Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0625,1.9786,-.762;-.2911,1.9159,-.1513;-1.7542,2.4052,-.2422;2.0176,1.1734,-2.0773;-2.084,-1.3007,1.4924;-2.0602,-1.0806,.5375;-1.6575,-.5942,-1.1198;-2.2994,-.6824,-1.8339;-2.4784,-.5298,1.9096;-1.4802,.3759,-1.0269;2.4711,.682,-1.3824;1.9603,-.1555,-1.3079;.9824,-1.583,-.9799;.9845,-1.5147,-.0085;.0801,-1.2952,-1.2099;.5928,-.9342,1.7663;-.3779,-1.0991,1.7647;.9386,-1.387,2.5416;1.1231,1.6805,.8302;1.7002,1.4085,.087;.9263,.8388,1.279; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.4851133812 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 3.244e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0625,1.9786,-.762;-.2911,1.9159,-.1513;-1.7542,2.4052,-.2422;2.0176,1.1734,-2.0773;-2.084,-1.3007,1.4924;-2.0602,-1.0806,.5375;-1.6575,-.5942,-1.1198;-2.2994,-.6824,-1.8339;-2.4784,-.5298,1.9096;-1.4802,.3759,-1.0269;2.4711,.682,-1.3824;1.9603,-.1555,-1.3079;.9824,-1.583,-.9799;.9845,-1.5147,-.0085;.0801,-1.2952,-1.2099;.5928,-.9342,1.7663;-.3779,-1.0991,1.7647;.9386,-1.387,2.5416;1.1231,1.6805,.8302;1.7002,1.4085,.087;.9263,.8388,1.279; 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 1529 GEPOL Volume 819.6708 GEPOL Surface-area 660.7654 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01011734 393.48511338 -927.49523073 -1519.82151155 592.32628082 -0.06277604 -1064.66730590 530.65718856 2.00631845 34.999978874156 34.999978874156 69.999957748312 -35.076902230904 -3.126557387990 -38.203459618894 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2671 -530.2180 -530.1303 -530.1021 -529.9845 -529.9080 -529.8121 -30.5224 -30.2242 -30.1558 -29.9977 -29.8382 -29.5919 -29.4568 -16.2362 -16.0911 -15.8755 -15.8525 -15.7769 -15.5624 -15.5222 -13.3067 -13.0050 -12.5268 -12.2176 -12.1071 -11.9365 -11.4147 -10.1704 -10.1106 -10.0415 -9.9995 -9.9349 -9.8159 -9.7240 2.8977 4.3798 4.4466 4.9524 5.2950 6.4432 6.6068 8.0101 8.2311 8.7586 9.0195 9.3252 9.4666 9.8647 22.1827 22.5918 22.9983 23.4700 24.1036 24.1950 24.6980 25.0895 25.4226 25.8104 26.1774 26.4464 26.8529 27.1899 27.6302 28.0923 28.3956 28.5678 29.4474 30.0565 30.4764 31.0398 31.1449 31.6322 32.3518 32.5766 32.9562 33.2575 33.7622 34.2801 34.7526 36.2480 37.4844 38.1908 39.2069 46.9586 47.7152 48.0011 48.2032 48.2979 48.4078 48.4693 48.4983 48.5849 48.6433 48.7279 48.8044 48.8766 48.9327 48.9835 49.1806 49.2818 49.4917 49.5235 50.7802 50.8351 51.3011 53.2598 53.5531 53.9612 54.4197 54.8398 55.2532 67.7861 68.3214 68.7566 69.0520 69.5424 69.8750 70.2838 73.6775 74.1021 74.2407 74.3921 74.7674 75.1200 75.7345 687.1752 688.8044 691.5474 694.0487 695.0473 695.1444 696.3310 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.915695 0.457592 0.460785 0.455249 -0.909686 0.463401 -0.901886 0.468179 0.460415 0.470771 -0.916866 0.453551 -0.933206 0.449749 0.451670 -0.900639 0.463806 0.466853 -0.942262 0.447598 0.450621 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9157 0.5424 0.5392 0.5448 8.9097 0.5366 8.9019 0.5318 0.5396 0.5292 8.9169 0.5464 8.9332 0.5503 0.5483 8.9006 0.5362 0.5331 8.9423 0.5524 0.5494 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9157 0.4576 0.4608 0.4552 -0.9097 0.4634 -0.9019 0.4682 0.4604 0.4708 -0.9169 0.4536 -0.9332 0.4497 0.4517 -0.9006 0.4638 0.4669 -0.9423 0.4476 0.4506 1.6259 0.8197 0.7722 0.7775 1.6350 0.8086 1.6832 0.7662 0.7726 0.8036 1.6183 0.8225 1.6095 0.8177 0.8173 1.6749 0.8098 0.7673 1.6004 0.8256 0.8192 1.6259 0.8197 0.7722 0.7775 1.6350 0.8086 1.6832 0.7662 0.7726 0.8036 1.6183 0.8225 1.6095 0.8177 0.8173 1.6749 0.8098 0.7673 1.6004 0.8256 0.8192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6473 0.7730 0.1737 0.1718 0.7779 0.6693 0.7736 0.1632 0.1387 0.7637 0.6252 0.1173 0.6627 0.1467 0.1587 0.7051 0.7014 0.1136 0.6445 0.7652 0.1167 0.6810 0.7017 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 6 14 10 11 10 19 11 12 12 13 12 14 13 15 15 16 15 17 15 20 18 19 18 20 -0.007563653 -533.958291545184 -2.38403 -0.29919 -2.68322 0.42896 -0.08968 0.33927 0.47622 0.05215 0.52837 2.75572 7.00447 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0619,1.9821,-.7605;-.2897,1.9141,-.1507;-1.756,2.3913,-.2339;2.0103,1.1726,-2.0782;-2.0822,-1.2973,1.4889;-2.0576,-1.0772,.5338;-1.6545,-.592,-1.1237;-2.2999,-.6798,-1.8323;-2.481,-.5268,1.9047;-1.4797,.3785,-1.0292;2.4692,.6839,-1.3878;1.9624,-.1555,-1.3089;.9842,-1.5819,-.9772;.9846,-1.5152,-.0059;.0815,-1.2962,-1.208;.5938,-.9358,1.7688;-.3777,-1.0958,1.7674;.9369,-1.3853,2.5468;1.1214,1.6773,.8283;1.7,1.4064,.0858;.9275,.8352,1.278; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.6004486523 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 3.247e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0619,1.9821,-.7605;-.2897,1.9141,-.1507;-1.756,2.3913,-.2339;2.0103,1.1726,-2.0782;-2.0822,-1.2973,1.4889;-2.0576,-1.0772,.5338;-1.6545,-.592,-1.1237;-2.2999,-.6798,-1.8323;-2.481,-.5268,1.9047;-1.4797,.3785,-1.0292;2.4692,.6839,-1.3878;1.9624,-.1555,-1.3089;.9842,-1.5819,-.9772;.9846,-1.5152,-.0059;.0815,-1.2962,-1.208;.5938,-.9358,1.7688;-.3777,-1.0958,1.7674;.9369,-1.3853,2.5468;1.1214,1.6773,.8283;1.7,1.4064,.0858;.9275,.8352,1.278; 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 1532 GEPOL Volume 819.5768 GEPOL Surface-area 660.6118 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01012873 393.60044865 -927.61057738 -1520.03595144 592.42537406 -0.06285698 -1064.67833682 530.66820809 2.00629757 34.999976789479 34.999976789479 69.999953578958 -35.078397016104 -3.126695073336 -38.205092089441 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2672 -530.2171 -530.1330 -530.0891 -529.9779 -529.9067 -529.8190 -30.5278 -30.2285 -30.1618 -30.0044 -29.8400 -29.5975 -29.4625 -16.2395 -16.0968 -15.8772 -15.8566 -15.7860 -15.5657 -15.5270 -13.3091 -13.0041 -12.5295 -12.2181 -12.1079 -11.9431 -11.4175 -10.1719 -10.1114 -10.0415 -9.9994 -9.9386 -9.8156 -9.7255 2.8993 4.3887 4.4518 4.9598 5.3077 6.4527 6.6133 8.0118 8.2392 8.7585 9.0289 9.3236 9.4685 9.8600 22.1811 22.5987 22.9925 23.4670 24.1222 24.1958 24.6943 25.0879 25.4191 25.8145 26.1792 26.4552 26.8597 27.2059 27.6402 28.0829 28.4109 28.5712 29.4615 30.0522 30.4766 31.0441 31.1478 31.6138 32.3819 32.5830 32.9615 33.2500 33.7692 34.2988 34.7675 36.2571 37.5012 38.1861 39.1986 46.9606 47.7132 48.0010 48.1991 48.2958 48.4050 48.4655 48.4931 48.5800 48.6414 48.7257 48.8016 48.8777 48.9305 48.9825 49.1729 49.2759 49.4911 49.5206 50.7802 50.8361 51.2961 53.2720 53.5507 53.9604 54.4056 54.8348 55.2599 67.7994 68.3211 68.7908 69.0840 69.5703 69.9206 70.3130 73.6562 74.1162 74.2546 74.4282 74.7829 75.1266 75.7204 687.1784 688.8147 691.5577 694.0473 695.0497 695.1489 696.3420 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.915908 0.457665 0.460570 0.455214 -0.909637 0.463348 -0.901837 0.468163 0.460428 0.470603 -0.917002 0.453636 -0.933281 0.449816 0.451794 -0.900688 0.463893 0.466880 -0.942087 0.447674 0.450757 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9159 0.5423 0.5394 0.5448 8.9096 0.5367 8.9018 0.5318 0.5396 0.5294 8.9170 0.5464 8.9333 0.5502 0.5482 8.9007 0.5361 0.5331 8.9421 0.5523 0.5492 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9159 0.4577 0.4606 0.4552 -0.9096 0.4633 -0.9018 0.4682 0.4604 0.4706 -0.9170 0.4536 -0.9333 0.4498 0.4518 -0.9007 0.4639 0.4669 -0.9421 0.4477 0.4508 1.6257 0.8197 0.7723 0.7775 1.6351 0.8086 1.6832 0.7662 0.7726 0.8038 1.6181 0.8225 1.6095 0.8177 0.8172 1.6750 0.8097 0.7673 1.6009 0.8254 0.8191 1.6257 0.8197 0.7723 0.7775 1.6351 0.8086 1.6832 0.7662 0.7726 0.8038 1.6181 0.8225 1.6095 0.8177 0.8172 1.6750 0.8097 0.7673 1.6009 0.8254 0.8191 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6467 0.7732 0.1739 0.1723 0.7779 0.6693 0.7736 0.1633 0.1388 0.7637 0.6254 0.1170 0.6627 0.1465 0.1586 0.7050 0.7015 0.1136 0.6444 0.7651 0.1169 0.6810 0.7014 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 6 14 10 11 10 19 11 12 12 13 12 14 13 15 15 16 15 17 15 20 18 19 18 20 -0.007569880 -533.958296742579 -2.39574 -0.29820 -2.69394 0.41106 -0.09121 0.31984 0.49597 0.05431 0.55027 2.76811 7.03597 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0619,1.9821,-.7605;-.2897,1.9141,-.1507;-1.756,2.3913,-.2339;2.0103,1.1726,-2.0782;-2.0822,-1.2973,1.4889;-2.0576,-1.0772,.5338;-1.6545,-.592,-1.1237;-2.2999,-.6798,-1.8323;-2.481,-.5268,1.9047;-1.4797,.3785,-1.0292;2.4692,.6839,-1.3878;1.9624,-.1555,-1.3089;.9842,-1.5819,-.9772;.9846,-1.5152,-.0059;.0815,-1.2962,-1.208;.5938,-.9358,1.7688;-.3777,-1.0958,1.7674;.9369,-1.3853,2.5468;1.1214,1.6773,.8283;1.7,1.4064,.0858;.9275,.8352,1.278; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.6004486523 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 3.247e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0619,1.9821,-.7605;-.2897,1.9141,-.1507;-1.756,2.3913,-.2339;2.0103,1.1726,-2.0782;-2.0822,-1.2973,1.4889;-2.0576,-1.0772,.5338;-1.6545,-.592,-1.1237;-2.2999,-.6798,-1.8323;-2.481,-.5268,1.9047;-1.4797,.3785,-1.0292;2.4692,.6839,-1.3878;1.9624,-.1555,-1.3089;.9842,-1.5819,-.9772;.9846,-1.5152,-.0059;.0815,-1.2962,-1.208;.5938,-.9358,1.7688;-.3777,-1.0958,1.7674;.9369,-1.3853,2.5468;1.1214,1.6773,.8283;1.7,1.4064,.0858;.9275,.8352,1.278; 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 1532 GEPOL Volume 819.5768 GEPOL Surface-area 660.6118 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01009206 393.60044865 -927.61054072 -1520.03404648 592.42350576 -0.06285774 -1064.67591052 530.66581846 2.00630203 34.999976787602 34.999976787602 69.999953575204 -35.078329631476 -3.126693208379 -38.205022839855 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2592 -530.2159 -530.1359 -530.0862 -529.9705 -529.9053 -529.8170 -30.5263 -30.2273 -30.1601 -30.0027 -29.8394 -29.5958 -29.4611 -16.2378 -16.0958 -15.8765 -15.8558 -15.7842 -15.5651 -15.5260 -13.3081 -13.0029 -12.5289 -12.2165 -12.1066 -11.9420 -11.4167 -10.1698 -10.1104 -10.0423 -9.9973 -9.9365 -9.8148 -9.7240 2.9001 4.3896 4.4529 4.9609 5.3082 6.4538 6.6139 8.0125 8.2396 8.7591 9.0295 9.3248 9.4686 9.8613 22.1817 22.5997 22.9929 23.4671 24.1233 24.1965 24.6946 25.0889 25.4202 25.8155 26.1798 26.4567 26.8602 27.2067 27.6412 28.0834 28.4119 28.5723 29.4619 30.0526 30.4784 31.0453 31.1486 31.6149 32.3831 32.5843 32.9621 33.2514 33.7702 34.3004 34.7684 36.2583 37.5021 38.1870 39.1993 46.9617 47.7139 48.0015 48.2007 48.2964 48.4066 48.4670 48.4939 48.5815 48.6418 48.7265 48.8030 48.8785 48.9313 48.9831 49.1737 49.2760 49.4925 49.5216 50.7810 50.8370 51.2973 53.2729 53.5518 53.9616 54.4069 54.8354 55.2609 67.8003 68.3210 68.7917 69.0855 69.5713 69.9223 70.3144 73.6561 74.1167 74.2558 74.4298 74.7830 75.1274 75.7229 687.1802 688.8183 691.5601 694.0486 695.0540 695.1502 696.3448 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.915887 0.457651 0.460568 0.455199 -0.909694 0.463354 -0.901735 0.468143 0.460425 0.470546 -0.916914 0.453598 -0.933266 0.449808 0.451772 -0.900673 0.463900 0.466883 -0.942080 0.447647 0.450754 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9159 0.5423 0.5394 0.5448 8.9097 0.5366 8.9017 0.5319 0.5396 0.5295 8.9169 0.5464 8.9333 0.5502 0.5482 8.9007 0.5361 0.5331 8.9421 0.5524 0.5492 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9159 0.4577 0.4606 0.4552 -0.9097 0.4634 -0.9017 0.4681 0.4604 0.4705 -0.9169 0.4536 -0.9333 0.4498 0.4518 -0.9007 0.4639 0.4669 -0.9421 0.4476 0.4508 1.6258 0.8197 0.7723 0.7775 1.6350 0.8086 1.6833 0.7662 0.7726 0.8039 1.6182 0.8225 1.6095 0.8177 0.8172 1.6750 0.8097 0.7673 1.6009 0.8254 0.8192 1.6258 0.8197 0.7723 0.7775 1.6350 0.8086 1.6833 0.7662 0.7726 0.8039 1.6182 0.8225 1.6095 0.8177 0.8172 1.6750 0.8097 0.7673 1.6009 0.8254 0.8192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6467 0.7732 0.1739 0.1724 0.7779 0.6692 0.7736 0.1632 0.1388 0.7638 0.6254 0.1170 0.6628 0.1466 0.1586 0.7051 0.7015 0.1136 0.6444 0.7651 0.1170 0.6810 0.7014 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 6 14 10 11 10 19 11 12 12 13 12 14 13 15 15 16 15 17 15 20 18 19 18 20 -0.007569880 -533.958260076268 -2.39574 -0.29815 -2.69389 0.41106 -0.09109 0.31997 0.49597 0.05398 0.54994 2.76801 7.03571