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:-1.0782,1.6981,-.7178;-.8431,1.5703,.2177;-.2151,1.7538,-1.1787;1.9829,1.9969,-1.3241;-1.9417,-1.3838,1.5984;-1.8578,-1.3515,.6225;-1.4367,-.9751,-1.0696;-1.4025,.0103,-1.0196;-1.3782,-2.1174,1.865;-2.0475,-1.1811,-1.7844;1.3955,1.5895,-1.9701;1.4681,.6244,-1.7841;1.4296,-1.0573,-1.2777;1.6666,-.8983,-.3383;.4632,-1.163,-1.267;-.3494,.7944,1.8866;-.4735,1.2299,2.7361;-.959,.0191,1.8889;2.0359,-.4493,1.3447;1.2097,.0113,1.5998;2.0338,-1.2579,1.8666; 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 392.6378787736 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 3.503e-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:-1.0782,1.6981,-.7178;-.8431,1.5703,.2177;-.2151,1.7538,-1.1787;1.9829,1.9969,-1.3241;-1.9417,-1.3838,1.5984;-1.8578,-1.3515,.6225;-1.4367,-.9751,-1.0696;-1.4025,.0103,-1.0196;-1.3782,-2.1174,1.865;-2.0475,-1.1811,-1.7844;1.3955,1.5895,-1.9701;1.4681,.6244,-1.7841;1.4296,-1.0573,-1.2777;1.6666,-.8983,-.3383;.4632,-1.163,-1.267;-.3494,.7944,1.8866;-.4735,1.2299,2.7361;-.959,.0191,1.8889;2.0359,-.4493,1.3447;1.2097,.0113,1.5998;2.0338,-1.2579,1.8666; 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 1531 GEPOL Volume 820.6133 GEPOL Surface-area 662.5855 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01038020 392.63787877 -926.64825898 -1517.98292171 591.33466273 -0.06529151 -1064.66277505 530.65239485 2.00632803 35.000039667235 35.000039667235 70.000079334470 -35.075759950460 -3.126086309890 -38.201846260350 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 -530.3543 -530.3193 -530.1659 -530.0321 -529.9832 -529.8452 -529.7902 -30.5631 -30.2665 -30.1562 -29.9543 -29.8908 -29.5974 -29.4137 -16.3402 -16.1017 -15.8676 -15.8090 -15.7582 -15.5995 -15.5635 -13.1893 -12.8676 -12.5569 -12.2489 -12.0695 -12.0330 -11.5340 -10.1978 -10.1754 -10.0712 -9.9430 -9.8920 -9.8245 -9.7051 2.8710 4.3899 4.4557 4.8718 5.3244 6.5217 6.6213 7.9799 8.2010 8.8469 9.0388 9.1482 9.4464 9.7227 22.5818 22.8252 23.3088 23.5093 23.8287 24.0205 24.5628 25.1699 25.6112 25.8577 26.0698 26.8312 26.9164 27.1189 27.4456 27.9764 28.3573 28.6807 28.9835 30.2435 30.7312 31.0410 31.2890 31.5629 32.0491 32.5524 32.9475 33.3831 33.6115 34.3150 34.4012 35.7287 37.2177 39.3445 39.5671 46.5384 47.1446 48.0644 48.2638 48.2972 48.3164 48.4428 48.4948 48.5797 48.6039 48.7062 48.7726 48.8088 48.9394 49.1045 49.1702 49.2786 49.4453 49.5506 50.0010 50.6561 52.7613 53.2471 53.6614 53.7744 54.0789 55.0837 55.3288 67.8968 68.3559 68.6665 69.3143 69.6304 69.9234 70.2930 73.2570 74.1781 74.3619 74.4085 74.5947 74.6775 75.0769 686.8480 688.5248 692.4215 693.4452 694.8708 695.2863 696.4079 -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 -0.940218 0.450114 0.448178 0.455059 -0.907932 0.463367 -0.896991 0.462722 0.461307 0.469170 -0.916231 0.451925 -0.943422 0.449717 0.446518 -0.895169 0.470129 0.466895 -0.913383 0.460322 0.457925 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 8.9402 0.5499 0.5518 0.5449 8.9079 0.5366 8.8970 0.5373 0.5387 0.5308 8.9162 0.5481 8.9434 0.5503 0.5535 8.8952 0.5299 0.5331 8.9134 0.5397 0.5421 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 -0.9402 0.4501 0.4482 0.4551 -0.9079 0.4634 -0.8970 0.4627 0.4613 0.4692 -0.9162 0.4519 -0.9434 0.4497 0.4465 -0.8952 0.4701 0.4669 -0.9134 0.4603 0.4579 1.6006 0.8165 0.8273 0.7775 1.6378 0.8076 1.6848 0.8116 0.7718 0.7654 1.6195 0.8254 1.5957 0.8250 0.8214 1.6898 0.7643 0.8059 1.6254 0.8129 0.7747 1.6006 0.8165 0.8273 0.7775 1.6378 0.8076 1.6848 0.8116 0.7718 0.7654 1.6195 0.8254 1.5957 0.8250 0.8214 1.6898 0.7643 0.8059 1.6254 0.8129 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7064 0.6774 0.1722 0.1107 0.1506 0.7781 0.6716 0.7729 0.1646 0.1366 0.6361 0.7634 0.1117 0.6592 0.1656 0.6752 0.7091 0.1498 0.7624 0.6386 0.1409 0.6701 0.7758 0 1 0 2 0 7 1 15 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 14 10 11 11 12 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007544524 -533.958619122992 -0.38491 -0.19699 -0.58191 -0.98750 -0.10429 -1.09179 2.09043 0.27732 2.36775 2.67149 6.79039 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:-1.0799,1.6961,-.7155;-.8421,1.5694,.2194;-.2176,1.7515,-1.1784;1.9796,1.9998,-1.3284;-1.9416,-1.3828,1.5974;-1.8578,-1.3496,.6217;-1.4362,-.9746,-1.0693;-1.3954,.0108,-1.0253;-1.3777,-2.1163,1.8626;-2.0474,-1.1811,-1.7833;1.3909,1.5869,-1.9679;1.4695,.6238,-1.7792;1.4297,-1.0576,-1.2764;1.669,-.9002,-.3381;.4632,-1.1627,-1.2628;-.3477,.793,1.8882;-.4722,1.2279,2.7377;-.9587,.0189,1.8883;2.0385,-.4507,1.3455;1.2177,.0225,1.5962;2.0188,-1.2615,1.8628; 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 392.7868004713 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 3.506e-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 0.005 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:-1.0799,1.6961,-.7155;-.8421,1.5694,.2194;-.2176,1.7515,-1.1784;1.9796,1.9998,-1.3284;-1.9416,-1.3828,1.5974;-1.8578,-1.3496,.6217;-1.4362,-.9746,-1.0693;-1.3954,.0108,-1.0253;-1.3777,-2.1163,1.8626;-2.0474,-1.1811,-1.7833;1.3909,1.5869,-1.9679;1.4695,.6238,-1.7792;1.4297,-1.0576,-1.2764;1.669,-.9002,-.3381;.4632,-1.1627,-1.2628;-.3477,.793,1.8882;-.4722,1.2279,2.7377;-.9587,.0189,1.8883;2.0385,-.4507,1.3455;1.2177,.0225,1.5962;2.0188,-1.2615,1.8628; 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 820.2123 GEPOL Surface-area 662.2087 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01046464 392.78680047 -926.79726511 -1518.27085159 591.47358648 -0.06519497 -1064.67336885 530.66290422 2.00630826 35.000038872217 35.000038872217 70.000077744434 -35.076996290968 -3.126244617280 -38.203240908247 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 -530.3494 -530.3162 -530.1643 -530.0451 -529.9791 -529.8456 -529.7926 -30.5654 -30.2682 -30.1638 -29.9608 -29.8948 -29.6005 -29.4190 -16.3391 -16.1037 -15.8746 -15.8140 -15.7655 -15.6040 -15.5681 -13.1931 -12.8709 -12.5619 -12.2464 -12.0727 -12.0389 -11.5339 -10.1967 -10.1724 -10.0705 -9.9454 -9.8957 -9.8266 -9.7078 2.8723 4.3929 4.4630 4.8709 5.3345 6.5289 6.6293 7.9839 8.2094 8.8559 9.0411 9.1542 9.4631 9.7259 22.5812 22.8202 23.2907 23.5082 23.8320 24.0197 24.5585 25.1610 25.6122 25.8634 26.0674 26.8191 26.9174 27.1278 27.4489 27.9689 28.3648 28.6884 28.9893 30.2563 30.7372 31.0520 31.2966 31.5615 32.0408 32.5695 32.9664 33.3852 33.6134 34.3179 34.4341 35.7438 37.2373 39.3352 39.5872 46.5464 47.1452 48.0638 48.2607 48.2983 48.3166 48.4365 48.4923 48.5796 48.5993 48.7025 48.7699 48.8018 48.9323 49.1063 49.1699 49.2857 49.4406 49.5444 49.9915 50.6399 52.7574 53.2515 53.6582 53.7747 54.0753 55.0874 55.3360 67.9059 68.3862 68.6362 69.3365 69.6726 69.9305 70.2945 73.2560 74.2316 74.3772 74.4182 74.6253 74.7095 75.1270 686.8553 688.5244 692.4470 693.4477 694.8705 695.3042 696.4216 -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 -0.940275 0.450037 0.448509 0.455144 -0.908012 0.463420 -0.897218 0.462809 0.461278 0.469143 -0.916320 0.452097 -0.943355 0.449747 0.446521 -0.895289 0.470080 0.466794 -0.913419 0.460352 0.457957 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 8.9403 0.5500 0.5515 0.5449 8.9080 0.5366 8.8972 0.5372 0.5387 0.5309 8.9163 0.5479 8.9434 0.5503 0.5535 8.8953 0.5299 0.5332 8.9134 0.5396 0.5420 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 -0.9403 0.4500 0.4485 0.4551 -0.9080 0.4634 -0.8972 0.4628 0.4613 0.4691 -0.9163 0.4521 -0.9434 0.4497 0.4465 -0.8953 0.4701 0.4668 -0.9134 0.4604 0.4580 1.6008 0.8166 0.8270 0.7774 1.6377 0.8076 1.6845 0.8116 0.7718 0.7654 1.6194 0.8253 1.5957 0.8250 0.8215 1.6896 0.7643 0.8061 1.6256 0.8129 0.7747 1.6008 0.8166 0.8270 0.7774 1.6377 0.8076 1.6845 0.8116 0.7718 0.7654 1.6194 0.8253 1.5957 0.8250 0.8215 1.6896 0.7643 0.8061 1.6256 0.8129 0.7747 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7065 0.6768 0.1728 0.1107 0.1508 0.7781 0.6715 0.7729 0.1647 0.1368 0.6354 0.7634 0.1118 0.6590 0.1657 0.6754 0.7091 0.1498 0.7624 0.6385 0.1406 0.6704 0.7758 0 1 0 2 0 7 1 15 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 14 10 11 11 12 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007550811 -533.958664970178 -0.38160 -0.19598 -0.57758 -0.97164 -0.10307 -1.07471 2.07197 0.27547 2.34744 2.64557 6.72451 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:-1.0798,1.694,-.717;-.845,1.5684,.2188;-.2156,1.7493,-1.1767;1.9772,1.9979,-1.3283;-1.9413,-1.3801,1.5944;-1.8558,-1.3479,.6187;-1.4317,-.9737,-1.0713;-1.3997,.0118,-1.0183;-1.3785,-2.114,1.8604;-2.0448,-1.1796,-1.7837;1.3882,1.5854,-1.9667;1.4649,.6225,-1.779;1.4319,-1.0584,-1.2743;1.6693,-.9006,-.3361;.4653,-1.1635,-1.2618;-.3472,.7946,1.8882;-.4703,1.2281,2.7385;-.9562,.0189,1.8886;2.0391,-.4473,1.3471;1.2153,.0205,1.5973;2.0173,-1.2629,1.856; 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 392.9681165224 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 3.498e-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 0.005 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:-1.0798,1.694,-.717;-.845,1.5684,.2188;-.2156,1.7493,-1.1767;1.9772,1.9979,-1.3283;-1.9413,-1.3801,1.5944;-1.8558,-1.3479,.6187;-1.4317,-.9737,-1.0713;-1.3997,.0118,-1.0183;-1.3785,-2.114,1.8604;-2.0448,-1.1796,-1.7837;1.3882,1.5854,-1.9667;1.4649,.6225,-1.779;1.4319,-1.0584,-1.2743;1.6693,-.9006,-.3361;.4653,-1.1635,-1.2618;-.3472,.7946,1.8882;-.4703,1.2281,2.7385;-.9562,.0189,1.8886;2.0391,-.4473,1.3471;1.2153,.0205,1.5973;2.0173,-1.2629,1.856; 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 820.0536 GEPOL Surface-area 662.0347 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01052858 392.96811652 -926.97864510 -1518.62141888 591.64277377 -0.06533478 -1064.67874591 530.66821733 2.00629831 35.000038743658 35.000038743658 70.000077487317 -35.077678853837 -3.126397694659 -38.204076548496 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 -530.3482 -530.3128 -530.1635 -530.0391 -529.9862 -529.8452 -529.7901 -30.5680 -30.2701 -30.1694 -29.9659 -29.8969 -29.6015 -29.4212 -16.3431 -16.1059 -15.8747 -15.8115 -15.7751 -15.6076 -15.5692 -13.1959 -12.8686 -12.5609 -12.2508 -12.0802 -12.0386 -11.5359 -10.1954 -10.1731 -10.0718 -9.9451 -9.8975 -9.8256 -9.7094 2.8747 4.3981 4.4683 4.8720 5.3392 6.5376 6.6350 7.9926 8.2150 8.8637 9.0541 9.1597 9.4753 9.7339 22.5786 22.8216 23.2899 23.5038 23.8258 24.0182 24.5549 25.1620 25.6099 25.8660 26.0712 26.8345 26.9199 27.1236 27.4468 27.9779 28.3639 28.6908 28.9900 30.2579 30.7512 31.0596 31.3173 31.5805 32.0430 32.5794 32.9669 33.3987 33.6203 34.3266 34.4557 35.7513 37.2408 39.3463 39.5981 46.5658 47.1509 48.0612 48.2618 48.2977 48.3152 48.4297 48.4944 48.5797 48.6014 48.7004 48.7691 48.8010 48.9348 49.1097 49.1692 49.2795 49.4400 49.5448 49.9906 50.6278 52.7329 53.2434 53.6528 53.7843 54.0786 55.0783 55.3363 67.9319 68.4012 68.6663 69.3587 69.6740 69.9446 70.3153 73.3082 74.2395 74.3984 74.4496 74.6540 74.7356 75.1182 686.8640 688.5385 692.4600 693.4701 694.8996 695.3187 696.4501 -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 -0.940271 0.450057 0.448574 0.455235 -0.907983 0.463389 -0.897347 0.462868 0.461252 0.469114 -0.916170 0.452136 -0.943415 0.449639 0.446571 -0.895312 0.470074 0.466832 -0.913416 0.460333 0.457840 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 8.9403 0.5499 0.5514 0.5448 8.9080 0.5366 8.8973 0.5371 0.5387 0.5309 8.9162 0.5479 8.9434 0.5504 0.5534 8.8953 0.5299 0.5332 8.9134 0.5397 0.5422 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 -0.9403 0.4501 0.4486 0.4552 -0.9080 0.4634 -0.8973 0.4629 0.4613 0.4691 -0.9162 0.4521 -0.9434 0.4496 0.4466 -0.8953 0.4701 0.4668 -0.9134 0.4603 0.4578 1.6010 0.8165 0.8270 0.7773 1.6378 0.8077 1.6845 0.8115 0.7718 0.7655 1.6198 0.8253 1.5957 0.8251 0.8215 1.6896 0.7644 0.8061 1.6256 0.8130 0.7748 1.6010 0.8165 0.8270 0.7773 1.6378 0.8077 1.6845 0.8115 0.7718 0.7655 1.6198 0.8253 1.5957 0.8251 0.8215 1.6896 0.7644 0.8061 1.6256 0.8130 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7066 0.6763 0.1733 0.1106 0.1513 0.7779 0.6713 0.7729 0.1648 0.1370 0.6348 0.7634 0.1121 0.6589 0.1658 0.6755 0.7088 0.1498 0.7624 0.6384 0.1408 0.6703 0.7759 0 1 0 2 0 7 1 15 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 14 10 11 11 12 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007558136 -533.958664169953 -0.39500 -0.19586 -0.59086 -0.98235 -0.10113 -1.08347 2.07586 0.27416 2.35002 2.65436 6.74684 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:-1.0807,1.6934,-.7157;-.8431,1.5671,.2193;-.2177,1.7496,-1.1779;1.9744,1.9991,-1.3275;-1.9407,-1.3795,1.5944;-1.8575,-1.3454,.6185;-1.4327,-.9733,-1.0698;-1.3943,.0125,-1.023;-1.3766,-2.1134,1.8577;-2.0434,-1.18,-1.784;1.3857,1.585,-1.9657;1.464,.622,-1.778;1.4314,-1.0599,-1.2748;1.6706,-.9014,-.337;.4648,-1.1644,-1.2606;-.3457,.7946,1.8893;-.4697,1.2286,2.7392;-.9565,.0202,1.8884;2.038,-.449,1.3461;1.2152,.0198,1.5973;2.0173,-1.2623,1.8586; 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 393.0255038265 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 3.496e-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 0.005 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:-1.0807,1.6934,-.7157;-.8431,1.5671,.2193;-.2177,1.7496,-1.1779;1.9744,1.9991,-1.3275;-1.9407,-1.3795,1.5944;-1.8575,-1.3454,.6185;-1.4327,-.9733,-1.0698;-1.3943,.0125,-1.023;-1.3766,-2.1134,1.8577;-2.0434,-1.18,-1.784;1.3857,1.585,-1.9657;1.464,.622,-1.778;1.4314,-1.0599,-1.2748;1.6706,-.9014,-.337;.4648,-1.1644,-1.2606;-.3457,.7946,1.8893;-.4697,1.2286,2.7392;-.9565,.0202,1.8884;2.038,-.449,1.3461;1.2152,.0198,1.5973;2.0173,-1.2623,1.8586; 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 819.9377 GEPOL Surface-area 661.8458 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01050475 393.02550383 -927.03600857 -1518.73721017 591.70120160 -0.06521724 -1064.67607167 530.66556693 2.00630329 35.000039193559 35.000039193559 70.000078387119 -35.077660893821 -3.126433331026 -38.204094224847 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 -530.3491 -530.3092 -530.1607 -530.0460 -529.9684 -529.8442 -529.7856 -30.5667 -30.2687 -30.1655 -29.9635 -29.8928 -29.6002 -29.4164 -16.3411 -16.1061 -15.8742 -15.8108 -15.7700 -15.6044 -15.5678 -13.1955 -12.8708 -12.5613 -12.2447 -12.0766 -12.0396 -11.5336 -10.1947 -10.1714 -10.0691 -9.9444 -9.8935 -9.8250 -9.7063 2.8758 4.3976 4.4700 4.8724 5.3411 6.5376 6.6373 7.9933 8.2207 8.8621 9.0562 9.1623 9.4830 9.7361 22.5800 22.8223 23.2837 23.4999 23.8296 24.0167 24.5540 25.1588 25.6111 25.8718 26.0672 26.8289 26.9183 27.1262 27.4452 27.9708 28.3637 28.6980 28.9958 30.2591 30.7538 31.0669 31.3210 31.5823 32.0483 32.5833 32.9694 33.3976 33.6242 34.3302 34.4592 35.7537 37.2584 39.3440 39.6013 46.5632 47.1553 48.0624 48.2639 48.2987 48.3187 48.4334 48.4930 48.5807 48.6022 48.7019 48.7705 48.8021 48.9329 49.1063 49.1706 49.2872 49.4394 49.5489 49.9869 50.6338 52.7395 53.2471 53.6497 53.7856 54.0702 55.0801 55.3400 67.9319 68.3971 68.6711 69.3633 69.6926 69.9486 70.3129 73.2970 74.2561 74.4093 74.4377 74.6585 74.7461 75.1379 686.8671 688.5426 692.4737 693.4822 694.9012 695.3271 696.4563 -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 -0.940364 0.450056 0.448663 0.455289 -0.908078 0.463355 -0.897465 0.462970 0.461241 0.469078 -0.916009 0.452123 -0.943460 0.449636 0.446581 -0.895309 0.470103 0.466874 -0.913437 0.460329 0.457824 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 8.9404 0.5499 0.5513 0.5447 8.9081 0.5366 8.8975 0.5370 0.5388 0.5309 8.9160 0.5479 8.9435 0.5504 0.5534 8.8953 0.5299 0.5331 8.9134 0.5397 0.5422 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 -0.9404 0.4501 0.4487 0.4553 -0.9081 0.4634 -0.8975 0.4630 0.4612 0.4691 -0.9160 0.4521 -0.9435 0.4496 0.4466 -0.8953 0.4701 0.4669 -0.9134 0.4603 0.4578 1.6010 0.8166 0.8269 0.7773 1.6377 0.8077 1.6844 0.8114 0.7718 0.7655 1.6201 0.8254 1.5957 0.8252 0.8214 1.6896 0.7643 0.8060 1.6256 0.8130 0.7748 1.6010 0.8166 0.8269 0.7773 1.6377 0.8077 1.6844 0.8114 0.7718 0.7655 1.6201 0.8254 1.5957 0.8252 0.8214 1.6896 0.7643 0.8060 1.6256 0.8130 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7065 0.6759 0.1737 0.1107 0.1517 0.7779 0.6711 0.7730 0.1648 0.1373 0.6343 0.7634 0.1121 0.6588 0.1658 0.6755 0.7088 0.1498 0.7624 0.6383 0.1409 0.6702 0.7759 0 1 0 2 0 7 1 15 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 14 10 11 11 12 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007560438 -533.958612140962 -0.38559 -0.19390 -0.57950 -0.97449 -0.09882 -1.07330 2.06718 0.27327 2.34045 2.63922 6.70836 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:-1.0824,1.6917,-.7148;-.8448,1.5677,.2206;-.2191,1.7476,-1.177;1.9706,2.0022,-1.3298;-1.9397,-1.3772,1.5915;-1.8525,-1.345,.6157;-1.43,-.9729,-1.0713;-1.3924,.0132,-1.0234;-1.3774,-2.1113,1.8582;-2.0427,-1.1798,-1.7839;1.3804,1.5837,-1.9641;1.464,.6212,-1.7751;1.4325,-1.0613,-1.2741;1.671,-.9022,-.336;.4658,-1.166,-1.2607;-.3435,.7951,1.8899;-.4675,1.2285,2.7402;-.9542,.0206,1.8882;2.0395,-.4516,1.3481;1.2204,.0266,1.5954;2.0047,-1.2671,1.8573; 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 393.1254385721 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 3.498e-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 0.005 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:-1.0824,1.6917,-.7148;-.8448,1.5677,.2206;-.2191,1.7476,-1.177;1.9706,2.0022,-1.3298;-1.9397,-1.3772,1.5915;-1.8525,-1.345,.6157;-1.43,-.9729,-1.0713;-1.3924,.0132,-1.0234;-1.3774,-2.1113,1.8582;-2.0427,-1.1798,-1.7839;1.3804,1.5837,-1.9641;1.464,.6212,-1.7751;1.4325,-1.0613,-1.2741;1.671,-.9022,-.336;.4658,-1.166,-1.2607;-.3435,.7951,1.8899;-.4675,1.2285,2.7402;-.9542,.0206,1.8882;2.0395,-.4516,1.3481;1.2204,.0266,1.5954;2.0047,-1.2671,1.8573; 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 1527 GEPOL Volume 819.7865 GEPOL Surface-area 661.7003 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01062807 393.12543857 -927.13606664 -1518.93626519 591.80019855 -0.06525302 -1064.67245683 530.66182876 2.00631061 35.000040487475 35.000040487475 70.000080974951 -35.077056109679 -3.126472897217 -38.203529006896 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 -530.3478 -530.3104 -530.1595 -530.0412 -529.9833 -529.8446 -529.7890 -30.5659 -30.2674 -30.1644 -29.9613 -29.8914 -29.5975 -29.4151 -16.3394 -16.1055 -15.8707 -15.8074 -15.7700 -15.6048 -15.5688 -13.1974 -12.8713 -12.5625 -12.2428 -12.0792 -12.0402 -11.5322 -10.1927 -10.1689 -10.0681 -9.9426 -9.8949 -9.8252 -9.7078 2.8747 4.3948 4.4718 4.8683 5.3439 6.5388 6.6389 7.9942 8.2266 8.8599 9.0537 9.1641 9.4929 9.7329 22.5788 22.8159 23.2711 23.5012 23.8282 24.0162 24.5468 25.1528 25.6060 25.8689 26.0655 26.8219 26.9185 27.1272 27.4401 27.9655 28.3696 28.7023 28.9950 30.2663 30.7582 31.0748 31.3235 31.5873 32.0343 32.5944 32.9699 33.3943 33.6222 34.3267 34.4826 35.7534 37.2615 39.3391 39.6129 46.5674 47.1563 48.0651 48.2647 48.2995 48.3216 48.4316 48.4948 48.5825 48.6028 48.6997 48.7705 48.8041 48.9311 49.1119 49.1709 49.2895 49.4376 49.5471 49.9826 50.6220 52.7325 53.2420 53.6420 53.7848 54.0692 55.0710 55.3334 67.9355 68.4114 68.6279 69.3661 69.7078 69.9491 70.3095 73.3025 74.2409 74.4216 74.4373 74.6640 74.7656 75.1366 686.8673 688.5390 692.4758 693.4887 694.9071 695.3339 696.4682 -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 -0.940540 0.449985 0.449032 0.455552 -0.908248 0.463425 -0.897721 0.463106 0.461137 0.469081 -0.916015 0.452217 -0.943518 0.449602 0.446638 -0.895401 0.470097 0.466800 -0.913285 0.460305 0.457754 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 8.9405 0.5500 0.5510 0.5444 8.9082 0.5366 8.8977 0.5369 0.5389 0.5309 8.9160 0.5478 8.9435 0.5504 0.5534 8.8954 0.5299 0.5332 8.9133 0.5397 0.5422 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 -0.9405 0.4500 0.4490 0.4556 -0.9082 0.4634 -0.8977 0.4631 0.4611 0.4691 -0.9160 0.4522 -0.9435 0.4496 0.4466 -0.8954 0.4701 0.4668 -0.9133 0.4603 0.4578 1.6010 0.8166 0.8265 0.7770 1.6375 0.8077 1.6842 0.8113 0.7719 0.7655 1.6203 0.8253 1.5956 0.8252 0.8214 1.6895 0.7643 0.8061 1.6260 0.8130 0.7748 1.6010 0.8166 0.8265 0.7770 1.6375 0.8077 1.6842 0.8113 0.7719 0.7655 1.6203 0.8253 1.5956 0.8252 0.8214 1.6895 0.7643 0.8061 1.6260 0.8130 0.7748 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7066 0.6749 0.1745 0.1106 0.1523 0.7776 0.6707 0.7730 0.1650 0.1377 0.6334 0.7634 0.1123 0.6586 0.1659 0.6755 0.7086 0.1499 0.7624 0.6382 0.1408 0.6703 0.7759 0 1 0 2 0 7 1 15 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 14 10 11 11 12 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007565065 -533.958681615073 -0.38915 -0.19195 -0.58110 -0.96451 -0.09604 -1.06055 2.06369 0.27092 2.33461 2.62923 6.68296 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:-1.083,1.6911,-.7154;-.8457,1.5679,.2201;-.2194,1.7474,-1.1774;1.97,2.0013,-1.3296;-1.9381,-1.3766,1.592;-1.8544,-1.3421,.6159;-1.4292,-.9732,-1.071;-1.3925,.0131,-1.0228;-1.3748,-2.1112,1.8551;-2.0411,-1.1803,-1.7841;1.3792,1.5837,-1.9637;1.4622,.6211,-1.7752;1.433,-1.0609,-1.2734;1.6724,-.902,-.3355;.4664,-1.1662,-1.2591;-.3433,.7965,1.8897;-.4667,1.2293,2.7404;-.9544,.0224,1.8877;2.039,-.4513,1.3495;1.2178,.0227,1.5975;2.0052,-1.2694,1.8542; 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 393.1722600443 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 3.495e-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 0.005 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:-1.083,1.6911,-.7154;-.8457,1.5679,.2201;-.2194,1.7474,-1.1774;1.97,2.0013,-1.3296;-1.9381,-1.3766,1.592;-1.8544,-1.3421,.6159;-1.4292,-.9732,-1.071;-1.3925,.0131,-1.0228;-1.3748,-2.1112,1.8551;-2.0411,-1.1803,-1.7841;1.3792,1.5837,-1.9637;1.4622,.6211,-1.7752;1.433,-1.0609,-1.2734;1.6724,-.902,-.3355;.4664,-1.1662,-1.2591;-.3433,.7965,1.8897;-.4667,1.2293,2.7404;-.9544,.0224,1.8877;2.039,-.4513,1.3495;1.2178,.0227,1.5975;2.0052,-1.2694,1.8542; 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 1527 GEPOL Volume 819.7559 GEPOL Surface-area 661.6616 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01066175 393.17226004 -927.18292180 -1519.02752065 591.84459885 -0.06523736 -1064.67485763 530.66419588 2.00630618 35.000039975262 35.000039975262 70.000079950525 -35.077237323551 -3.126510458862 -38.203747782413 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 -530.3474 -530.3092 -530.1622 -530.0467 -529.9852 -529.8450 -529.7899 -30.5669 -30.2684 -30.1670 -29.9647 -29.8919 -29.5988 -29.4159 -16.3409 -16.1061 -15.8737 -15.8075 -15.7722 -15.6053 -15.5689 -13.1994 -12.8697 -12.5640 -12.2453 -12.0817 -12.0410 -11.5329 -10.1929 -10.1702 -10.0684 -9.9443 -9.8961 -9.8251 -9.7085 2.8748 4.3959 4.4734 4.8665 5.3463 6.5405 6.6396 7.9960 8.2265 8.8610 9.0577 9.1634 9.4962 9.7338 22.5794 22.8180 23.2734 23.4955 23.8272 24.0139 24.5465 25.1534 25.6044 25.8709 26.0597 26.8272 26.9191 27.1243 27.4405 27.9671 28.3683 28.7018 28.9983 30.2660 30.7627 31.0747 31.3320 31.5858 32.0372 32.5943 32.9699 33.3989 33.6228 34.3296 34.4875 35.7580 37.2674 39.3384 39.6074 46.5717 47.1574 48.0622 48.2640 48.2987 48.3209 48.4278 48.4954 48.5826 48.6036 48.6999 48.7695 48.8020 48.9299 49.1099 49.1707 49.2884 49.4359 49.5456 49.9833 50.6238 52.7247 53.2388 53.6439 53.7867 54.0647 55.0660 55.3349 67.9366 68.4027 68.6489 69.3740 69.7087 69.9514 70.3103 73.3240 74.2485 74.4187 74.4422 74.6661 74.7714 75.1344 686.8677 688.5422 692.4796 693.4964 694.9137 695.3305 696.4728 -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 -0.940563 0.449986 0.449080 0.455575 -0.908277 0.463405 -0.897762 0.463133 0.461167 0.469062 -0.915972 0.452220 -0.943503 0.449586 0.446659 -0.895409 0.470091 0.466836 -0.913401 0.460366 0.457721 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 8.9406 0.5500 0.5509 0.5444 8.9083 0.5366 8.8978 0.5369 0.5388 0.5309 8.9160 0.5478 8.9435 0.5504 0.5533 8.8954 0.5299 0.5332 8.9134 0.5396 0.5423 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 -0.9406 0.4500 0.4491 0.4556 -0.9083 0.4634 -0.8978 0.4631 0.4612 0.4691 -0.9160 0.4522 -0.9435 0.4496 0.4467 -0.8954 0.4701 0.4668 -0.9134 0.4604 0.4577 1.6011 0.8166 0.8265 0.7770 1.6374 0.8077 1.6843 0.8113 0.7719 0.7655 1.6204 0.8253 1.5957 0.8252 0.8214 1.6895 0.7644 0.8061 1.6258 0.8130 0.7748 1.6011 0.8166 0.8265 0.7770 1.6374 0.8077 1.6843 0.8113 0.7719 0.7655 1.6204 0.8253 1.5957 0.8252 0.8214 1.6895 0.7644 0.8061 1.6258 0.8130 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7066 0.6747 0.1746 0.1106 0.1525 0.7776 0.6706 0.7730 0.1650 0.1378 0.6332 0.7634 0.1123 0.6585 0.1660 0.6755 0.7085 0.1498 0.7624 0.6382 0.1409 0.6702 0.7759 0 1 0 2 0 7 1 15 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 14 10 11 11 12 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007566934 -533.958699660740 -0.39114 -0.19175 -0.58290 -0.96938 -0.09565 -1.06503 2.05742 0.27018 2.32760 2.62522 6.67279 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:-1.083,1.6911,-.7154;-.8457,1.5679,.2201;-.2194,1.7474,-1.1774;1.97,2.0013,-1.3296;-1.9381,-1.3766,1.592;-1.8544,-1.3421,.6159;-1.4292,-.9732,-1.071;-1.3925,.0131,-1.0228;-1.3748,-2.1112,1.8551;-2.0411,-1.1803,-1.7841;1.3792,1.5837,-1.9637;1.4622,.6211,-1.7752;1.433,-1.0609,-1.2734;1.6724,-.902,-.3355;.4664,-1.1662,-1.2591;-.3433,.7965,1.8897;-.4667,1.2293,2.7404;-.9544,.0224,1.8877;2.039,-.4513,1.3495;1.2178,.0227,1.5975;2.0052,-1.2694,1.8542; 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 393.1722600443 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 3.495e-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 0.005 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:-1.083,1.6911,-.7154;-.8457,1.5679,.2201;-.2194,1.7474,-1.1774;1.97,2.0013,-1.3296;-1.9381,-1.3766,1.592;-1.8544,-1.3421,.6159;-1.4292,-.9732,-1.071;-1.3925,.0131,-1.0228;-1.3748,-2.1112,1.8551;-2.0411,-1.1803,-1.7841;1.3792,1.5837,-1.9637;1.4622,.6211,-1.7752;1.433,-1.0609,-1.2734;1.6724,-.902,-.3355;.4664,-1.1662,-1.2591;-.3433,.7965,1.8897;-.4667,1.2293,2.7404;-.9544,.0224,1.8877;2.039,-.4513,1.3495;1.2178,.0227,1.5975;2.0052,-1.2694,1.8542; 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 1527 GEPOL Volume 819.7559 GEPOL Surface-area 661.6616 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01062646 393.17226004 -927.18288651 -1519.02702797 591.84414147 -0.06523564 -1064.67418729 530.66356083 2.00630732 35.000039967007 35.000039967007 70.000079934013 -35.077310207184 -3.126514213319 -38.203824420503 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 -530.3489 -530.3112 -530.1581 -530.0395 -529.9810 -529.8451 -529.7895 -30.5667 -30.2686 -30.1656 -29.9632 -29.8913 -29.5982 -29.4155 -16.3411 -16.1062 -15.8724 -15.8061 -15.7715 -15.6049 -15.5688 -13.1992 -12.8692 -12.5634 -12.2444 -12.0805 -12.0408 -11.5326 -10.1931 -10.1703 -10.0672 -9.9422 -9.8948 -9.8251 -9.7080 2.8750 4.3961 4.4737 4.8670 5.3467 6.5406 6.6397 7.9963 8.2269 8.8613 9.0579 9.1638 9.4962 9.7343 22.5795 22.8181 23.2741 23.4958 23.8273 24.0143 24.5466 25.1539 25.6049 25.8718 26.0604 26.8283 26.9194 27.1248 27.4407 27.9671 28.3687 28.7026 28.9984 30.2660 30.7629 31.0749 31.3325 31.5866 32.0379 32.5950 32.9701 33.3992 33.6234 34.3304 34.4878 35.7586 37.2677 39.3385 39.6077 46.5720 47.1581 48.0625 48.2647 48.2985 48.3214 48.4288 48.4957 48.5828 48.6036 48.7001 48.7700 48.8034 48.9303 49.1108 49.1715 49.2889 49.4364 49.5463 49.9836 50.6245 52.7251 53.2388 53.6443 53.7869 54.0651 55.0664 55.3354 67.9373 68.4036 68.6503 69.3741 69.7086 69.9513 70.3106 73.3243 74.2491 74.4193 74.4422 74.6672 74.7715 75.1349 686.8684 688.5449 692.4827 693.4969 694.9157 695.3315 696.4734 -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 -0.940587 0.449992 0.449111 0.455578 -0.908274 0.463418 -0.897797 0.463153 0.461134 0.469067 -0.915953 0.452219 -0.943513 0.449587 0.446671 -0.895425 0.470099 0.466862 -0.913350 0.460316 0.457692 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 8.9406 0.5500 0.5509 0.5444 8.9083 0.5366 8.8978 0.5368 0.5389 0.5309 8.9160 0.5478 8.9435 0.5504 0.5533 8.8954 0.5299 0.5331 8.9134 0.5397 0.5423 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 -0.9406 0.4500 0.4491 0.4556 -0.9083 0.4634 -0.8978 0.4632 0.4611 0.4691 -0.9160 0.4522 -0.9435 0.4496 0.4467 -0.8954 0.4701 0.4669 -0.9134 0.4603 0.4577 1.6010 0.8166 0.8265 0.7770 1.6374 0.8077 1.6842 0.8113 0.7719 0.7655 1.6205 0.8253 1.5957 0.8252 0.8214 1.6895 0.7643 0.8061 1.6258 0.8131 0.7748 1.6010 0.8166 0.8265 0.7770 1.6374 0.8077 1.6842 0.8113 0.7719 0.7655 1.6205 0.8253 1.5957 0.8252 0.8214 1.6895 0.7643 0.8061 1.6258 0.8131 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7066 0.6747 0.1747 0.1106 0.1525 0.7776 0.6706 0.7730 0.1650 0.1379 0.6332 0.7634 0.1123 0.6585 0.1660 0.6755 0.7085 0.1498 0.7624 0.6381 0.1410 0.6702 0.7760 0 1 0 2 0 7 1 15 2 10 3 10 4 5 4 8 4 17 5 6 6 7 6 9 6 14 10 11 11 12 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007566934 -533.958664367601 -0.39114 -0.19151 -0.58265 -0.96938 -0.09530 -1.06468 2.05742 0.27011 2.32754 2.62497 6.67214