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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.8823,-.069,.5134;-.0447,-3.3597,-2.6057;2.5917,.2001,1.0357;.1596,1.3342,-.4701;-.6005,.8178,-.0935;.3149,-.1257,3.9215;.064,-.8467,3.3086;.3262,2.0553,.1669;-.3432,.573,3.733;-.0679,-2.5492,-2.0875;.511,-1.9098,-2.5698;2.4682,-.1209,.124;1.6639,.3512,-.1706;-.5082,-1.9301,2.0218;.2014,-2.2371,1.3923;-.998,-2.7177,2.2782;1.3665,-2.6034,.2971;1.8274,-1.7356,.2371;.8666,-2.669,-.5401;.7075,2.9696,1.6982;1.3961,2.3787,2.0764;1.0554,3.8644,1.7597;-1.4677,1.8678,3.0633;-.7634,2.3719,2.6141;-1.8736,1.355,2.355;-2.5976,.6283,-3.6502;-1.697,.9808,-3.4953;-3.1844,1.2927,-3.2781;2.3629,1.0327,2.6725;3.0609,1.2479,3.2984;1.6588,.5629,3.1918;-2.5794,-1.3885,-1.7488;-1.7238,-1.8358,-1.8976;-2.6168,-.6905,-2.4349;-.0428,1.4525,-3.0999;.0091,1.5297,-2.1144;.2911,2.2825,-3.4546;1.5577,-.7627,-3.2735;2.1972,-.6291,-2.5674;-1.4422,-.7557,1.054;1.0269,.0619,-3.2825;-2.2032,-.541,-.2915; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.9359825211 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 2.978e-02 Time for diagonalization 0.013 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 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.8823,-.069,.5134;-.0447,-3.3597,-2.6057;2.5917,.2001,1.0357;.1596,1.3342,-.4701;-.6005,.8178,-.0935;.3149,-.1257,3.9215;.064,-.8467,3.3086;.3262,2.0553,.1669;-.3432,.573,3.733;-.0679,-2.5492,-2.0875;.511,-1.9098,-2.5698;2.4682,-.1209,.124;1.6639,.3512,-.1706;-.5082,-1.9301,2.0218;.2014,-2.2371,1.3923;-.998,-2.7177,2.2782;1.3665,-2.6034,.2971;1.8274,-1.7356,.2371;.8666,-2.669,-.5401;.7075,2.9696,1.6982;1.3961,2.3787,2.0764;1.0554,3.8644,1.7597;-1.4677,1.8678,3.0633;-.7634,2.3719,2.6141;-1.8736,1.355,2.355;-2.5976,.6283,-3.6502;-1.697,.9808,-3.4953;-3.1844,1.2927,-3.2781;2.3629,1.0327,2.6725;3.0609,1.2479,3.2984;1.6588,.5629,3.1918;-2.5794,-1.3885,-1.7488;-1.7238,-1.8358,-1.8976;-2.6168,-.6905,-2.4349;-.0428,1.4525,-3.0999;.0091,1.5297,-2.1144;.2911,2.2825,-3.4546;1.5577,-.7627,-3.2735;2.1972,-.6291,-2.5674;-1.4422,-.7557,1.054;1.0269,.0619,-3.2825;-2.2032,-.541,-.2915; 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 3006 GEPOL Volume 1600.6592 GEPOL Surface-area 1233.4664 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05207823 1289.93598252 -2357.98806075 -4045.25987574 1687.27181499 -0.09652806 -2129.35493118 1061.30285296 2.00635938 70.000226573837 70.000226573837 140.000453147675 -70.157189798870 -6.266621092997 -76.423810891867 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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24.0493 24.2764 24.3161 24.8815 24.9516 25.0878 25.2302 25.4319 25.4976 25.6867 25.8953 26.1909 26.5033 26.6259 26.9008 26.9887 27.2645 27.5785 27.7409 27.9870 28.1417 28.2351 28.4588 28.8064 28.9825 29.1103 29.5456 29.8349 30.3396 30.6587 30.7693 31.0058 31.0682 31.1427 31.4813 31.7324 31.8683 32.2441 32.3517 32.6065 32.6486 32.9630 33.0684 33.2745 33.4952 33.7404 33.9656 34.2215 34.5662 35.0153 35.7335 36.0163 36.3199 37.6221 37.9113 38.5005 39.2902 39.5862 39.8772 40.9768 41.2270 46.7555 47.3971 47.5617 48.0333 48.0658 48.1687 48.1787 48.2619 48.3135 48.3463 48.3518 48.3678 48.4411 48.4767 48.5017 48.5364 48.6037 48.6354 48.6535 48.7092 48.7219 48.7524 48.7897 48.8327 48.8540 48.8843 48.9669 48.9959 49.0351 49.0953 49.1420 49.2052 49.3123 49.3518 49.4612 49.8734 50.0390 50.2649 50.8267 51.0905 51.6422 52.0273 52.8564 52.8981 53.0386 53.4322 53.7099 53.8031 53.9119 54.2139 54.4054 54.7366 55.3949 55.4121 55.8694 56.2328 67.6277 67.9963 68.7854 68.8357 69.2208 69.4831 69.6531 69.9626 70.0826 70.5825 70.9020 71.2764 71.7989 72.4515 73.5383 73.9445 74.1230 74.5486 74.7769 75.0182 75.2171 75.2739 75.3643 75.5676 76.0438 76.2665 76.4934 76.7697 686.7889 688.3345 689.5448 690.4711 692.0984 693.1136 693.5811 694.5172 695.5948 695.7317 696.2938 696.5545 696.8859 697.3429 -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 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 H H -0.953784 0.468855 0.454047 -0.937942 0.465544 -0.946194 0.457849 0.465777 0.446054 -0.895098 0.470368 -0.944800 0.451110 -0.903374 0.471191 0.467380 -0.953635 0.453411 0.453350 -0.895025 0.470692 0.472532 -0.916568 0.456863 0.448796 -0.913936 0.463341 0.457670 -0.901965 0.469229 0.469674 -0.953029 0.452413 0.447901 -0.897117 0.482339 0.472383 -0.910985 0.458034 0.456755 0.464988 0.454906 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 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 H H 8.9538 0.5311 0.5460 8.9379 0.5345 8.9462 0.5422 0.5342 0.5539 8.8951 0.5296 8.9448 0.5489 8.9034 0.5288 0.5326 8.9536 0.5466 0.5467 8.8950 0.5293 0.5275 8.9166 0.5431 0.5512 8.9139 0.5367 0.5423 8.9020 0.5308 0.5303 8.9530 0.5476 0.5521 8.8971 0.5177 0.5276 8.9110 0.5420 0.5432 0.5350 0.5451 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 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 -0.9538 0.4689 0.4540 -0.9379 0.4655 -0.9462 0.4578 0.4658 0.4461 -0.8951 0.4704 -0.9448 0.4511 -0.9034 0.4712 0.4674 -0.9536 0.4534 0.4533 -0.8950 0.4707 0.4725 -0.9166 0.4569 0.4488 -0.9139 0.4633 0.4577 -0.9020 0.4692 0.4697 -0.9530 0.4524 0.4479 -0.8971 0.4823 0.4724 -0.9110 0.4580 0.4568 0.4650 0.4549 1.6035 0.7644 0.8154 1.6502 0.8120 1.5995 0.8140 0.8048 0.8268 1.6942 0.8040 1.5987 0.8210 1.6836 0.8056 0.7661 1.5922 0.8222 0.8185 1.6918 0.8001 0.7628 1.6212 0.8136 0.8007 1.6257 0.8082 0.7747 1.6835 0.7651 0.8058 1.5861 0.8182 0.8271 1.6994 0.7882 0.7623 1.6371 0.7803 0.8146 0.8080 0.8231 1.6035 0.7644 0.8154 1.6502 0.8120 1.5995 0.8140 0.8048 0.8268 1.6942 0.8040 1.5987 0.8210 1.6836 0.8056 0.7661 1.5922 0.8222 0.8185 1.6918 0.8001 0.7628 1.6212 0.8136 0.8007 1.6257 0.8082 0.7747 1.6835 0.7651 0.8058 1.5861 0.8182 0.8271 1.6994 0.7882 0.7623 1.6371 0.7803 0.8146 0.8080 0.8231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1872 0.6725 0.6487 0.7635 0.6981 0.1167 0.6211 0.6748 0.1363 0.1591 0.6808 0.6860 0.1852 0.1333 0.1265 0.1420 0.6301 0.1328 0.1279 0.1706 0.6806 0.1616 0.6058 0.7640 0.1383 0.1961 0.6614 0.6848 0.6473 0.7599 0.1236 0.1470 0.6894 0.7551 0.6720 0.7761 0.1496 0.1348 0.7629 0.6181 0.6890 0.6783 0.1725 0.6229 0.7599 0.1422 0.7665 0.6658 0 4 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 25 26 25 27 25 33 26 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018695249 -1067.936448774188 1.39340 0.30304 1.69644 2.10283 0.40886 2.51169 -0.21475 -0.26380 -0.47855 3.06847 7.79943 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.8806,-.0695,.515;-.0451,-3.36,-2.6057;2.5914,.2002,1.0361;.1613,1.3342,-.4703;-.5993,.8181,-.0942;.3125,-.124,3.922;.0646,-.8462,3.3095;.3275,2.056,.1659;-.3463,.5731,3.73;-.0688,-2.5494,-2.0872;.5098,-1.9095,-2.5701;2.47,-.1199,.1236;1.6652,.3514,-.1714;-.5059,-1.9309,2.0224;.203,-2.2381,1.3925;-.9971,-2.7179,2.2777;1.3684,-2.6045,.2969;1.8292,-1.7363,.2364;.8672,-2.6689,-.5398;.7085,2.9694,1.6981;1.3964,2.3782,2.0773;1.0569,3.8641,1.7605;-1.4708,1.8683,3.0605;-.7645,2.3716,2.6133;-1.8745,1.3561,2.3505;-2.5994,.6293,-3.6503;-1.6985,.982,-3.4976;-3.185,1.2933,-3.2746;2.3628,1.0328,2.6753;3.0596,1.2482,3.3027;1.6581,.5611,3.1925;-2.5804,-1.387,-1.7481;-1.7257,-1.8352,-1.8986;-2.617,-.6889,-2.4343;-.0443,1.4523,-3.1003;.0086,1.5295,-2.1146;.2892,2.2828,-3.4544;1.5573,-.7645,-3.2741;2.1983,-.6297,-2.5689;-1.4394,-.7564,1.0549;1.0263,.0602,-3.2818;-2.2015,-.5416,-.2902; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.7631476316 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.8806,-.0695,.515;-.0451,-3.36,-2.6057;2.5914,.2002,1.0361;.1613,1.3342,-.4703;-.5993,.8181,-.0942;.3125,-.124,3.922;.0646,-.8462,3.3095;.3275,2.056,.1659;-.3463,.5731,3.73;-.0688,-2.5494,-2.0872;.5098,-1.9095,-2.5701;2.47,-.1199,.1236;1.6652,.3514,-.1714;-.5059,-1.9309,2.0224;.203,-2.2381,1.3925;-.9971,-2.7179,2.2777;1.3684,-2.6045,.2969;1.8292,-1.7363,.2364;.8672,-2.6689,-.5398;.7085,2.9694,1.6981;1.3964,2.3782,2.0773;1.0569,3.8641,1.7605;-1.4708,1.8683,3.0605;-.7645,2.3716,2.6133;-1.8745,1.3561,2.3505;-2.5994,.6293,-3.6503;-1.6985,.982,-3.4976;-3.185,1.2933,-3.2746;2.3628,1.0328,2.6753;3.0596,1.2482,3.3027;1.6581,.5611,3.1925;-2.5804,-1.387,-1.7481;-1.7257,-1.8352,-1.8986;-2.617,-.6889,-2.4343;-.0443,1.4523,-3.1003;.0086,1.5295,-2.1146;.2892,2.2828,-3.4544;1.5573,-.7645,-3.2741;2.1983,-.6297,-2.5689;-1.4394,-.7564,1.0549;1.0263,.0602,-3.2818;-2.2015,-.5416,-.2902; 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 3004 GEPOL Volume 1600.8688 GEPOL Surface-area 1233.7144 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05203039 1289.76314763 -2357.81517803 -4044.90518863 1687.09001060 -0.09658668 -2129.34451877 1061.29248837 2.00636916 70.000224009866 70.000224009866 140.000448019733 -70.155960349596 -6.266467620025 -76.422427969621 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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24.0478 24.2771 24.3168 24.8816 24.9503 25.0890 25.2308 25.4362 25.4973 25.6838 25.8977 26.1935 26.5018 26.6271 26.9033 26.9885 27.2685 27.5826 27.7415 27.9929 28.1438 28.2413 28.4621 28.8079 28.9860 29.1140 29.5484 29.8259 30.3340 30.6524 30.7649 30.9969 31.0619 31.1397 31.4798 31.7290 31.8649 32.2395 32.3515 32.6057 32.6411 32.9622 33.0700 33.2723 33.4939 33.7372 33.9633 34.2209 34.5694 35.0095 35.7310 36.0032 36.3142 37.6246 37.8989 38.5006 39.2895 39.5841 39.8714 40.9920 41.2237 46.7503 47.3949 47.5609 48.0302 48.0657 48.1695 48.1788 48.2635 48.3138 48.3464 48.3522 48.3689 48.4433 48.4759 48.5010 48.5349 48.6040 48.6342 48.6551 48.7095 48.7234 48.7519 48.7921 48.8344 48.8559 48.8851 48.9698 48.9948 49.0356 49.0962 49.1406 49.2048 49.3163 49.3531 49.4610 49.8778 50.0348 50.2672 50.8252 51.0917 51.6412 52.0267 52.8543 52.8999 53.0379 53.4323 53.7098 53.8037 53.9159 54.2180 54.4052 54.7372 55.3976 55.4143 55.8718 56.2339 67.6224 67.9800 68.7693 68.8247 69.2149 69.4798 69.6456 69.9560 70.0764 70.5768 70.8929 71.2548 71.7855 72.4507 73.5363 73.9281 74.1048 74.5268 74.7758 75.0162 75.1987 75.2530 75.3461 75.5504 76.0101 76.2607 76.4833 76.7441 686.7866 688.3296 689.5398 690.4677 692.0936 693.1183 693.5720 694.5157 695.5892 695.7278 696.2921 696.5532 696.8757 697.3378 -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 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 H H -0.953759 0.468758 0.453896 -0.937810 0.465555 -0.946103 0.457901 0.465819 0.445963 -0.895104 0.470332 -0.944713 0.451137 -0.903336 0.471168 0.467404 -0.953424 0.453287 0.453271 -0.895050 0.470617 0.472492 -0.916539 0.456778 0.448780 -0.913850 0.463313 0.457665 -0.901993 0.469204 0.469636 -0.952897 0.452336 0.447851 -0.897086 0.482265 0.472309 -0.910764 0.458120 0.456725 0.464931 0.454916 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 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 H H 8.9538 0.5312 0.5461 8.9378 0.5344 8.9461 0.5421 0.5342 0.5540 8.8951 0.5297 8.9447 0.5489 8.9033 0.5288 0.5326 8.9534 0.5467 0.5467 8.8951 0.5294 0.5275 8.9165 0.5432 0.5512 8.9139 0.5367 0.5423 8.9020 0.5308 0.5304 8.9529 0.5477 0.5521 8.8971 0.5177 0.5277 8.9108 0.5419 0.5433 0.5351 0.5451 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 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 -0.9538 0.4688 0.4539 -0.9378 0.4656 -0.9461 0.4579 0.4658 0.4460 -0.8951 0.4703 -0.9447 0.4511 -0.9033 0.4712 0.4674 -0.9534 0.4533 0.4533 -0.8951 0.4706 0.4725 -0.9165 0.4568 0.4488 -0.9139 0.4633 0.4577 -0.9020 0.4692 0.4696 -0.9529 0.4523 0.4479 -0.8971 0.4823 0.4723 -0.9108 0.4581 0.4567 0.4649 0.4549 1.6036 0.7645 0.8155 1.6505 0.8119 1.5996 0.8138 0.8047 0.8269 1.6941 0.8040 1.5987 0.8209 1.6836 0.8057 0.7661 1.5924 0.8223 0.8185 1.6917 0.8002 0.7629 1.6212 0.8136 0.8008 1.6259 0.8082 0.7747 1.6834 0.7652 0.8058 1.5863 0.8182 0.8271 1.6994 0.7882 0.7623 1.6375 0.7802 0.8146 0.8080 0.8231 1.6036 0.7645 0.8155 1.6505 0.8119 1.5996 0.8138 0.8047 0.8269 1.6941 0.8040 1.5987 0.8209 1.6836 0.8057 0.7661 1.5924 0.8223 0.8185 1.6917 0.8002 0.7629 1.6212 0.8136 0.8008 1.6259 0.8082 0.7747 1.6834 0.7652 0.8058 1.5863 0.8182 0.8271 1.6994 0.7882 0.7623 1.6375 0.7802 0.8146 0.8080 0.8231 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1871 0.6724 0.6486 0.7636 0.6984 0.1165 0.6212 0.6748 0.1363 0.1590 0.6809 0.6861 0.1852 0.1331 0.1264 0.1421 0.6300 0.1328 0.1279 0.1707 0.6806 0.1614 0.6060 0.7639 0.1384 0.1960 0.6617 0.6849 0.6473 0.7600 0.1235 0.1471 0.6896 0.7549 0.6721 0.7762 0.1497 0.1348 0.7629 0.6181 0.6892 0.6782 0.1725 0.6230 0.7600 0.1420 0.7666 0.6660 0 4 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 25 26 25 27 25 33 26 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018692097 -1067.936420386617 1.39520 0.30258 1.69778 2.10100 0.40706 2.50806 -0.21938 -0.26416 -0.48355 3.06702 7.79575 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.8749,-.0713,.5178;-.0476,-3.3602,-2.6044;2.5934,.2007,1.0359;.1662,1.3345,-.4715;-.5924,.8165,-.0943;.3059,-.1211,3.9237;.0601,-.8436,3.3109;.3324,2.0571,.164;-.3524,.5755,3.7278;-.0717,-2.5488,-2.0866;.5093,-1.9106,-2.5708;2.474,-.1185,.123;1.6699,.3544,-.1728;-.5003,-1.9335,2.0223;.21,-2.2404,1.3944;-.993,-2.7202,2.2758;1.3738,-2.6077,.2953;1.8341,-1.7388,.2345;.8706,-2.6691,-.5406;.7123,2.9681,1.6986;1.3982,2.3759,2.0797;1.062,3.8625,1.7628;-1.4773,1.8679,3.0516;-.7703,2.372,2.6062;-1.8783,1.3575,2.3384;-2.6043,.6321,-3.6498;-1.7035,.9856,-3.4977;-3.1887,1.2951,-3.2689;2.362,1.0302,2.683;3.0573,1.249,3.3113;1.6536,.5646,3.2011;-2.5838,-1.3828,-1.7461;-1.7301,-1.8319,-1.8995;-2.6188,-.6847,-2.4326;-.0485,1.4515,-3.1013;.0068,1.5293,-2.1152;.2839,2.283,-3.4542;1.5556,-.7689,-3.276;2.1988,-.6315,-2.5721;-1.4327,-.761,1.0541;1.0248,.0558,-3.2823;-2.1984,-.5406,-.2883; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.4208776958 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 2.989e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.8749,-.0713,.5178;-.0476,-3.3602,-2.6044;2.5934,.2007,1.0359;.1662,1.3345,-.4715;-.5924,.8165,-.0943;.3059,-.1211,3.9237;.0601,-.8436,3.3109;.3324,2.0571,.164;-.3524,.5755,3.7278;-.0717,-2.5488,-2.0866;.5093,-1.9106,-2.5708;2.474,-.1185,.123;1.6699,.3544,-.1728;-.5003,-1.9335,2.0223;.21,-2.2404,1.3944;-.993,-2.7202,2.2758;1.3738,-2.6077,.2953;1.8341,-1.7388,.2345;.8706,-2.6691,-.5406;.7123,2.9681,1.6986;1.3982,2.3759,2.0797;1.062,3.8625,1.7628;-1.4773,1.8679,3.0516;-.7703,2.372,2.6062;-1.8783,1.3575,2.3384;-2.6043,.6321,-3.6498;-1.7035,.9856,-3.4977;-3.1887,1.2951,-3.2689;2.362,1.0302,2.683;3.0573,1.249,3.3113;1.6536,.5646,3.2011;-2.5838,-1.3828,-1.7461;-1.7301,-1.8319,-1.8995;-2.6188,-.6847,-2.4326;-.0485,1.4515,-3.1013;.0068,1.5293,-2.1152;.2839,2.283,-3.4542;1.5556,-.7689,-3.276;2.1988,-.6315,-2.5721;-1.4327,-.761,1.0541;1.0248,.0558,-3.2823;-2.1984,-.5406,-.2883; 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 3002 GEPOL Volume 1601.3691 GEPOL Surface-area 1234.1066 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05199132 1289.42087770 -2357.47286901 -4044.22061688 1686.74774787 -0.09663146 -2129.33222495 1061.28023363 2.00638074 70.000221295420 70.000221295420 140.000442590839 -70.154106037872 -6.266189447532 -76.420295485404 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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70.0637 70.5780 70.8813 71.2092 71.7571 72.4509 73.5260 73.9025 74.0640 74.4795 74.7425 74.9907 75.1842 75.2427 75.3124 75.5392 75.9657 76.2358 76.4589 76.7074 686.7811 688.3174 689.5325 690.4585 692.0827 693.1154 693.5485 694.5151 695.5676 695.7200 696.2878 696.5469 696.8526 697.3251 -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 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 H H -0.953736 0.468531 0.453592 -0.937541 0.465578 -0.945900 0.457945 0.465945 0.446019 -0.895281 0.470324 -0.944495 0.451223 -0.903169 0.471166 0.467494 -0.952995 0.453122 0.453043 -0.895123 0.470368 0.472392 -0.916555 0.456611 0.448711 -0.913751 0.463274 0.457617 -0.902255 0.469044 0.469579 -0.952598 0.452164 0.447769 -0.897038 0.482156 0.472148 -0.910197 0.458330 0.456729 0.464812 0.454949 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 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 H H 8.9537 0.5315 0.5464 8.9375 0.5344 8.9459 0.5421 0.5341 0.5540 8.8953 0.5297 8.9445 0.5488 8.9032 0.5288 0.5325 8.9530 0.5469 0.5470 8.8951 0.5296 0.5276 8.9166 0.5434 0.5513 8.9138 0.5367 0.5424 8.9023 0.5310 0.5304 8.9526 0.5478 0.5522 8.8970 0.5178 0.5279 8.9102 0.5417 0.5433 0.5352 0.5451 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 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 -0.9537 0.4685 0.4536 -0.9375 0.4656 -0.9459 0.4579 0.4659 0.4460 -0.8953 0.4703 -0.9445 0.4512 -0.9032 0.4712 0.4675 -0.9530 0.4531 0.4530 -0.8951 0.4704 0.4724 -0.9166 0.4566 0.4487 -0.9138 0.4633 0.4576 -0.9023 0.4690 0.4696 -0.9526 0.4522 0.4478 -0.8970 0.4822 0.4721 -0.9102 0.4583 0.4567 0.4648 0.4549 1.6041 0.7646 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0.1420 0.6297 0.1327 0.1276 0.1709 0.6804 0.1609 0.6064 0.7639 0.1386 0.1956 0.6623 0.6852 0.6475 0.7601 0.1229 0.1472 0.6903 0.7543 0.6720 0.7762 0.1499 0.1350 0.7630 0.6181 0.6896 0.6782 0.1726 0.6232 0.7602 0.1414 0.7665 0.6666 0 4 0 39 0 41 1 9 2 11 2 28 3 4 3 7 3 12 3 35 5 6 5 8 5 30 6 13 7 19 8 22 9 10 9 18 9 32 10 37 11 12 11 17 13 14 13 15 13 39 14 16 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 25 26 25 27 25 33 26 34 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 40 37 38 37 40 -0.018682645 -1067.936434501027 1.39952 0.30085 1.70037 2.11308 0.40153 2.51461 -0.22036 -0.26553 -0.48589 3.07418 7.81395 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.8749,-.0713,.5178;-.0476,-3.3602,-2.6044;2.5934,.2007,1.0359;.1662,1.3345,-.4715;-.5924,.8165,-.0943;.3059,-.1211,3.9237;.0601,-.8436,3.3109;.3324,2.0571,.164;-.3524,.5755,3.7278;-.0717,-2.5488,-2.0866;.5093,-1.9106,-2.5708;2.474,-.1185,.123;1.6699,.3544,-.1728;-.5003,-1.9335,2.0223;.21,-2.2404,1.3944;-.993,-2.7202,2.2758;1.3738,-2.6077,.2953;1.8341,-1.7388,.2345;.8706,-2.6691,-.5406;.7123,2.9681,1.6986;1.3982,2.3759,2.0797;1.062,3.8625,1.7628;-1.4773,1.8679,3.0516;-.7703,2.372,2.6062;-1.8783,1.3575,2.3384;-2.6043,.6321,-3.6498;-1.7035,.9856,-3.4977;-3.1887,1.2951,-3.2689;2.362,1.0302,2.683;3.0573,1.249,3.3113;1.6536,.5646,3.2011;-2.5838,-1.3828,-1.7461;-1.7301,-1.8319,-1.8995;-2.6188,-.6847,-2.4326;-.0485,1.4515,-3.1013;.0068,1.5293,-2.1152;.2839,2.283,-3.4542;1.5556,-.7689,-3.276;2.1988,-.6315,-2.5721;-1.4327,-.761,1.0541;1.0248,.0558,-3.2823;-2.1984,-.5406,-.2883; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1289.4208776958 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 2.989e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-1.8749,-.0713,.5178;-.0476,-3.3602,-2.6044;2.5934,.2007,1.0359;.1662,1.3345,-.4715;-.5924,.8165,-.0943;.3059,-.1211,3.9237;.0601,-.8436,3.3109;.3324,2.0571,.164;-.3524,.5755,3.7278;-.0717,-2.5488,-2.0866;.5093,-1.9106,-2.5708;2.474,-.1185,.123;1.6699,.3544,-.1728;-.5003,-1.9335,2.0223;.21,-2.2404,1.3944;-.993,-2.7202,2.2758;1.3738,-2.6077,.2953;1.8341,-1.7388,.2345;.8706,-2.6691,-.5406;.7123,2.9681,1.6986;1.3982,2.3759,2.0797;1.062,3.8625,1.7628;-1.4773,1.8679,3.0516;-.7703,2.372,2.6062;-1.8783,1.3575,2.3384;-2.6043,.6321,-3.6498;-1.7035,.9856,-3.4977;-3.1887,1.2951,-3.2689;2.362,1.0302,2.683;3.0573,1.249,3.3113;1.6536,.5646,3.2011;-2.5838,-1.3828,-1.7461;-1.7301,-1.8319,-1.8995;-2.6188,-.6847,-2.4326;-.0485,1.4515,-3.1013;.0068,1.5293,-2.1152;.2839,2.283,-3.4542;1.5556,-.7689,-3.276;2.1988,-.6315,-2.5721;-1.4327,-.761,1.0541;1.0248,.0558,-3.2823;-2.1984,-.5406,-.2883; 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 3002 GEPOL Volume 1601.3691 GEPOL Surface-area 1234.1066 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05202919 1289.42087770 -2357.47290689 -4044.22273831 1686.74983142 -0.09662933 -2129.33481219 1061.28278299 2.00637836 70.000221297812 70.000221297812 140.000442595624 -70.154174080171 -6.266191332046 -76.420365412216 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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