Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.488,-.5295,1.5923;-.578,3.4723,-.2465;2.8325,1.6639,1.6292;3.4925,.0999,-1.2976;4.1565,.3402,-1.9507;1.6519,2.055,-1.0856;1.8611,2.2832,-.1529;2.8312,.836,-1.2968;.8578,1.4852,-1.0321;-1.3363,3.4622,.3474;-1.0173,2.9549,1.124;2.3265,2.4978,1.5483;1.4597,2.3145,1.9545;-2.945,-2.5358,-2.4525;-1.9787,-2.3775,-2.4255;-3.0526,-3.4274,-2.1075;-2.7491,-1.9393,1.7294;-3.2115,-1.5759,.9334;-3.238,-1.5865,2.479;-2.8616,1.6934,-.9978;-2.3845,2.3933,-.4893;-2.9715,2.0465,-1.8863;-3.9459,-.9456,-.4515;-3.579,-.0601,-.5985;-3.5966,-1.4927,-1.1882;2.2429,-2.3648,-1.0186;2.7005,-1.5267,-1.2266;1.3847,-2.2997,-1.4763;-.4753,.289,-.9625;-.4737,-.0201,-.0225;-1.3414,.7335,-1.0754;1.832,-1.8922,1.5779;1.9397,-2.7125,2.0699;1.9571,-2.1301,.6224;-.2841,1.9874,2.4096;-.3981,1.0294,2.199;-.5908,2.106,3.3137;-.2443,-1.9693,-2.3197;-.3483,-1.0979,-1.8554;.0231,-1.7418,-3.2167;3.8137,.1343,1.521;3.8797,.1395,.5495;-1.2936,-1.0959,1.6923;3.1651,-.5712,1.6923;.307,-1.1036,1.668; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1444.2776398754 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 2.982e-02 Time for diagonalization 0.016 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 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.488,-.5295,1.5923;-.578,3.4723,-.2465;2.8325,1.6639,1.6292;3.4925,.0999,-1.2976;4.1565,.3402,-1.9507;1.6519,2.055,-1.0856;1.8611,2.2832,-.1529;2.8312,.836,-1.2968;.8578,1.4852,-1.0321;-1.3363,3.4622,.3474;-1.0173,2.9549,1.124;2.3265,2.4978,1.5483;1.4597,2.3145,1.9545;-2.945,-2.5358,-2.4525;-1.9787,-2.3775,-2.4255;-3.0526,-3.4274,-2.1075;-2.7491,-1.9393,1.7294;-3.2115,-1.5759,.9334;-3.238,-1.5865,2.479;-2.8616,1.6934,-.9978;-2.3845,2.3933,-.4893;-2.9715,2.0465,-1.8863;-3.9459,-.9456,-.4515;-3.579,-.0601,-.5985;-3.5966,-1.4927,-1.1882;2.2429,-2.3648,-1.0186;2.7005,-1.5267,-1.2266;1.3847,-2.2997,-1.4763;-.4753,.289,-.9625;-.4737,-.0201,-.0225;-1.3414,.7335,-1.0754;1.832,-1.8922,1.5779;1.9397,-2.7125,2.0699;1.9571,-2.1301,.6224;-.2841,1.9874,2.4096;-.3981,1.0294,2.199;-.5908,2.106,3.3137;-.2443,-1.9693,-2.3197;-.3483,-1.0979,-1.8554;.0231,-1.7418,-3.2167;3.8137,.1343,1.521;3.8797,.1395,.5495;-1.2936,-1.0959,1.6923;3.1651,-.5712,1.6923;.307,-1.1036,1.668; 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 3199 GEPOL Volume 1716.1400 GEPOL Surface-area 1323.1730 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34332421 1444.27763988 -2588.62096408 -4457.83694641 1869.21598233 -0.10575719 -2281.44771426 1137.10439005 2.00636611 74.999952865224 74.999952865224 149.999905730448 -75.167598367031 -6.714764461300 -81.882362828331 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.451593 -0.912419 0.461052 0.459465 -0.919472 0.462660 0.458238 -0.902287 0.470156 0.466073 -0.944729 0.455740 0.454569 -0.942149 0.456742 0.453016 -0.936120 0.471746 0.462758 -0.899237 0.469507 0.470478 -0.899465 0.481239 0.470346 -0.900117 0.478696 0.466534 -0.937916 0.447973 0.470506 0.449651 0.474136 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9461 0.5480 0.5556 8.9017 0.5331 8.9540 0.5538 0.5358 0.5431 8.9118 0.5347 8.9513 0.5484 8.9124 0.5389 0.5405 8.9195 0.5373 0.5418 8.9023 0.5298 0.5339 8.9447 0.5443 0.5454 8.9421 0.5433 0.5470 8.9361 0.5283 0.5372 8.8992 0.5305 0.5295 8.8995 0.5188 0.5297 8.9001 0.5213 0.5335 8.9379 0.5520 0.5295 0.5503 0.5259 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020186046 -1144.219434895322 -0.63072 -0.41650 -1.04722 -0.92099 -0.24038 -1.16136 -0.49993 -0.03988 -0.53980 1.65433 4.20499 Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.4882,-.5297,1.5909;-.5799,3.4772,-.2452;2.8315,1.6634,1.6293;3.4931,.0999,-1.2965;4.1559,.3384,-1.9516;1.6533,2.0544,-1.0858;1.8597,2.2832,-.1527;2.8317,.8356,-1.2966;.8574,1.4864,-1.0343;-1.3386,3.4594,.3479;-1.0156,2.955,1.1246;2.3264,2.498,1.5473;1.4599,2.3166,1.9553;-2.9447,-2.5366,-2.4535;-1.9785,-2.3779,-2.4252;-3.0524,-3.4268,-2.1054;-2.7501,-1.939,1.7295;-3.2118,-1.576,.9331;-3.2368,-1.5816,2.4787;-2.8603,1.691,-1.0005;-2.3867,2.3888,-.4857;-2.9733,2.0518,-1.8854;-3.9464,-.9464,-.4525;-3.5804,-.0604,-.5993;-3.5946,-1.4935,-1.1881;2.2425,-2.3644,-1.0187;2.7,-1.5262,-1.2265;1.383,-2.298,-1.4738;-.4745,.2893,-.9636;-.4716,-.0196,-.0235;-1.3412,.7327,-1.0758;1.8312,-1.8921,1.5774;1.9391,-2.7108,2.0718;1.9604,-2.1319,.623;-.2839,1.987,2.4099;-.3974,1.0292,2.1977;-.5877,2.103,3.3154;-.2444,-1.9691,-2.3198;-.3486,-1.0973,-1.8562;.0237,-1.7425,-3.2169;3.8126,.1349,1.5213;3.8814,.1382,.5499;-1.2945,-1.0953,1.6909;3.1653,-.572,1.6921;.3062,-1.1049,1.6669; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1444.3579783465 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 2.982e-02 Time for diagonalization 0.016 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 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.4882,-.5297,1.5909;-.5799,3.4772,-.2452;2.8315,1.6634,1.6293;3.4931,.0999,-1.2965;4.1559,.3384,-1.9516;1.6533,2.0544,-1.0858;1.8597,2.2832,-.1527;2.8317,.8356,-1.2966;.8574,1.4864,-1.0343;-1.3386,3.4594,.3479;-1.0156,2.955,1.1246;2.3264,2.498,1.5473;1.4599,2.3166,1.9553;-2.9447,-2.5366,-2.4535;-1.9785,-2.3779,-2.4252;-3.0524,-3.4268,-2.1054;-2.7501,-1.939,1.7295;-3.2118,-1.576,.9331;-3.2368,-1.5816,2.4787;-2.8603,1.691,-1.0005;-2.3867,2.3888,-.4857;-2.9733,2.0518,-1.8854;-3.9464,-.9464,-.4525;-3.5804,-.0604,-.5993;-3.5946,-1.4935,-1.1881;2.2425,-2.3644,-1.0187;2.7,-1.5262,-1.2265;1.383,-2.298,-1.4738;-.4745,.2893,-.9636;-.4716,-.0196,-.0235;-1.3412,.7327,-1.0758;1.8312,-1.8921,1.5774;1.9391,-2.7108,2.0718;1.9604,-2.1319,.623;-.2839,1.987,2.4099;-.3974,1.0292,2.1977;-.5877,2.103,3.3154;-.2444,-1.9691,-2.3198;-.3486,-1.0973,-1.8562;.0237,-1.7425,-3.2169;3.8126,.1349,1.5213;3.8814,.1382,.5499;-1.2945,-1.0953,1.6909;3.1653,-.572,1.6921;.3062,-1.1049,1.6669; 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 3200 GEPOL Volume 1716.0276 GEPOL Surface-area 1323.0568 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34335162 1444.35797835 -2588.70132996 -4458.01123747 1869.30990750 -0.10562593 -2281.44704860 1137.10369699 2.00636675 74.999955218518 74.999955218518 149.999910437036 -75.167591189928 -6.714826069021 -81.882417258949 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8704 48.9107 48.9235 48.9670 48.9859 49.0487 49.0736 49.1599 49.2461 49.2975 49.3475 49.4160 49.5955 49.8637 50.2092 50.5101 50.9501 51.7110 52.1404 52.1827 52.6546 52.7443 52.9597 53.1435 53.5973 53.6594 54.1269 54.5704 54.6858 54.8974 54.9625 55.3529 55.4968 55.9755 56.3660 67.6998 68.3282 68.5038 68.9558 69.2189 69.3650 69.6313 69.7525 69.8232 70.4657 70.7390 70.8173 71.3816 72.2641 73.2280 74.0953 74.2679 74.3346 74.7052 74.8431 74.8699 75.0577 75.1859 75.3141 75.3822 75.4623 75.7078 76.1145 76.4008 76.7277 687.5835 688.0690 688.8444 690.6278 691.5722 692.8192 693.3645 694.3530 694.7263 695.3957 695.9880 696.1154 696.6760 697.2167 697.7087 -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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.946152 0.452160 0.444427 -0.901773 0.466855 -0.954164 0.446226 0.464223 0.456876 -0.911846 0.465443 -0.951292 0.451577 -0.912400 0.461059 0.459447 -0.919399 0.462617 0.458254 -0.902198 0.470287 0.466115 -0.944772 0.455712 0.454500 -0.942220 0.456715 0.453006 -0.936300 0.471733 0.462874 -0.899228 0.469506 0.470526 -0.899499 0.481206 0.470343 -0.900142 0.478751 0.466525 -0.937884 0.448049 0.470416 0.449665 0.474178 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9462 0.5478 0.5556 8.9018 0.5331 8.9542 0.5538 0.5358 0.5431 8.9118 0.5346 8.9513 0.5484 8.9124 0.5389 0.5406 8.9194 0.5374 0.5417 8.9022 0.5297 0.5339 8.9448 0.5443 0.5455 8.9422 0.5433 0.5470 8.9363 0.5283 0.5371 8.8992 0.5305 0.5295 8.8995 0.5188 0.5297 8.9001 0.5212 0.5335 8.9379 0.5520 0.5296 0.5503 0.5258 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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1.6581 0.8017 0.8118 1.6895 0.7645 0.8048 1.6915 0.7896 0.7642 1.6908 0.7927 0.7667 1.5992 0.8202 0.8078 0.8191 0.7986 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1673 0.1537 0.6246 0.6424 0.7655 0.6810 0.1491 0.7651 0.6287 0.1279 0.1170 0.6661 0.1792 0.6764 0.1640 0.1354 0.6687 0.1644 0.1384 0.6936 0.1237 0.6705 0.7746 0.1540 0.1393 0.6402 0.7750 0.1789 0.1732 0.6363 0.7663 0.1441 0.7118 0.6671 0.6844 0.6912 0.1816 0.1267 0.6292 0.6596 0.1672 0.7628 0.6191 0.1167 0.1521 0.6296 0.7616 0.6192 0.7657 0.7033 0.7040 0 29 0 35 0 42 0 44 1 9 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 20 10 34 11 12 12 34 13 14 13 15 13 24 14 37 16 17 16 18 16 42 17 22 19 20 19 21 19 30 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 31 32 31 33 31 43 31 44 34 35 34 36 37 38 37 39 40 41 40 43 -0.020186494 -1144.219436842215 -0.62568 -0.41690 -1.04258 -0.90588 -0.23853 -1.14441 -0.48294 -0.03908 -0.52201 1.63375 4.15266 Orca 5.0.4 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.4882,-.5297,1.5909;-.5799,3.4772,-.2452;2.8315,1.6634,1.6293;3.4931,.0999,-1.2965;4.1559,.3384,-1.9516;1.6533,2.0544,-1.0858;1.8597,2.2832,-.1527;2.8317,.8356,-1.2966;.8574,1.4864,-1.0343;-1.3386,3.4594,.3479;-1.0156,2.955,1.1246;2.3264,2.498,1.5473;1.4599,2.3166,1.9553;-2.9447,-2.5366,-2.4535;-1.9785,-2.3779,-2.4252;-3.0524,-3.4268,-2.1054;-2.7501,-1.939,1.7295;-3.2118,-1.576,.9331;-3.2368,-1.5816,2.4787;-2.8603,1.691,-1.0005;-2.3867,2.3888,-.4857;-2.9733,2.0518,-1.8854;-3.9464,-.9464,-.4525;-3.5804,-.0604,-.5993;-3.5946,-1.4935,-1.1881;2.2425,-2.3644,-1.0187;2.7,-1.5262,-1.2265;1.383,-2.298,-1.4738;-.4745,.2893,-.9636;-.4716,-.0196,-.0235;-1.3412,.7327,-1.0758;1.8312,-1.8921,1.5774;1.9391,-2.7108,2.0718;1.9604,-2.1319,.623;-.2839,1.987,2.4099;-.3974,1.0292,2.1977;-.5877,2.103,3.3154;-.2444,-1.9691,-2.3198;-.3486,-1.0973,-1.8562;.0237,-1.7425,-3.2169;3.8126,.1349,1.5213;3.8814,.1382,.5499;-1.2945,-1.0953,1.6909;3.1653,-.572,1.6921;.3062,-1.1049,1.6669; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1444.3579783465 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 2.982e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.4882,-.5297,1.5909;-.5799,3.4772,-.2452;2.8315,1.6634,1.6293;3.4931,.0999,-1.2965;4.1559,.3384,-1.9516;1.6533,2.0544,-1.0858;1.8597,2.2832,-.1527;2.8317,.8356,-1.2966;.8574,1.4864,-1.0343;-1.3386,3.4594,.3479;-1.0156,2.955,1.1246;2.3264,2.498,1.5473;1.4599,2.3166,1.9553;-2.9447,-2.5366,-2.4535;-1.9785,-2.3779,-2.4252;-3.0524,-3.4268,-2.1054;-2.7501,-1.939,1.7295;-3.2118,-1.576,.9331;-3.2368,-1.5816,2.4787;-2.8603,1.691,-1.0005;-2.3867,2.3888,-.4857;-2.9733,2.0518,-1.8854;-3.9464,-.9464,-.4525;-3.5804,-.0604,-.5993;-3.5946,-1.4935,-1.1881;2.2425,-2.3644,-1.0187;2.7,-1.5262,-1.2265;1.383,-2.298,-1.4738;-.4745,.2893,-.9636;-.4716,-.0196,-.0235;-1.3412,.7327,-1.0758;1.8312,-1.8921,1.5774;1.9391,-2.7108,2.0718;1.9604,-2.1319,.623;-.2839,1.987,2.4099;-.3974,1.0292,2.1977;-.5877,2.103,3.3154;-.2444,-1.9691,-2.3198;-.3486,-1.0973,-1.8562;.0237,-1.7425,-3.2169;3.8126,.1349,1.5213;3.8814,.1382,.5499;-1.2945,-1.0953,1.6909;3.1653,-.572,1.6921;.3062,-1.1049,1.6669; 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 3200 GEPOL Volume 1716.0276 GEPOL Surface-area 1323.0568 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34335444 1444.35797835 -2588.70133279 -4458.01128173 1869.30994894 -0.10562644 -2281.44725369 1137.10389925 2.00636657 74.999955220446 74.999955220446 149.999910440892 -75.167596785534 -6.714826181808 -81.882422967342 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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