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:.9785,-1.3733,-1.6397;1.3122,-2.0971,-2.1787;.8875,-1.7315,-.7286;-2.1176,.2001,-.5425;3.3121,.8899,-1.3772;-1.0149,-2.2726,1.2587;1.635,.3427,1.7655;2.082,.5562,.9291;-1.2323,.3592,-2.0902;-.7518,1.1795,-1.8627;.8188,.8839,1.7401;-.5499,-.3295,-2.0136;2.4611,.8179,-.9337;2.0398,.0042,-1.2823;-2.5115,.2122,.3555;-2.3564,-.6848,.7166;-1.9902,-2.327,1.3374;-2.2595,-2.8762,.5934;.2698,2.5546,-1.1667;-.07,2.461,-.2594;1.1036,2.0494,-1.1525;.7017,-2.0341,.9815;1.2745,-2.7274,1.3249;1.0544,-1.183,1.3508;-.6605,1.8122,1.4162;-1.386,1.2186,1.0908;-1.0548,2.3736,2.0913; 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 614.7346311679 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 3.251e-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:.9785,-1.3733,-1.6397;1.3122,-2.0971,-2.1787;.8875,-1.7315,-.7286;-2.1176,.2001,-.5425;3.3121,.8899,-1.3772;-1.0149,-2.2726,1.2587;1.635,.3427,1.7655;2.082,.5562,.9291;-1.2323,.3592,-2.0902;-.7518,1.1795,-1.8627;.8188,.8839,1.7401;-.5499,-.3295,-2.0136;2.4611,.8179,-.9337;2.0398,.0042,-1.2823;-2.5115,.2122,.3555;-2.3564,-.6848,.7166;-1.9902,-2.327,1.3374;-2.2595,-2.8762,.5934;.2698,2.5546,-1.1667;-.07,2.461,-.2594;1.1036,2.0494,-1.1525;.7017,-2.0341,.9815;1.2745,-2.7274,1.3249;1.0544,-1.183,1.3508;-.6605,1.8122,1.4162;-1.386,1.2186,1.0908;-1.0548,2.3736,2.0913; 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 1947 GEPOL Volume 1039.4334 GEPOL Surface-area 814.3170 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59709762 614.73463117 -1301.33172879 -2171.69309502 870.36136623 -0.07738112 -1368.85864944 682.26155182 2.00635467 44.999980301957 44.999980301957 89.999960603914 -45.099206084885 -4.024634718099 -49.123840802984 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 -530.4369 -530.3856 -530.3128 -530.2013 -530.0262 -529.9406 -529.7754 -529.7724 -529.6972 -30.6624 -30.3272 -30.2850 -30.1012 -30.0052 -29.8140 -29.6617 -29.5635 -29.2840 -16.4851 -16.1928 -16.0856 -15.9710 -15.8741 -15.7484 -15.6534 -15.5496 -15.4903 -13.5725 -13.0495 -12.8663 -12.5404 -12.2709 -12.0008 -11.8649 -11.7667 -11.2631 -10.3430 -10.2431 -10.1536 -10.0989 -9.9007 -9.8874 -9.7917 -9.7446 -9.6357 2.7781 4.0872 4.1755 4.8480 4.9488 5.7020 6.4844 6.6589 7.3907 8.0682 8.3859 8.7563 8.9586 9.0698 9.4328 9.6677 9.9822 10.0243 22.1613 22.7483 23.0013 23.3425 23.6490 23.7648 24.0554 24.3302 24.5936 24.9332 25.3654 25.8870 25.9283 26.3806 26.5700 27.0361 27.1830 27.4452 27.7846 27.9030 28.5128 28.8630 28.9677 29.6060 30.2765 30.4134 30.9526 31.1822 31.5910 31.6888 32.0270 32.1988 32.3912 32.9243 33.3413 33.6281 33.8718 34.1875 35.3731 35.9360 37.5251 37.9780 39.0837 40.0318 40.1002 46.1062 47.4475 48.0134 48.1879 48.2392 48.2975 48.3329 48.3623 48.4360 48.5439 48.5571 48.6428 48.6839 48.7035 48.7835 48.8397 48.9355 48.9938 49.0442 49.1666 49.2559 49.5358 49.5574 49.8873 50.4160 51.4484 52.0429 52.2017 53.3254 53.7102 54.1204 54.2934 54.4450 54.7647 55.3728 55.9985 67.9341 68.7009 68.8244 69.2654 69.5349 69.6763 70.2120 70.4239 71.4264 73.2967 73.9415 74.1987 74.3113 74.7026 75.1327 75.4211 75.6007 75.7693 686.2806 688.9437 691.8538 693.1933 693.3356 694.7896 695.2876 696.1672 696.7410 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 -0.894371 0.471908 0.474098 0.447108 0.469638 0.464818 -0.937336 0.452030 -0.940965 0.442131 0.459424 0.449725 -0.895946 0.468332 -0.955060 0.448711 -0.913796 0.456941 -0.941681 0.447314 0.449384 -0.896712 0.472723 0.472818 -0.904691 0.466634 0.466823 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 8.8944 0.5281 0.5259 0.5529 0.5304 0.5352 8.9373 0.5480 8.9410 0.5579 0.5406 0.5503 8.8959 0.5317 8.9551 0.5513 8.9138 0.5431 8.9417 0.5527 0.5506 8.8967 0.5273 0.5272 8.9047 0.5334 0.5332 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 -0.8944 0.4719 0.4741 0.4471 0.4696 0.4648 -0.9373 0.4520 -0.9410 0.4421 0.4594 0.4497 -0.8959 0.4683 -0.9551 0.4487 -0.9138 0.4569 -0.9417 0.4473 0.4494 -0.8967 0.4727 0.4728 -0.9047 0.4666 0.4668 1.6917 0.7630 0.7958 0.8281 0.7653 0.8065 1.6121 0.8148 1.5953 0.8321 0.8131 0.8182 1.6825 0.8015 1.5832 0.8273 1.6275 0.7754 1.5938 0.8213 0.8208 1.6975 0.7613 0.8029 1.6758 0.8099 0.7672 1.6917 0.7630 0.7958 0.8281 0.7653 0.8065 1.6121 0.8148 1.5953 0.8321 0.8131 0.8182 1.6825 0.8015 1.5832 0.8273 1.6275 0.7754 1.5938 0.8213 0.8208 1.6975 0.7613 0.8029 1.6758 0.8099 0.7672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7610 0.6462 0.1102 0.1398 0.1461 0.1559 0.6722 0.7628 0.6710 0.1340 0.7063 0.6767 0.1849 0.1083 0.6872 0.7079 0.1465 0.1369 0.6564 0.1221 0.6761 0.1863 0.1516 0.7766 0.7056 0.6988 0.1157 0.7598 0.6158 0.6199 0.7647 0 1 0 2 0 11 0 13 2 21 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010763021 -686.524637805264 2.51419 0.47692 2.99111 -2.34277 -0.42359 -2.76636 -0.29408 0.09833 -0.19575 4.07894 10.36785 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:.9775,-1.3713,-1.6374;1.319,-2.0919,-2.1761;.8832,-1.7316,-.7275;-2.119,.2019,-.5453;3.3139,.8847,-1.3742;-1.015,-2.2701,1.2636;1.6353,.3399,1.7646;2.0823,.5553,.9283;-1.2325,.3595,-2.0919;-.7518,1.1793,-1.8606;.8194,.8818,1.7396;-.5514,-.3301,-2.0121;2.4626,.8166,-.9315;2.0353,.0086,-1.2858;-2.5104,.2136,.3542;-2.3575,-.6855,.7109;-1.9906,-2.3228,1.3396;-2.2577,-2.8763,.5991;.2687,2.5556,-1.166;-.0701,2.4601,-.2588;1.1022,2.0501,-1.1523;.7012,-2.0347,.9804;1.2776,-2.7271,1.3202;1.0533,-1.1821,1.3484;-.6605,1.8095,1.4142;-1.3856,1.2132,1.0925;-1.054,2.3728,2.0876; 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 614.9270925594 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 3.242e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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" 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:.9775,-1.3713,-1.6374;1.319,-2.0919,-2.1761;.8832,-1.7316,-.7275;-2.119,.2019,-.5453;3.3139,.8847,-1.3742;-1.015,-2.2701,1.2636;1.6353,.3399,1.7646;2.0823,.5553,.9283;-1.2325,.3595,-2.0919;-.7518,1.1793,-1.8606;.8194,.8818,1.7396;-.5514,-.3301,-2.0121;2.4626,.8166,-.9315;2.0353,.0086,-1.2858;-2.5104,.2136,.3542;-2.3575,-.6855,.7109;-1.9906,-2.3228,1.3396;-2.2577,-2.8763,.5991;.2687,2.5556,-1.166;-.0701,2.4601,-.2588;1.1022,2.0501,-1.1523;.7012,-2.0347,.9804;1.2776,-2.7271,1.3202;1.0533,-1.1821,1.3484;-.6605,1.8095,1.4142;-1.3856,1.2132,1.0925;-1.054,2.3728,2.0876; 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 1945 GEPOL Volume 1039.1457 GEPOL Surface-area 813.8511 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59717336 614.92709256 -1301.52426592 -2172.07234888 870.54808296 -0.07734963 -1368.86260894 682.26543558 2.00634905 44.999979035436 44.999979035436 89.999958070872 -45.099604411312 -4.024774474151 -49.124378885463 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 -530.4306 -530.3874 -530.3053 -530.1905 -530.0319 -529.9446 -529.7822 -529.7743 -529.7012 -30.6621 -30.3261 -30.2853 -30.1017 -30.0102 -29.8151 -29.6615 -29.5667 -29.2843 -16.4816 -16.1944 -16.0852 -15.9736 -15.8798 -15.7467 -15.6511 -15.5482 -15.4864 -13.5742 -13.0510 -12.8693 -12.5423 -12.2757 -12.0021 -11.8670 -11.7673 -11.2643 -10.3441 -10.2425 -10.1485 -10.0950 -9.9010 -9.8903 -9.7913 -9.7478 -9.6377 2.7799 4.0897 4.1809 4.8499 4.9532 5.7036 6.4897 6.6608 7.3982 8.0730 8.3914 8.7627 8.9621 9.0675 9.4327 9.6766 9.9840 10.0348 22.1556 22.7392 22.9973 23.3367 23.6469 23.7596 24.0569 24.3275 24.5940 24.9247 25.3625 25.8856 25.9269 26.3828 26.5722 27.0468 27.1762 27.4490 27.7834 27.9096 28.5137 28.8657 28.9692 29.5945 30.2925 30.4243 30.9641 31.1782 31.6018 31.6949 32.0248 32.2120 32.3963 32.9396 33.3539 33.6288 33.8857 34.1997 35.3794 35.9447 37.5180 37.9791 39.0816 40.0428 40.1147 46.1137 47.4460 48.0157 48.1859 48.2417 48.2961 48.3335 48.3622 48.4361 48.5392 48.5528 48.6419 48.6839 48.7021 48.7805 48.8362 48.9378 48.9963 49.0473 49.1620 49.2597 49.5353 49.5594 49.8805 50.4080 51.4466 52.0398 52.1922 53.3174 53.7041 54.1162 54.2938 54.4500 54.7678 55.3712 56.0022 67.9442 68.7100 68.8292 69.2719 69.5494 69.6743 70.2356 70.4264 71.4300 73.2965 73.9700 74.2183 74.3230 74.7050 75.1301 75.4150 75.6326 75.7937 686.2858 688.9441 691.8721 693.2168 693.3295 694.7988 695.2869 696.1919 696.7561 -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 -0.894529 0.471941 0.474111 0.447087 0.469533 0.464882 -0.937343 0.452129 -0.940942 0.442080 0.459451 0.449788 -0.896067 0.468323 -0.955069 0.448873 -0.913821 0.457007 -0.941513 0.447421 0.449281 -0.896810 0.472672 0.472851 -0.904779 0.466756 0.466686 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 8.8945 0.5281 0.5259 0.5529 0.5305 0.5351 8.9373 0.5479 8.9409 0.5579 0.5405 0.5502 8.8961 0.5317 8.9551 0.5511 8.9138 0.5430 8.9415 0.5526 0.5507 8.8968 0.5273 0.5271 8.9048 0.5332 0.5333 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 -0.8945 0.4719 0.4741 0.4471 0.4695 0.4649 -0.9373 0.4521 -0.9409 0.4421 0.4595 0.4498 -0.8961 0.4683 -0.9551 0.4489 -0.9138 0.4570 -0.9415 0.4474 0.4493 -0.8968 0.4727 0.4729 -0.9048 0.4668 0.4667 1.6916 0.7629 0.7958 0.8281 0.7654 0.8064 1.6124 0.8148 1.5954 0.8321 0.8130 0.8182 1.6824 0.8015 1.5833 0.8271 1.6276 0.7753 1.5940 0.8213 0.8208 1.6975 0.7614 0.8028 1.6757 0.8098 0.7673 1.6916 0.7629 0.7958 0.8281 0.7654 0.8064 1.6124 0.8148 1.5954 0.8321 0.8130 0.8182 1.6824 0.8015 1.5833 0.8271 1.6276 0.7753 1.5940 0.8213 0.8208 1.6975 0.7614 0.8028 1.6757 0.8098 0.7673 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7610 0.6458 0.1102 0.1400 0.1465 0.1561 0.6721 0.7629 0.6710 0.1340 0.7059 0.6767 0.1854 0.1087 0.6871 0.7078 0.1466 0.1368 0.6562 0.1216 0.6758 0.1867 0.1517 0.7765 0.7053 0.6993 0.1160 0.7598 0.6152 0.6194 0.7648 0 1 0 2 0 11 0 13 2 21 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010771031 -686.524654341651 2.51499 0.47537 2.99035 -2.34630 -0.42366 -2.76996 -0.29558 0.09912 -0.19646 4.08087 10.37274 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:.9775,-1.3713,-1.6374;1.319,-2.0919,-2.1761;.8832,-1.7316,-.7275;-2.119,.2019,-.5453;3.3139,.8847,-1.3742;-1.015,-2.2701,1.2636;1.6353,.3399,1.7646;2.0823,.5553,.9283;-1.2325,.3595,-2.0919;-.7518,1.1793,-1.8606;.8194,.8818,1.7396;-.5514,-.3301,-2.0121;2.4626,.8166,-.9315;2.0353,.0086,-1.2858;-2.5104,.2136,.3542;-2.3575,-.6855,.7109;-1.9906,-2.3228,1.3396;-2.2577,-2.8763,.5991;.2687,2.5556,-1.166;-.0701,2.4601,-.2588;1.1022,2.0501,-1.1523;.7012,-2.0347,.9804;1.2776,-2.7271,1.3202;1.0533,-1.1821,1.3484;-.6605,1.8095,1.4142;-1.3856,1.2132,1.0925;-1.054,2.3728,2.0876; 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 614.9270925594 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 3.242e-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 0.013 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9775,-1.3713,-1.6374;1.319,-2.0919,-2.1761;.8832,-1.7316,-.7275;-2.119,.2019,-.5453;3.3139,.8847,-1.3742;-1.015,-2.2701,1.2636;1.6353,.3399,1.7646;2.0823,.5553,.9283;-1.2325,.3595,-2.0919;-.7518,1.1793,-1.8606;.8194,.8818,1.7396;-.5514,-.3301,-2.0121;2.4626,.8166,-.9315;2.0353,.0086,-1.2858;-2.5104,.2136,.3542;-2.3575,-.6855,.7109;-1.9906,-2.3228,1.3396;-2.2577,-2.8763,.5991;.2687,2.5556,-1.166;-.0701,2.4601,-.2588;1.1022,2.0501,-1.1523;.7012,-2.0347,.9804;1.2776,-2.7271,1.3202;1.0533,-1.1821,1.3484;-.6605,1.8095,1.4142;-1.3856,1.2132,1.0925;-1.054,2.3728,2.0876; 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 1945 GEPOL Volume 1039.1457 GEPOL Surface-area 813.8511 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59717488 614.92709256 -1301.52426744 -2172.07174245 870.54747501 -0.07734162 -1368.86182942 682.26465454 2.00635020 44.999979036557 44.999979036557 89.999958073114 -45.099619738007 -4.024778687827 -49.124398425834 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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48.3607 48.4362 48.5396 48.5534 48.6420 48.6840 48.7022 48.7806 48.8383 48.9379 48.9953 49.0471 49.1630 49.2596 49.5360 49.5601 49.8803 50.4080 51.4470 52.0398 52.1919 53.3172 53.7042 54.1162 54.2937 54.4497 54.7682 55.3716 56.0028 67.9445 68.7115 68.8290 69.2722 69.5497 69.6739 70.2357 70.4261 71.4299 73.2971 73.9704 74.2189 74.3228 74.7056 75.1300 75.4148 75.6322 75.7931 686.2856 688.9467 691.8720 693.2165 693.3329 694.7995 695.2881 696.1895 696.7562 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 -0.894488 0.471907 0.474130 0.447102 0.469527 0.464831 -0.937347 0.452136 -0.941003 0.442080 0.459451 0.449819 -0.896092 0.468335 -0.955071 0.448846 -0.913672 0.456972 -0.941440 0.447412 0.449239 -0.896948 0.472714 0.472892 -0.904796 0.466771 0.466696 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 8.8945 0.5281 0.5259 0.5529 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