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:2.0403,2.0751,1.2672;-1.8635,3.2308,-.3688;-.1317,2.4664,-1.3117;3.7932,-.89,-.2429;4.6348,-1.0469,-.683;2.62,1.2753,-1.2992;2.4211,1.668,-.4189;3.3814,-.122,-.7132;1.7582,.9858,-1.6243;-2.7716,2.9985,-.0729;-3.2783,3.8156,-.0917;-.2384,3.3825,-1.0133;.3456,3.4477,-.252;-3.0059,.7987,-1.8427;-3.0527,1.6173,-1.3178;-3.2915,.1032,-1.2169;-1.8179,-3.029,-.0365;-1.306,-2.8265,-.8416;-1.1788,-2.8632,.6797;-2.6742,.9455,1.8433;-2.7606,1.7281,1.2695;-3.0705,.222,1.3205;-3.587,-1.0478,.126;-4.4602,-1.4444,.1997;-2.9452,-1.8021,.074;2.005,-2.9736,-.3035;2.6668,-2.2525,-.3104;1.382,-2.751,-1.0211;-.3263,.418,-1.5044;-1.2848,.557,-1.6938;-.2658,.3741,-.5203;.3255,-2.3016,1.6525;.5994,-2.6677,2.4979;1.0113,-2.5811,.9911;-.1094,.3527,1.2104;.0617,-.5826,1.4521;-1.0225,.5624,1.5192;-.0277,-2.2122,-2.0438;-.1103,-1.238,-1.9135;-.0772,-2.3576,-2.9933;3.8941,.2322,2.2739;3.9396,-.2196,1.4072;2.7332,1.5304,1.6895;3.2867,-.3058,2.7904;1.2409,1.5151,1.3188; 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 1461.8403348602 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 3.097e-02 Time for diagonalization 0.015 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 0.030 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:2.0403,2.0751,1.2672;-1.8635,3.2308,-.3688;-.1317,2.4664,-1.3117;3.7932,-.89,-.2429;4.6348,-1.0469,-.683;2.62,1.2753,-1.2992;2.4211,1.668,-.4189;3.3814,-.122,-.7132;1.7582,.9858,-1.6243;-2.7716,2.9985,-.0729;-3.2783,3.8156,-.0917;-.2384,3.3825,-1.0133;.3456,3.4477,-.252;-3.0059,.7987,-1.8427;-3.0527,1.6173,-1.3178;-3.2915,.1032,-1.2169;-1.8179,-3.029,-.0365;-1.306,-2.8265,-.8416;-1.1788,-2.8632,.6797;-2.6742,.9455,1.8433;-2.7606,1.7281,1.2695;-3.0705,.222,1.3205;-3.587,-1.0478,.126;-4.4602,-1.4444,.1997;-2.9452,-1.8021,.074;2.005,-2.9736,-.3035;2.6668,-2.2525,-.3104;1.382,-2.751,-1.0211;-.3263,.418,-1.5044;-1.2848,.557,-1.6938;-.2658,.3741,-.5203;.3255,-2.3016,1.6525;.5994,-2.6677,2.4979;1.0113,-2.5811,.9911;-.1094,.3527,1.2104;.0617,-.5826,1.4521;-1.0225,.5624,1.5192;-.0277,-2.2122,-2.0438;-.1103,-1.238,-1.9135;-.0772,-2.3576,-2.9933;3.8941,.2322,2.2739;3.9396,-.2196,1.4072;2.7332,1.5304,1.6895;3.2867,-.3058,2.7904;1.2409,1.5151,1.3188; 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 3212 GEPOL Volume 1725.7598 GEPOL Surface-area 1316.2122 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34329931 1461.84033486 -2606.18363417 -4492.54704837 1886.36341420 -0.09985124 -2281.43097862 1137.08767930 2.00638088 74.999800850706 74.999800850706 149.999601701411 -75.161611286158 -6.712842191662 -81.874453477820 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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3.6635 4.1507 4.4195 4.6108 5.0843 5.4010 5.7727 6.1892 6.4342 6.6479 6.8505 7.0644 7.9243 8.0986 8.3835 8.4378 8.7031 9.0132 9.1704 9.1971 9.3876 9.4602 9.4887 9.7700 9.8347 10.0485 10.1304 10.2524 21.9527 22.3704 22.4629 22.8081 22.8708 22.9711 23.2757 23.4752 23.7472 23.9066 24.0435 24.2084 24.3376 24.5116 24.8279 24.9563 25.1104 25.3179 25.5240 25.7307 25.8957 26.0307 26.2266 26.5585 26.6404 26.7579 27.1883 27.4191 27.6237 27.8425 27.9024 28.1785 28.2445 28.6912 28.7712 29.1835 29.3215 29.6469 29.9863 30.2052 30.3093 30.6395 30.7002 30.7905 31.0541 31.2022 31.3029 31.6808 31.9158 32.1032 32.3742 32.7237 32.8675 33.0407 33.1751 33.3611 33.4056 33.7657 34.0237 34.1227 34.2295 34.5542 35.3000 35.8034 36.1509 37.1705 37.5336 37.9269 38.3488 38.6799 39.4006 39.8074 40.2935 40.6171 40.6348 46.4140 47.2065 47.3833 47.8239 47.9751 48.1194 48.2135 48.2694 48.2894 48.3468 48.3763 48.4370 48.4444 48.4707 48.5194 48.5353 48.5463 48.5737 48.6054 48.6736 48.6954 48.7060 48.7420 48.7756 48.7992 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0.462912 -0.941928 0.449368 0.455770 -0.934182 0.455304 0.455059 -0.941905 0.454490 0.454920 -0.902997 0.467394 0.472843 -0.948737 0.459409 0.454703 -0.938327 0.458836 0.461111 -0.902523 0.468934 0.467856 -0.940758 0.466781 0.460338 -0.899501 0.470241 0.468512 -0.912949 0.459321 0.445039 0.455788 0.455427 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 8.9489 0.5324 0.5446 8.8953 0.5290 8.9251 0.5470 0.5291 0.5445 8.8979 0.5308 8.8920 0.5371 8.9419 0.5506 0.5442 8.9342 0.5447 0.5449 8.9419 0.5455 0.5451 8.9030 0.5326 0.5272 8.9487 0.5406 0.5453 8.9383 0.5412 0.5389 8.9025 0.5311 0.5321 8.9408 0.5332 0.5397 8.8995 0.5298 0.5315 8.9129 0.5407 0.5550 0.5442 0.5446 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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38 30 34 31 32 31 33 31 35 34 35 34 36 34 44 37 38 37 39 40 41 40 42 40 43 -0.021089547 -1144.217923781884 -0.72952 -0.00335 -0.73287 -1.07030 -0.10195 -1.17225 -0.09199 -0.12775 -0.21974 1.39984 3.55811 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:2.0426,2.075,1.2706;-1.8636,3.2321,-.3695;-.1297,2.4641,-1.3085;3.7935,-.8908,-.2452;4.635,-1.0477,-.6857;2.6213,1.2767,-1.2983;2.4209,1.6666,-.417;3.3834,-.1203,-.7132;1.7595,.9885,-1.6246;-2.7717,2.9985,-.0744;-3.279,3.8154,-.0947;-.2388,3.3824,-1.0161;.3435,3.4528,-.2528;-3.0069,.7972,-1.8437;-3.0547,1.6167,-1.3197;-3.2923,.1028,-1.2166;-1.8171,-3.0288,-.0358;-1.3054,-2.8242,-.8407;-1.1777,-2.8627,.6804;-2.6754,.947,1.8437;-2.7629,1.7279,1.2673;-3.0698,.2217,1.3216;-3.5872,-1.0483,.1271;-4.4606,-1.445,.1997;-2.9452,-1.8026,.0737;2.0054,-2.9739,-.3036;2.6675,-2.253,-.3123;1.3819,-2.7508,-1.0209;-.3274,.4183,-1.5031;-1.2869,.5545,-1.6921;-.267,.3747,-.519;.3259,-2.301,1.6531;.6002,-2.6674,2.4993;1.0103,-2.5818,.9909;-.1097,.3546,1.212;.0607,-.581,1.4533;-1.0231,.5645,1.52;-.0275,-2.2121,-2.0441;-.1078,-1.2376,-1.9135;-.0768,-2.3576,-2.9938;3.8955,.2293,2.2754;3.9401,-.2179,1.4058;2.732,1.5237,1.6906;3.2873,-.3116,2.7882;1.2399,1.5181,1.3175; 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 1461.5525145177 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 3.098e-02 Time for diagonalization 0.017 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 0.033 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:2.0426,2.075,1.2706;-1.8636,3.2321,-.3695;-.1297,2.4641,-1.3085;3.7935,-.8908,-.2452;4.635,-1.0477,-.6857;2.6213,1.2767,-1.2983;2.4209,1.6666,-.417;3.3834,-.1203,-.7132;1.7595,.9885,-1.6246;-2.7717,2.9985,-.0744;-3.279,3.8154,-.0947;-.2388,3.3824,-1.0161;.3435,3.4528,-.2528;-3.0069,.7972,-1.8437;-3.0547,1.6167,-1.3197;-3.2923,.1028,-1.2166;-1.8171,-3.0288,-.0358;-1.3054,-2.8242,-.8407;-1.1777,-2.8627,.6804;-2.6754,.947,1.8437;-2.7629,1.7279,1.2673;-3.0698,.2217,1.3216;-3.5872,-1.0483,.1271;-4.4606,-1.445,.1997;-2.9452,-1.8026,.0737;2.0054,-2.9739,-.3036;2.6675,-2.253,-.3123;1.3819,-2.7508,-1.0209;-.3274,.4183,-1.5031;-1.2869,.5545,-1.6921;-.267,.3747,-.519;.3259,-2.301,1.6531;.6002,-2.6674,2.4993;1.0103,-2.5818,.9909;-.1097,.3546,1.212;.0607,-.581,1.4533;-1.0231,.5645,1.52;-.0275,-2.2121,-2.0441;-.1078,-1.2376,-1.9135;-.0768,-2.3576,-2.9938;3.8955,.2293,2.2754;3.9401,-.2179,1.4058;2.732,1.5237,1.6906;3.2873,-.3116,2.7882;1.2399,1.5181,1.3175; 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 3212 GEPOL Volume 1725.9940 GEPOL Surface-area 1316.7133 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34333435 1461.55251452 -2605.89584886 -4491.95938457 1886.06353571 -0.10018054 -2281.41541619 1137.07208184 2.00639472 74.999797942262 74.999797942262 149.999595884523 -75.159429834102 -6.712627260628 -81.872057094730 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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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9490 0.4675 0.4553 -0.8953 0.4710 -0.9249 0.4529 0.4709 0.4556 -0.8978 0.4692 -0.8920 0.4629 -0.9417 0.4494 0.4558 -0.9342 0.4553 0.4550 -0.9418 0.4545 0.4548 -0.9030 0.4674 0.4728 -0.9488 0.4593 0.4546 -0.9383 0.4587 0.4611 -0.9025 0.4690 0.4678 -0.9407 0.4667 0.4603 -0.8994 0.4702 0.4686 -0.9127 0.4592 0.4448 0.4558 0.4554 1.5941 0.8044 0.8101 1.6974 0.7627 1.6221 0.8243 0.8039 0.7989 1.6820 0.7653 1.6552 0.7775 1.6038 0.8195 0.8162 1.6145 0.8144 0.8138 1.6051 0.8148 0.8161 1.6825 0.7662 0.8029 1.5972 0.8131 0.8151 1.6535 0.8197 0.8129 1.6820 0.7655 0.8076 1.6448 0.8065 0.8176 1.6840 0.8033 0.7659 1.6247 0.8127 0.8290 0.7772 0.8157 1.5941 0.8044 0.8101 1.6974 0.7627 1.6221 0.8243 0.8039 0.7989 1.6820 0.7653 1.6552 0.7775 1.6038 0.8195 0.8162 1.6145 0.8144 0.8138 1.6051 0.8148 0.8161 1.6825 0.7662 0.8029 1.5972 0.8131 0.8151 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33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 44 37 38 37 39 40 41 40 42 40 43 -0.021083830 -1144.217995875351 -0.73681 -0.00312 -0.73993 -1.06999 -0.10187 -1.17186 -0.10085 -0.12911 -0.22996 1.40487 3.57088 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:2.0436,2.0727,1.2735;-1.8655,3.2326,-.3737;-.1292,2.4635,-1.3074;3.7949,-.8918,-.2494;4.6359,-1.0474,-.6912;2.6238,1.2785,-1.2971;2.4242,1.6677,-.4152;3.3836,-.1209,-.7161;1.761,.9921,-1.6224;-2.7729,2.9982,-.077;-3.2805,3.815,-.0991;-.2395,3.3832,-1.018;.3423,3.4558,-.2538;-3.0077,.7944,-1.8454;-3.0569,1.6144,-1.322;-3.2936,.1009,-1.2175;-1.8154,-3.0275,-.0352;-1.303,-2.8228,-.8398;-1.1756,-2.8619,.6811;-2.6781,.9489,1.8435;-2.7645,1.7293,1.2657;-3.0726,.224,1.3208;-3.5877,-1.049,.1277;-4.4608,-1.4467,.2;-2.9444,-1.8025,.0764;2.006,-2.9744,-.3038;2.6688,-2.254,-.3139;1.3828,-2.7504,-1.0211;-.3285,.4193,-1.5005;-1.2883,.5561,-1.6897;-.2689,.3751,-.5164;.3263,-2.3001,1.6539;.6003,-2.6669,2.5006;1.0116,-2.579,.9921;-.1115,.3571,1.2149;.0584,-.5786,1.456;-1.025,.5673,1.5222;-.0259,-2.2111,-2.0443;-.109,-1.2367,-1.9141;-.0756,-2.3576,-2.9941;3.8951,.2258,2.2736;3.9411,-.2233,1.4049;2.7334,1.5208,1.6932;3.2893,-.3183,2.7865;1.2407,1.5158,1.3232; 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 1461.3115890277 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 3.103e-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 0.032 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:2.0436,2.0727,1.2735;-1.8655,3.2326,-.3737;-.1292,2.4635,-1.3074;3.7949,-.8918,-.2494;4.6359,-1.0474,-.6912;2.6238,1.2785,-1.2971;2.4242,1.6677,-.4152;3.3836,-.1209,-.7161;1.761,.9921,-1.6224;-2.7729,2.9982,-.077;-3.2805,3.815,-.0991;-.2395,3.3832,-1.018;.3423,3.4558,-.2538;-3.0077,.7944,-1.8454;-3.0569,1.6144,-1.322;-3.2936,.1009,-1.2175;-1.8154,-3.0275,-.0352;-1.303,-2.8228,-.8398;-1.1756,-2.8619,.6811;-2.6781,.9489,1.8435;-2.7645,1.7293,1.2657;-3.0726,.224,1.3208;-3.5877,-1.049,.1277;-4.4608,-1.4467,.2;-2.9444,-1.8025,.0764;2.006,-2.9744,-.3038;2.6688,-2.254,-.3139;1.3828,-2.7504,-1.0211;-.3285,.4193,-1.5005;-1.2883,.5561,-1.6897;-.2689,.3751,-.5164;.3263,-2.3001,1.6539;.6003,-2.6669,2.5006;1.0116,-2.579,.9921;-.1115,.3571,1.2149;.0584,-.5786,1.456;-1.025,.5673,1.5222;-.0259,-2.2111,-2.0443;-.109,-1.2367,-1.9141;-.0756,-2.3576,-2.9941;3.8951,.2258,2.2736;3.9411,-.2233,1.4049;2.7334,1.5208,1.6932;3.2893,-.3183,2.7865;1.2407,1.5158,1.3232; 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 3211 GEPOL Volume 1726.3135 GEPOL Surface-area 1317.2827 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34330276 1461.31158903 -2605.65489178 -4491.49576717 1885.84087539 -0.10017080 -2281.40814668 1137.06484392 2.00640109 74.999794957307 74.999794957307 149.999589914614 -75.158267766292 -6.712495263001 -81.870763029293 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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1.6535 0.8197 0.8129 1.6820 0.7655 0.8077 1.6452 0.8064 0.8176 1.6841 0.8033 0.7659 1.6252 0.8126 0.8288 0.7771 0.8157 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1621 0.6868 0.6825 0.6493 0.1527 0.7091 0.7613 0.6239 0.1357 0.1347 0.6602 0.1759 0.7393 0.7631 0.1174 0.1175 0.7616 0.7010 0.6831 0.1742 0.1316 0.6931 0.6964 0.1792 0.1219 0.1181 0.6966 0.6884 0.1764 0.1255 0.7642 0.6210 0.6768 0.6892 0.1860 0.1251 0.6408 0.6441 0.1613 0.1603 0.7626 0.6186 0.1440 0.6579 0.6387 0.1289 0.6359 0.7634 0.6769 0.1421 0.7770 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 44 37 38 37 39 40 41 40 42 40 43 -0.021074890 -1144.218001414823 -0.73678 -0.00327 -0.74006 -1.06948 -0.10155 -1.17103 -0.09742 -0.12934 -0.22676 1.40372 3.56797 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:2.0436,2.0727,1.2735;-1.8655,3.2326,-.3737;-.1292,2.4635,-1.3074;3.7949,-.8918,-.2494;4.6359,-1.0474,-.6912;2.6238,1.2785,-1.2971;2.4242,1.6677,-.4152;3.3836,-.1209,-.7161;1.761,.9921,-1.6224;-2.7729,2.9982,-.077;-3.2805,3.815,-.0991;-.2395,3.3832,-1.018;.3423,3.4558,-.2538;-3.0077,.7944,-1.8454;-3.0569,1.6144,-1.322;-3.2936,.1009,-1.2175;-1.8154,-3.0275,-.0352;-1.303,-2.8228,-.8398;-1.1756,-2.8619,.6811;-2.6781,.9489,1.8435;-2.7645,1.7293,1.2657;-3.0726,.224,1.3208;-3.5877,-1.049,.1277;-4.4608,-1.4467,.2;-2.9444,-1.8025,.0764;2.006,-2.9744,-.3038;2.6688,-2.254,-.3139;1.3828,-2.7504,-1.0211;-.3285,.4193,-1.5005;-1.2883,.5561,-1.6897;-.2689,.3751,-.5164;.3263,-2.3001,1.6539;.6003,-2.6669,2.5006;1.0116,-2.579,.9921;-.1115,.3571,1.2149;.0584,-.5786,1.456;-1.025,.5673,1.5222;-.0259,-2.2111,-2.0443;-.109,-1.2367,-1.9141;-.0756,-2.3576,-2.9941;3.8951,.2258,2.2736;3.9411,-.2233,1.4049;2.7334,1.5208,1.6932;3.2893,-.3183,2.7865;1.2407,1.5158,1.3232; 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 1461.3115890277 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 3.103e-02 Time for diagonalization 0.015 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 0.030 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:2.0436,2.0727,1.2735;-1.8655,3.2326,-.3737;-.1292,2.4635,-1.3074;3.7949,-.8918,-.2494;4.6359,-1.0474,-.6912;2.6238,1.2785,-1.2971;2.4242,1.6677,-.4152;3.3836,-.1209,-.7161;1.761,.9921,-1.6224;-2.7729,2.9982,-.077;-3.2805,3.815,-.0991;-.2395,3.3832,-1.018;.3423,3.4558,-.2538;-3.0077,.7944,-1.8454;-3.0569,1.6144,-1.322;-3.2936,.1009,-1.2175;-1.8154,-3.0275,-.0352;-1.303,-2.8228,-.8398;-1.1756,-2.8619,.6811;-2.6781,.9489,1.8435;-2.7645,1.7293,1.2657;-3.0726,.224,1.3208;-3.5877,-1.049,.1277;-4.4608,-1.4467,.2;-2.9444,-1.8025,.0764;2.006,-2.9744,-.3038;2.6688,-2.254,-.3139;1.3828,-2.7504,-1.0211;-.3285,.4193,-1.5005;-1.2883,.5561,-1.6897;-.2689,.3751,-.5164;.3263,-2.3001,1.6539;.6003,-2.6669,2.5006;1.0116,-2.579,.9921;-.1115,.3571,1.2149;.0584,-.5786,1.456;-1.025,.5673,1.5222;-.0259,-2.2111,-2.0443;-.109,-1.2367,-1.9141;-.0756,-2.3576,-2.9941;3.8951,.2258,2.2736;3.9411,-.2233,1.4049;2.7334,1.5208,1.6932;3.2893,-.3183,2.7865;1.2407,1.5158,1.3232; 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 3211 GEPOL Volume 1726.3135 GEPOL Surface-area 1317.2827 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34332762 1461.31158903 -2605.65491664 -4491.49712917 1885.84221253 -0.10016954 -2281.40985362 1137.06652601 2.00639963 74.999794958999 74.999794958999 149.999589917997 -75.158312409353 -6.712496487846 -81.870808897199 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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