Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9847,2.517,.0939;-1.6634,1.8907,-.2235;-.9511,3.2031,-.5771;-2.2864,-.1151,-1.274;-.693,-1.2184,1.0369;-.871,-1.6074,-1.2604;.771,.2752,-3.0399;1.4387,-.3688,-3.2977;1.1456,.869,-.392;1.8515,.9313,.2912;1.0223,.5337,-2.1305;.4461,1.5115,-.1475;.0822,-1.507,.5102;.451,-.6662,.1582;-2.7459,.5427,-.7022;-3.6201,.6735,-1.0849;-1.3042,-1.3032,-2.0734;-.6168,-.7577,-2.5078;3.0079,.7429,1.6094;2.7703,-.1743,1.8734;2.6537,1.2952,2.3146;2.2276,-1.8334,2.2051;1.4329,-1.8059,1.6302;2.858,-2.382,1.7194;-2.1395,-.4541,1.8058;-2.5113,-.1234,.9636;-1.7376,.329,2.1954; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.4999282051 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 3.435e-02 Time for diagonalization 0.010 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 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9847,2.517,.0939;-1.6634,1.8907,-.2235;-.9511,3.2031,-.5771;-2.2864,-.1151,-1.274;-.693,-1.2184,1.0369;-.871,-1.6074,-1.2604;.771,.2752,-3.0399;1.4387,-.3688,-3.2977;1.1456,.869,-.392;1.8515,.9313,.2912;1.0223,.5337,-2.1305;.4461,1.5115,-.1475;.0822,-1.507,.5102;.451,-.6662,.1582;-2.7459,.5427,-.7022;-3.6201,.6735,-1.0849;-1.3042,-1.3032,-2.0734;-.6168,-.7577,-2.5078;3.0079,.7429,1.6094;2.7703,-.1743,1.8734;2.6537,1.2952,2.3146;2.2276,-1.8334,2.2051;1.4329,-1.8059,1.6302;2.858,-2.382,1.7194;-2.1395,-.4541,1.8058;-2.5113,-.1234,.9636;-1.7376,.329,2.1954; 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 1959 GEPOL Volume 1052.4047 GEPOL Surface-area 842.4855 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58943614 595.49992821 -1282.08936434 -2132.86837225 850.77900791 -0.07176911 -1368.85457006 682.26513392 2.00633816 44.999980319856 44.999980319856 89.999960639712 -45.097113806689 -4.021084450316 -49.118198257005 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3601 -530.1186 -530.1130 -530.0650 -530.0600 -530.0581 -529.9915 -529.9626 -529.9526 -30.5588 -30.3225 -30.1736 -30.1361 -30.0228 -29.8755 -29.7521 -29.6431 -29.3702 -16.2912 -16.1559 -15.9688 -15.9220 -15.7931 -15.7612 -15.7262 -15.6810 -15.5331 -13.1357 -13.0622 -12.7687 -12.4755 -12.3811 -12.2885 -11.9663 -11.8032 -11.4714 -10.2432 -10.0890 -10.0481 -10.0152 -9.9774 -9.9594 -9.8971 -9.8342 -9.7629 2.8163 3.9622 4.3746 4.7197 4.9974 5.2073 5.7289 6.5409 7.2092 7.9211 8.2719 8.5170 8.7631 9.2155 9.3830 9.5940 9.6277 9.8412 22.2707 22.5682 23.0633 23.4010 23.4184 23.7463 23.8973 24.0683 24.7981 25.1924 25.4062 25.7649 26.0864 26.2812 26.4559 26.7979 27.1185 27.1847 27.4687 28.0390 28.0496 28.6007 28.7608 29.0256 29.8940 30.3893 30.8789 31.0843 31.2751 31.6436 32.0171 32.2193 32.6202 32.8721 33.5109 33.8511 33.9086 34.3093 34.5443 35.5830 36.6348 37.7444 38.9742 39.4673 39.7361 46.2227 47.4872 47.9878 48.0680 48.1989 48.2165 48.3591 48.4585 48.4680 48.5098 48.5564 48.6904 48.6939 48.7304 48.7567 48.7914 48.9106 48.9948 49.1136 49.1913 49.2371 49.2702 49.3977 49.4569 49.6725 50.4336 51.1424 51.6819 52.9042 53.2673 53.8223 53.9732 54.3354 54.8189 55.1567 56.7153 67.6507 67.9058 68.3361 68.6469 68.8724 69.0853 69.8134 70.9258 72.3314 73.5533 73.5766 73.8006 74.0968 74.2693 74.6037 74.9832 75.3529 75.6008 686.8486 688.3585 690.7217 691.9661 694.0222 694.2700 695.1959 695.5353 697.0173 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910441 0.464855 0.461044 0.466792 0.451861 0.444161 -0.912760 0.458485 -0.940062 0.463423 0.463460 0.460680 -0.935240 0.453509 -0.898414 0.471910 -0.930606 0.450391 -0.912429 0.455498 0.458586 -0.912977 0.458184 0.458734 -0.907640 0.461285 0.457711 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9104 0.5351 0.5390 0.5332 0.5481 0.5558 8.9128 0.5415 8.9401 0.5366 0.5365 0.5393 8.9352 0.5465 8.8984 0.5281 8.9306 0.5496 8.9124 0.5445 0.5414 8.9130 0.5418 0.5413 8.9076 0.5387 0.5423 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9104 0.4649 0.4610 0.4668 0.4519 0.4442 -0.9128 0.4585 -0.9401 0.4634 0.4635 0.4607 -0.9352 0.4535 -0.8984 0.4719 -0.9306 0.4504 -0.9124 0.4555 0.4586 -0.9130 0.4582 0.4587 -0.9076 0.4613 0.4577 1.6320 0.8054 0.7722 0.8091 0.8226 0.8210 1.6276 0.7744 1.6418 0.8131 0.8075 0.8130 1.6398 0.8214 1.6864 0.7630 1.6124 0.8248 1.6284 0.8197 0.7739 1.6273 0.8161 0.7737 1.6353 0.8091 0.7759 1.6320 0.8054 0.7722 0.8091 0.8226 0.8210 1.6276 0.7744 1.6418 0.8131 0.8075 0.8130 1.6398 0.8214 1.6864 0.7630 1.6124 0.8248 1.6284 0.8197 0.7739 1.6273 0.8161 0.7737 1.6353 0.8091 0.7759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6748 0.7731 0.1554 0.1268 0.6345 0.1717 0.6746 0.1484 0.1039 0.7166 0.7758 0.6766 0.1476 0.6501 0.1280 0.6547 0.1531 0.1592 0.6580 0.1478 0.7606 0.1264 0.6786 0.6642 0.7753 0.1549 0.6665 0.7756 0.6814 0.7746 0 1 0 2 0 11 1 14 3 14 3 16 4 12 4 24 5 12 5 16 6 7 6 10 6 17 8 9 8 10 8 11 8 13 9 18 12 13 12 22 14 15 14 25 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010310950 -686.520841558774 -0.12178 -0.17743 -0.29921 1.20752 0.19840 1.40592 -0.29480 0.01846 -0.27634 1.46372 3.72049 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.986,2.5166,.0984;-1.665,1.8908,-.2228;-.9417,3.1979,-.5793;-2.2827,-.1057,-1.2804;-.6923,-1.2168,1.0351;-.8732,-1.6092,-1.2613;.7723,.2729,-3.0391;1.4378,-.3734,-3.2942;1.1436,.8681,-.3895;1.851,.9296,.2909;1.0227,.5332,-2.13;.4445,1.5123,-.1443;.0828,-1.5092,.5104;.4552,-.6694,.1598;-2.749,.5446,-.7031;-3.6218,.6744,-1.0868;-1.3094,-1.2982,-2.0709;-.618,-.7575,-2.5065;3.0069,.7472,1.6057;2.7804,-.172,1.8697;2.6492,1.2948,2.3115;2.2298,-1.8251,2.2026;1.4296,-1.8043,1.6344;2.8521,-2.3791,1.7202;-2.1434,-.4599,1.8026;-2.5017,-.1211,.9584;-1.7399,.3163,2.2048; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.6287331889 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 3.429e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.986,2.5166,.0984;-1.665,1.8908,-.2228;-.9417,3.1979,-.5793;-2.2827,-.1057,-1.2804;-.6923,-1.2168,1.0351;-.8732,-1.6092,-1.2613;.7723,.2729,-3.0391;1.4378,-.3734,-3.2942;1.1436,.8681,-.3895;1.851,.9296,.2909;1.0227,.5332,-2.13;.4445,1.5123,-.1443;.0828,-1.5092,.5104;.4552,-.6694,.1598;-2.749,.5446,-.7031;-3.6218,.6744,-1.0868;-1.3094,-1.2982,-2.0709;-.618,-.7575,-2.5065;3.0069,.7472,1.6057;2.7804,-.172,1.8697;2.6492,1.2948,2.3115;2.2298,-1.8251,2.2026;1.4296,-1.8043,1.6344;2.8521,-2.3791,1.7202;-2.1434,-.4599,1.8026;-2.5017,-.1211,.9584;-1.7399,.3163,2.2048; 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 1957 GEPOL Volume 1052.0976 GEPOL Surface-area 842.1961 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58960539 595.62873319 -1282.21833858 -2133.11864398 850.90030541 -0.07159722 -1368.86001258 682.27040720 2.00633063 44.999981831909 44.999981831909 89.999963663817 -45.097781487030 -4.021256096914 -49.119037583944 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3523 -530.1320 -530.1136 -530.0590 -530.0586 -530.0512 -529.9815 -529.9659 -529.9623 -30.5571 -30.3291 -30.1759 -30.1331 -30.0253 -29.8830 -29.7581 -29.6392 -29.3707 -16.2932 -16.1566 -15.9573 -15.9252 -15.8040 -15.7695 -15.7315 -15.6783 -15.5327 -13.1353 -13.0653 -12.7735 -12.4760 -12.3864 -12.2923 -11.9676 -11.7994 -11.4731 -10.2386 -10.0873 -10.0455 -10.0187 -9.9826 -9.9628 -9.8977 -9.8322 -9.7604 2.8185 3.9764 4.3776 4.7198 4.9994 5.2186 5.7340 6.5430 7.2148 7.9283 8.2914 8.5379 8.7467 9.2056 9.3900 9.6029 9.6257 9.8536 22.2604 22.5829 23.0547 23.4052 23.4282 23.7357 23.8973 24.0653 24.7944 25.1863 25.3888 25.7637 26.0922 26.2838 26.4682 26.7988 27.1256 27.1792 27.4638 28.0406 28.0479 28.6106 28.7541 29.0314 29.8855 30.3984 30.8905 31.0886 31.2840 31.6498 32.0267 32.2115 32.6295 32.8863 33.5231 33.8546 33.9193 34.3245 34.5220 35.5789 36.6637 37.7579 38.9449 39.4770 39.7686 46.2289 47.4898 47.9879 48.0706 48.1945 48.2099 48.3526 48.4554 48.4734 48.5151 48.5535 48.6833 48.6906 48.7267 48.7583 48.7946 48.9089 48.9984 49.1146 49.1889 49.2338 49.2766 49.3879 49.4538 49.6600 50.4219 51.1371 51.6554 52.8983 53.2750 53.8277 53.9447 54.3245 54.8171 55.1472 56.7454 67.7515 67.8833 68.3662 68.6636 68.8620 69.0685 69.8523 70.9285 72.3603 73.5522 73.6264 73.8305 74.0959 74.3078 74.6087 74.9842 75.3578 75.6277 686.8584 688.3540 690.7186 692.0128 694.0269 694.2690 695.2043 695.5592 697.0327 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910414 0.464858 0.461108 0.467162 0.451612 0.444283 -0.912608 0.458519 -0.940402 0.463561 0.463346 0.460407 -0.935333 0.453480 -0.898881 0.471855 -0.930048 0.450587 -0.912445 0.455855 0.458514 -0.912791 0.458018 0.458659 -0.908112 0.461403 0.457804 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9104 0.5351 0.5389 0.5328 0.5484 0.5557 8.9126 0.5415 8.9404 0.5364 0.5367 0.5396 8.9353 0.5465 8.8989 0.5281 8.9300 0.5494 8.9124 0.5441 0.5415 8.9128 0.5420 0.5413 8.9081 0.5386 0.5422 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9104 0.4649 0.4611 0.4672 0.4516 0.4443 -0.9126 0.4585 -0.9404 0.4636 0.4633 0.4604 -0.9353 0.4535 -0.8989 0.4719 -0.9300 0.4506 -0.9124 0.4559 0.4585 -0.9128 0.4580 0.4587 -0.9081 0.4614 0.4578 1.6322 0.8053 0.7721 0.8086 0.8229 0.8207 1.6279 0.7743 1.6413 0.8130 0.8077 0.8133 1.6396 0.8215 1.6860 0.7630 1.6135 0.8245 1.6287 0.8194 0.7739 1.6277 0.8163 0.7737 1.6346 0.8093 0.7758 1.6322 0.8053 0.7721 0.8086 0.8229 0.8207 1.6279 0.7743 1.6413 0.8130 0.8077 0.8133 1.6396 0.8215 1.6860 0.7630 1.6135 0.8245 1.6287 0.8194 0.7739 1.6277 0.8163 0.7737 1.6346 0.8093 0.7758 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6746 0.7730 0.1559 0.1270 0.6331 0.1726 0.6746 0.1487 0.1035 0.7169 0.7758 0.6767 0.1477 0.6495 0.1280 0.6545 0.1532 0.1597 0.6580 0.1480 0.7605 0.1270 0.6783 0.6640 0.7754 0.1550 0.6666 0.7756 0.6807 0.7746 0 1 0 2 0 11 1 14 3 14 3 16 4 12 4 24 5 12 5 16 6 7 6 10 6 17 8 9 8 10 8 11 8 13 9 18 12 13 12 22 14 15 14 25 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010314719 -686.520981585399 -0.09057 -0.17652 -0.26710 1.18733 0.19441 1.38174 -0.29529 0.01472 -0.28057 1.43501 3.64751 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9848,2.5167,.1018;-1.666,1.8926,-.2205;-.9294,3.1908,-.5837;-2.2841,-.1074,-1.2799;-.6925,-1.2224,1.0317;-.8786,-1.6046,-1.262;.7753,.2695,-3.0376;1.4374,-.381,-3.2892;1.1421,.867,-.3867;1.8508,.9285,.2919;1.0242,.531,-2.1285;.4411,1.5093,-.139;.0857,-1.5122,.5103;.4548,-.6706,.1607;-2.7479,.5495,-.7058;-3.6213,.6785,-1.0872;-1.3151,-1.2898,-2.0704;-.6205,-.7513,-2.5046;3.0087,.7509,1.6016;2.7825,-.1677,1.8663;2.6471,1.2988,2.3046;2.2322,-1.8175,2.202;1.4301,-1.7981,1.6362;2.8493,-2.3762,1.7222;-2.1464,-.4685,1.7954;-2.4965,-.1178,.9527;-1.7443,.2998,2.2146; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.8247062103 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 3.403e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9848,2.5167,.1018;-1.666,1.8926,-.2205;-.9294,3.1908,-.5837;-2.2841,-.1074,-1.2799;-.6925,-1.2224,1.0317;-.8786,-1.6046,-1.262;.7753,.2695,-3.0376;1.4374,-.381,-3.2892;1.1421,.867,-.3867;1.8508,.9285,.2919;1.0242,.531,-2.1285;.4411,1.5093,-.139;.0857,-1.5122,.5103;.4548,-.6706,.1607;-2.7479,.5495,-.7058;-3.6213,.6785,-1.0872;-1.3151,-1.2898,-2.0704;-.6205,-.7513,-2.5046;3.0087,.7509,1.6016;2.7825,-.1677,1.8663;2.6471,1.2988,2.3046;2.2322,-1.8175,2.202;1.4301,-1.7981,1.6362;2.8493,-2.3762,1.7222;-2.1464,-.4685,1.7954;-2.4965,-.1178,.9527;-1.7443,.2998,2.2146; 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 1954 GEPOL Volume 1051.5749 GEPOL Surface-area 841.3959 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58972868 595.82470621 -1282.41443489 -2133.49841561 851.08398072 -0.07158356 -1368.86436298 682.27463430 2.00632457 44.999981776456 44.999981776456 89.999963552911 -45.098310079941 -4.021470531575 -49.119780611516 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3453 -530.1362 -530.1117 -530.0618 -530.0596 -530.0500 -529.9759 -529.9750 -529.9663 -30.5570 -30.3338 -30.1768 -30.1333 -30.0252 -29.8876 -29.7620 -29.6359 -29.3698 -16.2935 -16.1568 -15.9576 -15.9250 -15.8089 -15.7730 -15.7347 -15.6772 -15.5348 -13.1362 -13.0664 -12.7809 -12.4758 -12.3865 -12.2997 -11.9688 -11.7980 -11.4741 -10.2336 -10.0854 -10.0435 -10.0194 -9.9853 -9.9622 -9.8995 -9.8351 -9.7621 2.8210 3.9854 4.3804 4.7193 4.9997 5.2233 5.7337 6.5466 7.2245 7.9317 8.3053 8.5561 8.7395 9.2089 9.4055 9.6141 9.6388 9.8712 22.2567 22.5886 23.0500 23.3920 23.4318 23.7256 23.8946 24.0609 24.7905 25.1777 25.3813 25.7587 26.0896 26.2798 26.4661 26.7989 27.1259 27.1810 27.4647 28.0241 28.0624 28.6154 28.7387 29.0471 29.9058 30.4009 30.9006 31.1091 31.3025 31.6653 32.0387 32.2118 32.6345 32.8903 33.5370 33.8537 33.9236 34.3315 34.5270 35.5781 36.6899 37.7577 38.9710 39.4830 39.7764 46.2381 47.4955 47.9865 48.0773 48.1922 48.2038 48.3477 48.4584 48.4801 48.5183 48.5576 48.6799 48.6895 48.7219 48.7584 48.7964 48.9110 49.0050 49.1142 49.1934 49.2325 49.2790 49.3820 49.4517 49.6603 50.4129 51.1201 51.6461 52.8907 53.2773 53.8191 53.9217 54.3047 54.8151 55.1429 56.7586 67.8093 67.8725 68.3951 68.6848 68.8728 69.0622 69.9023 70.9512 72.3960 73.5457 73.6969 73.8424 74.1137 74.3423 74.6253 75.0615 75.3584 75.6693 686.8678 688.3694 690.7317 692.0487 694.0516 694.2774 695.2300 695.6073 697.0535 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910266 0.464978 0.461033 0.467648 0.451665 0.444332 -0.912493 0.458622 -0.940784 0.463519 0.463346 0.460242 -0.935592 0.453452 -0.899730 0.471721 -0.929294 0.450861 -0.912574 0.456130 0.458527 -0.913011 0.458064 0.458719 -0.908530 0.461483 0.457932 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9103 0.5350 0.5390 0.5324 0.5483 0.5557 8.9125 0.5414 8.9408 0.5365 0.5367 0.5398 8.9356 0.5465 8.8997 0.5283 8.9293 0.5491 8.9126 0.5439 0.5415 8.9130 0.5419 0.5413 8.9085 0.5385 0.5421 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4650 0.4610 0.4676 0.4517 0.4443 -0.9125 0.4586 -0.9408 0.4635 0.4633 0.4602 -0.9356 0.4535 -0.8997 0.4717 -0.9293 0.4509 -0.9126 0.4561 0.4585 -0.9130 0.4581 0.4587 -0.9085 0.4615 0.4579 1.6327 0.8052 0.7721 0.8080 0.8228 0.8205 1.6281 0.7742 1.6408 0.8132 0.8077 0.8135 1.6392 0.8216 1.6850 0.7631 1.6149 0.8242 1.6288 0.8192 0.7739 1.6276 0.8163 0.7736 1.6339 0.8094 0.7757 1.6327 0.8052 0.7721 0.8080 0.8228 0.8205 1.6281 0.7742 1.6408 0.8132 0.8077 0.8135 1.6392 0.8216 1.6850 0.7631 1.6149 0.8242 1.6288 0.8192 0.7739 1.6276 0.8163 0.7736 1.6339 0.8094 0.7757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6742 0.7730 0.1567 0.1273 0.6309 0.1742 0.6745 0.1488 0.1030 0.7171 0.7757 0.6768 0.1480 0.6491 0.1280 0.6539 0.1535 0.1603 0.6578 0.1485 0.7606 0.1276 0.6777 0.6635 0.7753 0.1552 0.6662 0.7756 0.6799 0.7746 0 1 0 2 0 11 1 14 3 14 3 16 4 12 4 24 5 12 5 16 6 7 6 10 6 17 8 9 8 10 8 11 8 13 9 18 12 13 12 22 14 15 14 25 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010322435 -686.521027861222 -0.09628 -0.17561 -0.27190 1.16596 0.19058 1.35654 -0.27885 0.00941 -0.26944 1.40951 3.58269 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9822,2.5172,.1056;-1.6659,1.8953,-.2174;-.9125,3.1805,-.5898;-2.2796,-.0974,-1.2839;-.6922,-1.2297,1.0288;-.8856,-1.5998,-1.2643;.7786,.263,-3.0342;1.4364,-.394,-3.2803;1.1382,.8643,-.3829;1.8501,.9276,.2923;1.0258,.5272,-2.1255;.4365,1.5057,-.1333;.0884,-1.5174,.5098;.4549,-.6742,.1609;-2.7457,.557,-.7061;-3.6202,.6851,-1.0852;-1.3247,-1.2761,-2.0679;-.6254,-.7438,-2.5032;3.0119,.7581,1.595;2.7875,-.1609,1.8606;2.6447,1.306,2.2951;2.2341,-1.8055,2.202;1.4317,-1.789,1.6364;2.8479,-2.3724,1.728;-2.1521,-.4842,1.7855;-2.4937,-.1191,.9452;-1.7529,.2743,2.2253; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 596.1507948824 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 3.367e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9822,2.5172,.1056;-1.6659,1.8953,-.2174;-.9125,3.1805,-.5898;-2.2796,-.0974,-1.2839;-.6922,-1.2297,1.0288;-.8856,-1.5998,-1.2643;.7786,.263,-3.0342;1.4364,-.394,-3.2803;1.1382,.8643,-.3829;1.8501,.9276,.2923;1.0258,.5272,-2.1255;.4365,1.5057,-.1333;.0884,-1.5174,.5098;.4549,-.6742,.1609;-2.7457,.557,-.7061;-3.6202,.6851,-1.0852;-1.3247,-1.2761,-2.0679;-.6254,-.7438,-2.5032;3.0119,.7581,1.595;2.7875,-.1609,1.8606;2.6447,1.306,2.2951;2.2341,-1.8055,2.202;1.4317,-1.789,1.6364;2.8479,-2.3724,1.728;-2.1521,-.4842,1.7855;-2.4937,-.1191,.9452;-1.7529,.2743,2.2253; 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 1952 GEPOL Volume 1050.8212 GEPOL Surface-area 840.2551 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.58991303 596.15079488 -1282.74070791 -2134.14798338 851.40727547 -0.07151215 -1368.86518180 682.27526877 2.00632391 44.999983946394 44.999983946394 89.999967892789 -45.098370719460 -4.021768570503 -49.120139289963 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3362 -530.1373 -530.1074 -530.0649 -530.0630 -530.0537 -529.9921 -529.9672 -529.9638 -30.5570 -30.3340 -30.1759 -30.1358 -30.0214 -29.8875 -29.7623 -29.6302 -29.3646 -16.2923 -16.1534 -15.9583 -15.9202 -15.8126 -15.7744 -15.7359 -15.6789 -15.5360 -13.1378 -13.0705 -12.7866 -12.4774 -12.3839 -12.3072 -11.9686 -11.7934 -11.4738 -10.2247 -10.0824 -10.0406 -10.0205 -9.9879 -9.9598 -9.9004 -9.8360 -9.7612 2.8266 3.9912 4.3820 4.7198 4.9997 5.2223 5.7319 6.5517 7.2340 7.9418 8.3141 8.5791 8.7287 9.2189 9.4321 9.6332 9.6595 9.8902 22.2508 22.5913 23.0313 23.3727 23.4353 23.7144 23.8901 24.0552 24.7834 25.1719 25.3626 25.7499 26.0829 26.2708 26.4575 26.7996 27.1212 27.1824 27.4564 27.9974 28.0796 28.6194 28.7201 29.0627 29.9256 30.4133 30.9098 31.1369 31.3399 31.6745 32.0473 32.2144 32.6345 32.9087 33.5505 33.8381 33.9366 34.3354 34.5444 35.5779 36.7135 37.7723 38.9722 39.4898 39.7938 46.2569 47.5040 47.9913 48.0840 48.1924 48.1995 48.3446 48.4615 48.4882 48.5204 48.5649 48.6786 48.6892 48.7166 48.7597 48.8002 48.9136 49.0158 49.1111 49.1951 49.2319 49.2856 49.3744 49.4533 49.6530 50.4001 51.0987 51.6295 52.8827 53.2708 53.8040 53.8997 54.2735 54.8117 55.1285 56.7670 67.8383 67.8799 68.4078 68.6952 68.8771 69.0432 69.9493 70.9732 72.4506 73.5594 73.7546 73.8758 74.1205 74.3671 74.6555 75.1717 75.3750 75.7203 686.8797 688.3835 690.7495 692.0941 694.0746 694.2976 695.2688 695.6724 697.0844 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910184 0.465119 0.460913 0.468441 0.451658 0.444400 -0.912401 0.458721 -0.941257 0.463400 0.463355 0.460130 -0.936106 0.453503 -0.900742 0.471519 -0.928344 0.451425 -0.912657 0.456428 0.458554 -0.913267 0.458068 0.458777 -0.909076 0.461571 0.458054 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9102 0.5349 0.5391 0.5316 0.5483 0.5556 8.9124 0.5413 8.9413 0.5366 0.5366 0.5399 8.9361 0.5465 8.9007 0.5285 8.9283 0.5486 8.9127 0.5436 0.5414 8.9133 0.5419 0.5412 8.9091 0.5384 0.5419 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9102 0.4651 0.4609 0.4684 0.4517 0.4444 -0.9124 0.4587 -0.9413 0.4634 0.4634 0.4601 -0.9361 0.4535 -0.9007 0.4715 -0.9283 0.4514 -0.9127 0.4564 0.4586 -0.9133 0.4581 0.4588 -0.9091 0.4616 0.4581 1.6332 0.8051 0.7722 0.8071 0.8229 0.8202 1.6285 0.7741 1.6402 0.8134 0.8078 0.8137 1.6384 0.8216 1.6841 0.7633 1.6168 0.8236 1.6291 0.8190 0.7739 1.6274 0.8164 0.7735 1.6331 0.8095 0.7755 1.6332 0.8051 0.7722 0.8071 0.8229 0.8202 1.6285 0.7741 1.6402 0.8134 0.8078 0.8137 1.6384 0.8216 1.6841 0.7633 1.6168 0.8236 1.6291 0.8190 0.7739 1.6274 0.8164 0.7735 1.6331 0.8095 0.7755 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6735 0.7731 0.1578 0.1280 0.6278 0.1764 0.6742 0.1491 0.1022 0.7176 0.7755 0.6766 0.1486 0.6484 0.1282 0.6529 0.1539 0.1612 0.6574 0.1492 0.7607 0.1285 0.6766 0.6629 0.7753 0.1556 0.6655 0.7755 0.6789 0.7746 0 1 0 2 0 11 1 14 3 14 3 16 4 12 4 24 5 12 5 16 6 7 6 10 6 17 8 9 8 10 8 11 8 13 9 18 12 13 12 22 14 15 14 25 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010334125 -686.521073179784 -0.08773 -0.17456 -0.26229 1.13892 0.18580 1.32472 -0.26956 0.00177 -0.26780 1.37673 3.49937 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.977,2.519,.1064;-1.6634,1.8987,-.2144;-.899,3.1736,-.5953;-2.2774,-.0904,-1.2826;-.6937,-1.239,1.0251;-.8937,-1.5936,-1.2678;.7825,.2565,-3.0308;1.4354,-.4082,-3.2705;1.1346,.8603,-.3805;1.85,.9267,.2913;1.0271,.5224,-2.1218;.4338,1.5026,-.1305;.0906,-1.5226,.509;.4537,-.6774,.1605;-2.7414,.5664,-.7041;-3.6176,.6946,-1.0798;-1.3329,-1.2616,-2.0677;-.6298,-.7339,-2.5029;3.0156,.7655,1.5882;2.7916,-.1532,1.8567;2.6456,1.3154,2.2856;2.2353,-1.7935,2.2035;1.4333,-1.7818,1.6368;2.8489,-2.3678,1.7362;-2.1595,-.5026,1.7768;-2.4949,-.1269,.9384;-1.7637,.2486,2.2308; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 596.4249340966 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 3.331e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.034 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.977,2.519,.1064;-1.6634,1.8987,-.2144;-.899,3.1736,-.5953;-2.2774,-.0904,-1.2826;-.6937,-1.239,1.0251;-.8937,-1.5936,-1.2678;.7825,.2565,-3.0308;1.4354,-.4082,-3.2705;1.1346,.8603,-.3805;1.85,.9267,.2913;1.0271,.5224,-2.1218;.4338,1.5026,-.1305;.0906,-1.5226,.509;.4537,-.6774,.1605;-2.7414,.5664,-.7041;-3.6176,.6946,-1.0798;-1.3329,-1.2616,-2.0677;-.6298,-.7339,-2.5029;3.0156,.7655,1.5882;2.7916,-.1532,1.8567;2.6456,1.3154,2.2856;2.2353,-1.7935,2.2035;1.4333,-1.7818,1.6368;2.8489,-2.3678,1.7362;-2.1595,-.5026,1.7768;-2.4949,-.1269,.9384;-1.7637,.2486,2.2308; 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 1951 GEPOL Volume 1050.0257 GEPOL Surface-area 839.0050 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59007663 596.42493410 -1283.01501073 -2134.69425006 851.67923933 -0.07143831 -1368.86532905 682.27525242 2.00632417 44.999984802368 44.999984802368 89.999969604737 -45.098439013850 -4.022049344525 -49.120488358375 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3306 -530.1290 -530.1006 -530.0685 -530.0670 -530.0600 -530.0035 -529.9622 -529.9593 -30.5594 -30.3319 -30.1762 -30.1410 -30.0185 -29.8845 -29.7599 -29.6267 -29.3585 -16.2928 -16.1504 -15.9594 -15.9212 -15.8135 -15.7742 -15.7343 -15.6828 -15.5377 -13.1435 -13.0742 -12.7902 -12.4802 -12.3781 -12.3136 -11.9660 -11.7914 -11.4717 -10.2181 -10.0802 -10.0380 -10.0201 -9.9889 -9.9572 -9.9002 -9.8373 -9.7596 2.8330 3.9933 4.3848 4.7216 5.0023 5.2194 5.7295 6.5572 7.2421 7.9564 8.3171 8.5961 8.7228 9.2332 9.4573 9.6442 9.6884 9.9062 22.2504 22.5912 23.0185 23.3577 23.4269 23.7039 23.8829 24.0480 24.7795 25.1743 25.3530 25.7426 26.0735 26.2582 26.4473 26.7985 27.1125 27.1840 27.4537 27.9685 28.0958 28.6168 28.7030 29.0718 29.9615 30.4229 30.9188 31.1639 31.3801 31.6806 32.0455 32.2238 32.6291 32.9215 33.5594 33.8214 33.9464 34.3400 34.5742 35.5859 36.7313 37.7750 38.9862 39.4829 39.8072 46.2786 47.5134 47.9959 48.0863 48.1959 48.1978 48.3464 48.4655 48.4904 48.5203 48.5725 48.6785 48.6901 48.7113 48.7611 48.8019 48.9155 49.0225 49.1067 49.1977 49.2342 49.2874 49.3693 49.4552 49.6509 50.3937 51.0715 51.6218 52.8745 53.2592 53.7763 53.8987 54.2422 54.8062 55.1122 56.7656 67.8253 67.9269 68.4039 68.7030 68.8938 69.0326 69.9804 70.9994 72.5053 73.6017 73.8064 73.9176 74.1411 74.3772 74.6807 75.2674 75.3981 75.7695 686.8905 688.4005 690.7655 692.1315 694.0881 694.3304 695.3069 695.7300 697.1145 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910257 0.465311 0.460759 0.469145 0.451594 0.444387 -0.912415 0.458777 -0.941586 0.463292 0.463461 0.460193 -0.936733 0.453614 -0.901453 0.471384 -0.927636 0.451960 -0.912716 0.456646 0.458573 -0.913431 0.458058 0.458835 -0.909361 0.461503 0.458095 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9103 0.5347 0.5392 0.5309 0.5484 0.5556 8.9124 0.5412 8.9416 0.5367 0.5365 0.5398 8.9367 0.5464 8.9015 0.5286 8.9276 0.5480 8.9127 0.5434 0.5414 8.9134 0.5419 0.5412 8.9094 0.5385 0.5419 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9103 0.4653 0.4608 0.4691 0.4516 0.4444 -0.9124 0.4588 -0.9416 0.4633 0.4635 0.4602 -0.9367 0.4536 -0.9015 0.4714 -0.9276 0.4520 -0.9127 0.4566 0.4586 -0.9134 0.4581 0.4588 -0.9094 0.4615 0.4581 1.6334 0.8051 0.7723 0.8063 0.8230 0.8201 1.6288 0.7741 1.6400 0.8136 0.8078 0.8138 1.6374 0.8215 1.6838 0.7635 1.6181 0.8232 1.6293 0.8187 0.7739 1.6272 0.8165 0.7735 1.6327 0.8098 0.7754 1.6334 0.8051 0.7723 0.8063 0.8230 0.8201 1.6288 0.7741 1.6400 0.8136 0.8078 0.8138 1.6374 0.8215 1.6838 0.7635 1.6181 0.8232 1.6293 0.8187 0.7739 1.6272 0.8165 0.7735 1.6327 0.8098 0.7754 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6726 0.7732 0.1589 0.1289 0.6251 0.1782 0.6741 0.1493 0.1014 0.7181 0.7755 0.6760 0.1494 0.6479 0.1288 0.6519 0.1543 0.1619 0.6569 0.1498 0.7607 0.1294 0.6754 0.6624 0.7752 0.1559 0.6650 0.7755 0.6782 0.7746 0 1 0 2 0 11 1 14 3 14 3 16 4 12 4 24 5 12 5 16 6 7 6 10 6 17 8 9 8 10 8 11 8 13 9 18 12 13 12 22 14 15 14 25 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010343298 -686.521113206786 -0.09083 -0.17357 -0.26440 1.11137 0.18366 1.29502 -0.25465 -0.00446 -0.25910 1.34690 3.42354 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9681,2.5239,.1054;-1.6584,1.905,-.2098;-.8798,3.1663,-.6054;-2.2718,-.0725,-1.281;-.696,-1.2546,1.0194;-.906,-1.5863,-1.2753;.7883,.2461,-3.0258;1.4334,-.4306,-3.2546;1.13,.853,-.379;1.8503,.9247,.2879;1.0289,.5148,-2.1162;.4311,1.4975,-.1287;.0937,-1.5304,.5068;.4512,-.6819,.1593;-2.7352,.5813,-.6963;-3.6132,.7113,-1.0682;-1.3445,-1.2395,-2.0689;-.6352,-.72,-2.5046;3.0219,.7758,1.5775;2.7943,-.1407,1.8529;2.6519,1.3321,2.2703;2.2361,-1.7761,2.2083;1.4364,-1.7716,1.6378;2.8527,-2.3571,1.7509;-2.1728,-.5361,1.7638;-2.5016,-.1418,.9307;-1.7839,.2051,2.2391; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 596.6729524023 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 3.296e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.081 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9681,2.5239,.1054;-1.6584,1.905,-.2098;-.8798,3.1663,-.6054;-2.2718,-.0725,-1.281;-.696,-1.2546,1.0194;-.906,-1.5863,-1.2753;.7883,.2461,-3.0258;1.4334,-.4306,-3.2546;1.13,.853,-.379;1.8503,.9247,.2879;1.0289,.5148,-2.1162;.4311,1.4975,-.1287;.0937,-1.5304,.5068;.4512,-.6819,.1593;-2.7352,.5813,-.6963;-3.6132,.7113,-1.0682;-1.3445,-1.2395,-2.0689;-.6352,-.72,-2.5046;3.0219,.7758,1.5775;2.7943,-.1407,1.8529;2.6519,1.3321,2.2703;2.2361,-1.7761,2.2083;1.4364,-1.7716,1.6378;2.8527,-2.3571,1.7509;-2.1728,-.5361,1.7638;-2.5016,-.1418,.9307;-1.7839,.2051,2.2391; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1947 GEPOL Volume 1049.0038 GEPOL Surface-area 837.4179 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59025907 596.67295240 -1283.26321147 -2135.19308895 851.92987748 -0.07140382 -1368.86473111 682.27447204 2.00632559 44.999989368720 44.999989368720 89.999978737441 -45.098354467056 -4.022382700087 -49.120737167143 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3279 -530.1201 -530.0966 -530.0721 -530.0717 -530.0657 -530.0155 -529.9612 -529.9498 -30.5633 -30.3299 -30.1763 -30.1454 -30.0140 -29.8793 -29.7543 -29.6224 -29.3503 -16.2935 -16.1462 -15.9613 -15.9225 -15.8109 -15.7712 -15.7302 -15.6893 -15.5406 -13.1507 -13.0803 -12.7922 -12.4858 -12.3676 -12.3199 -11.9632 -11.7895 -11.4695 -10.2116 -10.0772 -10.0352 -10.0205 -9.9887 -9.9530 -9.8995 -9.8380 -9.7567 2.8416 3.9948 4.3891 4.7209 5.0055 5.2145 5.7248 6.5606 7.2499 7.9751 8.3187 8.6163 8.7134 9.2540 9.4868 9.6588 9.7223 9.9211 22.2530 22.5955 22.9949 23.3392 23.4204 23.6890 23.8718 24.0386 24.7784 25.1795 25.3446 25.7344 26.0615 26.2322 26.4304 26.7992 27.1071 27.1844 27.4471 27.9224 28.1180 28.6097 28.6819 29.0818 30.0052 30.4436 30.9250 31.1938 31.4411 31.6946 32.0309 32.2273 32.6126 32.9387 33.5688 33.7820 33.9608 34.3438 34.6037 35.5959 36.7454 37.7721 38.9874 39.4645 39.8285 46.3111 47.5280 48.0043 48.0868 48.1970 48.2013 48.3528 48.4668 48.4894 48.5182 48.5805 48.6763 48.6909 48.7071 48.7638 48.8028 48.9197 49.0279 49.1051 49.2003 49.2375 49.2895 49.3632 49.4588 49.6468 50.3884 51.0263 51.6081 52.8603 53.2294 53.7377 53.9070 54.1983 54.8008 55.0895 56.7531 67.8011 67.9798 68.4022 68.7101 68.9227 69.0230 69.9954 71.0375 72.5620 73.6663 73.8401 73.9723 74.1716 74.3873 74.7048 75.3720 75.4279 75.8192 686.9044 688.4104 690.7833 692.1751 694.1066 694.3764 695.3527 695.7907 697.1515 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910635 0.465607 0.460582 0.470018 0.451461 0.444244 -0.912516 0.458789 -0.941788 0.463189 0.463689 0.460331 -0.937770 0.453783 -0.901920 0.471306 -0.926878 0.452720 -0.912777 0.456835 0.458600 -0.913469 0.457927 0.458903 -0.909740 0.461427 0.458080 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9106 0.5344 0.5394 0.5300 0.5485 0.5558 8.9125 0.5412 8.9418 0.5368 0.5363 0.5397 8.9378 0.5462 8.9019 0.5287 8.9269 0.5473 8.9128 0.5432 0.5414 8.9135 0.5421 0.5411 8.9097 0.5386 0.5419 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9106 0.4656 0.4606 0.4700 0.4515 0.4442 -0.9125 0.4588 -0.9418 0.4632 0.4637 0.4603 -0.9378 0.4538 -0.9019 0.4713 -0.9269 0.4527 -0.9128 0.4568 0.4586 -0.9135 0.4579 0.4589 -0.9097 0.4614 0.4581 1.6333 0.8050 0.7724 0.8052 0.8232 0.8199 1.6292 0.7741 1.6401 0.8137 0.8077 0.8138 1.6355 0.8213 1.6841 0.7635 1.6195 0.8227 1.6296 0.8185 0.7738 1.6271 0.8168 0.7735 1.6322 0.8100 0.7752 1.6333 0.8050 0.7724 0.8052 0.8232 0.8199 1.6292 0.7741 1.6401 0.8137 0.8077 0.8138 1.6355 0.8213 1.6841 0.7635 1.6195 0.8227 1.6296 0.8185 0.7738 1.6271 0.8168 0.7735 1.6322 0.8100 0.7752 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6713 0.7732 0.1601 0.1304 0.6222 0.1800 0.6739 0.1496 0.7194 0.7754 0.6749 0.1508 0.6473 0.1298 0.6507 0.1547 0.1627 0.6563 0.1505 0.7607 0.1307 0.6735 0.6618 0.7751 0.1563 0.6645 0.7754 0.6773 0.7748 0 1 0 2 0 11 1 14 3 14 3 16 4 12 4 24 5 16 6 7 6 10 6 17 8 9 8 10 8 11 8 13 9 18 12 13 12 22 14 15 14 25 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010350518 -686.521159171382 -0.09513 -0.17286 -0.26799 1.08522 0.18257 1.26779 -0.23209 -0.01224 -0.24433 1.31863 3.35170 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9622,2.5284,.1024;-1.6542,1.9092,-.2085;-.873,3.1669,-.6108;-2.2712,-.0636,-1.2763;-.6979,-1.2619,1.0163;-.912,-1.5832,-1.2814;.7915,.241,-3.0241;1.433,-.4406,-3.2478;1.1286,.8484,-.3806;1.8509,.9228,.2841;1.0302,.5103,-2.1138;.4327,1.4966,-.1319;.0942,-1.5343,.5057;.4501,-.6851,.1582;-2.7322,.589,-.6884;-3.61,.7231,-1.0593;-1.3483,-1.2295,-2.0726;-.6364,-.7128,-2.5073;3.0249,.7801,1.5718;2.7957,-.1347,1.8526;2.6594,1.3409,2.2634;2.2349,-1.7683,2.2137;1.4368,-1.768,1.641;2.8558,-2.3474,1.7594;-2.1823,-.5565,1.7601;-2.5078,-.1553,.929;-1.7974,.182,2.2415; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 596.5919223763 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 3.296e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9622,2.5284,.1024;-1.6542,1.9092,-.2085;-.873,3.1669,-.6108;-2.2712,-.0636,-1.2763;-.6979,-1.2619,1.0163;-.912,-1.5832,-1.2814;.7915,.241,-3.0241;1.433,-.4406,-3.2478;1.1286,.8484,-.3806;1.8509,.9228,.2841;1.0302,.5103,-2.1138;.4327,1.4966,-.1319;.0942,-1.5343,.5057;.4501,-.6851,.1582;-2.7322,.589,-.6884;-3.61,.7231,-1.0593;-1.3483,-1.2295,-2.0726;-.6364,-.7128,-2.5073;3.0249,.7801,1.5718;2.7957,-.1347,1.8526;2.6594,1.3409,2.2634;2.2349,-1.7683,2.2137;1.4368,-1.768,1.641;2.8558,-2.3474,1.7594;-2.1823,-.5565,1.7601;-2.5078,-.1553,.929;-1.7974,.182,2.2415; 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 1946 GEPOL Volume 1048.7549 GEPOL Surface-area 837.0238 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59027720 596.59192238 -1283.18219958 -2135.02626709 851.84406751 -0.07144048 -1368.86475767 682.27448047 2.00632560 44.999991556470 44.999991556470 89.999983112940 -45.098577827496 -4.022458054636 -49.121035882132 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3294 -530.1159 -530.0897 -530.0699 -530.0678 -530.0631 -530.0182 -529.9661 -529.9355 -30.5661 -30.3295 -30.1791 -30.1472 -30.0142 -29.8766 -29.7517 -29.6245 -29.3485 -16.2951 -16.1469 -15.9631 -15.9247 -15.8093 -15.7711 -15.7270 -15.6935 -15.5424 -13.1539 -13.0816 -12.7898 -12.4877 -12.3611 -12.3213 -11.9629 -11.7900 -11.4691 -10.2117 -10.0769 -10.0342 -10.0196 -9.9880 -9.9519 -9.8978 -9.8380 -9.7542 2.8456 3.9946 4.3944 4.7194 5.0098 5.2144 5.7238 6.5599 7.2521 7.9856 8.3168 8.6209 8.7122 9.2635 9.4938 9.6637 9.7282 9.9219 22.2582 22.6052 22.9898 23.3361 23.4219 23.6800 23.8697 24.0351 24.7825 25.1898 25.3532 25.7368 26.0596 26.2183 26.4250 26.8027 27.1105 27.1836 27.4475 27.8995 28.1278 28.6034 28.6725 29.0834 30.0296 30.4555 30.9267 31.1998 31.4629 31.7052 32.0126 32.2268 32.6007 32.9385 33.5637 33.7581 33.9642 34.3461 34.6091 35.6011 36.7563 37.7556 38.9886 39.4511 39.8482 46.3271 47.5373 48.0077 48.0841 48.1967 48.2030 48.3601 48.4647 48.4841 48.5148 48.5792 48.6744 48.6898 48.7062 48.7656 48.8009 48.9209 49.0276 49.1008 49.2024 49.2387 49.2867 49.3642 49.4619 49.6497 50.3875 51.0040 51.6005 52.8548 53.2122 53.7361 53.9044 54.1851 54.8038 55.0771 56.7484 67.8027 68.0074 68.3988 68.7091 68.9386 69.0383 69.9843 71.0460 72.5746 73.7101 73.8578 73.9922 74.1944 74.3812 74.7246 75.3614 75.4415 75.8221 686.9118 688.4084 690.7858 692.1920 694.1049 694.4019 695.3695 695.7919 697.1592 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.910986 0.465690 0.460509 0.470205 0.451174 0.444031 -0.912625 0.458737 -0.941755 0.463252 0.463852 0.460433 -0.937951 0.453823 -0.901445 0.471370 -0.926951 0.452974 -0.912638 0.456809 0.458559 -0.913246 0.457725 0.458904 -0.909678 0.461288 0.457942 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9110 0.5343 0.5395 0.5298 0.5488 0.5560 8.9126 0.5413 8.9418 0.5367 0.5361 0.5396 8.9380 0.5462 8.9014 0.5286 8.9270 0.5470 8.9126 0.5432 0.5414 8.9132 0.5423 0.5411 8.9097 0.5387 0.5421 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9110 0.4657 0.4605 0.4702 0.4512 0.4440 -0.9126 0.4587 -0.9418 0.4633 0.4639 0.4604 -0.9380 0.4538 -0.9014 0.4714 -0.9270 0.4530 -0.9126 0.4568 0.4586 -0.9132 0.4577 0.4589 -0.9097 0.4613 0.4579 1.6329 0.8050 0.7724 0.8050 0.8235 0.8199 1.6294 0.7741 1.6404 0.8137 0.8076 0.8137 1.6348 0.8212 1.6852 0.7635 1.6193 0.8226 1.6298 0.8184 0.7739 1.6273 0.8170 0.7734 1.6323 0.8102 0.7752 1.6329 0.8050 0.7724 0.8050 0.8235 0.8199 1.6294 0.7741 1.6404 0.8137 0.8076 0.8137 1.6348 0.8212 1.6852 0.7635 1.6193 0.8226 1.6298 0.8184 0.7739 1.6273 0.8170 0.7734 1.6323 0.8102 0.7752 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6707 0.7733 0.1603 0.1311 0.6222 0.1798 0.6743 0.1495 0.7202 0.7754 0.6741 0.1516 0.6471 0.1305 0.6504 0.1545 0.1628 0.6564 0.1505 0.7606 0.1310 0.6726 0.6617 0.7752 0.1563 0.6647 0.7754 0.6773 0.7750 0 1 0 2 0 11 1 14 3 14 3 16 4 12 4 24 5 16 6 7 6 10 6 17 8 9 8 10 8 11 8 13 9 18 12 13 12 22 14 15 14 25 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010345681 -686.521188323572 -0.09446 -0.17248 -0.26694 1.08453 0.18467 1.26920 -0.22311 -0.01334 -0.23645 1.31835 3.35097 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9599,2.5319,.099;-1.6515,1.9117,-.2108;-.8735,3.1725,-.6127;-2.2723,-.0593,-1.2722;-.6988,-1.2637,1.0154;-.9125,-1.5831,-1.2849;.7919,.2398,-3.0247;1.4342,-.4395,-3.2502;1.131,.8479,-.3842;1.8522,.9217,.2812;1.0317,.5085,-2.1142;.4353,1.4962,-.1355;.0938,-1.5348,.5054;.4496,-.686,.1575;-2.7322,.5905,-.6821;-3.6087,.728,-1.0545;-1.3472,-1.2299,-2.0765;-.6355,-.7127,-2.5109;3.0265,.7807,1.5709;2.7973,-.1336,1.8521;2.6636,1.3422,2.2632;2.2342,-1.7667,2.2183;1.4351,-1.7664,1.6474;2.8552,-2.3433,1.7616;-2.1881,-.5658,1.7624;-2.5132,-.1628,.9323;-1.8041,.1737,2.2431; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 596.2528176971 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 3.319e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9599,2.5319,.099;-1.6515,1.9117,-.2108;-.8735,3.1725,-.6127;-2.2723,-.0593,-1.2722;-.6988,-1.2637,1.0154;-.9125,-1.5831,-1.2849;.7919,.2398,-3.0247;1.4342,-.4395,-3.2502;1.131,.8479,-.3842;1.8522,.9217,.2812;1.0317,.5085,-2.1142;.4353,1.4962,-.1355;.0938,-1.5348,.5054;.4496,-.686,.1575;-2.7322,.5905,-.6821;-3.6087,.728,-1.0545;-1.3472,-1.2299,-2.0765;-.6355,-.7127,-2.5109;3.0265,.7807,1.5709;2.7973,-.1336,1.8521;2.6636,1.3422,2.2632;2.2342,-1.7667,2.2183;1.4351,-1.7664,1.6474;2.8552,-2.3433,1.7616;-2.1881,-.5658,1.7624;-2.5132,-.1628,.9323;-1.8041,.1737,2.2431; 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 1948 GEPOL Volume 1049.2540 GEPOL Surface-area 837.6205 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59017870 596.25281770 -1282.84299640 -2134.34517192 851.50217552 -0.07158313 -1368.87016248 682.27998378 2.00631734 44.999994192318 44.999994192318 89.999988384637 -45.099143309806 -4.022322099082 -49.121465408888 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3441 -530.1113 -530.0903 -530.0703 -530.0675 -530.0673 -530.0060 -529.9716 -529.9403 -30.5684 -30.3349 -30.1827 -30.1436 -30.0179 -29.8800 -29.7532 -29.6298 -29.3545 -16.2983 -16.1514 -15.9632 -15.9262 -15.8104 -15.7705 -15.7286 -15.6946 -15.5467 -13.1523 -13.0805 -12.7897 -12.4891 -12.3622 -12.3166 -11.9664 -11.7937 -11.4718 -10.2198 -10.0783 -10.0344 -10.0190 -9.9901 -9.9531 -9.8978 -9.8393 -9.7568 2.8436 3.9919 4.3986 4.7165 5.0092 5.2142 5.7221 6.5554 7.2476 7.9835 8.3116 8.6127 8.7159 9.2586 9.4827 9.6574 9.7111 9.9135 22.2604 22.6200 22.9913 23.3410 23.4307 23.6761 23.8680 24.0380 24.7873 25.2002 25.3684 25.7434 26.0626 26.2141 26.4297 26.8065 27.1168 27.1809 27.4467 27.8929 28.1296 28.6022 28.6698 29.0819 30.0287 30.4589 30.9190 31.1882 31.4568 31.7055 31.9865 32.2168 32.5915 32.9272 33.5500 33.7387 33.9537 34.3407 34.5900 35.5957 36.7624 37.7409 38.9963 39.4497 39.8672 46.3252 47.5433 48.0062 48.0808 48.1956 48.1979 48.3600 48.4568 48.4768 48.5128 48.5726 48.6724 48.6864 48.7102 48.7630 48.7982 48.9230 49.0289 49.0946 49.2022 49.2355 49.2823 49.3662 49.4617 49.6541 50.3851 51.0007 51.5978 52.8519 53.2035 53.7556 53.8969 54.1901 54.8116 55.0780 56.7472 67.8179 68.0035 68.3891 68.6878 68.9303 69.0677 69.9509 71.0202 72.5513 73.7243 73.8500 73.9774 74.1977 74.3780 74.7345 75.2807 75.4093 75.7872 686.9067 688.3934 690.7759 692.1828 694.0870 694.4009 695.3529 695.7534 697.1345 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911111 0.465659 0.460445 0.469914 0.451042 0.443691 -0.912838 0.458672 -0.941469 0.463313 0.464011 0.460400 -0.937889 0.453788 -0.900700 0.471645 -0.927258 0.452921 -0.912681 0.456767 0.458626 -0.913050 0.457584 0.458996 -0.909535 0.461177 0.457880 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9111 0.5343 0.5396 0.5301 0.5490 0.5563 8.9128 0.5413 8.9415 0.5367 0.5360 0.5396 8.9379 0.5462 8.9007 0.5284 8.9273 0.5471 8.9127 0.5432 0.5414 8.9130 0.5424 0.5410 8.9095 0.5388 0.5421 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9111 0.4657 0.4604 0.4699 0.4510 0.4437 -0.9128 0.4587 -0.9415 0.4633 0.4640 0.4604 -0.9379 0.4538 -0.9007 0.4716 -0.9273 0.4529 -0.9127 0.4568 0.4586 -0.9130 0.4576 0.4590 -0.9095 0.4612 0.4579 1.6325 0.8050 0.7725 0.8054 0.8236 0.8201 1.6293 0.7742 1.6408 0.8136 0.8075 0.8137 1.6344 0.8212 1.6863 0.7632 1.6185 0.8227 1.6296 0.8185 0.7738 1.6276 0.8172 0.7733 1.6324 0.8102 0.7752 1.6325 0.8050 0.7725 0.8054 0.8236 0.8201 1.6293 0.7742 1.6408 0.8136 0.8075 0.8137 1.6344 0.8212 1.6863 0.7632 1.6185 0.8227 1.6296 0.8185 0.7738 1.6276 0.8172 0.7733 1.6324 0.8102 0.7752 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6708 0.7734 0.1600 0.1312 0.6238 0.1786 0.6747 0.1493 0.7209 0.7754 0.6736 0.1518 0.6474 0.1309 0.6508 0.1541 0.1626 0.6569 0.1500 0.7605 0.1308 0.6726 0.6620 0.7751 0.1560 0.6653 0.7753 0.6777 0.7752 0 1 0 2 0 11 1 14 3 14 3 16 4 12 4 24 5 16 6 7 6 10 6 17 8 9 8 10 8 11 8 13 9 18 12 13 12 22 14 15 14 25 16 17 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.010332615 -686.521206877746 -0.09649 -0.17299 -0.26949 1.09620 0.18788 1.28408 -0.22427 -0.00975 -0.23402 1.33276 3.38761 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9599,2.5319,.099;-1.6515,1.9117,-.2108;-.8735,3.1725,-.6127;-2.2723,-.0593,-1.2722;-.6988,-1.2637,1.0154;-.9125,-1.5831,-1.2849;.7919,.2398,-3.0247;1.4342,-.4395,-3.2502;1.131,.8479,-.3842;1.8522,.9217,.2812;1.0317,.5085,-2.1142;.4353,1.4962,-.1355;.0938,-1.5348,.5054;.4496,-.686,.1575;-2.7322,.5905,-.6821;-3.6087,.728,-1.0545;-1.3472,-1.2299,-2.0765;-.6355,-.7127,-2.5109;3.0265,.7807,1.5709;2.7973,-.1336,1.8521;2.6636,1.3422,2.2632;2.2342,-1.7667,2.2183;1.4351,-1.7664,1.6474;2.8552,-2.3433,1.7616;-2.1881,-.5658,1.7624;-2.5132,-.1628,.9323;-1.8041,.1737,2.2431; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 596.2528176971 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 3.319e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.038 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.9599,2.5319,.099;-1.6515,1.9117,-.2108;-.8735,3.1725,-.6127;-2.2723,-.0593,-1.2722;-.6988,-1.2637,1.0154;-.9125,-1.5831,-1.2849;.7919,.2398,-3.0247;1.4342,-.4395,-3.2502;1.131,.8479,-.3842;1.8522,.9217,.2812;1.0317,.5085,-2.1142;.4353,1.4962,-.1355;.0938,-1.5348,.5054;.4496,-.686,.1575;-2.7322,.5905,-.6821;-3.6087,.728,-1.0545;-1.3472,-1.2299,-2.0765;-.6355,-.7127,-2.5109;3.0265,.7807,1.5709;2.7973,-.1336,1.8521;2.6636,1.3422,2.2632;2.2342,-1.7667,2.2183;1.4351,-1.7664,1.6474;2.8552,-2.3433,1.7616;-2.1881,-.5658,1.7624;-2.5132,-.1628,.9323;-1.8041,.1737,2.2431; 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 1948 GEPOL Volume 1049.2540 GEPOL Surface-area 837.6205 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59016060 596.25281770 -1282.84297830 -2134.34405570 851.50107740 -0.07158370 -1368.86887918 682.27871858 2.00631918 44.999994192168 44.999994192168 89.999988384336 -45.099108379650 -4.022320760015 -49.121429139665 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3395 -530.1121 -530.0910 -530.0679 -530.0658 -530.0648 -530.0065 -529.9703 -529.9379 -30.5676 -30.3339 -30.1821 -30.1433 -30.0173 -29.8792 -29.7524 -29.6291 -29.3537 -16.2975 -16.1510 -15.9627 -15.9256 -15.8097 -15.7702 -15.7280 -15.6940 -15.5460 -13.1519 -13.0801 -12.7892 -12.4890 -12.3616 -12.3163 -11.9657 -11.7934 -11.4715 -10.2187 -10.0778 -10.0342 -10.0184 -9.9893 -9.9531 -9.8971 -9.8387 -9.7561 2.8439 3.9923 4.3990 4.7166 5.0095 5.2144 5.7226 6.5558 7.2480 7.9837 8.3121 8.6129 8.7163 9.2591 9.4833 9.6579 9.7117 9.9138 22.2608 22.6203 22.9916 23.3412 23.4310 23.6764 23.8683 24.0384 24.7877 25.2003 25.3690 25.7438 26.0632 26.2144 26.4301 26.8068 27.1174 27.1811 27.4471 27.8933 28.1299 28.6026 28.6702 29.0823 30.0295 30.4596 30.9195 31.1887 31.4573 31.7060 31.9873 32.2170 32.5920 32.9278 33.5507 33.7392 33.9543 34.3412 34.5904 35.5961 36.7629 37.7412 38.9968 39.4502 39.8678 46.3257 47.5439 48.0067 48.0811 48.1959 48.1986 48.3608 48.4575 48.4772 48.5132 48.5731 48.6730 48.6869 48.7104 48.7636 48.7986 48.9231 49.0293 49.0950 49.2026 49.2359 49.2827 49.3668 49.4619 49.6546 50.3855 51.0012 51.5983 52.8523 53.2039 53.7560 53.8975 54.1908 54.8120 55.0784 56.7474 67.8185 68.0034 68.3898 68.6884 68.9306 69.0684 69.9515 71.0209 72.5516 73.7245 73.8502 73.9778 74.1983 74.3786 74.7351 75.2814 75.4100 75.7875 686.9081 688.3948 690.7771 692.1830 694.0891 694.4018 695.3542 695.7549 697.1359 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.911125 0.465658 0.460448 0.469868 0.451023 0.443678 -0.912831 0.458672 -0.941448 0.463306 0.464005 0.460384 -0.937843 0.453769 -0.900614 0.471638 -0.927269 0.452917 -0.912652 0.456744 0.458621 -0.913012 0.457558 0.458990 -0.909525 0.461161 0.457881 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9111 0.5343 0.5396 0.5301 0.5490 0.5563 8.9128 0.5413 8.9414 0.5367 0.5360 0.5396 8.9378 0.5462 8.9006 0.5284 8.9273 0.5471 8.9127 0.5433 0.5414 8.9130 0.5424 0.5410 8.9095 0.5388 0.5421 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9111 0.4657 0.4604 0.4699 0.4510 0.4437 -0.9128 0.4587 -0.9414 0.4633 0.4640 0.4604 -0.9378 0.4538 -0.9006 0.4716 -0.9273 0.4529 -0.9127 0.4567 0.4586 -0.9130 0.4576 0.4590 -0.9095 0.4612 0.4579 1.6325 0.8050 0.7725 0.8055 0.8236 0.8201 1.6293 0.7742 1.6408 0.8136 0.8075 0.8138 1.6345 0.8213 1.6864 0.7632 1.6184 0.8227 1.6296 0.8185 0.7738 1.6276 0.8172 0.7733 1.6324 0.8102 0.7752 1.6325 0.8050 0.7725 0.8055 0.8236 0.8201 1.6293 0.7742 1.6408 0.8136 0.8075 0.8138 1.6345 0.8213 1.6864 0.7632 1.6184 0.8227 1.6296 0.8185 0.7738 1.6276 0.8172 0.7733 1.6324 0.8102 0.7752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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