675 1.6766 0.7666 0.8116 1.6027 0.8248 0.8184 0.8159 0.7627 0.8146 1.6796 0.8053 1.6126 0.8025 0.7666 0.8261 1.6810 0.7636 1.6104 0.8180 1.5946 0.8134 1.6054 0.8153 0.8198 1.6750 0.8117 0.7675 1.6766 0.7666 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6766 0.6990 0.1798 0.1505 0.1192 0.7019 0.1146 0.7644 0.6808 0.1323 0.6306 0.7645 0.1241 0.1214 0.1700 0.7615 0.6605 0.1658 0.7600 0.1291 0.6944 0.1698 0.6815 0.6922 0.7024 0.1170 0.6379 0.7648 0.7642 0.6279 0 1 0 2 0 26 1 8 2 21 3 14 3 24 4 12 5 16 5 24 6 7 6 10 6 15 6 19 7 16 8 9 8 11 11 18 12 13 12 17 14 15 14 22 16 17 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010693136 -686.521898163114 0.44492 -0.00608 0.43884 -0.55500 -0.29645 -0.85145 -0.57501 -0.23721 -0.81221 1.25588 3.19220