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:-2.9426,1.0401,1.0588;-2.2049,.5793,1.505;-2.7002,1.9691,1.1125;3.3973,.7374,.0737;-.3754,-1.7888,-.1969;-.731,-2.683,-.2113;-1.5463,.5135,-1.3824;-2.1627,.7114,-.6538;.56,-1.8588,-.5149;-1.1796,-.3524,-1.131;2.8231,.7281,-.6988;1.9807,1.1353,-.3888;2.1368,-1.8422,-1.0895;2.0439,-1.9308,-2.0431;2.4164,-.9046,-.9515;-.6504,-.2112,1.9998;-.5334,-.6802,2.8313;-.5296,-.8782,1.2893;.4774,1.7897,.1463;.2897,1.2765,.9455;-.1779,1.4463,-.4926; 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 385.8841372992 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 3.179e-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 0.012 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:-2.9426,1.0401,1.0588;-2.2049,.5793,1.505;-2.7002,1.9691,1.1125;3.3973,.7374,.0737;-.3754,-1.7888,-.1969;-.731,-2.683,-.2113;-1.5463,.5135,-1.3824;-2.1627,.7114,-.6538;.56,-1.8588,-.5149;-1.1796,-.3524,-1.131;2.8231,.7281,-.6988;1.9807,1.1353,-.3888;2.1368,-1.8422,-1.0895;2.0439,-1.9308,-2.0431;2.4164,-.9046,-.9515;-.6504,-.2112,1.9998;-.5334,-.6802,2.8313;-.5296,-.8782,1.2893;.4774,1.7897,.1463;.2897,1.2765,.9455;-.1779,1.4463,-.4926; 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 1526 GEPOL Volume 822.1547 GEPOL Surface-area 667.3821 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00694770 385.88413730 -919.89108500 -1504.61344656 584.72236156 -0.06146387 -1064.67143952 530.66449181 2.00629862 35.000019986988 35.000019986988 70.000039973976 -35.077322449482 -3.125154280661 -38.202476730143 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 -530.2567 -530.2112 -530.0565 -530.0561 -530.0421 -530.0115 -529.8175 -30.5143 -30.2320 -30.1771 -29.9113 -29.9080 -29.6116 -29.5123 -16.2586 -16.0981 -15.8524 -15.8454 -15.7149 -15.6614 -15.5480 -13.2088 -13.0564 -12.4951 -12.3300 -12.0373 -11.8837 -11.4412 -10.2081 -10.1085 -10.0115 -9.9692 -9.9382 -9.8918 -9.7345 2.9354 4.1655 4.5870 4.9936 5.3513 6.0303 6.6625 7.8305 8.0395 8.5384 8.8204 9.1039 9.5795 10.0236 22.4112 22.6406 22.8619 23.6658 23.9521 24.1305 24.8818 25.0648 25.2906 25.9074 26.0838 26.3706 26.8220 26.9677 27.8498 27.9917 28.3214 28.5187 29.2430 29.4219 30.2723 31.1480 31.4831 31.7152 31.9969 32.2012 32.8098 33.4409 33.5598 34.0945 34.7264 36.8183 36.9623 38.4686 38.6742 46.8079 47.3439 48.1344 48.1732 48.2310 48.4273 48.4799 48.5279 48.6019 48.6573 48.7505 48.7971 48.8941 48.9248 49.0342 49.1280 49.4086 49.5445 49.6693 50.5340 50.8561 51.2058 52.1054 53.5867 54.0597 54.3453 55.2721 55.4813 67.2107 68.0375 68.5252 68.7234 69.1443 69.6401 70.4270 73.3188 73.9047 74.0294 74.3406 74.9322 75.3898 76.1293 687.0362 688.5294 692.0072 692.6274 694.9432 695.3268 696.1658 -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 -0.913698 0.455335 0.455273 0.458853 -0.903211 0.468079 -0.937213 0.440442 0.471926 0.449002 -0.916857 0.461823 -0.917319 0.459328 0.463214 -0.905204 0.466959 0.469347 -0.921693 0.450280 0.445333 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 8.9137 0.5447 0.5447 0.5411 8.9032 0.5319 8.9372 0.5596 0.5281 0.5510 8.9169 0.5382 8.9173 0.5407 0.5368 8.9052 0.5330 0.5307 8.9217 0.5497 0.5547 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 -0.9137 0.4553 0.4553 0.4589 -0.9032 0.4681 -0.9372 0.4404 0.4719 0.4490 -0.9169 0.4618 -0.9173 0.4593 0.4632 -0.9052 0.4670 0.4693 -0.9217 0.4503 0.4453 1.6184 0.8172 0.7777 0.7734 1.6788 0.7658 1.5967 0.8301 0.8034 0.8190 1.6260 0.8139 1.6275 0.7730 0.8127 1.6644 0.7679 0.8008 1.6213 0.8109 0.8292 1.6184 0.8172 0.7777 0.7734 1.6788 0.7658 1.5967 0.8301 0.8034 0.8190 1.6260 0.8139 1.6275 0.7730 0.8127 1.6644 0.7679 0.8008 1.6213 0.8109 0.8292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6846 0.7778 0.1279 0.1307 0.7747 0.7639 0.6244 0.1112 0.1410 0.7040 0.7075 0.1437 0.1769 0.6518 0.1681 0.1619 0.7740 0.6451 0.7650 0.6544 0.7270 0.6868 0 1 0 2 0 7 1 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 20 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007350087 -533.956359337289 0.51896 0.14329 0.66225 -1.57402 -0.22970 -1.80372 1.41153 0.14661 1.55815 2.47382 6.28796 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:-2.9425,1.0376,1.0578;-2.2036,.5806,1.5055;-2.7079,1.969,1.1195;3.3938,.7373,.0748;-.3744,-1.7881,-.1975;-.7322,-2.6808,-.2139;-1.5434,.5146,-1.3801;-2.1587,.7141,-.6514;.5603,-1.8583,-.5183;-1.182,-.3535,-1.1296;2.8227,.7281,-.6991;1.9796,1.1359,-.3923;2.1377,-1.8437,-1.0864;2.0495,-1.9387,-2.0399;2.4168,-.9052,-.9552;-.6476,-.2105,1.9981;-.5385,-.6808,2.8298;-.529,-.8792,1.289;.479,1.791,.1434;.2919,1.2799,.9441;-.1804,1.4476,-.4908; 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 385.9742071101 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 3.175e-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:-2.9425,1.0376,1.0578;-2.2036,.5806,1.5055;-2.7079,1.969,1.1195;3.3938,.7373,.0748;-.3744,-1.7881,-.1975;-.7322,-2.6808,-.2139;-1.5434,.5146,-1.3801;-2.1587,.7141,-.6514;.5603,-1.8583,-.5183;-1.182,-.3535,-1.1296;2.8227,.7281,-.6991;1.9796,1.1359,-.3923;2.1377,-1.8437,-1.0864;2.0495,-1.9387,-2.0399;2.4168,-.9052,-.9552;-.6476,-.2105,1.9981;-.5385,-.6808,2.8298;-.529,-.8792,1.289;.479,1.791,.1434;.2919,1.2799,.9441;-.1804,1.4476,-.4908; 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 1528 GEPOL Volume 822.1301 GEPOL Surface-area 667.2801 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00696985 385.97420711 -919.98117696 -1504.80582083 584.82464387 -0.06139295 -1064.67649639 530.66952653 2.00628912 35.000017006422 35.000017006422 70.000034012844 -35.078035566108 -3.125273371962 -38.203308938070 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 -530.2535 -530.2088 -530.0614 -530.0550 -530.0341 -530.0092 -529.8152 -30.5164 -30.2332 -30.1800 -29.9140 -29.9068 -29.6143 -29.5134 -16.2539 -16.1008 -15.8503 -15.8476 -15.7111 -15.6583 -15.5477 -13.2105 -13.0597 -12.4917 -12.3346 -12.0423 -11.8879 -11.4410 -10.2077 -10.1055 -10.0103 -9.9721 -9.9368 -9.8913 -9.7349 2.9406 4.1665 4.5926 4.9935 5.3518 6.0336 6.6698 7.8372 8.0400 8.5391 8.8347 9.1101 9.5922 10.0298 22.4005 22.6212 22.8583 23.6684 23.9507 24.1285 24.8854 25.0607 25.2899 25.9153 26.0806 26.3829 26.8329 26.9718 27.8580 27.9992 28.3188 28.5239 29.2478 29.4374 30.2832 31.1469 31.4959 31.7109 32.0076 32.2074 32.8151 33.4460 33.5616 34.0969 34.7251 36.8172 36.9575 38.4702 38.6609 46.8153 47.3478 48.1329 48.1689 48.2288 48.4217 48.4789 48.5263 48.6026 48.6566 48.7489 48.7989 48.8943 48.9262 49.0330 49.1298 49.4038 49.5382 49.6621 50.5490 50.8580 51.2053 52.1109 53.5851 54.0547 54.3370 55.2615 55.4919 67.2402 68.0284 68.5627 68.7399 69.1803 69.6518 70.4434 73.3159 73.9299 74.0310 74.3378 74.9406 75.4172 76.1649 687.0411 688.5421 692.0174 692.6370 694.9650 695.3377 696.1869 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 -0.913475 0.455292 0.455333 0.458745 -0.903321 0.468002 -0.937295 0.440602 0.472019 0.448998 -0.917041 0.461884 -0.917148 0.459395 0.463274 -0.905236 0.466835 0.469301 -0.921843 0.450278 0.445401 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 8.9135 0.5447 0.5447 0.5413 8.9033 0.5320 8.9373 0.5594 0.5280 0.5510 8.9170 0.5381 8.9171 0.5406 0.5367 8.9052 0.5332 0.5307 8.9218 0.5497 0.5546 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 -0.9135 0.4553 0.4553 0.4587 -0.9033 0.4680 -0.9373 0.4406 0.4720 0.4490 -0.9170 0.4619 -0.9171 0.4594 0.4633 -0.9052 0.4668 0.4693 -0.9218 0.4503 0.4454 1.6187 0.8172 0.7776 0.7735 1.6787 0.7659 1.5969 0.8300 0.8033 0.8190 1.6256 0.8139 1.6279 0.7729 0.8126 1.6642 0.7679 0.8008 1.6213 0.8107 0.8292 1.6187 0.8172 0.7776 0.7735 1.6787 0.7659 1.5969 0.8300 0.8033 0.8190 1.6256 0.8139 1.6279 0.7729 0.8126 1.6642 0.7679 0.8008 1.6213 0.8107 0.8292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6845 0.7779 0.1283 0.1307 0.7747 0.7639 0.6240 0.1113 0.1410 0.7036 0.7074 0.1444 0.1771 0.6516 0.1679 0.1621 0.7739 0.6452 0.7651 0.6545 0.7274 0.6863 0 1 0 2 0 7 1 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 20 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007350039 -533.956344656673 0.49669 0.14150 0.63819 -1.57340 -0.23037 -1.80378 1.41403 0.14536 1.55939 2.46831 6.27396 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:-2.9454,1.0378,1.0602;-2.2056,.5791,1.5048;-2.7089,1.9687,1.1221;3.3928,.7374,.0722;-.374,-1.7872,-.1999;-.7327,-2.6795,-.2165;-1.5439,.5173,-1.3769;-2.1592,.7124,-.6469;.5624,-1.8582,-.5164;-1.1785,-.3497,-1.1283;2.8205,.7274,-.7007;1.978,1.1357,-.3926;2.1384,-1.8473,-1.0852;2.0526,-1.9392,-2.0392;2.418,-.9093,-.9508;-.6487,-.2107,1.997;-.5405,-.6822,2.828;-.5269,-.8784,1.2874;.4787,1.7939,.1409;.2929,1.2824,.9416;-.1788,1.4463,-.4932; 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 385.9526124193 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 3.176e-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 0.012 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:-2.9454,1.0378,1.0602;-2.2056,.5791,1.5048;-2.7089,1.9687,1.1221;3.3928,.7374,.0722;-.374,-1.7872,-.1999;-.7327,-2.6795,-.2165;-1.5439,.5173,-1.3769;-2.1592,.7124,-.6469;.5624,-1.8582,-.5164;-1.1785,-.3497,-1.1283;2.8205,.7274,-.7007;1.978,1.1357,-.3926;2.1384,-1.8473,-1.0852;2.0526,-1.9392,-2.0392;2.418,-.9093,-.9508;-.6487,-.2107,1.997;-.5405,-.6822,2.828;-.5269,-.8784,1.2874;.4787,1.7939,.1409;.2929,1.2824,.9416;-.1788,1.4463,-.4932; 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 822.0000 GEPOL Surface-area 667.1163 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00694265 385.95261242 -919.95955507 -1504.75169993 584.79214486 -0.06148667 -1064.67571710 530.66877445 2.00629049 35.000017124718 35.000017124718 70.000034249435 -35.078033255587 -3.125279436934 -38.203312692520 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 -530.2505 -530.2069 -530.0680 -530.0512 -530.0284 -530.0124 -529.8160 -30.5162 -30.2331 -30.1801 -29.9142 -29.9078 -29.6146 -29.5130 -16.2509 -16.1017 -15.8502 -15.8438 -15.7125 -15.6533 -15.5474 -13.2108 -13.0601 -12.4952 -12.3372 -12.0417 -11.8895 -11.4425 -10.2064 -10.1062 -10.0093 -9.9727 -9.9374 -9.8898 -9.7359 2.9396 4.1657 4.5948 4.9951 5.3519 6.0347 6.6693 7.8387 8.0372 8.5414 8.8342 9.1139 9.5949 10.0266 22.3944 22.6323 22.8556 23.6653 23.9450 24.1238 24.8857 25.0557 25.2960 25.9155 26.0795 26.3909 26.8313 26.9730 27.8649 27.9993 28.3241 28.5294 29.2395 29.4393 30.2851 31.1418 31.4973 31.7124 32.0177 32.2192 32.8223 33.4518 33.5648 34.0972 34.7155 36.8361 36.9612 38.4654 38.6794 46.8161 47.3527 48.1321 48.1649 48.2272 48.4221 48.4789 48.5242 48.6047 48.6583 48.7486 48.7999 48.8959 48.9269 49.0314 49.1307 49.4044 49.5421 49.6587 50.5421 50.8549 51.2098 52.1068 53.5791 54.0586 54.3328 55.2604 55.4889 67.2502 68.0264 68.5679 68.7397 69.1707 69.6516 70.4544 73.3223 73.9163 74.0337 74.3530 74.9363 75.4348 76.1410 687.0417 688.5474 692.0171 692.6398 694.9850 695.3364 696.1921 -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 -0.913503 0.455305 0.455360 0.458676 -0.903394 0.467989 -0.937176 0.440577 0.472072 0.449037 -0.917105 0.461814 -0.917002 0.459470 0.463263 -0.905272 0.466794 0.469236 -0.921802 0.450207 0.445451 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 8.9135 0.5447 0.5446 0.5413 8.9034 0.5320 8.9372 0.5594 0.5279 0.5510 8.9171 0.5382 8.9170 0.5405 0.5367 8.9053 0.5332 0.5308 8.9218 0.5498 0.5545 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 -0.9135 0.4553 0.4554 0.4587 -0.9034 0.4680 -0.9372 0.4406 0.4721 0.4490 -0.9171 0.4618 -0.9170 0.4595 0.4633 -0.9053 0.4668 0.4692 -0.9218 0.4502 0.4455 1.6187 0.8172 0.7776 0.7735 1.6786 0.7659 1.5973 0.8301 0.8032 0.8190 1.6255 0.8140 1.6281 0.7729 0.8126 1.6640 0.7680 0.8009 1.6214 0.8107 0.8293 1.6187 0.8172 0.7776 0.7735 1.6786 0.7659 1.5973 0.8301 0.8032 0.8190 1.6255 0.8140 1.6281 0.7729 0.8126 1.6640 0.7680 0.8009 1.6214 0.8107 0.8293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6845 0.7779 0.1284 0.1308 0.7748 0.7639 0.6238 0.1115 0.1410 0.7035 0.7073 0.1449 0.1773 0.6516 0.1677 0.1622 0.7739 0.6454 0.7652 0.6546 0.7277 0.6858 0 1 0 2 0 7 1 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 20 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007351090 -533.956309708999 0.51132 0.14173 0.65305 -1.57898 -0.23115 -1.81012 1.41622 0.14377 1.55999 2.47721 6.29658 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:-2.9462,1.0362,1.0608;-2.2065,.5787,1.507;-2.7116,1.9672,1.1228;3.3913,.7364,.0724;-.3729,-1.7873,-.2008;-.7321,-2.6795,-.2178;-1.5424,.5188,-1.3749;-2.1594,.7164,-.6466;.563,-1.8583,-.5185;-1.1788,-.3486,-1.1241;2.8205,.7274,-.702;1.9773,1.1356,-.3951;2.1403,-1.8487,-1.0832;2.055,-1.943,-2.0371;2.4183,-.9101,-.9506;-.6488,-.211,1.9967;-.5398,-.6834,2.8273;-.5295,-.8784,1.2864;.4797,1.7951,.1396;.2933,1.2838,.9401;-.1795,1.4494,-.4946; 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 385.9287661556 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 3.174e-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:-2.9462,1.0362,1.0608;-2.2065,.5787,1.507;-2.7116,1.9672,1.1228;3.3913,.7364,.0724;-.3729,-1.7873,-.2008;-.7321,-2.6795,-.2178;-1.5424,.5188,-1.3749;-2.1594,.7164,-.6466;.563,-1.8583,-.5185;-1.1788,-.3486,-1.1241;2.8205,.7274,-.702;1.9773,1.1356,-.3951;2.1403,-1.8487,-1.0832;2.055,-1.943,-2.0371;2.4183,-.9101,-.9506;-.6488,-.211,1.9967;-.5398,-.6834,2.8273;-.5295,-.8784,1.2864;.4797,1.7951,.1396;.2933,1.2838,.9401;-.1795,1.4494,-.4946; 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 1528 GEPOL Volume 822.0580 GEPOL Surface-area 667.2205 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00695639 385.92876616 -919.93572255 -1504.70764720 584.77192466 -0.06146225 -1064.67341205 530.66645566 2.00629492 35.000017797781 35.000017797781 70.000035595563 -35.077768923285 -3.125273080981 -38.203042004266 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 -530.2526 -530.2068 -530.0620 -530.0541 -530.0286 -530.0123 -529.8153 -30.5146 -30.2314 -30.1786 -29.9120 -29.9080 -29.6119 -29.5102 -16.2493 -16.1016 -15.8499 -15.8393 -15.7133 -15.6521 -15.5463 -13.2102 -13.0577 -12.4933 -12.3365 -12.0432 -11.8899 -11.4425 -10.2065 -10.1043 -10.0073 -9.9726 -9.9363 -9.8895 -9.7341 2.9399 4.1650 4.5937 4.9952 5.3511 6.0349 6.6698 7.8370 8.0363 8.5424 8.8325 9.1139 9.5970 10.0269 22.3932 22.6255 22.8563 23.6717 23.9456 24.1247 24.8869 25.0544 25.2932 25.9142 26.0794 26.3907 26.8352 26.9726 27.8628 27.9982 28.3253 28.5276 29.2365 29.4403 30.2827 31.1376 31.5027 31.7078 32.0187 32.2244 32.8262 33.4480 33.5630 34.0981 34.7070 36.8372 36.9640 38.4697 38.6755 46.8225 47.3520 48.1318 48.1656 48.2291 48.4235 48.4790 48.5255 48.6053 48.6586 48.7485 48.8007 48.8966 48.9271 49.0326 49.1354 49.4064 49.5406 49.6542 50.5357 50.8583 51.2094 52.1000 53.5805 54.0588 54.3308 55.2486 55.4963 67.2421 68.0319 68.5689 68.7390 69.1628 69.6474 70.4514 73.3276 73.9175 74.0323 74.3422 74.9355 75.4382 76.1508 687.0436 688.5461 692.0130 692.6427 694.9869 695.3378 696.1953 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 -0.913486 0.455322 0.455337 0.458668 -0.903428 0.468029 -0.937166 0.440570 0.472100 0.449144 -0.917158 0.461759 -0.916913 0.459468 0.463245 -0.905291 0.466757 0.469194 -0.921852 0.450114 0.445587 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 8.9135 0.5447 0.5447 0.5413 8.9034 0.5320 8.9372 0.5594 0.5279 0.5509 8.9172 0.5382 8.9169 0.5405 0.5368 8.9053 0.5332 0.5308 8.9219 0.5499 0.5544 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 -0.9135 0.4553 0.4553 0.4587 -0.9034 0.4680 -0.9372 0.4406 0.4721 0.4491 -0.9172 0.4618 -0.9169 0.4595 0.4632 -0.9053 0.4668 0.4692 -0.9219 0.4501 0.4456 1.6188 0.8172 0.7776 0.7736 1.6786 0.7659 1.5975 0.8301 0.8032 0.8189 1.6254 0.8141 1.6283 0.7729 0.8126 1.6639 0.7680 0.8009 1.6214 0.8107 0.8291 1.6188 0.8172 0.7776 0.7736 1.6786 0.7659 1.5975 0.8301 0.8032 0.8189 1.6254 0.8141 1.6283 0.7729 0.8126 1.6639 0.7680 0.8009 1.6214 0.8107 0.8291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6844 0.7779 0.1285 0.1309 0.7748 0.7639 0.6237 0.1116 0.1409 0.7034 0.7070 0.1453 0.1774 0.6515 0.1677 0.1624 0.7739 0.6455 0.7652 0.6547 0.7280 0.6854 0 1 0 2 0 7 1 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 20 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007349704 -533.956313144762 0.50032 0.14037 0.64069 -1.57708 -0.23182 -1.80890 1.41428 0.14258 1.55686 2.47111 6.28107 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:-2.9462,1.0362,1.0608;-2.2065,.5787,1.507;-2.7116,1.9672,1.1228;3.3913,.7364,.0724;-.3729,-1.7873,-.2008;-.7321,-2.6795,-.2178;-1.5424,.5188,-1.3749;-2.1594,.7164,-.6466;.563,-1.8583,-.5185;-1.1788,-.3486,-1.1241;2.8205,.7274,-.702;1.9773,1.1356,-.3951;2.1403,-1.8487,-1.0832;2.055,-1.943,-2.0371;2.4183,-.9101,-.9506;-.6488,-.211,1.9967;-.5398,-.6834,2.8273;-.5295,-.8784,1.2864;.4797,1.7951,.1396;.2933,1.2838,.9401;-.1795,1.4494,-.4946; 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 385.9287661556 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 3.174e-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:-2.9462,1.0362,1.0608;-2.2065,.5787,1.507;-2.7116,1.9672,1.1228;3.3913,.7364,.0724;-.3729,-1.7873,-.2008;-.7321,-2.6795,-.2178;-1.5424,.5188,-1.3749;-2.1594,.7164,-.6466;.563,-1.8583,-.5185;-1.1788,-.3486,-1.1241;2.8205,.7274,-.702;1.9773,1.1356,-.3951;2.1403,-1.8487,-1.0832;2.055,-1.943,-2.0371;2.4183,-.9101,-.9506;-.6488,-.211,1.9967;-.5398,-.6834,2.8273;-.5295,-.8784,1.2864;.4797,1.7951,.1396;.2933,1.2838,.9401;-.1795,1.4494,-.4946; 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 1528 GEPOL Volume 822.0580 GEPOL Surface-area 667.2205 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00700797 385.92876616 -919.93577413 -1504.70788358 584.77210945 -0.06146172 -1064.67402599 530.66701802 2.00629395 35.000017802101 35.000017802101 70.000035604201 -35.077658611714 -3.125270683136 -38.202929294850 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 -530.2523 -530.2085 -530.0688 -530.0547 -530.0329 -530.0098 -529.8184 -30.5154 -30.2324 -30.1794 -29.9131 -29.9078 -29.6135 -29.5111 -16.2496 -16.1018 -15.8517 -15.8407 -15.7128 -15.6527 -15.5475 -13.2105 -13.0588 -12.4939 -12.3370 -12.0437 -11.8910 -11.4431 -10.2069 -10.1046 -10.0081 -9.9744 -9.9363 -9.8904 -9.7351 2.9396 4.1647 4.5932 4.9952 5.3506 6.0345 6.6694 7.8368 8.0358 8.5419 8.8319 9.1135 9.5962 10.0261 22.3926 22.6251 22.8560 23.6715 23.9453 24.1240 24.8864 25.0538 25.2926 25.9138 26.0790 26.3903 26.8342 26.9724 27.8622 27.9975 28.3246 28.5273 29.2361 29.4399 30.2824 31.1368 31.5026 31.7074 32.0173 32.2235 32.8256 33.4468 33.5629 34.0973 34.7067 36.8365 36.9634 38.4691 38.6752 46.8219 47.3514 48.1311 48.1650 48.2280 48.4228 48.4786 48.5251 48.6050 48.6576 48.7483 48.8002 48.8958 48.9263 49.0315 49.1346 49.4053 49.5404 49.6536 50.5355 50.8580 51.2086 52.0994 53.5796 54.0581 54.3303 55.2482 55.4961 67.2416 68.0324 68.5682 68.7379 69.1616 69.6468 70.4510 73.3273 73.9167 74.0320 74.3420 74.9344 75.4373 76.1500 687.0430 688.5429 692.0132 692.6411 694.9855 695.3342 696.1936 -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 -0.913465 0.455304 0.455344 0.458654 -0.903439 0.468042 -0.937233 0.440610 0.472092 0.449167 -0.917184 0.461774 -0.916919 0.459514 0.463225 -0.905292 0.466737 0.469189 -0.921864 0.450056 0.445687 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 8.9135 0.5447 0.5447 0.5413 8.9034 0.5320 8.9372 0.5594 0.5279 0.5508 8.9172 0.5382 8.9169 0.5405 0.5368 8.9053 0.5333 0.5308 8.9219 0.5499 0.5543 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 -0.9135 0.4553 0.4553 0.4587 -0.9034 0.4680 -0.9372 0.4406 0.4721 0.4492 -0.9172 0.4618 -0.9169 0.4595 0.4632 -0.9053 0.4667 0.4692 -0.9219 0.4501 0.4457 1.6188 0.8172 0.7776 0.7736 1.6785 0.7659 1.5975 0.8300 0.8032 0.8189 1.6254 0.8141 1.6283 0.7729 0.8126 1.6639 0.7680 0.8009 1.6214 0.8107 0.8290 1.6188 0.8172 0.7776 0.7736 1.6785 0.7659 1.5975 0.8300 0.8032 0.8189 1.6254 0.8141 1.6283 0.7729 0.8126 1.6639 0.7680 0.8009 1.6214 0.8107 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6844 0.7779 0.1285 0.1309 0.7748 0.7639 0.6236 0.1117 0.1409 0.7034 0.7069 0.1454 0.1774 0.6514 0.1677 0.1624 0.7739 0.6455 0.7652 0.6547 0.7281 0.6852 0 1 0 2 0 7 1 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 20 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007349704 -533.956364730215 0.50032 0.14038 0.64070 -1.57708 -0.23183 -1.80891 1.41428 0.14225 1.55653 2.47092 6.28057