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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8732,1.054,-1.1175;1.1538,1.6158,-.7646;2.3775,1.5917,-1.7286;-2.0708,-.4037,.1884;-1.4739,1.3607,-.9373;-.1532,2.4342,.0594;-.2189,3.3439,.3509;.1059,-.8779,-2.1713;.1054,-1.595,-1.5187;-.2099,1.8702,.8662;.8273,-.2875,-1.9058;-1.835,-.9125,1.001;-1.245,-1.6199,.692;-1.9648,.5756,-1.2099;-1.3291,.0379,-1.7289;-.2665,.7695,2.1468;-.908,.0929,1.7445;-.5888,.9432,3.0312;1.8887,-.6463,1.1167;2.099,-.1071,.3405;1.2457,-.1247,1.626;.2723,-2.4888,.1072;.5616,-3.3795,.304;.9365,-1.8755,.5153; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 517.9290559865 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.760e-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 0.011 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8732,1.054,-1.1175;1.1538,1.6158,-.7646;2.3775,1.5917,-1.7286;-2.0708,-.4037,.1884;-1.4739,1.3607,-.9373;-.1532,2.4342,.0594;-.2189,3.3439,.3509;.1059,-.8779,-2.1713;.1054,-1.595,-1.5187;-.2099,1.8702,.8662;.8273,-.2875,-1.9058;-1.835,-.9125,1.001;-1.245,-1.6199,.692;-1.9648,.5756,-1.2099;-1.3291,.0379,-1.7289;-.2665,.7695,2.1468;-.908,.0929,1.7445;-.5888,.9432,3.0312;1.8887,-.6463,1.1167;2.099,-.1071,.3405;1.2457,-.1247,1.626;.2723,-2.4888,.1072;.5616,-3.3795,.304;.9365,-1.8755,.5153; 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 1726 GEPOL Volume 915.4178 GEPOL Surface-area 705.7584 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30619353 517.92905599 -1128.23524952 -1873.46907904 745.23382952 -0.05561537 -1216.85650010 606.55030657 2.00619221 39.999989696674 39.999989696674 79.999979393348 -40.103108547167 -3.582812188508 -43.685920735675 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2553 -530.2381 -530.1395 -530.1068 -529.9828 -529.8779 -529.7933 -529.7851 -30.6355 -30.2924 -30.2440 -30.0705 -29.9041 -29.7208 -29.6411 -29.2942 -16.6143 -16.3515 -16.2177 -15.8729 -15.8010 -15.7790 -15.6706 -15.6323 -13.6727 -12.7874 -12.6868 -12.5423 -11.9951 -11.9301 -11.9153 -11.1600 -10.2961 -10.1349 -10.0714 -10.0015 -9.9176 -9.8858 -9.7719 -9.5563 2.9128 4.2571 4.5091 4.9723 5.6396 6.5078 6.7413 7.2904 8.5031 8.7377 9.0420 9.1317 9.2028 9.7323 9.7714 10.2691 22.2179 22.4780 23.0892 23.2049 23.8319 24.0873 24.1925 24.5258 24.8465 25.1712 25.5295 25.9516 26.3833 26.7842 27.3212 27.4509 27.5197 28.3996 28.9399 29.5290 29.6023 29.8990 30.1345 30.4333 31.4528 31.6255 31.9837 32.1154 32.7487 33.4639 33.6658 34.6234 35.1953 35.6800 36.1839 37.3633 37.6884 38.0661 38.6175 40.2787 45.5814 47.7791 48.1066 48.1841 48.2718 48.3282 48.4852 48.5357 48.5598 48.6070 48.6632 48.7393 48.7993 48.8411 48.8953 48.9900 49.0970 49.2125 49.2457 49.3743 50.0350 50.6358 51.3933 52.1248 52.7544 53.1838 53.5346 54.0999 54.5130 54.6690 55.5097 55.7062 67.8361 68.6246 69.2087 69.6544 70.2549 70.3803 70.7916 71.3076 74.0994 74.2622 74.6040 74.9640 75.3686 75.4435 75.8136 77.1745 685.7637 691.7122 692.0451 692.5998 694.9728 695.1410 695.5919 697.2448 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.902613 0.470097 0.470179 0.458670 0.447453 -0.906722 0.469973 -0.940580 0.453018 0.473015 0.449537 -0.943741 0.455589 -0.939449 0.453527 -0.914457 0.473272 0.467417 -0.933302 0.458958 0.457783 -0.909842 0.465556 0.466662 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9026 0.5299 0.5298 0.5413 0.5525 8.9067 0.5300 8.9406 0.5470 0.5270 0.5505 8.9437 0.5444 8.9394 0.5465 8.9145 0.5267 0.5326 8.9333 0.5410 0.5422 8.9098 0.5344 0.5333 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9026 0.4701 0.4702 0.4587 0.4475 -0.9067 0.4700 -0.9406 0.4530 0.4730 0.4495 -0.9437 0.4556 -0.9394 0.4535 -0.9145 0.4733 0.4674 -0.9333 0.4590 0.4578 -0.9098 0.4656 0.4667 1.6730 0.8013 0.7649 0.8179 0.8180 1.6684 0.7656 1.5982 0.8176 0.7988 0.8208 1.6085 0.8154 1.6027 0.8222 1.6688 0.7987 0.7675 1.6146 0.8088 0.8130 1.6653 0.7692 0.8073 1.6730 0.8013 0.7649 0.8179 0.8180 1.6684 0.7656 1.5982 0.8176 0.7988 0.8208 1.6085 0.8154 1.6027 0.8222 1.6688 0.7987 0.7675 1.6146 0.8088 0.8130 1.6653 0.7692 0.8073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6533 0.7617 0.1192 0.1058 0.1409 0.6522 0.1664 0.7183 0.7624 0.6340 0.6997 0.6991 0.1526 0.1156 0.1579 0.6903 0.2123 0.1224 0.6697 0.5815 0.7635 0.1242 0.7018 0.6877 0.1769 0.7653 0.6253 0 1 0 2 0 10 0 19 1 5 3 11 3 13 4 13 5 6 5 9 7 8 7 10 7 14 8 21 9 15 11 12 11 16 12 21 13 14 15 16 15 17 15 20 18 19 18 20 18 23 21 22 21 23 -0.009901326 -610.237774535873 1.18314 0.21301 1.39615 1.37152 0.21999 1.59151 1.00764 0.16952 1.17716 2.42236 6.15716 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8603,1.0466,-1.1397;1.1928,1.6527,-.7469;2.3994,1.5857,-1.7262;-2.0263,-.3918,.1785;-1.5154,1.3482,-.9044;-.1708,2.4207,.056;-.2074,3.3463,.3173;.1171,-.9096,-2.2189;.1278,-1.5847,-1.5162;-.2108,1.8977,.8924;.786,-.2561,-1.9361;-1.8766,-.9239,1.0024;-1.2393,-1.6126,.7294;-1.9999,.5843,-1.2638;-1.2943,.0394,-1.6916;-.2704,.7475,2.143;-.9358,.0881,1.7629;-.5775,.9557,3.0312;1.9151,-.6532,1.1311;2.0934,-.1051,.3485;1.2489,-.1491,1.635;.268,-2.4915,.1092;.5619,-3.3857,.3035;.9369,-1.8784,.5106; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 514.4487305915 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.877e-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 0.017 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8603,1.0466,-1.1397;1.1928,1.6527,-.7469;2.3994,1.5857,-1.7262;-2.0263,-.3918,.1785;-1.5154,1.3482,-.9044;-.1708,2.4207,.056;-.2074,3.3463,.3173;.1171,-.9096,-2.2189;.1278,-1.5847,-1.5162;-.2108,1.8977,.8924;.786,-.2561,-1.9361;-1.8766,-.9239,1.0024;-1.2393,-1.6126,.7294;-1.9999,.5843,-1.2638;-1.2943,.0394,-1.6916;-.2704,.7475,2.143;-.9358,.0881,1.7629;-.5775,.9557,3.0312;1.9151,-.6532,1.1311;2.0934,-.1051,.3485;1.2489,-.1491,1.635;.268,-2.4915,.1092;.5619,-3.3857,.3035;.9369,-1.8784,.5106; 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 1717 GEPOL Volume 919.4338 GEPOL Surface-area 709.1174 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30871660 514.44873059 -1124.75744719 -1866.33095648 741.57350929 -0.06112765 -1216.71415044 606.40543385 2.00643675 40.000009058913 40.000009058913 80.000018117825 -40.081412058080 -3.579687056008 -43.661099114087 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2974 -530.2867 -530.1936 -530.1653 -530.0096 -529.9500 -529.8832 -529.8554 -30.6019 -30.2696 -30.2234 -30.0267 -29.8973 -29.7032 -29.6231 -29.2945 -16.4878 -16.2652 -16.1660 -15.8223 -15.7367 -15.6645 -15.5795 -15.5532 -13.6047 -12.8261 -12.7012 -12.5327 -12.0925 -11.9629 -11.9295 -11.2566 -10.2799 -10.1500 -10.0916 -10.0383 -9.9228 -9.8403 -9.7943 -9.6949 2.8290 4.1862 4.4390 4.9032 5.5633 6.4454 6.6604 7.2406 8.3245 8.6724 8.9144 8.9571 9.1097 9.6316 9.6443 10.1323 22.3317 22.5478 23.0830 23.2480 23.8822 24.1010 24.2395 24.4710 24.9077 25.1741 25.6001 26.1047 26.3545 26.9071 27.2294 27.4511 27.5997 28.4298 28.9190 29.4172 29.5115 29.6929 30.0112 30.4450 31.2881 31.4976 31.8211 32.0273 32.3305 33.2795 33.5161 34.4095 35.0250 35.2205 36.1216 37.5213 38.1043 38.7696 39.2569 40.2931 45.3533 47.8682 48.1722 48.2525 48.2935 48.2976 48.4413 48.4723 48.5616 48.5975 48.7030 48.7374 48.7741 48.8657 48.8949 49.0243 49.0631 49.1644 49.3542 49.5125 49.8668 50.5188 51.1852 51.9287 52.8349 53.1962 53.4420 54.1901 54.4408 54.6667 55.6395 55.7278 68.1238 68.5112 69.1703 69.5132 69.9014 70.2451 70.5194 70.9836 73.5012 73.9981 74.1335 74.6672 74.7962 75.0632 75.3955 76.6740 685.5579 691.6036 692.0536 692.6517 694.7822 695.3824 695.5513 697.1851 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.899842 0.469249 0.470132 0.452697 0.446743 -0.902688 0.469850 -0.939135 0.451530 0.472668 0.449183 -0.941863 0.454497 -0.937140 0.447977 -0.910911 0.472090 0.468141 -0.932031 0.456506 0.457221 -0.907602 0.466999 0.465728 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8998 0.5308 0.5299 0.5473 0.5533 8.9027 0.5301 8.9391 0.5485 0.5273 0.5508 8.9419 0.5455 8.9371 0.5520 8.9109 0.5279 0.5319 8.9320 0.5435 0.5428 8.9076 0.5330 0.5343 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8998 0.4692 0.4701 0.4527 0.4467 -0.9027 0.4699 -0.9391 0.4515 0.4727 0.4492 -0.9419 0.4545 -0.9371 0.4480 -0.9109 0.4721 0.4681 -0.9320 0.4565 0.4572 -0.9076 0.4670 0.4657 1.6771 0.8011 0.7647 0.8239 0.8182 1.6753 0.7654 1.6013 0.8186 0.7981 0.8209 1.6084 0.8160 1.6048 0.8277 1.6731 0.8003 0.7667 1.6160 0.8106 0.8129 1.6685 0.7679 0.8082 1.6771 0.8011 0.7647 0.8239 0.8182 1.6753 0.7654 1.6013 0.8186 0.7981 0.8209 1.6084 0.8160 1.6048 0.8277 1.6731 0.8003 0.7667 1.6160 0.8106 0.8129 1.6685 0.7679 0.8082 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6539 0.7619 0.1223 0.1056 0.1424 0.6547 0.1698 0.7180 0.7628 0.6365 0.7002 0.6967 0.1582 0.1170 0.1564 0.6914 0.2085 0.1228 0.6695 0.5880 0.7630 0.1235 0.7043 0.6888 0.1759 0.7642 0.6275 0 1 0 2 0 10 0 19 1 5 3 11 3 13 4 13 5 6 5 9 7 8 7 10 7 14 8 21 9 15 11 12 11 16 12 21 13 14 15 16 15 17 15 20 18 19 18 20 18 23 21 22 21 23 -0.009820395 -610.241112351513 1.37710 0.22515 1.60226 1.58855 0.22368 1.81222 1.28960 0.19046 1.48006 2.83583 7.20812 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8524,1.0396,-1.1467;1.1883,1.653,-.763;2.4196,1.5841,-1.7061;-2.0373,-.4099,.1816;-1.5228,1.3383,-.8991;-.1781,2.4091,.0502;-.1912,3.3443,.2878;.1136,-.9034,-2.2351;.1528,-1.5729,-1.5267;-.2275,1.9125,.9032;.7743,-.237,-1.9628;-1.8954,-.9338,1.0075;-1.2448,-1.6141,.7426;-2.0018,.5754,-1.2648;-1.2957,.0509,-1.7038;-.2655,.742,2.1475;-.9391,.0881,1.7845;-.5629,.9719,3.0354;1.9358,-.6578,1.1484;2.0956,-.104,.364;1.2569,-.1636,1.648;.2645,-2.481,.1068;.5529,-3.3802,.2933;.9383,-1.88,.5149; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 513.5034652699 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.989e-02 Time for diagonalization 0.007 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 0.016 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8524,1.0396,-1.1467;1.1883,1.653,-.763;2.4196,1.5841,-1.7061;-2.0373,-.4099,.1816;-1.5228,1.3383,-.8991;-.1781,2.4091,.0502;-.1912,3.3443,.2878;.1136,-.9034,-2.2351;.1528,-1.5729,-1.5267;-.2275,1.9125,.9032;.7743,-.237,-1.9628;-1.8954,-.9338,1.0075;-1.2448,-1.6141,.7426;-2.0018,.5754,-1.2648;-1.2957,.0509,-1.7038;-.2655,.742,2.1475;-.9391,.0881,1.7845;-.5629,.9719,3.0354;1.9358,-.6578,1.1484;2.0956,-.104,.364;1.2569,-.1636,1.648;.2645,-2.481,.1068;.5529,-3.3802,.2933;.9383,-1.88,.5149; 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 1723 GEPOL Volume 921.2817 GEPOL Surface-area 711.5284 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30903460 513.50346527 -1123.81249987 -1864.49412654 740.68162666 -0.06191962 -1216.70407669 606.39504209 2.00645453 39.999993552348 39.999993552348 79.999987104696 -40.079577262577 -3.578919319332 -43.658496581909 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2915 -530.2862 -530.2411 -530.1911 -529.9954 -529.9149 -529.8619 -529.8303 -30.5902 -30.2610 -30.2178 -30.0309 -29.8900 -29.7069 -29.6287 -29.3090 -16.4304 -16.2293 -16.1323 -15.8382 -15.7014 -15.6261 -15.5735 -15.5572 -13.5793 -12.8247 -12.7081 -12.5580 -12.0910 -11.9688 -11.9350 -11.2746 -10.2753 -10.1424 -10.1036 -10.0565 -9.9196 -9.8492 -9.7950 -9.6791 2.8185 4.1709 4.4119 4.8894 5.5707 6.4103 6.6387 7.2530 8.2806 8.6168 8.8728 8.9343 9.1212 9.5933 9.6334 10.0434 22.3325 22.5474 23.0682 23.2787 23.9106 24.0622 24.2495 24.4646 24.9273 25.2033 25.6201 26.0924 26.3580 26.9665 27.2256 27.4523 27.6418 28.4482 28.9287 29.4208 29.4684 29.6822 30.0402 30.5095 31.2434 31.4164 31.7445 31.9921 32.1666 33.1464 33.4911 34.3650 34.9713 35.0934 36.0727 37.5159 38.0927 38.7992 39.2607 40.2997 45.2982 47.8981 48.1788 48.2404 48.2894 48.3094 48.4285 48.4613 48.5653 48.5849 48.6935 48.7329 48.7737 48.8518 48.9006 49.0349 49.0508 49.1605 49.3539 49.4803 49.8599 50.5295 51.1924 51.8974 52.8868 53.2637 53.4376 54.2165 54.3506 54.6745 55.6045 55.7014 68.0664 68.4907 69.2012 69.4269 69.7976 70.1741 70.4662 70.8199 73.1994 73.9147 74.1651 74.5413 74.6346 74.9388 75.4435 76.2412 685.5236 691.4928 692.0096 692.6669 694.6779 695.3405 695.4827 697.0403 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.898560 0.469040 0.469621 0.451744 0.446836 -0.900526 0.469663 -0.939145 0.450207 0.472121 0.449219 -0.941984 0.453539 -0.938119 0.447801 -0.908472 0.471331 0.468883 -0.930678 0.454536 0.456481 -0.905619 0.467253 0.464828 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8986 0.5310 0.5304 0.5483 0.5532 8.9005 0.5303 8.9391 0.5498 0.5279 0.5508 8.9420 0.5465 8.9381 0.5522 8.9085 0.5287 0.5311 8.9307 0.5455 0.5435 8.9056 0.5327 0.5352 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8986 0.4690 0.4696 0.4517 0.4468 -0.9005 0.4697 -0.9391 0.4502 0.4721 0.4492 -0.9420 0.4535 -0.9381 0.4478 -0.9085 0.4713 0.4689 -0.9307 0.4545 0.4565 -0.9056 0.4673 0.4648 1.6789 0.8012 0.7652 0.8248 0.8182 1.6781 0.7653 1.6007 0.8195 0.7981 0.8208 1.6074 0.8166 1.6027 0.8282 1.6762 0.8018 0.7660 1.6170 0.8122 0.8131 1.6709 0.7676 0.8092 1.6789 0.8012 0.7652 0.8248 0.8182 1.6781 0.7653 1.6007 0.8195 0.7981 0.8208 1.6074 0.8166 1.6027 0.8282 1.6762 0.8018 0.7660 1.6170 0.8122 0.8131 1.6709 0.7676 0.8092 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6543 0.7626 0.1233 0.1055 0.1423 0.6590 0.1668 0.7178 0.7629 0.6391 0.7019 0.6962 0.1571 0.1167 0.1546 0.6928 0.2033 0.1226 0.6716 0.5951 0.7626 0.1223 0.7065 0.6906 0.1742 0.7642 0.6305 0 1 0 2 0 10 0 19 1 5 3 11 3 13 4 13 5 6 5 9 7 8 7 10 7 14 8 21 9 15 11 12 11 16 12 21 13 14 15 16 15 17 15 20 18 19 18 20 18 23 21 22 21 23 -0.009771674 -610.241750404904 1.42033 0.23250 1.65283 1.66587 0.23047 1.89633 1.30365 0.20258 1.50624 2.93201 7.45257 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8477,1.0302,-1.1507;1.1791,1.6417,-.7765;2.4384,1.5826,-1.6789;-2.0586,-.4235,.1962;-1.5303,1.323,-.9002;-.191,2.3957,.0384;-.1794,3.3359,.2556;.1204,-.8867,-2.2604;.1677,-1.553,-1.5515;-.2308,1.9212,.9036;.7788,-.2228,-1.9866;-1.9197,-.9483,1.0161;-1.2604,-1.6168,.7487;-2.0124,.5667,-1.2702;-1.3056,.0409,-1.7007;-.2584,.7392,2.1573;-.9395,.095,1.8109;-.5452,.9907,3.0426;1.9595,-.6608,1.1726;2.1085,-.1032,.3892;1.2762,-.1692,1.6681;.2593,-2.4619,.0969;.5388,-3.3667,.2731;.9398,-1.8785,.5141; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 512.1809327630 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 3.132e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8477,1.0302,-1.1507;1.1791,1.6417,-.7765;2.4384,1.5826,-1.6789;-2.0586,-.4235,.1962;-1.5303,1.323,-.9002;-.191,2.3957,.0384;-.1794,3.3359,.2556;.1204,-.8867,-2.2604;.1677,-1.553,-1.5515;-.2308,1.9212,.9036;.7788,-.2228,-1.9866;-1.9197,-.9483,1.0161;-1.2604,-1.6168,.7487;-2.0124,.5667,-1.2702;-1.3056,.0409,-1.7007;-.2584,.7392,2.1573;-.9395,.095,1.8109;-.5452,.9907,3.0426;1.9595,-.6608,1.1726;2.1085,-.1032,.3892;1.2762,-.1692,1.6681;.2593,-2.4619,.0969;.5388,-3.3667,.2731;.9398,-1.8785,.5141; 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 1726 GEPOL Volume 923.2354 GEPOL Surface-area 714.9849 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30889087 512.18093276 -1122.48982363 -1861.85921842 739.36939479 -0.06300858 -1216.73928613 606.43039527 2.00639562 39.999983892511 39.999983892511 79.999967785021 -40.082843158699 -3.578049530201 -43.660892688900 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3233 -530.2968 -530.2899 -530.2092 -530.0126 -529.8934 -529.8354 -529.8205 -30.5980 -30.2730 -30.2349 -30.0425 -29.9111 -29.7252 -29.6653 -29.3423 -16.4196 -16.2125 -16.1064 -15.8676 -15.6902 -15.6171 -15.5790 -15.5445 -13.5559 -12.8368 -12.7228 -12.5891 -12.1014 -11.9873 -11.9393 -11.3068 -10.2916 -10.1597 -10.1143 -10.0775 -9.9306 -9.8571 -9.7905 -9.6870 2.8064 4.1629 4.3964 4.8784 5.5737 6.3721 6.6248 7.2755 8.2472 8.5485 8.8221 8.9121 9.1276 9.5541 9.5982 9.9280 22.3550 22.5531 23.0779 23.2952 23.9353 24.0275 24.2610 24.4313 24.9760 25.2648 25.6564 26.1059 26.4163 27.0252 27.2597 27.4629 27.6962 28.4732 28.9206 29.3721 29.4513 29.7044 30.0936 30.5320 31.1249 31.3118 31.7183 31.9440 32.0551 33.0526 33.4622 34.2710 34.8192 34.9126 36.0008 37.5079 38.1813 38.7744 39.2633 40.3779 45.2192 47.9044 48.1631 48.2174 48.2767 48.3017 48.4007 48.4443 48.5444 48.5660 48.6756 48.7202 48.7555 48.8606 48.8893 49.0099 49.0426 49.1560 49.3409 49.4763 49.8425 50.5099 51.1682 51.8603 52.9092 53.3482 53.4322 54.2525 54.3251 54.7052 55.5784 55.7446 67.9567 68.5155 69.2172 69.3515 69.6894 70.1055 70.3885 70.7100 73.0289 73.8745 74.2289 74.3605 74.5152 74.8626 75.3759 75.7219 685.4796 691.3508 691.9510 692.6693 694.5548 695.2099 695.4000 696.8161 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897935 0.469076 0.469282 0.450109 0.446594 -0.898945 0.470149 -0.939390 0.449418 0.472003 0.449720 -0.941955 0.452582 -0.938699 0.446528 -0.905473 0.470029 0.469890 -0.929515 0.452954 0.456044 -0.903259 0.467222 0.463572 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8979 0.5309 0.5307 0.5499 0.5534 8.8989 0.5299 8.9394 0.5506 0.5280 0.5503 8.9420 0.5474 8.9387 0.5535 8.9055 0.5300 0.5301 8.9295 0.5470 0.5440 8.9033 0.5328 0.5364 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8979 0.4691 0.4693 0.4501 0.4466 -0.8989 0.4701 -0.9394 0.4494 0.4720 0.4497 -0.9420 0.4526 -0.9387 0.4465 -0.9055 0.4700 0.4699 -0.9295 0.4530 0.4560 -0.9033 0.4672 0.4636 1.6797 0.8011 0.7655 0.8263 0.8186 1.6806 0.7648 1.6002 0.8196 0.7977 0.8208 1.6056 0.8173 1.6005 0.8296 1.6793 0.8042 0.7651 1.6174 0.8132 0.8129 1.6731 0.7675 0.8105 1.6797 0.8011 0.7655 0.8263 0.8186 1.6806 0.7648 1.6002 0.8196 0.7977 0.8208 1.6056 0.8173 1.6005 0.8296 1.6793 0.8042 0.7651 1.6174 0.8132 0.8129 1.6731 0.7675 0.8105 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6548 0.7631 0.1248 0.1043 0.1418 0.6654 0.1623 0.1001 0.7182 0.7625 0.6427 0.7045 0.6955 0.1558 0.1150 0.1510 0.6950 0.1949 0.1217 0.6745 0.6059 0.7619 0.1200 0.7093 0.6933 0.1708 0.7645 0.6357 0 1 0 2 0 10 0 19 1 5 3 11 3 13 4 5 4 13 5 6 5 9 7 8 7 10 7 14 8 21 9 15 11 12 11 16 12 21 13 14 15 16 15 17 15 20 18 19 18 20 18 23 21 22 21 23 -0.009711996 -610.242201565761 1.47050 0.24585 1.71635 1.70545 0.24579 1.95123 1.33823 0.21930 1.55752 3.02969 7.70087 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.852,1.0193,-1.1487;1.1776,1.6253,-.7759;2.4498,1.5755,-1.6582;-2.0808,-.437,.2122;-1.5465,1.3131,-.8993;-.1988,2.3864,.0244;-.1769,3.3246,.2345;.128,-.8753,-2.287;.1767,-1.5371,-1.5757;-.2387,1.9173,.8878;.7808,-.2063,-2.0094;-1.9425,-.9623,1.0288;-1.2754,-1.6211,.7606;-2.0211,.5558,-1.2761;-1.3113,.0408,-1.7116;-.2507,.7428,2.1689;-.9335,.1037,1.8352;-.5301,1.0076,3.0509;1.9792,-.6617,1.1952;2.1284,-.1036,.4141;1.2972,-.1688,1.6886;.2545,-2.4431,.0852;.5276,-3.3512,.2521;.9376,-1.8733,.5113; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 510.7463545424 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 3.248e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.033 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.852,1.0193,-1.1487;1.1776,1.6253,-.7759;2.4498,1.5755,-1.6582;-2.0808,-.437,.2122;-1.5465,1.3131,-.8993;-.1988,2.3864,.0244;-.1769,3.3246,.2345;.128,-.8753,-2.287;.1767,-1.5371,-1.5757;-.2387,1.9173,.8878;.7808,-.2063,-2.0094;-1.9425,-.9623,1.0288;-1.2754,-1.6211,.7606;-2.0211,.5558,-1.2761;-1.3113,.0408,-1.7116;-.2507,.7428,2.1689;-.9335,.1037,1.8352;-.5301,1.0076,3.0509;1.9792,-.6617,1.1952;2.1284,-.1036,.4141;1.2972,-.1688,1.6886;.2545,-2.4431,.0852;.5276,-3.3512,.2521;.9376,-1.8733,.5113; 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 1722 GEPOL Volume 924.6143 GEPOL Surface-area 718.0883 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30842027 510.74635454 -1121.05477482 -1858.95327177 737.89849695 -0.06372549 -1216.75684674 606.44842646 2.00636492 39.999980062811 39.999980062811 79.999960125621 -40.085512434128 -3.577141262727 -43.662653696855 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3130 -530.2912 -530.2829 -530.2174 -530.0096 -529.8675 -529.8221 -529.8037 -30.6101 -30.2924 -30.2524 -30.0397 -29.9438 -29.7383 -29.6781 -29.3608 -16.4543 -16.2216 -16.0944 -15.9060 -15.6912 -15.5980 -15.5861 -15.5300 -13.5285 -12.8375 -12.7276 -12.5978 -12.0931 -11.9955 -11.9404 -11.3216 -10.2992 -10.1737 -10.1215 -10.0894 -9.9377 -9.8596 -9.7853 -9.6814 2.8001 4.1692 4.3991 4.8780 5.5713 6.3578 6.5939 7.2766 8.2363 8.5078 8.7828 8.8699 9.1015 9.5105 9.5737 9.8234 22.4071 22.5688 23.1202 23.3300 23.9519 24.0378 24.2667 24.4304 25.0495 25.3372 25.7077 26.1116 26.4776 27.0496 27.2915 27.4697 27.7269 28.4903 28.9071 29.3286 29.4281 29.7329 30.1081 30.5015 31.0133 31.2407 31.7371 31.8455 32.0274 33.0647 33.4793 34.1540 34.6465 34.7180 35.9652 37.5063 38.1872 38.7508 39.2483 40.4147 45.1515 47.9114 48.1544 48.2077 48.2694 48.2838 48.3844 48.4329 48.5131 48.5618 48.6637 48.7106 48.7376 48.8748 48.8794 48.9856 49.0458 49.1670 49.3420 49.4719 49.8435 50.5019 51.1447 51.8217 52.9310 53.3655 53.5041 54.2633 54.3781 54.7152 55.5336 55.7514 67.8489 68.4869 69.2326 69.2786 69.6072 70.0999 70.2785 70.6563 73.1027 73.8325 74.1723 74.2747 74.4908 74.7809 75.1764 75.3694 685.4600 691.2730 691.8962 692.6031 694.5042 695.0670 695.2999 696.6053 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897609 0.468900 0.468917 0.448608 0.446535 -0.897294 0.470505 -0.939317 0.448667 0.471708 0.449534 -0.941578 0.451613 -0.938876 0.445442 -0.902118 0.468312 0.470415 -0.928428 0.452083 0.455558 -0.901177 0.467141 0.462459 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8976 0.5311 0.5311 0.5514 0.5535 8.8973 0.5295 8.9393 0.5513 0.5283 0.5505 8.9416 0.5484 8.9389 0.5546 8.9021 0.5317 0.5296 8.9284 0.5479 0.5444 8.9012 0.5329 0.5375 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8976 0.4689 0.4689 0.4486 0.4465 -0.8973 0.4705 -0.9393 0.4487 0.4717 0.4495 -0.9416 0.4516 -0.9389 0.4454 -0.9021 0.4683 0.4704 -0.9284 0.4521 0.4556 -0.9012 0.4671 0.4625 1.6800 0.8014 0.7657 0.8273 0.8184 1.6829 0.7644 1.5997 0.8198 0.7982 0.8211 1.6043 0.8179 1.5986 0.8307 1.6827 0.8067 0.7645 1.6176 0.8137 0.8130 1.6750 0.7674 0.8117 1.6800 0.8014 0.7657 0.8273 0.8184 1.6829 0.7644 1.5997 0.8198 0.7982 0.8211 1.6043 0.8179 1.5986 0.8307 1.6827 0.8067 0.7645 1.6176 0.8137 0.8130 1.6750 0.7674 0.8117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6550 0.7636 0.1259 0.1030 0.1418 0.6714 0.1576 0.7187 0.7623 0.6462 0.7064 0.6952 0.1542 0.1137 0.1481 0.6975 0.1871 0.1204 0.6773 0.6164 0.7617 0.1177 0.7116 0.6960 0.1675 0.7649 0.6405 0 1 0 2 0 10 0 19 1 5 3 11 3 13 4 13 5 6 5 9 7 8 7 10 7 14 8 21 9 15 11 12 11 16 12 21 13 14 15 16 15 17 15 20 18 19 18 20 18 23 21 22 21 23 -0.009651599 -610.242459524940 1.48288 0.25743 1.74032 1.73596 0.26265 1.99861 1.36156 0.23362 1.59518 3.09318 7.86224 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8528,1.0111,-1.147;1.1767,1.6139,-.7696;2.4612,1.5742,-1.6379;-2.093,-.4433,.2214;-1.5571,1.3095,-.9045;-.2079,2.3777,.0148;-.1762,3.3182,.2168;.131,-.868,-2.3015;.1734,-1.5311,-1.5919;-.2272,1.915,.8823;.7871,-.2029,-2.0227;-1.9547,-.9708,1.0369;-1.2817,-1.6233,.7685;-2.0301,.551,-1.2797;-1.3206,.0355,-1.7165;-.2464,.746,2.1795;-.9329,.1127,1.849;-.5249,1.0165,3.0592;1.9891,-.66,1.2063;2.14,-.1036,.4249;1.3078,-.1684,1.7005;.254,-2.4318,.0761;.5258,-3.3404,.2373;.9365,-1.8663,.5059; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.8873383610 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 3.323e-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 0.009 sec Total time needed 0.017 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8528,1.0111,-1.147;1.1767,1.6139,-.7696;2.4612,1.5742,-1.6379;-2.093,-.4433,.2214;-1.5571,1.3095,-.9045;-.2079,2.3777,.0148;-.1762,3.3182,.2168;.131,-.868,-2.3015;.1734,-1.5311,-1.5919;-.2272,1.915,.8823;.7871,-.2029,-2.0227;-1.9547,-.9708,1.0369;-1.2817,-1.6233,.7685;-2.0301,.551,-1.2797;-1.3206,.0355,-1.7165;-.2464,.746,2.1795;-.9329,.1127,1.849;-.5249,1.0165,3.0592;1.9891,-.66,1.2063;2.14,-.1036,.4249;1.3078,-.1684,1.7005;.254,-2.4318,.0761;.5258,-3.3404,.2373;.9365,-1.8663,.5059; 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 1722 GEPOL Volume 925.6002 GEPOL Surface-area 720.1104 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30814516 509.88733836 -1120.19548352 -1857.24825612 737.05277259 -0.06416893 -1216.75451352 606.44636836 2.00636788 39.999989141158 39.999989141158 79.999978282317 -40.084853289624 -3.576489018034 -43.661342307658 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3460 -530.3113 -530.2950 -530.2196 -530.0054 -529.8653 -529.8076 -529.7982 -30.6097 -30.2951 -30.2558 -30.0319 -29.9485 -29.7367 -29.6790 -29.3635 -16.4605 -16.2188 -16.0923 -15.9052 -15.6985 -15.6046 -15.5791 -15.5221 -13.5111 -12.8365 -12.7311 -12.5988 -12.0835 -11.9912 -11.9374 -11.3242 -10.3107 -10.1787 -10.1257 -10.0958 -9.9395 -9.8595 -9.7777 -9.6792 2.7894 4.1664 4.3878 4.8647 5.5584 6.3442 6.5683 7.2738 8.2053 8.4813 8.7648 8.8439 9.0666 9.4871 9.5297 9.7465 22.4230 22.5763 23.1473 23.3459 23.9545 24.0409 24.2674 24.4284 25.0937 25.3699 25.7074 26.1013 26.4984 27.0415 27.2807 27.4714 27.7377 28.4879 28.8931 29.2923 29.4404 29.7353 30.0961 30.4883 30.9552 31.1902 31.6897 31.7794 32.0229 33.0515 33.4820 34.0748 34.5387 34.5963 35.9219 37.4969 38.1972 38.6938 39.2364 40.4362 45.0989 47.9159 48.1427 48.2144 48.2646 48.2917 48.3743 48.4335 48.5070 48.5637 48.6658 48.7017 48.7217 48.8718 48.8883 48.9771 49.0425 49.1901 49.3407 49.4768 49.8456 50.4866 51.1384 51.7931 52.9202 53.3500 53.5592 54.2629 54.4109 54.7254 55.5026 55.7507 67.7795 68.4409 69.1590 69.1938 69.5591 70.0127 70.2024 70.5876 73.0855 73.7759 74.1295 74.2186 74.4573 74.6941 74.9701 75.2207 685.4225 691.2096 691.8352 692.5496 694.4462 694.9871 695.2178 696.4758 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897689 0.468785 0.468912 0.447718 0.446764 -0.896655 0.471053 -0.939363 0.448523 0.471847 0.449556 -0.941284 0.451072 -0.939236 0.444852 -0.900618 0.467269 0.470882 -0.928207 0.451820 0.455389 -0.900279 0.467103 0.461787 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8977 0.5312 0.5311 0.5523 0.5532 8.8967 0.5289 8.9394 0.5515 0.5282 0.5504 8.9413 0.5489 8.9392 0.5551 8.9006 0.5327 0.5291 8.9282 0.5482 0.5446 8.9003 0.5329 0.5382 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8977 0.4688 0.4689 0.4477 0.4468 -0.8967 0.4711 -0.9394 0.4485 0.4718 0.4496 -0.9413 0.4511 -0.9392 0.4449 -0.9006 0.4673 0.4709 -0.9282 0.4518 0.4554 -0.9003 0.4671 0.4618 1.6800 0.8015 0.7658 0.8278 0.8182 1.6844 0.7639 1.5993 0.8197 0.7979 0.8213 1.6034 0.8182 1.5974 0.8311 1.6840 0.8079 0.7641 1.6172 0.8139 0.8129 1.6756 0.7673 0.8126 1.6800 0.8015 0.7658 0.8278 0.8182 1.6844 0.7639 1.5993 0.8197 0.7979 0.8213 1.6034 0.8182 1.5974 0.8311 1.6840 0.8079 0.7641 1.6172 0.8139 0.8129 1.6756 0.7673 0.8126 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6546 0.7636 0.1261 0.1030 0.1422 0.6744 0.1552 0.7187 0.7617 0.6478 0.7072 0.6952 0.1532 0.1129 0.1462 0.6989 0.1827 0.1194 0.6788 0.6221 0.7614 0.1161 0.7119 0.6976 0.1659 0.7650 0.6428 0 1 0 2 0 10 0 19 1 5 3 11 3 13 4 13 5 6 5 9 7 8 7 10 7 14 8 21 9 15 11 12 11 16 12 21 13 14 15 16 15 17 15 20 18 19 18 20 18 23 21 22 21 23 -0.009616577 -610.242542543758 1.51425 0.26380 1.77805 1.75273 0.27344 2.02616 1.37460 0.24090 1.61551 3.14271 7.98814 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8579,1.0074,-1.1412;1.1745,1.6043,-.7681;2.4662,1.5722,-1.6274;-2.0981,-.4434,.2254;-1.5608,1.3075,-.9056;-.2058,2.3741,.0115;-.175,3.3147,.2115;.1316,-.8663,-2.308;.1674,-1.5303,-1.5986;-.2338,1.9105,.8769;.7891,-.2025,-2.0271;-1.9577,-.9728,1.0401;-1.2833,-1.6227,.7699;-2.0355,.5498,-1.2822;-1.3263,.032,-1.719;-.2438,.7498,2.185;-.9291,.1152,1.856;-.5246,1.0225,3.0635;1.9929,-.6578,1.21;2.1452,-.1031,.4274;1.3118,-.1677,1.7055;.2552,-2.4258,.0718;.5277,-3.3349,.2281;.9374,-1.8611,.5025; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.5438811046 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 3.346e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8579,1.0074,-1.1412;1.1745,1.6043,-.7681;2.4662,1.5722,-1.6274;-2.0981,-.4434,.2254;-1.5608,1.3075,-.9056;-.2058,2.3741,.0115;-.175,3.3147,.2115;.1316,-.8663,-2.308;.1674,-1.5303,-1.5986;-.2338,1.9105,.8769;.7891,-.2025,-2.0271;-1.9577,-.9728,1.0401;-1.2833,-1.6227,.7699;-2.0355,.5498,-1.2822;-1.3263,.032,-1.719;-.2438,.7498,2.185;-.9291,.1152,1.856;-.5246,1.0225,3.0635;1.9929,-.6578,1.21;2.1452,-.1031,.4274;1.3118,-.1677,1.7055;.2552,-2.4258,.0718;.5277,-3.3349,.2281;.9374,-1.8611,.5025; 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 1721 GEPOL Volume 925.9716 GEPOL Surface-area 720.8481 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30802859 509.54388110 -1119.85190970 -1856.55254599 736.70063629 -0.06420260 -1216.75167577 606.44364717 2.00637220 39.999984166081 39.999984166081 79.999968332163 -40.084429795922 -3.576229089641 -43.660658885563 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3551 -530.3329 -530.2869 -530.2275 -530.0010 -529.8563 -529.8077 -529.8009 -30.6133 -30.2991 -30.2591 -30.0264 -29.9511 -29.7309 -29.6746 -29.3599 -16.4790 -16.2303 -16.0968 -15.9177 -15.7054 -15.6044 -15.5732 -15.5112 -13.5033 -12.8338 -12.7248 -12.5936 -12.0775 -11.9939 -11.9342 -11.3204 -10.3136 -10.1891 -10.1275 -10.0965 -9.9374 -9.8563 -9.7735 -9.6794 2.7850 4.1665 4.3861 4.8584 5.5476 6.3485 6.5513 7.2629 8.2096 8.4842 8.7586 8.8275 9.0425 9.4739 9.5248 9.7111 22.4387 22.5891 23.1599 23.3573 23.9563 24.0568 24.2707 24.4316 25.1141 25.3809 25.7041 26.1049 26.5016 27.0241 27.2706 27.4604 27.7347 28.4762 28.8942 29.2735 29.4212 29.7453 30.0882 30.4673 30.9319 31.1731 31.6728 31.7419 32.0368 33.0803 33.4896 34.0473 34.4822 34.5498 35.9203 37.4980 38.1984 38.6911 39.2269 40.4465 45.0795 47.9186 48.1432 48.2181 48.2624 48.2900 48.3761 48.4365 48.5063 48.5658 48.6697 48.6946 48.7109 48.8706 48.8968 48.9749 49.0392 49.2025 49.3441 49.4849 49.8499 50.4792 51.1319 51.7937 52.9191 53.3385 53.5729 54.2762 54.4169 54.7270 55.4979 55.7556 67.7653 68.4096 69.1243 69.1905 69.5112 70.0136 70.1543 70.5466 73.1513 73.8096 74.1121 74.2156 74.4554 74.6409 74.8666 75.1295 685.4078 691.2066 691.8257 692.5074 694.4527 694.9727 695.1596 696.4171 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897930 0.468953 0.468810 0.447239 0.446717 -0.896762 0.471408 -0.939221 0.448659 0.471952 0.449355 -0.940864 0.450884 -0.938887 0.444575 -0.900420 0.467022 0.471179 -0.928513 0.452021 0.455301 -0.900309 0.467190 0.461642 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8979 0.5310 0.5312 0.5528 0.5533 8.8968 0.5286 8.9392 0.5513 0.5280 0.5506 8.9409 0.5491 8.9389 0.5554 8.9004 0.5330 0.5288 8.9285 0.5480 0.5447 8.9003 0.5328 0.5384 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8979 0.4690 0.4688 0.4472 0.4467 -0.8968 0.4714 -0.9392 0.4487 0.4720 0.4494 -0.9409 0.4509 -0.9389 0.4446 -0.9004 0.4670 0.4712 -0.9285 0.4520 0.4553 -0.9003 0.4672 0.4616 1.6798 0.8015 0.7659 0.8281 0.8181 1.6843 0.7637 1.5993 0.8195 0.7979 0.8214 1.6035 0.8182 1.5976 0.8313 1.6842 0.8081 0.7638 1.6167 0.8140 0.8129 1.6754 0.7672 0.8128 1.6798 0.8015 0.7659 0.8281 0.8181 1.6843 0.7637 1.5993 0.8195 0.7979 0.8214 1.6035 0.8182 1.5976 0.8313 1.6842 0.8081 0.7638 1.6167 0.8140 0.8129 1.6754 0.7672 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6540 0.7636 0.1255 0.1038 0.1426 0.6755 0.1544 0.7189 0.7614 0.6480 0.7070 0.6959 0.1526 0.1129 0.1459 0.6995 0.1812 0.1189 0.6794 0.6239 0.7612 0.1155 0.7111 0.6981 0.1657 0.7649 0.6433 0 1 0 2 0 10 0 19 1 5 3 11 3 13 4 13 5 6 5 9 7 8 7 10 7 14 8 21 9 15 11 12 11 16 12 21 13 14 15 16 15 17 15 20 18 19 18 20 18 23 21 22 21 23 -0.009605614 -610.242564902936 1.49721 0.26424 1.76145 1.74503 0.27846 2.02349 1.37076 0.24280 1.61356 3.13063 7.95742 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8568,1.0027,-1.1397;1.1805,1.6052,-.7597;2.4726,1.5682,-1.6176;-2.0982,-.4432,.2256;-1.5629,1.3073,-.9067;-.2059,2.3704,.0106;-.1772,3.3114,.2085;.1264,-.8694,-2.3095;.1638,-1.5337,-1.5992;-.2285,1.9087,.8779;.7846,-.2045,-2.0315;-1.9549,-.9717,1.0402;-1.2804,-1.6208,.7694;-2.0381,.5488,-1.2816;-1.3304,.0331,-1.7227;-.2442,.7523,2.1881;-.9281,.1168,1.857;-.529,1.0244,3.0659;1.992,-.6546,1.2078;2.1436,-.1,.4243;1.312,-.1659,1.7058;.2579,-2.4236,.07;.5314,-3.3328,.2243;.9394,-1.8577,.5009; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.6490301401 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 3.345e-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 0.009 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8568,1.0027,-1.1397;1.1805,1.6052,-.7597;2.4726,1.5682,-1.6176;-2.0982,-.4432,.2256;-1.5629,1.3073,-.9067;-.2059,2.3704,.0106;-.1772,3.3114,.2085;.1264,-.8694,-2.3095;.1638,-1.5337,-1.5992;-.2285,1.9087,.8779;.7846,-.2045,-2.0315;-1.9549,-.9717,1.0402;-1.2804,-1.6208,.7694;-2.0381,.5488,-1.2816;-1.3304,.0331,-1.7227;-.2442,.7523,2.1881;-.9281,.1168,1.857;-.529,1.0244,3.0659;1.992,-.6546,1.2078;2.1436,-.1,.4243;1.312,-.1659,1.7058;.2579,-2.4236,.07;.5314,-3.3328,.2243;.9394,-1.8577,.5009; 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 1727 GEPOL Volume 925.6351 GEPOL Surface-area 720.4491 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30812818 509.64903014 -1119.95715832 -1856.77944376 736.82228544 -0.06417072 -1216.74163176 606.43350358 2.00638920 39.999989710874 39.999989710874 79.999979421748 -40.083288884937 -3.576252877358 -43.659541762294 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3514 -530.3296 -530.2868 -530.2234 -529.9968 -529.8575 -529.8069 -529.8034 -30.6088 -30.2937 -30.2509 -30.0231 -29.9442 -29.7245 -29.6696 -29.3563 -16.4726 -16.2187 -16.0961 -15.9035 -15.7067 -15.6015 -15.5752 -15.5117 -13.5031 -12.8300 -12.7270 -12.5910 -12.0756 -11.9879 -11.9331 -11.3148 -10.3106 -10.1802 -10.1265 -10.0956 -9.9345 -9.8578 -9.7736 -9.6749 2.7870 4.1687 4.3827 4.8595 5.5479 6.3531 6.5484 7.2628 8.2002 8.4921 8.7614 8.8323 9.0314 9.4783 9.5209 9.7084 22.4293 22.5781 23.1579 23.3577 23.9595 24.0628 24.2693 24.4308 25.1140 25.3693 25.6995 26.0980 26.4956 27.0095 27.2639 27.4669 27.7314 28.4844 28.9017 29.2817 29.4350 29.7509 30.0646 30.4818 30.9518 31.1707 31.6716 31.7443 32.0284 33.0588 33.4836 34.0557 34.4958 34.5595 35.9308 37.4872 38.1763 38.6687 39.2171 40.4530 45.0779 47.9258 48.1410 48.2207 48.2654 48.2970 48.3700 48.4392 48.5129 48.5734 48.6702 48.6986 48.7153 48.8695 48.8959 48.9755 49.0440 49.2052 49.3441 49.4826 49.8528 50.4857 51.1393 51.7791 52.9153 53.3358 53.5750 54.2799 54.4203 54.7246 55.4757 55.7466 67.7620 68.4047 69.1094 69.1883 69.5118 70.0032 70.1466 70.5453 73.1351 73.8012 74.1002 74.2365 74.4171 74.6326 74.8690 75.1233 685.4049 691.2256 691.8161 692.4908 694.4574 694.9896 695.1439 696.4205 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897524 0.468911 0.468754 0.447333 0.446744 -0.896452 0.471300 -0.939332 0.448770 0.471980 0.449227 -0.941027 0.450904 -0.938955 0.444579 -0.900360 0.466940 0.471169 -0.928954 0.452211 0.455242 -0.900308 0.467167 0.461680 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8975 0.5311 0.5312 0.5527 0.5533 8.8965 0.5287 8.9393 0.5512 0.5280 0.5508 8.9410 0.5491 8.9390 0.5554 8.9004 0.5331 0.5288 8.9290 0.5478 0.5448 8.9003 0.5328 0.5383 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8975 0.4689 0.4688 0.4473 0.4467 -0.8965 0.4713 -0.9393 0.4488 0.4720 0.4492 -0.9410 0.4509 -0.9390 0.4446 -0.9004 0.4669 0.4712 -0.9290 0.4522 0.4552 -0.9003 0.4672 0.4617 1.6808 0.8014 0.7659 0.8280 0.8181 1.6849 0.7637 1.5991 0.8195 0.7979 0.8214 1.6032 0.8182 1.5975 0.8312 1.6842 0.8081 0.7639 1.6163 0.8141 0.8130 1.6756 0.7673 0.8128 1.6808 0.8014 0.7659 0.8280 0.8181 1.6849 0.7637 1.5991 0.8195 0.7979 0.8214 1.6032 0.8182 1.5975 0.8312 1.6842 0.8081 0.7639 1.6163 0.8141 0.8130 1.6756 0.7673 0.8128 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6537 0.7637 0.1249 0.1054 0.1430 0.6755 0.1544 0.7187 0.7615 0.6478 0.7064 0.6964 0.1525 0.1134 0.1461 0.6995 0.1810 0.1189 0.6796 0.6241 0.7613 0.1151 0.7096 0.6985 0.1662 0.7649 0.6428 0 1 0 2 0 10 0 19 1 5 3 11 3 13 4 13 5 6 5 9 7 8 7 10 7 14 8 21 9 15 11 12 11 16 12 21 13 14 15 16 15 17 15 20 18 19 18 20 18 23 21 22 21 23 -0.009607718 -610.242575717192 1.50926 0.26468 1.77394 1.75353 0.27937 2.03289 1.37398 0.24255 1.61653 3.14527 7.99463 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8568,1.0027,-1.1397;1.1805,1.6052,-.7597;2.4726,1.5682,-1.6176;-2.0982,-.4432,.2256;-1.5629,1.3073,-.9067;-.2059,2.3704,.0106;-.1772,3.3114,.2085;.1264,-.8694,-2.3095;.1638,-1.5337,-1.5992;-.2285,1.9087,.8779;.7846,-.2045,-2.0315;-1.9549,-.9717,1.0402;-1.2804,-1.6208,.7694;-2.0381,.5488,-1.2816;-1.3304,.0331,-1.7227;-.2442,.7523,2.1881;-.9281,.1168,1.857;-.529,1.0244,3.0659;1.992,-.6546,1.2078;2.1436,-.1,.4243;1.312,-.1659,1.7058;.2579,-2.4236,.07;.5314,-3.3328,.2243;.9394,-1.8577,.5009; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.6490301401 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 3.345e-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 0.010 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.8568,1.0027,-1.1397;1.1805,1.6052,-.7597;2.4726,1.5682,-1.6176;-2.0982,-.4432,.2256;-1.5629,1.3073,-.9067;-.2059,2.3704,.0106;-.1772,3.3114,.2085;.1264,-.8694,-2.3095;.1638,-1.5337,-1.5992;-.2285,1.9087,.8779;.7846,-.2045,-2.0315;-1.9549,-.9717,1.0402;-1.2804,-1.6208,.7694;-2.0381,.5488,-1.2816;-1.3304,.0331,-1.7227;-.2442,.7523,2.1881;-.9281,.1168,1.857;-.529,1.0244,3.0659;1.992,-.6546,1.2078;2.1436,-.1,.4243;1.312,-.1659,1.7058;.2579,-2.4236,.07;.5314,-3.3328,.2243;.9394,-1.8577,.5009; 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 1727 GEPOL Volume 925.6351 GEPOL Surface-area 720.4491 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30816164 509.64903014 -1119.95719178 -1856.78159970 736.82440792 -0.06416996 -1216.74383868 606.43567704 2.00638565 39.999989711712 39.999989711712 79.999979423425 -40.083350776196 -3.576255024727 -43.659605800923 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3570 -530.3331 -530.2970 -530.2254 -529.9966 -529.8540 -529.8115 -529.8008 -30.6106 -30.2951 -30.2535 -30.0237 -29.9459 -29.7248 -29.6705 -29.3565 -16.4745 -16.2206 -16.0970 -15.9054 -15.7069 -15.6027 -15.5749 -15.5119 -13.5044 -12.8308 -12.7286 -12.5913 -12.0756 -11.9893 -11.9338 -11.3158 -10.3125 -10.1826 -10.1284 -10.0973 -9.9344 -9.8569 -9.7743 -9.6752 2.7862 4.1682 4.3815 4.8590 5.5475 6.3523 6.5478 7.2623 8.1989 8.4915 8.7605 8.8321 9.0305 9.4780 9.5203 9.7077 22.4288 22.5775 23.1574 23.3575 23.9594 24.0621 24.2688 24.4300 25.1143 25.3687 25.6980 26.0975 26.4950 27.0087 27.2630 27.4666 27.7309 28.4839 28.9012 29.2810 29.4337 29.7500 30.0633 30.4805 30.9506 31.1695 31.6712 31.7434 32.0267 33.0567 33.4830 34.0547 34.4949 34.5591 35.9294 37.4864 38.1752 38.6681 39.2167 40.4526 45.0768 47.9252 48.1407 48.2194 48.2645 48.2961 48.3679 48.4382 48.5124 48.5727 48.6696 48.6973 48.7136 48.8688 48.8957 48.9752 49.0425 49.2056 49.3438 49.4822 49.8534 50.4851 51.1381 51.7782 52.9141 53.3349 53.5747 54.2784 54.4195 54.7243 55.4742 55.7458 67.7616 68.4047 69.1085 69.1865 69.5113 70.0020 70.1458 70.5443 73.1330 73.8007 74.0990 74.2361 74.4165 74.6321 74.8682 75.1229 685.4022 691.2221 691.8121 692.4905 694.4534 694.9894 695.1414 696.4205 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897664 0.468956 0.468810 0.447310 0.446727 -0.896524 0.471348 -0.939369 0.448805 0.472013 0.449238 -0.940965 0.450882 -0.938902 0.444576 -0.900419 0.466949 0.471183 -0.928975 0.452249 0.455247 -0.900349 0.467182 0.461692 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8977 0.5310 0.5312 0.5527 0.5533 8.8965 0.5287 8.9394 0.5512 0.5280 0.5508 8.9410 0.5491 8.9389 0.5554 8.9004 0.5331 0.5288 8.9290 0.5478 0.5448 8.9003 0.5328 0.5383 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8977 0.4690 0.4688 0.4473 0.4467 -0.8965 0.4713 -0.9394 0.4488 0.4720 0.4492 -0.9410 0.4509 -0.9389 0.4446 -0.9004 0.4669 0.4712 -0.9290 0.4522 0.4552 -0.9003 0.4672 0.4617 1.6807 0.8013 0.7659 0.8281 0.8181 1.6848 0.7637 1.5990 0.8195 0.7979 0.8213 1.6033 0.8183 1.5976 0.8312 1.6841 0.8081 0.7638 1.6163 0.8141 0.8130 1.6755 0.7673 0.8128 1.6807 0.8013 0.7659 0.8281 0.8181 1.6848 0.7637 1.5990 0.8195 0.7979 0.8213 1.6033 0.8183 1.5976 0.8312 1.6841 0.8081 0.7638 1.6163 0.8141 0.8130 1.6755 0.7673 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6536 0.7637 0.1248 0.1055 0.1430 0.6755 0.1544 0.7188 0.7615 0.6477 0.7063 0.6965 0.1524 0.1135 0.1461 0.6995 0.1810 0.1189 0.6796 0.6241 0.7612 0.1150 0.7095 0.6985 0.1662 0.7649 0.6427 0 1 0 2 0 10 0 19 1 5 3 11 3 13 4 13 5 6 5 9 7 8 7 10 7 14 8 21 9 15 11 12 11 16 12 21 13 14 15 16 15 17 15 20 18 19 18 20 18 23 21 22 21 23 -0.009607718 -610.242609183972 1.50926 0.26448 1.77374 1.75353 0.27942 2.03295 1.37398 0.24244 1.61642 3.14513 7.99429