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:1.2003,-2.0617,-.4986;.9693,-1.2941,-1.0662;.6102,-1.988,.2705;-2.3011,.8371,-.0215;2.6132,-1.3889,.3333;-2.3634,.1142,-2.9584;1.4012,.4864,2.3018;2.149,.0308,1.8628;-2.3942,-.8368,.1659;-2.0207,-1.1258,-.6757;1.0901,1.1257,1.632;-1.6995,-1.0584,.8246;3.3103,-.9473,.8687;3.6104,-1.6268,1.48;-2.1434,1.7833,-.2679;-2.8226,2.2942,.1826;-1.8397,.9218,-2.9611;-2.0567,1.3457,-2.1121;.7326,.2078,-1.9687;.7654,.8595,-1.2446;-.147,.35,-2.3667;-.3556,-1.467,1.8194;-.4341,-2.0512,2.5794;.2594,-.7363,2.0856;.5006,2.0304,.1883;-.4797,2.0359,.1015;.7851,2.9343,.0217; 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 604.0140479087 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 3.209e-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" 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:1.2003,-2.0617,-.4986;.9693,-1.2941,-1.0662;.6102,-1.988,.2705;-2.3011,.8371,-.0215;2.6132,-1.3889,.3333;-2.3634,.1142,-2.9584;1.4012,.4864,2.3018;2.149,.0308,1.8628;-2.3942,-.8368,.1659;-2.0207,-1.1258,-.6757;1.0901,1.1257,1.632;-1.6995,-1.0584,.8246;3.3103,-.9473,.8687;3.6104,-1.6268,1.48;-2.1434,1.7833,-.2679;-2.8226,2.2942,.1826;-1.8397,.9218,-2.9611;-2.0567,1.3457,-2.1121;.7326,.2078,-1.9687;.7654,.8595,-1.2446;-.147,.35,-2.3667;-.3556,-1.467,1.8194;-.4341,-2.0512,2.5794;.2594,-.7363,2.0856;.5006,2.0304,.1883;-.4797,2.0359,.1015;.7851,2.9343,.0217; 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 1959 GEPOL Volume 1047.4248 GEPOL Surface-area 837.1143 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58971661 604.01404791 -1290.60376452 -2149.94349364 859.33972912 -0.08098417 -1368.85896182 682.26924521 2.00633250 45.000158042045 45.000158042045 90.000316084089 -45.099281494653 -4.021618537028 -49.120900031681 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 -530.3454 -530.3317 -530.2661 -530.1646 -530.1569 -529.9714 -529.8157 -529.8038 -529.7408 -30.6162 -30.3493 -30.2503 -30.1253 -29.9748 -29.8495 -29.7448 -29.5107 -29.3560 -16.4155 -16.1544 -16.0817 -15.9450 -15.7769 -15.7549 -15.7106 -15.6567 -15.4919 -13.3542 -13.2648 -12.6588 -12.5081 -12.3261 -12.0312 -11.8855 -11.8035 -11.3408 -10.2348 -10.1941 -10.1554 -10.0805 -9.9949 -9.9166 -9.7887 -9.7563 -9.6901 2.5887 3.8231 4.1885 4.7077 4.9939 5.7941 6.0871 6.6691 7.1969 7.6721 8.3059 8.6536 8.7986 9.0871 9.4536 9.5421 9.9102 10.0109 22.2572 22.4801 22.6814 23.1542 23.3465 23.8502 23.9887 24.5181 24.6900 25.1136 25.5799 25.6921 25.9454 26.0254 26.2785 26.9102 27.1113 27.3234 27.5374 28.1804 28.6348 28.6446 28.7075 29.1393 30.0356 30.3712 30.7464 31.0219 31.2441 31.3974 31.8917 32.3539 32.7427 33.0458 33.2055 33.6411 34.0701 34.3734 34.4808 35.3533 36.4401 37.2288 38.8636 39.4073 39.6915 46.1894 47.3211 47.9559 48.0699 48.0757 48.3068 48.3608 48.3946 48.5076 48.5530 48.6050 48.6421 48.7070 48.7272 48.7633 48.8324 48.8763 48.9021 49.0719 49.1424 49.2879 49.3763 49.4534 49.6595 50.2100 50.7901 51.1920 52.0522 53.0312 53.4314 53.5967 54.0566 54.8731 55.0993 55.4189 55.9168 67.2249 68.1057 68.2969 68.9409 69.3462 69.8587 70.2049 70.4623 70.7584 73.2417 73.8511 74.1568 74.5458 74.6494 75.1127 75.2039 75.5436 75.8411 686.7756 688.2189 690.8410 692.0164 693.6391 694.8336 695.5717 696.0437 696.6762 -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 -0.948485 0.451411 0.446918 0.473047 0.450553 0.460744 -0.945451 0.447160 -0.914394 0.457489 0.456959 0.470339 -0.916349 0.456119 -0.901191 0.471079 -0.903206 0.456030 -0.941520 0.448139 0.444886 -0.904199 0.469415 0.466391 -0.895223 0.473731 0.469610 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 8.9485 0.5486 0.5531 0.5270 0.5494 0.5393 8.9455 0.5528 8.9144 0.5425 0.5430 0.5297 8.9163 0.5439 8.9012 0.5289 8.9032 0.5440 8.9415 0.5519 0.5551 8.9042 0.5306 0.5336 8.8952 0.5263 0.5304 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 -0.9485 0.4514 0.4469 0.4730 0.4506 0.4607 -0.9455 0.4472 -0.9144 0.4575 0.4570 0.4703 -0.9163 0.4561 -0.9012 0.4711 -0.9032 0.4560 -0.9415 0.4481 0.4449 -0.9042 0.4694 0.4664 -0.8952 0.4737 0.4696 1.5896 0.8236 0.8224 0.7990 0.8268 0.7729 1.6008 0.8271 1.6332 0.7798 0.8131 0.8034 1.6175 0.7760 1.6859 0.7640 1.6354 0.8123 1.5936 0.8215 0.8277 1.6770 0.7650 0.8109 1.6917 0.7976 0.7644 1.5896 0.8236 0.8224 0.7990 0.8268 0.7729 1.6008 0.8271 1.6332 0.7798 0.8131 0.8034 1.6175 0.7760 1.6859 0.7640 1.6354 0.8123 1.5936 0.8215 0.8277 1.6770 0.7650 0.8109 1.6917 0.7976 0.7644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6733 0.7048 0.1636 0.1516 0.1130 0.1708 0.6247 0.6620 0.7733 0.6799 0.6880 0.1866 0.1475 0.7676 0.6599 0.1264 0.1419 0.7779 0.7613 0.1119 0.1503 0.6988 0.1312 0.6976 0.6973 0.1230 0.7622 0.6201 0.6425 0.7628 0 1 0 2 0 4 1 18 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 23 7 12 8 9 8 11 10 24 11 21 12 13 14 15 14 17 14 25 16 17 16 20 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010600396 -686.521449500703 -1.91199 -0.47674 -2.38873 0.35270 0.29372 0.64642 1.35942 0.10499 1.46441 2.87548 7.30890 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:1.2014,-2.0596,-.4991;.9711,-1.29,-1.0637;.6101,-1.9855,.2692;-2.3,.8382,-.0232;2.6139,-1.3881,.3323;-2.3621,.1099,-2.9507;1.4006,.4845,2.302;2.1489,.0293,1.8628;-2.3943,-.8356,.1667;-2.0232,-1.1224,-.675;1.0896,1.1232,1.6312;-1.6991,-1.0612,.823;3.3106,-.9473,.8684;3.61,-1.6282,1.4784;-2.144,1.7849,-.2686;-2.8256,2.2953,.1796;-1.8392,.9176,-2.9583;-2.0554,1.3452,-2.1115;.7335,.2092,-1.9706;.7662,.8619,-1.2479;-.1475,.3474,-2.3651;-.3563,-1.4671,1.8183;-.4349,-2.0512,2.5786;.2569,-.735,2.0852;.5011,2.0293,.1884;-.4794,2.0372,.1018;.7867,2.9333,.0238; 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 604.1201043182 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 3.205e-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 0.012 sec Total time needed 0.023 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:1.2014,-2.0596,-.4991;.9711,-1.29,-1.0637;.6101,-1.9855,.2692;-2.3,.8382,-.0232;2.6139,-1.3881,.3323;-2.3621,.1099,-2.9507;1.4006,.4845,2.302;2.1489,.0293,1.8628;-2.3943,-.8356,.1667;-2.0232,-1.1224,-.675;1.0896,1.1232,1.6312;-1.6991,-1.0612,.823;3.3106,-.9473,.8684;3.61,-1.6282,1.4784;-2.144,1.7849,-.2686;-2.8256,2.2953,.1796;-1.8392,.9176,-2.9583;-2.0554,1.3452,-2.1115;.7335,.2092,-1.9706;.7662,.8619,-1.2479;-.1475,.3474,-2.3651;-.3563,-1.4671,1.8183;-.4349,-2.0512,2.5786;.2569,-.735,2.0852;.5011,2.0293,.1884;-.4794,2.0372,.1018;.7867,2.9333,.0238; 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 1960 GEPOL Volume 1047.2296 GEPOL Surface-area 836.9281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.58975647 604.12010432 -1290.70986079 -2150.14547919 859.43561840 -0.08108648 -1368.86672497 682.27696850 2.00632117 45.000157502788 45.000157502788 90.000315005577 -45.100240299197 -4.021729832786 -49.121970131983 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 -530.3441 -530.3351 -530.2667 -530.1602 -530.1571 -529.9709 -529.8177 -529.8008 -529.7411 -30.6174 -30.3501 -30.2540 -30.1321 -29.9773 -29.8544 -29.7483 -29.5126 -29.3591 -16.4172 -16.1548 -16.0800 -15.9514 -15.7771 -15.7547 -15.7109 -15.6528 -15.4932 -13.3562 -13.2665 -12.6619 -12.5098 -12.3294 -12.0347 -11.8917 -11.8061 -11.3427 -10.2344 -10.1948 -10.1563 -10.0818 -9.9970 -9.9172 -9.7887 -9.7575 -9.6901 2.5903 3.8236 4.1880 4.7093 4.9927 5.8049 6.0985 6.6697 7.2031 7.6759 8.3174 8.6566 8.8025 9.0934 9.4538 9.5475 9.9154 10.0168 22.2510 22.4812 22.6756 23.1502 23.3465 23.8489 23.9811 24.5187 24.6838 25.1191 25.5824 25.6918 25.9592 26.0259 26.2826 26.9155 27.1122 27.3201 27.5423 28.1857 28.6406 28.6486 28.7082 29.1438 30.0423 30.3735 30.7551 31.0304 31.2448 31.3931 31.9065 32.3497 32.7539 33.0535 33.2165 33.6406 34.0732 34.3780 34.4912 35.3625 36.4478 37.2310 38.8677 39.4291 39.6954 46.1925 47.3243 47.9577 48.0695 48.0713 48.3041 48.3566 48.3937 48.5047 48.5518 48.5992 48.6412 48.7063 48.7249 48.7614 48.8316 48.8771 48.9041 49.0720 49.1417 49.2871 49.3750 49.4520 49.6562 50.2045 50.7879 51.1857 52.0564 53.0257 53.4311 53.5931 54.0622 54.8751 55.1004 55.4287 55.9187 67.2356 68.1632 68.3089 68.9437 69.3544 69.8530 70.1958 70.4618 70.7788 73.2681 73.8357 74.1843 74.5670 74.6768 75.1027 75.2070 75.5296 75.8889 686.7796 688.2257 690.8530 692.0235 693.6466 694.8448 695.5809 696.0599 696.6852 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 -0.948410 0.451320 0.446867 0.472997 0.450590 0.460827 -0.945430 0.447124 -0.914532 0.457473 0.456959 0.470370 -0.916388 0.456098 -0.901237 0.471129 -0.903216 0.456009 -0.941542 0.448138 0.444988 -0.904257 0.469430 0.466457 -0.895096 0.473711 0.469622 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 8.9484 0.5487 0.5531 0.5270 0.5494 0.5392 8.9454 0.5529 8.9145 0.5425 0.5430 0.5296 8.9164 0.5439 8.9012 0.5289 8.9032 0.5440 8.9415 0.5519 0.5550 8.9043 0.5306 0.5335 8.8951 0.5263 0.5304 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 -0.9484 0.4513 0.4469 0.4730 0.4506 0.4608 -0.9454 0.4471 -0.9145 0.4575 0.4570 0.4704 -0.9164 0.4561 -0.9012 0.4711 -0.9032 0.4560 -0.9415 0.4481 0.4450 -0.9043 0.4694 0.4665 -0.8951 0.4737 0.4696 1.5898 0.8236 0.8224 0.7991 0.8268 0.7729 1.6009 0.8272 1.6330 0.7798 0.8131 0.8034 1.6174 0.7760 1.6858 0.7640 1.6355 0.8124 1.5936 0.8215 0.8277 1.6769 0.7650 0.8108 1.6919 0.7976 0.7644 1.5898 0.8236 0.8224 0.7991 0.8268 0.7729 1.6009 0.8272 1.6330 0.7798 0.8131 0.8034 1.6174 0.7760 1.6858 0.7640 1.6355 0.8124 1.5936 0.8215 0.8277 1.6769 0.7650 0.8108 1.6919 0.7976 0.7644 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6733 0.7049 0.1637 0.1517 0.1130 0.1708 0.6247 0.6619 0.7732 0.6799 0.6879 0.1868 0.1476 0.7676 0.6598 0.1265 0.1421 0.7780 0.7612 0.1121 0.1501 0.6988 0.1313 0.6977 0.6972 0.1229 0.7622 0.6199 0.6427 0.7628 0 1 0 2 0 4 1 18 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 23 7 12 8 9 8 11 10 24 11 21 12 13 14 15 14 17 14 25 16 17 16 20 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010604478 -686.521459473987 -1.91517 -0.47617 -2.39134 0.35578 0.29373 0.64951 1.36034 0.10521 1.46555 2.87893 7.31765 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:1.2014,-2.0596,-.4991;.9711,-1.29,-1.0637;.6101,-1.9855,.2692;-2.3,.8382,-.0232;2.6139,-1.3881,.3323;-2.3621,.1099,-2.9507;1.4006,.4845,2.302;2.1489,.0293,1.8628;-2.3943,-.8356,.1667;-2.0232,-1.1224,-.675;1.0896,1.1232,1.6312;-1.6991,-1.0612,.823;3.3106,-.9473,.8684;3.61,-1.6282,1.4784;-2.144,1.7849,-.2686;-2.8256,2.2953,.1796;-1.8392,.9176,-2.9583;-2.0554,1.3452,-2.1115;.7335,.2092,-1.9706;.7662,.8619,-1.2479;-.1475,.3474,-2.3651;-.3563,-1.4671,1.8183;-.4349,-2.0512,2.5786;.2569,-.735,2.0852;.5011,2.0293,.1884;-.4794,2.0372,.1018;.7867,2.9333,.0238; 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 604.1201043182 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 3.205e-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 0.009 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:1.2014,-2.0596,-.4991;.9711,-1.29,-1.0637;.6101,-1.9855,.2692;-2.3,.8382,-.0232;2.6139,-1.3881,.3323;-2.3621,.1099,-2.9507;1.4006,.4845,2.302;2.1489,.0293,1.8628;-2.3943,-.8356,.1667;-2.0232,-1.1224,-.675;1.0896,1.1232,1.6312;-1.6991,-1.0612,.823;3.3106,-.9473,.8684;3.61,-1.6282,1.4784;-2.144,1.7849,-.2686;-2.8256,2.2953,.1796;-1.8392,.9176,-2.9583;-2.0554,1.3452,-2.1115;.7335,.2092,-1.9706;.7662,.8619,-1.2479;-.1475,.3474,-2.3651;-.3563,-1.4671,1.8183;-.4349,-2.0512,2.5786;.2569,-.735,2.0852;.5011,2.0293,.1884;-.4794,2.0372,.1018;.7867,2.9333,.0238; 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 1960 GEPOL Volume 1047.2296 GEPOL Surface-area 836.9281 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58974013 604.12010432 -1290.70984445 -2150.14444589 859.43460144 -0.08108663 -1368.86567694 682.27593681 2.00632267 45.000157502745 45.000157502745 90.000315005490 -45.100210680287 -4.021728781457 -49.121939461744 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 -530.3454 -530.3361 -530.2670 -530.1561 -530.1521 -529.9694 -529.8188 -529.7978 -529.7409 -30.6172 -30.3501 -30.2534 -30.1307 -29.9769 -29.8534 -29.7475 -29.5124 -29.3586 -16.4175 -16.1547 -16.0800 -15.9498 -15.7763 -15.7543 -15.7104 -15.6527 -15.4923 -13.3557 -13.2667 -12.6612 -12.5092 -12.3289 -12.0344 -11.8915 -11.8053 -11.3424 -10.2348 -10.1948 -10.1564 -10.0800 -9.9954 -9.9168 -9.7889 -9.7562 -9.6900 2.5908 3.8239 4.1881 4.7094 4.9926 5.8054 6.0994 6.6696 7.2034 7.6764 8.3180 8.6568 8.8027 9.0941 9.4539 9.5476 9.9154 10.0172 22.2511 22.4814 22.6761 23.1510 23.3467 23.8491 23.9813 24.5187 24.6843 25.1194 25.5829 25.6920 25.9597 26.0269 26.2831 26.9158 27.1129 27.3205 27.5423 28.1863 28.6410 28.6491 28.7084 29.1444 30.0426 30.3738 30.7557 31.0306 31.2451 31.3932 31.9067 32.3497 32.7542 33.0544 33.2171 33.6409 34.0736 34.3780 34.4914 35.3632 36.4482 37.2315 38.8683 39.4294 39.6954 46.1930 47.3247 47.9586 48.0701 48.0721 48.3041 48.3565 48.3943 48.5050 48.5519 48.5995 48.6413 48.7067 48.7252 48.7621 48.8326 48.8775 48.9042 49.0728 49.1425 49.2873 49.3755 49.4525 49.6566 50.2048 50.7884 51.1858 52.0568 53.0263 53.4311 53.5930 54.0623 54.8757 55.1007 55.4291 55.9191 67.2367 68.1646 68.3095 68.9439 69.3549 69.8529 70.1956 70.4615 70.7791 73.2693 73.8354 74.1848 74.5679 74.6771 75.1025 75.2072 75.5294 75.8899 686.7810 688.2258 690.8552 692.0252 693.6473 694.8456 695.5815 696.0611 696.6853 -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 -0.948414 0.451314 0.446861 0.472990 0.450596 0.460802 -0.945443 0.447125 -0.914482 0.457465 0.456964 0.470350 -0.916373 0.456085 -0.901263 0.471134 -0.903181 0.456009 -0.941505 0.448121 0.444984 -0.904265 0.469428 0.466464 -0.895101 0.473706 0.469630 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 8.9484 0.5487 0.5531 0.5270 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