Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 45 46 47 48 B F F F 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 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.3659,-.1672,-2.0613;-.1995,1.0892,-2.6915;-.3988,.026,-.6795;-1.6085,-.6843,-2.5035;.7243,-1.0719,-2.3622;-.8021,1.1933,2.9077;-2.7929,-1.5079,-1.1167;3.393,-.2359,-1.8308;2.483,-.5586,-1.9665;-1.3442,-3.1166,.8441;-.5021,-3.1205,.2219;3.2775,.629,-1.423;-2.0762,-2.5346,.4109;-1.4857,.4627,2.956;-1.9479,.5944,3.7912;-3.1618,-1.7317,-.251;-3.2196,-.8619,.2119;4.5825,-1.6817,.1775;4.1955,-1.1781,-.5719;4.7317,-2.5657,-.1753;2.1305,-1.6217,1.3485;1.981,-.6718,1.1788;3.0621,-1.752,1.0624;.781,-3.0716,-.4682;.7156,-2.4678,-1.2369;1.3203,-2.5551,.1839;2.1579,1.1482,1.1082;3.0869,1.2998,1.3132;1.972,1.7076,.3152;.3154,2.3526,2.7876;-.0363,2.9898,2.1358;1.0382,1.9108,2.2974;-.3908,-2.0038,2.915;-.7574,-1.0887,2.9568;.531,-1.8955,2.6356;-3.2069,.6974,.927;-4.0647,.9008,1.3155;-2.5788,.6374,1.6897;1.5527,2.8507,-.9025;1.0691,2.3512,-1.5704;.8556,3.3199,-.3964;-.4525,3.9273,.6355;-1.2391,3.5527,.1644;-.5749,4.8818,.6466;-2.4579,2.7942,-.7002;-2.722,2.0309,-.1444;.7479,-1.3332,-3.2891;-1.9704,2.4094,-1.4356;-1.0254,-2.6588,1.7105; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2139.2641072760 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 1.971e-02 Time for diagonalization 0.027 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 0.050 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.3659,-.1672,-2.0613;-.1995,1.0892,-2.6915;-.3988,.026,-.6795;-1.6085,-.6843,-2.5035;.7243,-1.0719,-2.3622;-.8021,1.1933,2.9077;-2.7929,-1.5079,-1.1167;3.393,-.2359,-1.8308;2.483,-.5586,-1.9665;-1.3442,-3.1166,.8441;-.5021,-3.1205,.2219;3.2775,.629,-1.423;-2.0762,-2.5346,.4109;-1.4857,.4627,2.956;-1.9479,.5944,3.7912;-3.1618,-1.7317,-.251;-3.2196,-.8619,.2119;4.5825,-1.6817,.1775;4.1955,-1.1781,-.5719;4.7317,-2.5657,-.1753;2.1305,-1.6217,1.3485;1.981,-.6718,1.1788;3.0621,-1.752,1.0624;.781,-3.0716,-.4682;.7156,-2.4678,-1.2369;1.3203,-2.5551,.1839;2.1579,1.1482,1.1082;3.0869,1.2998,1.3132;1.972,1.7076,.3152;.3154,2.3526,2.7876;-.0363,2.9898,2.1358;1.0382,1.9108,2.2974;-.3908,-2.0038,2.915;-.7574,-1.0887,2.9568;.531,-1.8955,2.6356;-3.2069,.6974,.927;-4.0647,.9008,1.3155;-2.5788,.6374,1.6897;1.5527,2.8507,-.9025;1.0691,2.3512,-1.5704;.8556,3.3199,-.3964;-.4525,3.9273,.6355;-1.2391,3.5527,.1644;-.5749,4.8818,.6466;-2.4579,2.7942,-.7002;-2.722,2.0309,-.1444;.7479,-1.3332,-3.2891;-1.9704,2.4094,-1.4356;-1.0254,-2.6588,1.7105; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3445 GEPOL Volume 2052.2994 GEPOL Surface-area 1504.5253 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.8s -1468.36159250 2139.26410728 -3607.62569977 -6298.89724717 2691.27154739 -0.10403052 -2927.47411301 1459.11252051 2.00633883 90.999916814624 90.999916814624 181.999833629248 -94.322825623341 -8.223142426574 -102.545968049915 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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48.5295 48.5696 48.6563 48.6885 48.7293 48.7745 48.8092 48.8430 48.9123 49.0733 49.1177 49.2551 49.3113 49.3357 49.5577 49.5996 49.7872 49.9321 50.0877 50.4448 50.6533 50.8020 51.1176 51.5185 51.5891 51.9597 52.4040 52.6011 52.9321 53.3319 53.4181 53.6806 53.8024 54.0528 54.2967 54.4925 54.5758 54.6996 55.2814 56.4072 56.7228 57.4115 64.0633 66.3119 66.8891 67.5310 67.8315 68.1118 68.5452 68.6975 68.9674 68.9981 69.3492 69.4508 69.7036 69.8922 70.0626 70.3419 71.1871 71.9425 73.0551 73.9546 74.3082 74.3839 74.6502 74.6784 74.7318 75.0611 75.1063 75.2183 75.3966 75.6779 75.8247 76.0021 76.8606 78.2912 79.1023 84.9433 87.8180 89.0653 89.4518 270.9985 687.7791 688.8107 689.2569 690.1468 692.2848 693.0010 693.9448 695.0274 695.3106 695.5373 696.2682 696.4453 696.7822 697.1621 698.9497 890.7071 891.1047 899.8824 -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 45 46 47 48 B F F F 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 0.691673 -0.421114 -0.414985 -0.416850 -0.758406 0.482116 0.471743 -0.910770 0.471528 -0.916208 0.502526 0.456873 0.504167 -0.900338 0.473878 -0.922804 0.475837 -0.914839 0.458987 0.458518 -0.937308 0.461588 0.460433 -0.946536 0.482529 0.465474 -0.897691 0.468602 0.476746 -0.940789 0.459115 0.458403 -0.923529 0.476405 0.464613 -0.893549 0.473943 0.484313 -0.928277 0.460013 0.461203 -0.899872 0.473932 0.470027 -0.916624 0.468829 0.478234 0.469780 0.498460 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 B F F F 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 4.3083 9.4211 9.4150 9.4169 8.7584 0.5179 0.5283 8.9108 0.5285 8.9162 0.4975 0.5431 0.4958 8.9003 0.5261 8.9228 0.5242 8.9148 0.5410 0.5415 8.9373 0.5384 0.5396 8.9465 0.5175 0.5345 8.8977 0.5314 0.5233 8.9408 0.5409 0.5416 8.9235 0.5236 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0.6656 0.7755 0.1552 0.6836 0.6571 0.1679 0.1171 0.6602 0.6381 0.7622 0.6260 0.1323 0.1634 0.6867 0.6803 0.1243 0.6458 0.7177 0.2361 0.7579 0.6236 0.1335 0.7312 0.6689 0.1417 0.6228 0.7620 0.1737 0.6672 0.7479 0 1 0 2 0 3 0 4 4 8 4 24 4 46 5 13 5 29 6 15 7 8 7 11 7 18 9 10 9 12 9 48 10 23 12 15 13 14 13 33 13 37 15 16 16 35 17 18 17 19 17 22 20 21 20 22 20 25 21 26 23 24 23 25 26 27 26 28 26 31 28 38 29 30 29 31 30 41 32 33 32 34 32 48 35 36 35 37 35 45 38 39 38 40 40 41 41 42 41 43 42 44 44 45 44 47 -0.023757664 -1468.212359130606 6.16232 -7.02733 -0.86500 2.77015 -0.77520 1.99495 20.44425 -18.89217 1.55208 2.67152 6.79046 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 45 46 47 48 B F F F 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 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.3658,-.1668,-2.0615;-.1994,1.0898,-2.6916;-.3984,.0261,-.6797;-1.6085,-.6837,-2.5037;.7244,-1.0716,-2.363;-.802,1.193,2.9083;-2.7915,-1.5084,-1.1166;3.3936,-.237,-1.8302;2.4831,-.5572,-1.9673;-1.3434,-3.1176,.8438;-.5026,-3.1124,.2201;3.279,.626,-1.4203;-2.0798,-2.5378,.415;-1.4855,.4624,2.9563;-1.948,.5943,3.7912;-3.1613,-1.7322,-.2513;-3.2193,-.8623,.2116;4.5851,-1.6875,.176;4.1984,-1.1804,-.5713;4.7254,-2.5711,-.1779;2.1311,-1.6203,1.3491;1.9844,-.6704,1.1776;3.0622,-1.7536,1.0614;.7816,-3.0713,-.4679;.7179,-2.4679,-1.2367;1.3197,-2.5548,.1852;2.1581,1.1507,1.109;3.0855,1.3082,1.3154;1.9701,1.7092,.3158;.3147,2.3534,2.7877;-.0376,2.9892,2.1349;1.0381,1.9118,2.2982;-.39,-2.0043,2.9144;-.7578,-1.0898,2.9574;.5313,-1.8944,2.6341;-3.2068,.6972,.927;-4.0646,.8999,1.3157;-2.5786,.6375,1.6895;1.5524,2.8511,-.9029;1.0696,2.3517,-1.5715;.8546,3.3193,-.3968;-.453,3.9276,.6354;-1.2397,3.5525,.1648;-.5759,4.882,.6464;-2.4584,2.7943,-.7004;-2.7217,2.0307,-.1448;.7475,-1.3327,-3.29;-1.9701,2.4104,-1.4357;-1.0253,-2.6616,1.7114; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2139.0509216155 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 1.972e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.063 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.3658,-.1668,-2.0615;-.1994,1.0898,-2.6916;-.3984,.0261,-.6797;-1.6085,-.6837,-2.5037;.7244,-1.0716,-2.363;-.802,1.193,2.9083;-2.7915,-1.5084,-1.1166;3.3936,-.237,-1.8302;2.4831,-.5572,-1.9673;-1.3434,-3.1176,.8438;-.5026,-3.1124,.2201;3.279,.626,-1.4203;-2.0798,-2.5378,.415;-1.4855,.4624,2.9563;-1.948,.5943,3.7912;-3.1613,-1.7322,-.2513;-3.2193,-.8623,.2116;4.5851,-1.6875,.176;4.1984,-1.1804,-.5713;4.7254,-2.5711,-.1779;2.1311,-1.6203,1.3491;1.9844,-.6704,1.1776;3.0622,-1.7536,1.0614;.7816,-3.0713,-.4679;.7179,-2.4679,-1.2367;1.3197,-2.5548,.1852;2.1581,1.1507,1.109;3.0855,1.3082,1.3154;1.9701,1.7092,.3158;.3147,2.3534,2.7877;-.0376,2.9892,2.1349;1.0381,1.9118,2.2982;-.39,-2.0043,2.9144;-.7578,-1.0898,2.9574;.5313,-1.8944,2.6341;-3.2068,.6972,.927;-4.0646,.8999,1.3157;-2.5786,.6375,1.6895;1.5524,2.8511,-.9029;1.0696,2.3517,-1.5715;.8546,3.3193,-.3968;-.453,3.9276,.6354;-1.2397,3.5525,.1648;-.5759,4.882,.6464;-2.4584,2.7943,-.7004;-2.7217,2.0307,-.1448;.7475,-1.3327,-3.29;-1.9701,2.4104,-1.4357;-1.0253,-2.6616,1.7114; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3445 GEPOL Volume 2052.5034 GEPOL Surface-area 1504.7463 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.36156350 2139.05092162 -3607.41248511 -6298.45296895 2691.04048384 -0.10410371 -2927.47835436 1459.11679086 2.00633587 90.999917051356 90.999917051356 181.999834102712 -94.323307225598 -8.223111715365 -102.546418940964 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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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 0.691687 -0.421162 -0.414868 -0.416866 -0.758432 0.482082 0.471749 -0.910856 0.471501 -0.916118 0.502470 0.456795 0.504169 -0.900321 0.473861 -0.922859 0.475825 -0.914697 0.458915 0.458482 -0.937114 0.461587 0.460344 -0.946300 0.482435 0.465496 -0.897647 0.468607 0.476707 -0.940866 0.459093 0.458378 -0.923578 0.476364 0.464649 -0.893530 0.473937 0.484274 -0.928271 0.460032 0.461218 -0.899864 0.473936 0.470047 -0.916592 0.468842 0.478198 0.469767 0.498497 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 B F F F 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 4.3083 9.4212 9.4149 9.4169 8.7584 0.5179 0.5283 8.9109 0.5285 8.9161 0.4975 0.5432 0.4958 8.9003 0.5261 8.9229 0.5242 8.9147 0.5411 0.5415 8.9371 0.5384 0.5397 8.9463 0.5176 0.5345 8.8976 0.5314 0.5233 8.9409 0.5409 0.5416 8.9236 0.5236 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0.1494 0.1590 0.6458 0.1509 0.6660 0.7756 0.1550 0.6837 0.6573 0.1678 0.1171 0.6605 0.6382 0.7622 0.6259 0.1324 0.1635 0.6867 0.6803 0.1244 0.6460 0.7176 0.2360 0.7579 0.6237 0.1334 0.7312 0.6688 0.1417 0.6228 0.7620 0.1737 0.6672 0.7479 0 1 0 2 0 3 0 4 4 8 4 24 4 46 5 13 5 29 6 15 7 8 7 11 7 18 9 10 9 12 9 48 10 23 12 15 13 14 13 33 13 37 15 16 16 35 17 18 17 19 17 22 20 21 20 22 20 25 21 26 23 24 23 25 26 27 26 28 26 31 28 38 29 30 29 31 30 41 32 33 32 34 32 48 35 36 35 37 35 45 38 39 38 40 40 41 41 42 41 43 42 44 44 45 44 47 -0.023753194 -1468.212370938042 6.14959 -7.02886 -0.87926 2.77239 -0.77215 2.00024 20.44895 -18.89256 1.55639 2.68261 6.81865 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 45 46 47 48 B F F F 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 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.3658,-.1668,-2.0615;-.1994,1.0898,-2.6916;-.3984,.0261,-.6797;-1.6085,-.6837,-2.5037;.7244,-1.0716,-2.363;-.802,1.193,2.9083;-2.7915,-1.5084,-1.1166;3.3936,-.237,-1.8302;2.4831,-.5572,-1.9673;-1.3434,-3.1176,.8438;-.5026,-3.1124,.2201;3.279,.626,-1.4203;-2.0798,-2.5378,.415;-1.4855,.4624,2.9563;-1.948,.5943,3.7912;-3.1613,-1.7322,-.2513;-3.2193,-.8623,.2116;4.5851,-1.6875,.176;4.1984,-1.1804,-.5713;4.7254,-2.5711,-.1779;2.1311,-1.6203,1.3491;1.9844,-.6704,1.1776;3.0622,-1.7536,1.0614;.7816,-3.0713,-.4679;.7179,-2.4679,-1.2367;1.3197,-2.5548,.1852;2.1581,1.1507,1.109;3.0855,1.3082,1.3154;1.9701,1.7092,.3158;.3147,2.3534,2.7877;-.0376,2.9892,2.1349;1.0381,1.9118,2.2982;-.39,-2.0043,2.9144;-.7578,-1.0898,2.9574;.5313,-1.8944,2.6341;-3.2068,.6972,.927;-4.0646,.8999,1.3157;-2.5786,.6375,1.6895;1.5524,2.8511,-.9029;1.0696,2.3517,-1.5715;.8546,3.3193,-.3968;-.453,3.9276,.6354;-1.2397,3.5525,.1648;-.5759,4.882,.6464;-2.4584,2.7943,-.7004;-2.7217,2.0307,-.1448;.7475,-1.3327,-3.29;-1.9701,2.4104,-1.4357;-1.0253,-2.6616,1.7114; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2139.0509216155 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 1.972e-02 Time for diagonalization 0.027 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 0.051 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.3658,-.1668,-2.0615;-.1994,1.0898,-2.6916;-.3984,.0261,-.6797;-1.6085,-.6837,-2.5037;.7244,-1.0716,-2.363;-.802,1.193,2.9083;-2.7915,-1.5084,-1.1166;3.3936,-.237,-1.8302;2.4831,-.5572,-1.9673;-1.3434,-3.1176,.8438;-.5026,-3.1124,.2201;3.279,.626,-1.4203;-2.0798,-2.5378,.415;-1.4855,.4624,2.9563;-1.948,.5943,3.7912;-3.1613,-1.7322,-.2513;-3.2193,-.8623,.2116;4.5851,-1.6875,.176;4.1984,-1.1804,-.5713;4.7254,-2.5711,-.1779;2.1311,-1.6203,1.3491;1.9844,-.6704,1.1776;3.0622,-1.7536,1.0614;.7816,-3.0713,-.4679;.7179,-2.4679,-1.2367;1.3197,-2.5548,.1852;2.1581,1.1507,1.109;3.0855,1.3082,1.3154;1.9701,1.7092,.3158;.3147,2.3534,2.7877;-.0376,2.9892,2.1349;1.0381,1.9118,2.2982;-.39,-2.0043,2.9144;-.7578,-1.0898,2.9574;.5313,-1.8944,2.6341;-3.2068,.6972,.927;-4.0646,.8999,1.3157;-2.5786,.6375,1.6895;1.5524,2.8511,-.9029;1.0696,2.3517,-1.5715;.8546,3.3193,-.3968;-.453,3.9276,.6354;-1.2397,3.5525,.1648;-.5759,4.882,.6464;-2.4584,2.7943,-.7004;-2.7217,2.0307,-.1448;.7475,-1.3327,-3.29;-1.9701,2.4104,-1.4357;-1.0253,-2.6616,1.7114; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3445 GEPOL Volume 2052.5034 GEPOL Surface-area 1504.7463 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.36154918 2139.05092162 -3607.41247079 -6298.45229976 2691.03982897 -0.10410358 -2927.47742846 1459.11587928 2.00633649 90.999917053838 90.999917053838 181.999834107677 -94.323280908105 -8.223111009537 -102.546391917643 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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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 0.691685 -0.421163 -0.414863 -0.416865 -0.758442 0.482078 0.471743 -0.910798 0.471468 -0.916132 0.502458 0.456774 0.504180 -0.900318 0.473857 -0.922849 0.475817 -0.914652 0.458881 0.458479 -0.937117 0.461581 0.460331 -0.946294 0.482441 0.465505 -0.897627 0.468602 0.476703 -0.940872 0.459088 0.458381 -0.923571 0.476361 0.464645 -0.893527 0.473936 0.484270 -0.928276 0.460038 0.461216 -0.899860 0.473935 0.470047 -0.916593 0.468841 0.478199 0.469769 0.498509 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 B F F F 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 4.3083 9.4212 9.4149 9.4169 8.7584 0.5179 0.5283 8.9108 0.5285 8.9161 0.4975 0.5432 0.4958 8.9003 0.5261 8.9228 0.5242 8.9147 0.5411 0.5415 8.9371 0.5384 0.5397 8.9463 0.5176 0.5345 8.8976 0.5314 0.5233 8.9409 0.5409 0.5416 8.9236 0.5236 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