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:-1.6571,-.4899,.7946;-.9827,-.9434,.2531;-1.2225,-.4063,1.6697;.4894,-2.4908,-.9224;-.1461,-.2058,3.1068;.6423,-.6252,2.6955;-.6808,1.722,-2.6532;-1.3635,1.1501,-3.0164;.0278,.7386,3.0558;-.9509,1.8685,-1.7138;.5225,-1.6151,-.5253;.8681,-1.0079,-1.2286;1.4405,.0873,-2.3525;.6772,.6985,-2.4948;2.0824,.6094,-1.861;1.9459,-1.4052,1.8037;2.0016,-2.2916,2.1735;1.4942,-1.5244,.9411;-1.3888,2.0463,-.0736;-1.5082,1.1188,.2465;-2.2747,2.4243,-.0759; 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 373.9673595808 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 3.091e-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 0.012 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:-1.6571,-.4899,.7946;-.9827,-.9434,.2531;-1.2225,-.4063,1.6697;.4894,-2.4908,-.9224;-.1461,-.2058,3.1068;.6423,-.6252,2.6955;-.6808,1.722,-2.6532;-1.3635,1.1501,-3.0164;.0278,.7386,3.0558;-.9509,1.8685,-1.7138;.5225,-1.6151,-.5253;.8681,-1.0079,-1.2286;1.4405,.0873,-2.3525;.6772,.6985,-2.4948;2.0824,.6094,-1.861;1.9459,-1.4052,1.8037;2.0016,-2.2916,2.1735;1.4942,-1.5244,.9411;-1.3888,2.0463,-.0736;-1.5082,1.1188,.2465;-2.2747,2.4243,-.0759; 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 1546 GEPOL Volume 824.2731 GEPOL Surface-area 682.0988 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00570261 373.96735958 -907.97306219 -1481.03364409 573.06058190 -0.06305146 -1064.69305091 530.68734830 2.00625294 35.000061036282 35.000061036282 70.000122072564 -35.083187180911 -3.126259031523 -38.209446212433 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 -530.2889 -530.0801 -530.0565 -530.0163 -529.9977 -529.9817 -529.7735 -30.5015 -30.2366 -30.1545 -29.9392 -29.8162 -29.5808 -29.4094 -16.1243 -15.9208 -15.8712 -15.8374 -15.7966 -15.7415 -15.5884 -13.2881 -12.8889 -12.5700 -12.2060 -12.0916 -11.9112 -11.4353 -10.1825 -10.0440 -9.9554 -9.9115 -9.8829 -9.8615 -9.7293 3.1524 4.1155 4.4201 5.0974 5.2466 5.5251 6.6709 8.0000 8.1524 8.7086 9.0474 9.4542 9.8987 10.2189 22.4467 22.6933 23.0376 23.6307 23.8521 24.0431 24.5500 24.8863 25.2508 25.5410 26.1806 26.4122 26.8263 27.1225 27.3450 27.7625 28.3202 28.6330 28.7633 29.5766 30.3383 31.2170 31.5579 31.8103 32.0599 32.5081 32.7536 33.0104 33.3665 33.8484 34.4405 34.8692 36.9866 38.0842 39.1871 47.1321 47.6400 48.1418 48.2473 48.2903 48.3655 48.4559 48.4895 48.6034 48.6247 48.7069 48.7725 48.8039 48.8929 48.9902 49.0853 49.2307 49.4013 49.4640 49.6094 51.0746 51.3837 51.9232 53.5284 53.7257 53.9901 54.4225 55.3512 68.2037 68.5274 68.7958 68.8388 69.4932 70.0211 70.3133 74.2053 74.5796 74.7627 75.1294 75.2607 75.7334 76.3344 687.2654 688.4682 692.1653 693.7576 695.3970 695.6280 696.3860 -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 -0.947236 0.453871 0.447578 0.468534 -0.916506 0.455147 -0.917946 0.457527 0.455953 0.461155 -0.900592 0.473154 -0.916406 0.463079 0.460089 -0.914276 0.458943 0.463376 -0.921093 0.458018 0.457630 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 8.9472 0.5461 0.5524 0.5315 8.9165 0.5449 8.9179 0.5425 0.5440 0.5388 8.9006 0.5268 8.9164 0.5369 0.5399 8.9143 0.5411 0.5366 8.9211 0.5420 0.5424 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 -0.9472 0.4539 0.4476 0.4685 -0.9165 0.4551 -0.9179 0.4575 0.4560 0.4612 -0.9006 0.4732 -0.9164 0.4631 0.4601 -0.9143 0.4589 0.4634 -0.9211 0.4580 0.4576 1.5966 0.8162 0.8263 0.7650 1.6195 0.8203 1.6245 0.7747 0.7766 0.8154 1.6874 0.8024 1.6296 0.8132 0.7722 1.6268 0.7735 0.8090 1.6176 0.8203 0.7748 1.5966 0.8162 0.8263 0.7650 1.6195 0.8203 1.6245 0.7747 0.7766 0.8154 1.6874 0.8024 1.6296 0.8132 0.7722 1.6268 0.7735 0.8090 1.6176 0.8203 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 0.6920 0.6802 0.1768 0.1238 0.1476 0.7633 0.6644 0.7771 0.1553 0.7754 0.6479 0.1686 0.1666 0.6206 0.1391 0.1796 0.6450 0.7733 0.7752 0.6677 0.6420 0.7757 0 1 0 2 0 19 1 10 2 4 3 10 4 5 4 8 5 15 6 7 6 9 6 13 9 18 10 11 10 17 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.006718094 -533.957095405967 -0.07610 0.16224 0.08614 -0.79948 -0.09715 -0.89663 -0.39849 -0.14816 -0.54664 1.05365 2.67817 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:-1.655,-.4879,.796;-.9817,-.9404,.2526;-1.2183,-.4042,1.6691;.4883,-2.491,-.9233;-.147,-.2065,3.1082;.6408,-.6262,2.6968;-.6793,1.7217,-2.6498;-1.3623,1.154,-3.0198;.0312,.7376,3.0604;-.9557,1.8629,-1.7124;.5222,-1.6156,-.5252;.8702,-1.0078,-1.2274;1.4394,.086,-2.3529;.6777,.6995,-2.4906;2.0868,.6081,-1.8686;1.9446,-1.4054,1.8049;1.9989,-2.2934,2.1711;1.4939,-1.5214,.9414;-1.3912,2.0479,-.0733;-1.5092,1.1201,.2461;-2.2783,2.4202,-.0804; 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 374.0190863832 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 3.084e-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 0.007 sec Total time needed 0.013 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:-1.655,-.4879,.796;-.9817,-.9404,.2526;-1.2183,-.4042,1.6691;.4883,-2.491,-.9233;-.147,-.2065,3.1082;.6408,-.6262,2.6968;-.6793,1.7217,-2.6498;-1.3623,1.154,-3.0198;.0312,.7376,3.0604;-.9557,1.8629,-1.7124;.5222,-1.6156,-.5252;.8702,-1.0078,-1.2274;1.4394,.086,-2.3529;.6777,.6995,-2.4906;2.0868,.6081,-1.8686;1.9446,-1.4054,1.8049;1.9989,-2.2934,2.1711;1.4939,-1.5214,.9414;-1.3912,2.0479,-.0733;-1.5092,1.1201,.2461;-2.2783,2.4202,-.0804; 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 1548 GEPOL Volume 823.8518 GEPOL Surface-area 681.5782 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00574034 374.01908638 -908.02482672 -1481.13707894 573.11225222 -0.06311021 -1064.70047274 530.69473240 2.00623901 35.000057629072 35.000057629072 70.000115258144 -35.084077450645 -3.126371571749 -38.210449022394 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 -530.2867 -530.0786 -530.0571 -530.0184 -529.9922 -529.9853 -529.7727 -30.5020 -30.2418 -30.1594 -29.9419 -29.8198 -29.5839 -29.4146 -16.1226 -15.9185 -15.8699 -15.8380 -15.7940 -15.7388 -15.5942 -13.2927 -12.8930 -12.5743 -12.2112 -12.0906 -11.9186 -11.4355 -10.1804 -10.0438 -9.9561 -9.9143 -9.8856 -9.8628 -9.7314 3.1556 4.1166 4.4229 5.0972 5.2461 5.5278 6.6739 8.0034 8.1564 8.7193 9.0630 9.4660 9.9081 10.2325 22.4472 22.6999 23.0241 23.6168 23.8507 24.0443 24.5461 24.8902 25.2585 25.5405 26.1816 26.4161 26.8365 27.1301 27.3616 27.7710 28.3216 28.6374 28.7700 29.5858 30.3381 31.2267 31.5681 31.8190 32.0795 32.5220 32.7614 33.0192 33.3613 33.8462 34.4433 34.8637 36.9829 38.0813 39.2060 47.1336 47.6448 48.1410 48.2421 48.2867 48.3586 48.4563 48.4916 48.5995 48.6183 48.7053 48.7731 48.8043 48.8986 48.9888 49.0835 49.2312 49.3980 49.4623 49.6081 51.0863 51.3894 51.9220 53.5202 53.7316 53.9917 54.4269 55.3556 68.2152 68.5461 68.8028 68.8595 69.5262 70.0263 70.3521 74.2196 74.5896 74.8001 75.1529 75.3044 75.7278 76.3445 687.2729 688.4793 692.1875 693.7684 695.4264 695.6470 696.4017 -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 -0.947461 0.453862 0.447647 0.468494 -0.916401 0.455196 -0.917963 0.457536 0.455983 0.461170 -0.900684 0.473230 -0.916497 0.463209 0.460072 -0.914263 0.458932 0.463335 -0.921015 0.458067 0.457549 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 8.9475 0.5461 0.5524 0.5315 8.9164 0.5448 8.9180 0.5425 0.5440 0.5388 8.9007 0.5268 8.9165 0.5368 0.5399 8.9143 0.5411 0.5367 8.9210 0.5419 0.5425 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 -0.9475 0.4539 0.4476 0.4685 -0.9164 0.4552 -0.9180 0.4575 0.4560 0.4612 -0.9007 0.4732 -0.9165 0.4632 0.4601 -0.9143 0.4589 0.4633 -0.9210 0.4581 0.4575 1.5962 0.8163 0.8263 0.7650 1.6197 0.8202 1.6243 0.7747 0.7766 0.8154 1.6873 0.8022 1.6295 0.8131 0.7722 1.6268 0.7735 0.8091 1.6178 0.8202 0.7748 1.5962 0.8163 0.8263 0.7650 1.6197 0.8202 1.6243 0.7747 0.7766 0.8154 1.6873 0.8022 1.6295 0.8131 0.7722 1.6268 0.7735 0.8091 1.6178 0.8202 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 0.6920 0.6799 0.1768 0.1239 0.1479 0.7633 0.6644 0.7772 0.1553 0.7755 0.6478 0.1687 0.1668 0.6204 0.1391 0.1796 0.6448 0.7733 0.7752 0.6677 0.6420 0.7758 0 1 0 2 0 19 1 10 2 4 3 10 4 5 4 8 5 15 6 7 6 9 6 13 9 18 10 11 10 17 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.006718770 -533.957114840943 -0.07068 0.16261 0.09194 -0.80095 -0.09653 -0.89748 -0.41671 -0.14844 -0.56515 1.06458 2.70594 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:-1.655,-.4879,.796;-.9817,-.9404,.2526;-1.2183,-.4042,1.6691;.4883,-2.491,-.9233;-.147,-.2065,3.1082;.6408,-.6262,2.6968;-.6793,1.7217,-2.6498;-1.3623,1.154,-3.0198;.0312,.7376,3.0604;-.9557,1.8629,-1.7124;.5222,-1.6156,-.5252;.8702,-1.0078,-1.2274;1.4394,.086,-2.3529;.6777,.6995,-2.4906;2.0868,.6081,-1.8686;1.9446,-1.4054,1.8049;1.9989,-2.2934,2.1711;1.4939,-1.5214,.9414;-1.3912,2.0479,-.0733;-1.5092,1.1201,.2461;-2.2783,2.4202,-.0804; 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 374.0190863832 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 3.084e-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 0.011 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" 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:-1.655,-.4879,.796;-.9817,-.9404,.2526;-1.2183,-.4042,1.6691;.4883,-2.491,-.9233;-.147,-.2065,3.1082;.6408,-.6262,2.6968;-.6793,1.7217,-2.6498;-1.3623,1.154,-3.0198;.0312,.7376,3.0604;-.9557,1.8629,-1.7124;.5222,-1.6156,-.5252;.8702,-1.0078,-1.2274;1.4394,.086,-2.3529;.6777,.6995,-2.4906;2.0868,.6081,-1.8686;1.9446,-1.4054,1.8049;1.9989,-2.2934,2.1711;1.4939,-1.5214,.9414;-1.3912,2.0479,-.0733;-1.5092,1.1201,.2461;-2.2783,2.4202,-.0804; 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 1548 GEPOL Volume 823.8518 GEPOL Surface-area 681.5782 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00572854 374.01908638 -908.02481493 -1481.13631699 573.11150206 -0.06311007 -1064.69973332 530.69400477 2.00624036 35.000057631929 35.000057631929 70.000115263858 -35.084055799930 -3.126370676320 -38.210426476250 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 -530.2892 -530.0784 -530.0565 -530.0165 -529.9902 -529.9852 -529.7683 -30.5021 -30.2412 -30.1589 -29.9414 -29.8194 -29.5833 -29.4132 -16.1234 -15.9183 -15.8696 -15.8371 -15.7934 -15.7385 -15.5928 -13.2926 -12.8926 -12.5740 -12.2111 -12.0902 -11.9184 -11.4352 -10.1810 -10.0437 -9.9559 -9.9135 -9.8846 -9.8625 -9.7298 3.1558 4.1169 4.4231 5.0974 5.2462 5.5281 6.6743 8.0038 8.1566 8.7196 9.0634 9.4666 9.9085 10.2326 22.4473 22.7003 23.0244 23.6172 23.8509 24.0446 24.5464 24.8906 25.2591 25.5406 26.1819 26.4166 26.8369 27.1305 27.3619 27.7712 28.3217 28.6381 28.7701 29.5863 30.3379 31.2272 31.5682 31.8195 32.0801 32.5224 32.7618 33.0193 33.3615 33.8465 34.4437 34.8641 36.9834 38.0815 39.2067 47.1338 47.6453 48.1413 48.2426 48.2871 48.3590 48.4561 48.4912 48.5999 48.6189 48.7059 48.7732 48.8045 48.8991 48.9898 49.0839 49.2314 49.3984 49.4624 49.6092 51.0866 51.3896 51.9223 53.5204 53.7318 53.9922 54.4274 55.3556 68.2155 68.5465 68.8028 68.8596 69.5269 70.0262 70.3530 74.2197 74.5898 74.8007 75.1534 75.3050 75.7287 76.3441 687.2731 688.4808 692.1879 693.7690 695.4273 695.6475 696.4036 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 -0.947404 0.453839 0.447636 0.468507 -0.916398 0.455205 -0.917942 0.457515 0.455972 0.461162 -0.900729 0.473235 -0.916489 0.463206 0.460071 -0.914254 0.458922 0.463344 -0.921000 0.458052 0.457548 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 8.9474 0.5462 0.5524 0.5315 8.9164 0.5448 8.9179 0.5425 0.5440 0.5388 8.9007 0.5268 8.9165 0.5368 0.5399 8.9143 0.5411 0.5367 8.9210 0.5419 0.5425 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 -0.9474 0.4538 0.4476 0.4685 -0.9164 0.4552 -0.9179 0.4575 0.4560 0.4612 -0.9007 0.4732 -0.9165 0.4632 0.4601 -0.9143 0.4589 0.4633 -0.9210 0.4581 0.4575 1.5963 0.8163 0.8263 0.7650 1.6197 0.8202 1.6243 0.7747 0.7766 0.8154 1.6872 0.8022 1.6295 0.8131 0.7722 1.6268 0.7735 0.8091 1.6178 0.8202 0.7748 1.5963 0.8163 0.8263 0.7650 1.6197 0.8202 1.6243 0.7747 0.7766 0.8154 1.6872 0.8022 1.6295 0.8131 0.7722 1.6268 0.7735 0.8091 1.6178 0.8202 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 0.6920 0.6799 0.1768 0.1239 0.1479 0.7633 0.6644 0.7772 0.1553 0.7755 0.6478 0.1687 0.1669 0.6204 0.1390 0.1796 0.6448 0.7734 0.7752 0.6677 0.6420 0.7758 0 1 0 2 0 19 1 10 2 4 3 10 4 5 4 8 5 15 6 7 6 9 6 13 9 18 10 11 10 17 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.006718770 -533.957103045529 -0.07068 0.16253 0.09185 -0.80095 -0.09649 -0.89745 -0.41671 -0.14829 -0.56501 1.06446 2.70565