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:3.6223,.7136,-1.4864;1.2383,2.8713,.031;-2.1334,.3804,-1.5759;3.5121,-1.4514,.3096;3.711,-.7308,-.317;-1.4398,2.7743,1.7783;-.8199,2.9694,1.042;2.996,-1.0091,1.0111;-1.0548,2.0063,2.2215;.3216,3.1003,-.2815;.4075,3.8781,-.8411;-3.093,.1841,-1.6259;-3.4557,.6902,-.8805;-3.6628,1.6447,.7738;-4.425,2.1422,1.0847;-2.8683,2.1228,1.1084;2.0065,.0879,2.1001;2.0993,.0055,3.0545;1.078,-.1692,1.8899;-3.0899,-.7882,1.9785;-3.3746,.0712,1.6122;-3.1871,-1.408,1.2361;1.5403,-.369,-2.7748;.8099,.0143,-2.2406;1.6382,-1.2676,-2.4089;1.7885,-2.7525,-1.3012;2.4259,-2.3338,-.6694;2.2505,-3.5136,-1.6659;2.6969,2.3209,.5727;3.0644,1.8419,-.1965;2.4576,1.6102,1.1982;-2.9825,-2.3043,-.5095;-3.7257,-2.8181,-.8405;-3.0375,-1.4348,-.9711;-.3966,-.6792,1.2498;-1.2939,-.6005,1.6338;-.3308,-1.6256,.9789;-.3966,-3.222,.3238;.3196,-3.1249,-.3326;-1.2275,-3.0512,-.1479;-.4336,.6313,-1.1645;-.4105,.1507,-.3073;2.8728,.3635,-2.0319;-.2067,1.5584,-.9408;4.337,.9062,-2.1008; 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 1459.4988095154 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 3.066e-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 0.030 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:3.6223,.7136,-1.4864;1.2383,2.8713,.031;-2.1334,.3804,-1.5759;3.5121,-1.4514,.3096;3.711,-.7308,-.317;-1.4398,2.7743,1.7783;-.8199,2.9694,1.042;2.996,-1.0091,1.0111;-1.0548,2.0063,2.2215;.3216,3.1003,-.2815;.4075,3.8781,-.8411;-3.093,.1841,-1.6259;-3.4557,.6902,-.8805;-3.6628,1.6447,.7738;-4.425,2.1422,1.0847;-2.8683,2.1228,1.1084;2.0065,.0879,2.1001;2.0993,.0055,3.0545;1.078,-.1692,1.8899;-3.0899,-.7882,1.9785;-3.3746,.0712,1.6122;-3.1871,-1.408,1.2361;1.5403,-.369,-2.7748;.8099,.0143,-2.2406;1.6382,-1.2676,-2.4089;1.7885,-2.7525,-1.3012;2.4259,-2.3338,-.6694;2.2505,-3.5136,-1.6659;2.6969,2.3209,.5727;3.0644,1.8419,-.1965;2.4576,1.6102,1.1982;-2.9825,-2.3043,-.5095;-3.7257,-2.8181,-.8405;-3.0375,-1.4348,-.9711;-.3966,-.6792,1.2498;-1.2939,-.6005,1.6338;-.3308,-1.6256,.9789;-.3966,-3.222,.3238;.3196,-3.1249,-.3326;-1.2275,-3.0512,-.1479;-.4336,.6313,-1.1645;-.4105,.1507,-.3073;2.8728,.3635,-2.0319;-.2067,1.5584,-.9408;4.337,.9062,-2.1008; 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 3177 GEPOL Volume 1713.2370 GEPOL Surface-area 1306.8876 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.34511437 1459.49880952 -2603.84392389 -4488.95412213 1885.11019824 -0.09483087 -2281.42475850 1137.07964413 2.00638959 75.000061478041 75.000061478041 150.000122956082 -75.163214515862 -6.714815139936 -81.878029655799 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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3.7935 4.2636 4.4610 4.4684 5.0453 5.4539 6.0544 6.3309 6.4665 6.6203 6.6761 7.1013 7.7491 8.1761 8.4537 8.7355 8.8564 8.9561 9.1511 9.3653 9.4745 9.6021 9.6374 9.7365 9.8676 9.9821 10.1405 10.2307 21.7340 21.8414 22.2768 22.6573 22.9000 23.0365 23.4559 23.6348 23.6998 23.9170 24.0370 24.3694 24.4755 24.6308 24.9079 25.1765 25.2182 25.3020 25.5684 25.7530 25.9665 26.1886 26.3171 26.5314 26.7865 26.8077 27.1854 27.2663 27.4587 27.8964 28.1326 28.2857 28.3262 28.5865 28.7094 29.0490 29.3174 29.6997 29.9043 30.2652 30.3849 30.6069 30.7267 30.9149 31.0602 31.2412 31.7575 31.8036 31.9830 32.1265 32.3342 32.6476 32.6930 33.0522 33.2573 33.4169 33.5782 33.6417 33.7980 34.0653 34.1542 34.5485 35.0912 35.4168 35.5679 36.6858 37.2290 37.4215 37.7762 38.7539 39.0558 39.3662 39.6134 40.0567 40.7186 46.6998 47.0629 47.5474 47.8388 48.0556 48.1855 48.2134 48.2687 48.3008 48.3366 48.3413 48.3815 48.4505 48.4774 48.4902 48.5341 48.5650 48.6064 48.6509 48.6790 48.6982 48.7095 48.7387 48.7698 48.8243 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0.450255 -0.903104 0.466506 0.469391 -0.899212 0.469084 0.480657 -0.940072 0.451322 0.442604 -0.947092 0.457722 0.449528 -0.897804 0.467859 0.467646 -0.943703 0.457860 0.456845 -0.904988 0.462416 0.459414 -0.931546 0.459990 0.461419 -0.938692 0.458965 0.452058 -0.934307 0.462866 0.465996 0.467604 0.467627 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 8.9034 0.5252 0.5430 8.9402 0.5483 8.9133 0.5313 0.5454 0.5408 8.9036 0.5286 8.9419 0.5497 8.9031 0.5335 0.5306 8.8992 0.5309 0.5193 8.9401 0.5487 0.5574 8.9471 0.5423 0.5505 8.8978 0.5321 0.5324 8.9437 0.5421 0.5432 8.9050 0.5376 0.5406 8.9315 0.5400 0.5386 8.9387 0.5410 0.5479 8.9343 0.5371 0.5340 0.5324 0.5324 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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25 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 41 36 37 37 38 37 39 40 41 40 43 -0.020765893 -1144.218205290563 0.13961 0.22110 0.36071 0.59486 0.36379 0.95865 -0.20983 0.10673 -0.10310 1.02944 2.61663 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:3.6234,.713,-1.4862;1.2369,2.8675,.0303;-2.1332,.3819,-1.5744;3.513,-1.4521,.3093;3.7129,-.7308,-.3158;-1.442,2.7754,1.7763;-.8205,2.9657,1.0421;2.9983,-1.009,1.011;-1.0554,2.0161,2.2254;.319,3.0953,-.2802;.4014,3.8749,-.8384;-3.0925,.1847,-1.6229;-3.4536,.6949,-.8794;-3.6673,1.6439,.7735;-4.427,2.1412,1.0908;-2.8695,2.1194,1.1078;2.0048,.0879,2.0983;2.103,.0066,3.0519;1.0757,-.1704,1.8945;-3.0823,-.7858,1.9754;-3.3798,.0705,1.6107;-3.1899,-1.4057,1.2352;1.543,-.369,-2.772;.8129,.0141,-2.2386;1.6388,-1.2685,-2.4079;1.79,-2.7516,-1.3008;2.4264,-2.3333,-.6679;2.2519,-3.5135,-1.6645;2.6953,2.3198,.5712;3.0651,1.8408,-.1965;2.458,1.6088,1.1971;-2.9804,-2.3009,-.5092;-3.7264,-2.8142,-.8334;-3.0387,-1.4317,-.9702;-.397,-.6797,1.2484;-1.2963,-.6033,1.631;-.3287,-1.6263,.9757;-.3964,-3.2197,.3223;.3202,-3.1268,-.336;-1.2269,-3.0472,-.1509;-.4344,.6284,-1.1688;-.4095,.1501,-.3097;2.8744,.3624,-2.0323;-.2069,1.556,-.9457;4.3384,.906,-2.1; 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 1460.0582262443 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 3.059e-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 0.030 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:3.6234,.713,-1.4862;1.2369,2.8675,.0303;-2.1332,.3819,-1.5744;3.513,-1.4521,.3093;3.7129,-.7308,-.3158;-1.442,2.7754,1.7763;-.8205,2.9657,1.0421;2.9983,-1.009,1.011;-1.0554,2.0161,2.2254;.319,3.0953,-.2802;.4014,3.8749,-.8384;-3.0925,.1847,-1.6229;-3.4536,.6949,-.8794;-3.6673,1.6439,.7735;-4.427,2.1412,1.0908;-2.8695,2.1194,1.1078;2.0048,.0879,2.0983;2.103,.0066,3.0519;1.0757,-.1704,1.8945;-3.0823,-.7858,1.9754;-3.3798,.0705,1.6107;-3.1899,-1.4057,1.2352;1.543,-.369,-2.772;.8129,.0141,-2.2386;1.6388,-1.2685,-2.4079;1.79,-2.7516,-1.3008;2.4264,-2.3333,-.6679;2.2519,-3.5135,-1.6645;2.6953,2.3198,.5712;3.0651,1.8408,-.1965;2.458,1.6088,1.1971;-2.9804,-2.3009,-.5092;-3.7264,-2.8142,-.8334;-3.0387,-1.4317,-.9702;-.397,-.6797,1.2484;-1.2963,-.6033,1.631;-.3287,-1.6263,.9757;-.3964,-3.2197,.3223;.3202,-3.1268,-.336;-1.2269,-3.0472,-.1509;-.4344,.6284,-1.1688;-.4095,.1501,-.3097;2.8744,.3624,-2.0323;-.2069,1.556,-.9457;4.3384,.906,-2.1; 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 3180 GEPOL Volume 1712.3408 GEPOL Surface-area 1305.4317 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34534610 1460.05822624 -2604.40357234 -4490.12001524 1885.71644289 -0.09442896 -2281.43520139 1137.08985529 2.00638075 75.000065571507 75.000065571507 150.000131143014 -75.164682727507 -6.715255672484 -81.879938399991 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.450268 -0.902920 0.466581 0.469503 -0.899083 0.469012 0.480485 -0.939503 0.451436 0.442810 -0.947370 0.457859 0.449638 -0.897808 0.467941 0.467664 -0.943747 0.457875 0.456913 -0.905182 0.462312 0.459588 -0.932472 0.460090 0.461178 -0.938619 0.458989 0.452148 -0.934064 0.462626 0.466127 0.467675 0.467505 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 8.9036 0.5251 0.5429 8.9401 0.5483 8.9135 0.5313 0.5454 0.5409 8.9036 0.5286 8.9422 0.5497 8.9029 0.5334 0.5305 8.8991 0.5310 0.5195 8.9395 0.5486 0.5572 8.9474 0.5421 0.5504 8.8978 0.5321 0.5323 8.9437 0.5421 0.5431 8.9052 0.5377 0.5404 8.9325 0.5399 0.5388 8.9386 0.5410 0.5479 8.9341 0.5374 0.5339 0.5323 0.5325 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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31 22 23 22 24 22 42 23 40 24 25 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 41 36 37 37 38 37 39 40 41 40 43 -0.020775992 -1144.218249756052 0.13266 0.21684 0.34950 0.59685 0.36306 0.95991 -0.18889 0.10861 -0.08028 1.02471 2.60460 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:3.6254,.712,-1.4859;1.2348,2.8628,.0319;-2.1329,.3821,-1.5715;3.5155,-1.4529,.31;3.7146,-.7318,-.3155;-1.4453,2.7777,1.7755;-.8246,2.9634,1.0403;2.9984,-1.0095,1.0096;-1.0575,2.0228,2.2277;.3163,3.0887,-.279;.396,3.869,-.8366;-3.093,.1875,-1.6201;-3.4517,.6967,-.8746;-3.6708,1.6433,.7744;-4.4307,2.1385,1.0947;-2.8732,2.119,1.1108;2.0039,.0873,2.0966;2.1036,.0072,3.0501;1.0738,-.1694,1.8953;-3.0778,-.7837,1.9754;-3.3744,.0732,1.6103;-3.1836,-1.4004,1.2326;1.5469,-.3698,-2.7694;.8154,.0123,-2.2373;1.6435,-1.2692,-2.4051;1.7927,-2.7513,-1.2996;2.43,-2.3334,-.6673;2.2535,-3.514,-1.6635;2.6939,2.3183,.5697;3.0635,1.8395,-.1981;2.4565,1.6064,1.1948;-2.9799,-2.2963,-.5077;-3.7272,-2.8085,-.8301;-3.0366,-1.4272,-.9692;-.3993,-.6802,1.2474;-1.3015,-.6047,1.6268;-.3295,-1.6273,.9741;-.3957,-3.2167,.3192;.3199,-3.1218,-.3408;-1.2269,-3.0441,-.1536;-.4349,.6244,-1.1731;-.4106,.1471,-.3129;2.8759,.3615,-2.0317;-.2084,1.5522,-.9482;4.3401,.9053,-2.0999; 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 1460.5255558194 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 3.055e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:3.6254,.712,-1.4859;1.2348,2.8628,.0319;-2.1329,.3821,-1.5715;3.5155,-1.4529,.31;3.7146,-.7318,-.3155;-1.4453,2.7777,1.7755;-.8246,2.9634,1.0403;2.9984,-1.0095,1.0096;-1.0575,2.0228,2.2277;.3163,3.0887,-.279;.396,3.869,-.8366;-3.093,.1875,-1.6201;-3.4517,.6967,-.8746;-3.6708,1.6433,.7744;-4.4307,2.1385,1.0947;-2.8732,2.119,1.1108;2.0039,.0873,2.0966;2.1036,.0072,3.0501;1.0738,-.1694,1.8953;-3.0778,-.7837,1.9754;-3.3744,.0732,1.6103;-3.1836,-1.4004,1.2326;1.5469,-.3698,-2.7694;.8154,.0123,-2.2373;1.6435,-1.2692,-2.4051;1.7927,-2.7513,-1.2996;2.43,-2.3334,-.6673;2.2535,-3.514,-1.6635;2.6939,2.3183,.5697;3.0635,1.8395,-.1981;2.4565,1.6064,1.1948;-2.9799,-2.2963,-.5077;-3.7272,-2.8085,-.8301;-3.0366,-1.4272,-.9692;-.3993,-.6802,1.2474;-1.3015,-.6047,1.6268;-.3295,-1.6273,.9741;-.3957,-3.2167,.3192;.3199,-3.1218,-.3408;-1.2269,-3.0441,-.1536;-.4349,.6244,-1.1731;-.4106,.1471,-.3129;2.8759,.3615,-2.0317;-.2084,1.5522,-.9482;4.3401,.9053,-2.0999; 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 3177 GEPOL Volume 1711.1999 GEPOL Surface-area 1304.0301 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34546240 1460.52555582 -2604.87101822 -4491.03712106 1886.16610284 -0.09455143 -2281.43588212 1137.09041973 2.00638036 75.000065102093 75.000065102093 150.000130204186 -75.165177492313 -6.715596897456 -81.880774389769 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 -0.9038 0.4750 0.4571 -0.9400 0.4517 -0.9134 0.4688 0.4547 0.4590 -0.9036 0.4714 -0.9425 0.4502 -0.9029 0.4667 0.4697 -0.8990 0.4690 0.4804 -0.9392 0.4515 0.4429 -0.9474 0.4580 0.4497 -0.8978 0.4680 0.4677 -0.9437 0.4578 0.4569 -0.9052 0.4623 0.4596 -0.9332 0.4599 0.4610 -0.9386 0.4591 0.4522 -0.9340 0.4625 0.4662 0.4678 0.4674 1.6769 0.8003 0.8143 1.6050 0.8180 1.6339 0.8043 0.8165 0.7764 1.6883 0.7635 1.6032 0.8167 1.6758 0.7672 0.8043 1.6897 0.7654 0.7893 1.5983 0.8214 0.8247 1.5991 0.8142 0.8203 1.6887 0.8072 0.7659 1.6053 0.8137 0.8133 1.6601 0.7710 0.8168 1.6559 0.8170 0.8154 1.6060 0.8126 0.8139 1.6584 0.8109 0.8102 0.8054 0.7668 1.6769 0.8003 0.8143 1.6050 0.8180 1.6339 0.8043 0.8165 0.7764 1.6883 0.7635 1.6032 0.8167 1.6758 0.7672 0.8043 1.6897 0.7654 0.7893 1.5983 0.8214 0.8247 1.5991 0.8142 0.8203 1.6887 0.8072 0.7659 1.6053 0.8137 0.8133 1.6601 0.7710 0.8168 1.6559 0.8170 0.8154 1.6060 0.8126 0.8139 1.6584 0.8109 0.8102 0.8054 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1229 0.1292 0.6222 0.7642 0.6085 0.1877 0.6754 0.1410 0.6943 0.6904 0.1751 0.6654 0.7697 0.1643 0.1372 0.1271 0.7601 0.1421 0.7125 0.1689 0.1017 0.7651 0.6368 0.1351 0.7629 0.6369 0.1255 0.1473 0.6850 0.7147 0.1555 0.1088 0.6718 0.6962 0.1838 0.1438 0.1239 0.6282 0.7647 0.1326 0.6836 0.6880 0.7700 0.6437 0.1038 0.6582 0.6345 0.1509 0.1790 0.6794 0.7083 0.6532 0.6586 0 4 0 29 0 42 0 44 1 9 1 28 2 11 2 40 3 4 3 7 3 26 5 6 5 8 5 15 6 9 7 16 9 10 9 43 11 12 11 33 12 13 13 14 13 15 13 20 16 17 16 18 16 30 18 34 19 20 19 21 19 35 21 31 22 23 22 24 22 42 23 40 24 25 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 41 36 37 37 38 37 39 40 41 40 43 -0.020794243 -1144.218136413311 0.12858 0.21449 0.34308 0.60007 0.36261 0.96268 -0.18610 0.10911 -0.07699 1.02488 2.60505 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:3.6282,.7112,-1.4853;1.2314,2.8554,.0307;-2.1331,.3853,-1.5682;3.5175,-1.454,.3098;3.7176,-.7323,-.3147;-1.4513,2.78,1.7751;-.8281,2.9643,1.0415;3.0018,-1.0099,1.0101;-1.0637,2.0267,2.23;.3117,3.0815,-.2777;.3893,3.8616,-.8356;-3.0935,.1904,-1.6158;-3.4516,.7014,-.8708;-3.6753,1.6424,.777;-4.4342,2.138,1.0991;-2.8768,2.1192,1.1103;2.0036,.0871,2.0951;2.1034,.0075,3.0485;1.0739,-.1713,1.8938;-3.0675,-.7796,1.9737;-3.3711,.0753,1.6087;-3.1813,-1.3979,1.2329;1.5516,-.3709,-2.7667;.8192,.0111,-2.2355;1.6476,-1.2707,-2.4028;1.7953,-2.7517,-1.299;2.4313,-2.333,-.6656;2.2574,-3.5139,-1.6623;2.6909,2.3163,.5675;3.063,1.8375,-.1992;2.4549,1.6042,1.1931;-2.9791,-2.2909,-.5058;-3.7267,-2.8041,-.8257;-3.0393,-1.4206,-.9654;-.4001,-.6797,1.2447;-1.303,-.6051,1.6251;-.3304,-1.6271,.9708;-.3958,-3.2127,.315;.3217,-3.1206,-.3437;-1.2253,-3.0382,-.1605;-.4359,.6198,-1.1774;-.412,.1428,-.3168;2.8788,.3591,-2.0312;-.2095,1.5474,-.9506;4.343,.9045,-2.0991; 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 1461.1671974120 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 3.047e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:3.6282,.7112,-1.4853;1.2314,2.8554,.0307;-2.1331,.3853,-1.5682;3.5175,-1.454,.3098;3.7176,-.7323,-.3147;-1.4513,2.78,1.7751;-.8281,2.9643,1.0415;3.0018,-1.0099,1.0101;-1.0637,2.0267,2.23;.3117,3.0815,-.2777;.3893,3.8616,-.8356;-3.0935,.1904,-1.6158;-3.4516,.7014,-.8708;-3.6753,1.6424,.777;-4.4342,2.138,1.0991;-2.8768,2.1192,1.1103;2.0036,.0871,2.0951;2.1034,.0075,3.0485;1.0739,-.1713,1.8938;-3.0675,-.7796,1.9737;-3.3711,.0753,1.6087;-3.1813,-1.3979,1.2329;1.5516,-.3709,-2.7667;.8192,.0111,-2.2355;1.6476,-1.2707,-2.4028;1.7953,-2.7517,-1.299;2.4313,-2.333,-.6656;2.2574,-3.5139,-1.6623;2.6909,2.3163,.5675;3.063,1.8375,-.1992;2.4549,1.6042,1.1931;-2.9791,-2.2909,-.5058;-3.7267,-2.8041,-.8257;-3.0393,-1.4206,-.9654;-.4001,-.6797,1.2447;-1.303,-.6051,1.6251;-.3304,-1.6271,.9708;-.3958,-3.2127,.315;.3217,-3.1206,-.3437;-1.2253,-3.0382,-.1605;-.4359,.6198,-1.1774;-.412,.1428,-.3168;2.8788,.3591,-2.0312;-.2095,1.5474,-.9506;4.343,.9045,-2.0991; 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 3171 GEPOL Volume 1709.9269 GEPOL Surface-area 1302.2778 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34590888 1461.16719741 -2605.51310630 -4492.34647657 1886.83337028 -0.09429880 -2281.43618867 1137.09027978 2.00638087 75.000069769288 75.000069769288 150.000139538575 -75.164876824622 -6.716041064767 -81.880917889389 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 -0.9041 0.4752 0.4573 -0.9398 0.4517 -0.9134 0.4688 0.4547 0.4590 -0.9037 0.4714 -0.9430 0.4504 -0.9029 0.4669 0.4697 -0.8989 0.4691 0.4802 -0.9390 0.4518 0.4432 -0.9477 0.4582 0.4498 -0.8979 0.4682 0.4678 -0.9439 0.4579 0.4571 -0.9054 0.4623 0.4598 -0.9347 0.4603 0.4609 -0.9386 0.4592 0.4523 -0.9341 0.4623 0.4664 0.4679 0.4673 1.6765 0.8001 0.8141 1.6054 0.8179 1.6341 0.8043 0.8164 0.7764 1.6885 0.7634 1.6029 0.8166 1.6763 0.7670 0.8042 1.6898 0.7653 0.7896 1.5996 0.8211 0.8244 1.5990 0.8140 0.8202 1.6888 0.8071 0.7658 1.6053 0.8138 0.8132 1.6600 0.7710 0.8166 1.6544 0.8169 0.8153 1.6061 0.8124 0.8138 1.6586 0.8112 0.8099 0.8052 0.7669 1.6765 0.8001 0.8141 1.6054 0.8179 1.6341 0.8043 0.8164 0.7764 1.6885 0.7634 1.6029 0.8166 1.6763 0.7670 0.8042 1.6898 0.7653 0.7896 1.5996 0.8211 0.8244 1.5990 0.8140 0.8202 1.6888 0.8071 0.7658 1.6053 0.8138 0.8132 1.6600 0.7710 0.8166 1.6544 0.8169 0.8153 1.6061 0.8124 0.8138 1.6586 0.8112 0.8099 0.8052 0.7669 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1230 0.1295 0.6213 0.7643 0.6077 0.1883 0.6744 0.1418 0.6942 0.6905 0.1754 0.6651 0.7698 0.1647 0.1375 0.1269 0.7600 0.1425 0.7119 0.1698 0.1022 0.7649 0.6362 0.1357 0.7629 0.6369 0.1258 0.1476 0.6841 0.7138 0.1579 0.1094 0.6713 0.6957 0.1844 0.1440 0.1243 0.6277 0.7646 0.1327 0.6833 0.6875 0.7701 0.6426 0.1039 0.6557 0.6340 0.1518 0.1796 0.6790 0.7080 0.6527 0.6581 0 4 0 29 0 42 0 44 1 9 1 28 2 11 2 40 3 4 3 7 3 26 5 6 5 8 5 15 6 9 7 16 9 10 9 43 11 12 11 33 12 13 13 14 13 15 13 20 16 17 16 18 16 30 18 34 19 20 19 21 19 35 21 31 22 23 22 24 22 42 23 40 24 25 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 41 36 37 37 38 37 39 40 41 40 43 -0.020813077 -1144.218307570812 0.12310 0.21044 0.33354 0.59765 0.36235 0.96000 -0.17767 0.11082 -0.06685 1.01849 2.58879 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:3.637,.7083,-1.4828;1.2209,2.8366,.0305;-2.1344,.3911,-1.5613;3.5245,-1.4571,.3108;3.7266,-.7346,-.3125;-1.4696,2.7927,1.7758;-.8422,2.9645,1.0415;3.0069,-1.0126,1.0094;-1.0829,2.0459,2.2445;.2987,3.0589,-.2756;.37,3.8398,-.8331;-3.0967,.2003,-1.6046;-3.4505,.7147,-.8592;-3.6863,1.6427,.7835;-4.4461,2.1325,1.1131;-2.889,2.1238,1.1144;2.003,.0853,2.0902;2.1048,.0083,3.0437;1.0731,-.1736,1.8911;-3.0413,-.7686,1.9684;-3.3619,.0828,1.607;-3.1728,-1.3894,1.231;1.5666,-.3739,-2.7601;.8289,.0064,-2.2339;1.6601,-1.2749,-2.3976;1.8045,-2.7521,-1.2974;2.4403,-2.3342,-.6624;2.2658,-3.5152,-1.6596;2.6817,2.3103,.5619;3.0607,1.8329,-.2027;2.4509,1.5969,1.1884;-2.9774,-2.2758,-.5025;-3.7302,-2.7883,-.8117;-3.0431,-1.4037,-.9599;-.4006,-.6782,1.2383;-1.3067,-.6068,1.6173;-.3292,-1.6257,.9621;-.3944,-3.2021,.3027;.3253,-3.1132,-.3547;-1.2221,-3.025,-.1754;-.4385,.604,-1.1898;-.4122,.1245,-.3301;2.8871,.3542,-2.0284;-.2127,1.5308,-.9565;4.3516,.9027,-2.0965; 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 1462.6359859280 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 3.031e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:3.637,.7083,-1.4828;1.2209,2.8366,.0305;-2.1344,.3911,-1.5613;3.5245,-1.4571,.3108;3.7266,-.7346,-.3125;-1.4696,2.7927,1.7758;-.8422,2.9645,1.0415;3.0069,-1.0126,1.0094;-1.0829,2.0459,2.2445;.2987,3.0589,-.2756;.37,3.8398,-.8331;-3.0967,.2003,-1.6046;-3.4505,.7147,-.8592;-3.6863,1.6427,.7835;-4.4461,2.1325,1.1131;-2.889,2.1238,1.1144;2.003,.0853,2.0902;2.1048,.0083,3.0437;1.0731,-.1736,1.8911;-3.0413,-.7686,1.9684;-3.3619,.0828,1.607;-3.1728,-1.3894,1.231;1.5666,-.3739,-2.7601;.8289,.0064,-2.2339;1.6601,-1.2749,-2.3976;1.8045,-2.7521,-1.2974;2.4403,-2.3342,-.6624;2.2658,-3.5152,-1.6596;2.6817,2.3103,.5619;3.0607,1.8329,-.2027;2.4509,1.5969,1.1884;-2.9774,-2.2758,-.5025;-3.7302,-2.7883,-.8117;-3.0431,-1.4037,-.9599;-.4006,-.6782,1.2383;-1.3067,-.6068,1.6173;-.3292,-1.6257,.9621;-.3944,-3.2021,.3027;.3253,-3.1132,-.3547;-1.2221,-3.025,-.1754;-.4385,.604,-1.1898;-.4122,.1245,-.3301;2.8871,.3542,-2.0284;-.2127,1.5308,-.9565;4.3516,.9027,-2.0965; 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 3170 GEPOL Volume 1706.7181 GEPOL Surface-area 1297.9555 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34660574 1462.63598593 -2606.98259167 -4495.35290430 1888.37031264 -0.09381394 -2281.43689236 1137.09028662 2.00638148 75.000086977011 75.000086977011 150.000173954022 -75.164801563246 -6.717127743982 -81.881929307227 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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48.8535 48.8910 48.9071 48.9492 48.9974 49.0741 49.1114 49.1307 49.2349 49.2713 49.3366 49.4557 49.9958 50.1891 50.4453 50.5906 50.8965 51.5282 52.1270 52.7267 53.1185 53.1727 53.4301 53.4375 53.6181 53.9364 54.0295 54.2720 54.5640 54.8263 54.8977 55.2197 55.3939 55.9614 56.1821 68.1142 68.3119 68.7779 69.0723 69.2522 69.4961 69.5887 69.8024 70.0644 70.1409 70.3476 70.5730 70.7432 71.5224 72.5053 73.8131 74.2479 74.4709 74.6148 74.8248 74.9705 75.0771 75.1926 75.2720 75.4399 75.7151 75.7883 75.9278 76.2125 76.4295 687.3607 687.9589 689.2808 690.1438 691.9418 692.6823 693.4113 694.8980 695.0418 695.1018 695.9212 696.2686 696.4847 696.8791 697.6891 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.904907 0.475635 0.457685 -0.939531 0.451728 -0.913527 0.468926 0.454793 0.459056 -0.903673 0.471451 -0.944115 0.450693 -0.902719 0.467288 0.470159 -0.898779 0.469117 0.479965 -0.938463 0.452502 0.443870 -0.948205 0.458548 0.450189 -0.897991 0.468467 0.467872 -0.944303 0.457921 0.457400 -0.906107 0.462131 0.460159 -0.937968 0.461022 0.460669 -0.938579 0.459512 0.452371 -0.934475 0.462085 0.466812 0.468157 0.467157 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 8.9049 0.5244 0.5423 8.9395 0.5483 8.9135 0.5311 0.5452 0.5409 8.9037 0.5285 8.9441 0.5493 8.9027 0.5327 0.5298 8.8988 0.5309 0.5200 8.9385 0.5475 0.5561 8.9482 0.5415 0.5498 8.8980 0.5315 0.5321 8.9443 0.5421 0.5426 8.9061 0.5379 0.5398 8.9380 0.5390 0.5393 8.9386 0.5405 0.5476 8.9345 0.5379 0.5332 0.5318 0.5328 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9049 0.4756 0.4577 -0.9395 0.4517 -0.9135 0.4689 0.4548 0.4591 -0.9037 0.4715 -0.9441 0.4507 -0.9027 0.4673 0.4702 -0.8988 0.4691 0.4800 -0.9385 0.4525 0.4439 -0.9482 0.4585 0.4502 -0.8980 0.4685 0.4679 -0.9443 0.4579 0.4574 -0.9061 0.4621 0.4602 -0.9380 0.4610 0.4607 -0.9386 0.4595 0.4524 -0.9345 0.4621 0.4668 0.4682 0.4672 1.6757 0.7997 0.8139 1.6060 0.8180 1.6341 0.8041 0.8162 0.7762 1.6890 0.7633 1.6021 0.8166 1.6774 0.7667 0.8038 1.6900 0.7653 0.7901 1.6027 0.8204 0.8238 1.5989 0.8137 0.8200 1.6891 0.8067 0.7657 1.6052 0.8138 0.8130 1.6596 0.7712 0.8165 1.6511 0.8167 0.8153 1.6065 0.8121 0.8136 1.6588 0.8117 0.8094 0.8048 0.7671 1.6757 0.7997 0.8139 1.6060 0.8180 1.6341 0.8041 0.8162 0.7762 1.6890 0.7633 1.6021 0.8166 1.6774 0.7667 0.8038 1.6900 0.7653 0.7901 1.6027 0.8204 0.8238 1.5989 0.8137 0.8200 1.6891 0.8067 0.7657 1.6052 0.8138 0.8130 1.6596 0.7712 0.8165 1.6511 0.8167 0.8153 1.6065 0.8121 0.8136 1.6588 0.8117 0.8094 0.8048 0.7671 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1234 0.1302 0.6192 0.7644 0.6058 0.1897 0.6723 0.1435 0.6939 0.6905 0.1761 0.6642 0.7700 0.1657 0.1384 0.1267 0.7600 0.1438 0.7104 0.1719 0.1036 0.7646 0.6349 0.1369 0.7628 0.6364 0.1268 0.1486 0.6821 0.7119 0.1636 0.1110 0.6703 0.6946 0.1859 0.1447 0.1251 0.6266 0.7645 0.1331 0.6828 0.6863 0.7701 0.6402 0.1039 0.6500 0.6329 0.1536 0.1806 0.6783 0.7078 0.6514 0.6568 0 4 0 29 0 42 0 44 1 9 1 28 2 11 2 40 3 4 3 7 3 26 5 6 5 8 5 15 6 9 7 16 9 10 9 43 11 12 11 33 12 13 13 14 13 15 13 20 16 17 16 18 16 30 18 34 19 20 19 21 19 35 21 31 22 23 22 24 22 42 23 40 24 25 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 41 36 37 37 38 37 39 40 41 40 43 -0.020855413 -1144.218330524021 0.09542 0.19828 0.29370 0.58435 0.36287 0.94722 -0.14960 0.11670 -0.03290 0.99226 2.52211 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:3.6381,.7082,-1.4817;1.2197,2.8357,.0293;-2.1358,.3901,-1.5627;3.5252,-1.4575,.3112;3.7278,-.7352,-.3123;-1.4714,2.7955,1.7763;-.8427,2.9643,1.0421;3.0072,-1.0134,1.0098;-1.0877,2.0483,2.2477;.2971,3.0572,-.2762;.3683,3.8376,-.8345;-3.0989,.2027,-1.6053;-3.4513,.7163,-.8589;-3.6866,1.6445,.7847;-4.4483,2.1314,1.1141;-2.891,2.1281,1.1154;2.0044,.0841,2.0903;2.1044,.008,3.0441;1.0744,-.174,1.8894;-3.0419,-.7681,1.9687;-3.3597,.0846,1.6088;-3.1701,-1.3887,1.2309;1.5677,-.374,-2.7607;.8286,.005,-2.2355;1.662,-1.275,-2.3984;1.806,-2.7526,-1.2981;2.4417,-2.3348,-.663;2.2672,-3.5159,-1.6601;2.6802,2.3097,.5619;3.0606,1.8331,-.2025;2.4503,1.5962,1.1887;-2.9773,-2.2741,-.504;-3.7312,-2.7867,-.8107;-3.0453,-1.4019,-.9609;-.3978,-.6781,1.2382;-1.3038,-.6057,1.6165;-.3269,-1.6254,.9627;-.3941,-3.2033,.3014;.3266,-3.1142,-.3543;-1.2213,-3.0247,-.1764;-.4389,.6018,-1.1895;-.4147,.1217,-.3302;2.8885,.3538,-2.0275;-.2135,1.5287,-.9563;4.3527,.9032,-2.0954; 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 1462.4391823538 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 3.030e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.072 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:3.6381,.7082,-1.4817;1.2197,2.8357,.0293;-2.1358,.3901,-1.5627;3.5252,-1.4575,.3112;3.7278,-.7352,-.3123;-1.4714,2.7955,1.7763;-.8427,2.9643,1.0421;3.0072,-1.0134,1.0098;-1.0877,2.0483,2.2477;.2971,3.0572,-.2762;.3683,3.8376,-.8345;-3.0989,.2027,-1.6053;-3.4513,.7163,-.8589;-3.6866,1.6445,.7847;-4.4483,2.1314,1.1141;-2.891,2.1281,1.1154;2.0044,.0841,2.0903;2.1044,.008,3.0441;1.0744,-.174,1.8894;-3.0419,-.7681,1.9687;-3.3597,.0846,1.6088;-3.1701,-1.3887,1.2309;1.5677,-.374,-2.7607;.8286,.005,-2.2355;1.662,-1.275,-2.3984;1.806,-2.7526,-1.2981;2.4417,-2.3348,-.663;2.2672,-3.5159,-1.6601;2.6802,2.3097,.5619;3.0606,1.8331,-.2025;2.4503,1.5962,1.1887;-2.9773,-2.2741,-.504;-3.7312,-2.7867,-.8107;-3.0453,-1.4019,-.9609;-.3978,-.6781,1.2382;-1.3038,-.6057,1.6165;-.3269,-1.6254,.9627;-.3941,-3.2033,.3014;.3266,-3.1142,-.3543;-1.2213,-3.0247,-.1764;-.4389,.6018,-1.1895;-.4147,.1217,-.3302;2.8885,.3538,-2.0275;-.2135,1.5287,-.9563;4.3527,.9032,-2.0954; 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 3173 GEPOL Volume 1706.8481 GEPOL Surface-area 1298.2044 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34656604 1462.43918235 -2606.78574839 -4494.94874200 1888.16299361 -0.09386346 -2281.43274883 1137.08618280 2.00638508 75.000088577059 75.000088577059 150.000177154118 -75.164582837620 -6.717045217960 -81.881628055580 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 -0.9048 0.4756 0.4577 -0.9396 0.4517 -0.9134 0.4689 0.4548 0.4590 -0.9036 0.4714 -0.9440 0.4507 -0.9028 0.4673 0.4702 -0.8989 0.4691 0.4801 -0.9387 0.4525 0.4438 -0.9481 0.4585 0.4502 -0.8980 0.4684 0.4679 -0.9443 0.4579 0.4574 -0.9061 0.4621 0.4601 -0.9372 0.4610 0.4607 -0.9386 0.4595 0.4523 -0.9346 0.4621 0.4668 0.4681 0.4672 1.6759 0.7997 0.8139 1.6058 0.8180 1.6343 0.8041 0.8162 0.7762 1.6891 0.7633 1.6022 0.8166 1.6772 0.7667 0.8038 1.6899 0.7653 0.7899 1.6021 0.8205 0.8240 1.5989 0.8138 0.8200 1.6890 0.8068 0.7658 1.6051 0.8138 0.8130 1.6596 0.7712 0.8165 1.6521 0.8167 0.8152 1.6062 0.8122 0.8136 1.6585 0.8118 0.8095 0.8049 0.7671 1.6759 0.7997 0.8139 1.6058 0.8180 1.6343 0.8041 0.8162 0.7762 1.6891 0.7633 1.6022 0.8166 1.6772 0.7667 0.8038 1.6899 0.7653 0.7899 1.6021 0.8205 0.8240 1.5989 0.8138 0.8200 1.6890 0.8068 0.7658 1.6051 0.8138 0.8130 1.6596 0.7712 0.8165 1.6521 0.8167 0.8152 1.6062 0.8122 0.8136 1.6585 0.8118 0.8095 0.8049 0.7671 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1234 0.1302 0.6194 0.7644 0.6058 0.1897 0.6724 0.1434 0.6939 0.6904 0.1761 0.6642 0.7701 0.1658 0.1384 0.1269 0.7600 0.1438 0.7104 0.1719 0.1036 0.7646 0.6348 0.1368 0.7628 0.6360 0.1269 0.1488 0.6822 0.7118 0.1632 0.1110 0.6705 0.6946 0.1859 0.1446 0.1251 0.6267 0.7645 0.1331 0.6827 0.6862 0.7702 0.6403 0.1037 0.6505 0.6333 0.1537 0.1802 0.6784 0.7079 0.6512 0.6568 0 4 0 29 0 42 0 44 1 9 1 28 2 11 2 40 3 4 3 7 3 26 5 6 5 8 5 15 6 9 7 16 9 10 9 43 11 12 11 33 12 13 13 14 13 15 13 20 16 17 16 18 16 30 18 34 19 20 19 21 19 35 21 31 22 23 22 24 22 42 23 40 24 25 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 41 36 37 37 38 37 39 40 41 40 43 -0.020848604 -1144.218351312064 0.09413 0.19933 0.29346 0.58156 0.36353 0.94510 -0.14518 0.11740 -0.02778 0.99000 2.51637 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:3.6446,.7063,-1.4775;1.2114,2.8269,.0287;-2.1423,.3927,-1.5638;3.5303,-1.46,.3134;3.7342,-.7383,-.3104;-1.4826,2.8085,1.7778;-.8516,2.964,1.042;3.0097,-1.0168,1.0108;-1.1057,2.0644,2.2607;.2878,3.0439,-.2774;.3571,3.8238,-.8367;-3.1068,.2117,-1.6028;-3.4557,.7252,-.8549;-3.6933,1.6513,.7899;-4.4592,2.1281,1.1241;-2.901,2.1403,1.1203;2.0086,.0799,2.0891;2.1063,.0072,3.0435;1.0786,-.1776,1.8855;-3.0317,-.7612,1.9664;-3.3534,.092,1.6121;-3.1634,-1.3837,1.231;1.5761,-.3758,-2.7605;.833,0,-2.2385;1.6713,-1.2768,-2.3984;1.8143,-2.7548,-1.2995;2.4498,-2.3375,-.6637;2.2751,-3.5187,-1.6605;2.6732,2.3062,.5603;3.0577,1.8318,-.2037;2.4465,1.592,1.1877;-2.9786,-2.2655,-.5051;-3.737,-2.7756,-.8047;-3.0482,-1.3933,-.9624;-.3886,-.6784,1.2351;-1.2951,-.6025,1.6111;-.3197,-1.6256,.9617;-.392,-3.2048,.2932;.3303,-3.1137,-.3595;-1.2189,-3.0222,-.1826;-.4416,.59,-1.1936;-.4165,.1092,-.3346;2.8948,.3527,-2.0236;-.2176,1.5172,-.961;4.3585,.9036,-2.0913; 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 1462.2199935089 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 3.028e-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 0.016 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:3.6446,.7063,-1.4775;1.2114,2.8269,.0287;-2.1423,.3927,-1.5638;3.5303,-1.46,.3134;3.7342,-.7383,-.3104;-1.4826,2.8085,1.7778;-.8516,2.964,1.042;3.0097,-1.0168,1.0108;-1.1057,2.0644,2.2607;.2878,3.0439,-.2774;.3571,3.8238,-.8367;-3.1068,.2117,-1.6028;-3.4557,.7252,-.8549;-3.6933,1.6513,.7899;-4.4592,2.1281,1.1241;-2.901,2.1403,1.1203;2.0086,.0799,2.0891;2.1063,.0072,3.0435;1.0786,-.1776,1.8855;-3.0317,-.7612,1.9664;-3.3534,.092,1.6121;-3.1634,-1.3837,1.231;1.5761,-.3758,-2.7605;.833,0,-2.2385;1.6713,-1.2768,-2.3984;1.8143,-2.7548,-1.2995;2.4498,-2.3375,-.6637;2.2751,-3.5187,-1.6605;2.6732,2.3062,.5603;3.0577,1.8318,-.2037;2.4465,1.592,1.1877;-2.9786,-2.2655,-.5051;-3.737,-2.7756,-.8047;-3.0482,-1.3933,-.9624;-.3886,-.6784,1.2351;-1.2951,-.6025,1.6111;-.3197,-1.6256,.9617;-.392,-3.2048,.2932;.3303,-3.1137,-.3595;-1.2189,-3.0222,-.1826;-.4416,.59,-1.1936;-.4165,.1092,-.3346;2.8948,.3527,-2.0236;-.2176,1.5172,-.961;4.3585,.9036,-2.0913; 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 3172 GEPOL Volume 1706.4198 GEPOL Surface-area 1297.8077 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34659636 1462.21999351 -2606.56658987 -4494.52388477 1887.95729490 -0.09379282 -2281.43388285 1137.08728649 2.00638413 75.000102548808 75.000102548808 150.000205097616 -75.164913109988 -6.717151487084 -81.882064597072 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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23 22 24 22 42 23 40 24 25 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 41 36 37 37 38 37 39 40 41 40 43 -0.020838104 -1144.218372338468 0.07456 0.19686 0.27143 0.57834 0.36352 0.94186 -0.12353 0.12255 -0.00098 0.98019 2.49146 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:3.6494,.7052,-1.4742;1.2036,2.8192,.0274;-2.148,.3939,-1.5639;3.5354,-1.4625,.315;3.7398,-.7406,-.3082;-1.491,2.8214,1.78;-.8594,2.9651,1.0423;3.0141,-1.0201,1.0125;-1.1206,2.0794,2.2699;.2793,3.0346,-.2782;.3481,3.8138,-.8387;-3.1136,.2195,-1.6019;-3.4592,.7319,-.8518;-3.6993,1.6588,.7938;-4.469,2.1261,1.1327;-2.9101,2.1517,1.1264;2.0132,.075,2.0885;2.1085,.0057,3.0433;1.0827,-.1809,1.8831;-3.0262,-.7556,1.9647;-3.3476,.0985,1.6137;-3.1547,-1.3767,1.2282;1.5824,-.3774,-2.7612;.8367,-.0047,-2.2411;1.6793,-1.2784,-2.3995;1.8217,-2.7568,-1.3008;2.4564,-2.3401,-.6639;2.2823,-3.5211,-1.6612;2.6669,2.3036,.5597;3.0552,1.8312,-.2034;2.4439,1.5886,1.1877;-2.981,-2.261,-.5082;-3.7442,-2.7691,-.7992;-3.0566,-1.3875,-.9621;-.3808,-.6798,1.2328;-1.2869,-.6009,1.6086;-.3136,-1.6271,.961;-.39,-3.2085,.287;.3331,-3.1156,-.3642;-1.2165,-3.0219,-.1873;-.4435,.5813,-1.1978;-.4141,.1016,-.3382;2.9006,.3517,-2.0214;-.2207,1.5092,-.9668;4.3631,.905,-2.0873; 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 1461.5779920135 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 3.028e-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 0.097 sec Total time needed 0.115 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:3.6494,.7052,-1.4742;1.2036,2.8192,.0274;-2.148,.3939,-1.5639;3.5354,-1.4625,.315;3.7398,-.7406,-.3082;-1.491,2.8214,1.78;-.8594,2.9651,1.0423;3.0141,-1.0201,1.0125;-1.1206,2.0794,2.2699;.2793,3.0346,-.2782;.3481,3.8138,-.8387;-3.1136,.2195,-1.6019;-3.4592,.7319,-.8518;-3.6993,1.6588,.7938;-4.469,2.1261,1.1327;-2.9101,2.1517,1.1264;2.0132,.075,2.0885;2.1085,.0057,3.0433;1.0827,-.1809,1.8831;-3.0262,-.7556,1.9647;-3.3476,.0985,1.6137;-3.1547,-1.3767,1.2282;1.5824,-.3774,-2.7612;.8367,-.0047,-2.2411;1.6793,-1.2784,-2.3995;1.8217,-2.7568,-1.3008;2.4564,-2.3401,-.6639;2.2823,-3.5211,-1.6612;2.6669,2.3036,.5597;3.0552,1.8312,-.2034;2.4439,1.5886,1.1877;-2.981,-2.261,-.5082;-3.7442,-2.7691,-.7992;-3.0566,-1.3875,-.9621;-.3808,-.6798,1.2328;-1.2869,-.6009,1.6086;-.3136,-1.6271,.961;-.39,-3.2085,.287;.3331,-3.1156,-.3642;-1.2165,-3.0219,-.1873;-.4435,.5813,-1.1978;-.4141,.1016,-.3382;2.9006,.3517,-2.0214;-.2207,1.5092,-.9668;4.3631,.905,-2.0873; 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 3173 GEPOL Volume 1706.5542 GEPOL Surface-area 1298.2155 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34648362 1461.57799201 -2605.92447563 -4493.23175617 1887.30728054 -0.09393862 -2281.43513458 1137.08865096 2.00638282 75.000112047094 75.000112047094 150.000224094189 -75.165104338052 -6.717022462369 -81.882126800421 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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48.8575 48.8889 48.9080 48.9489 48.9925 49.0748 49.1136 49.1329 49.2377 49.2732 49.3402 49.4611 50.0035 50.1983 50.4412 50.5961 50.8914 51.5105 52.1320 52.7127 53.1264 53.1544 53.4307 53.4605 53.6034 53.9328 54.0196 54.2833 54.5458 54.7801 54.8761 55.1923 55.4035 55.9392 56.1823 68.1249 68.3160 68.7942 69.0769 69.2343 69.5074 69.6117 69.8005 70.0724 70.1510 70.3505 70.5543 70.7113 71.5044 72.4213 73.8405 74.2873 74.5135 74.6796 74.8268 74.9772 75.0598 75.1558 75.2714 75.4305 75.7444 75.7995 75.8860 76.2353 76.4513 687.3610 687.9576 689.2831 690.1263 691.9612 692.6780 693.4364 694.8949 695.0263 695.0947 695.9282 696.2674 696.4870 696.8449 697.6555 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.904646 0.475826 0.457648 -0.940082 0.451700 -0.913412 0.468919 0.455003 0.459269 -0.903328 0.471364 -0.944036 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1.6047 0.8140 0.8131 1.6588 0.7714 0.8167 1.6538 0.8161 0.8148 1.6059 0.8123 0.8136 1.6579 0.8118 0.8094 0.8050 0.7670 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1233 0.1303 0.6197 0.7643 0.6054 0.1899 0.6723 0.1435 0.6939 0.6895 0.1762 0.6637 0.7703 0.1663 0.1389 0.1277 0.7601 0.1442 0.7104 0.1718 0.1036 0.7646 0.6343 0.1368 0.7627 0.6341 0.1278 0.1500 0.6823 0.7112 0.1631 0.1116 0.6712 0.6945 0.1855 0.1443 0.1252 0.6267 0.7645 0.1325 0.6827 0.6854 0.7704 0.6406 0.1021 0.6500 0.6347 0.1542 0.1784 0.6789 0.7095 0.6509 0.6568 0 4 0 29 0 42 0 44 1 9 1 28 2 11 2 40 3 4 3 7 3 26 5 6 5 8 5 15 6 9 7 16 9 10 9 43 11 12 11 33 12 13 13 14 13 15 13 20 16 17 16 18 16 30 18 34 19 20 19 21 19 35 21 31 22 23 22 24 22 42 23 40 24 25 25 26 25 27 25 38 28 29 28 30 31 32 31 33 31 39 34 35 34 36 34 41 36 37 37 38 37 39 40 41 40 43 -0.020815910 -1144.218379347967 0.06661 0.19690 0.26351 0.57625 0.36246 0.93871 -0.09964 0.12624 0.02660 0.97536 2.47916 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:3.6494,.7052,-1.4742;1.2036,2.8192,.0274;-2.148,.3939,-1.5639;3.5354,-1.4625,.315;3.7398,-.7406,-.3082;-1.491,2.8214,1.78;-.8594,2.9651,1.0423;3.0141,-1.0201,1.0125;-1.1206,2.0794,2.2699;.2793,3.0346,-.2782;.3481,3.8138,-.8387;-3.1136,.2195,-1.6019;-3.4592,.7319,-.8518;-3.6993,1.6588,.7938;-4.469,2.1261,1.1327;-2.9101,2.1517,1.1264;2.0132,.075,2.0885;2.1085,.0057,3.0433;1.0827,-.1809,1.8831;-3.0262,-.7556,1.9647;-3.3476,.0985,1.6137;-3.1547,-1.3767,1.2282;1.5824,-.3774,-2.7612;.8367,-.0047,-2.2411;1.6793,-1.2784,-2.3995;1.8217,-2.7568,-1.3008;2.4564,-2.3401,-.6639;2.2823,-3.5211,-1.6612;2.6669,2.3036,.5597;3.0552,1.8312,-.2034;2.4439,1.5886,1.1877;-2.981,-2.261,-.5082;-3.7442,-2.7691,-.7992;-3.0566,-1.3875,-.9621;-.3808,-.6798,1.2328;-1.2869,-.6009,1.6086;-.3136,-1.6271,.961;-.39,-3.2085,.287;.3331,-3.1156,-.3642;-1.2165,-3.0219,-.1873;-.4435,.5813,-1.1978;-.4141,.1016,-.3382;2.9006,.3517,-2.0214;-.2207,1.5092,-.9668;4.3631,.905,-2.0873; 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 1461.5779920135 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 3.028e-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 0.057 sec Total time needed 0.075 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:3.6494,.7052,-1.4742;1.2036,2.8192,.0274;-2.148,.3939,-1.5639;3.5354,-1.4625,.315;3.7398,-.7406,-.3082;-1.491,2.8214,1.78;-.8594,2.9651,1.0423;3.0141,-1.0201,1.0125;-1.1206,2.0794,2.2699;.2793,3.0346,-.2782;.3481,3.8138,-.8387;-3.1136,.2195,-1.6019;-3.4592,.7319,-.8518;-3.6993,1.6588,.7938;-4.469,2.1261,1.1327;-2.9101,2.1517,1.1264;2.0132,.075,2.0885;2.1085,.0057,3.0433;1.0827,-.1809,1.8831;-3.0262,-.7556,1.9647;-3.3476,.0985,1.6137;-3.1547,-1.3767,1.2282;1.5824,-.3774,-2.7612;.8367,-.0047,-2.2411;1.6793,-1.2784,-2.3995;1.8217,-2.7568,-1.3008;2.4564,-2.3401,-.6639;2.2823,-3.5211,-1.6612;2.6669,2.3036,.5597;3.0552,1.8312,-.2034;2.4439,1.5886,1.1877;-2.981,-2.261,-.5082;-3.7442,-2.7691,-.7992;-3.0566,-1.3875,-.9621;-.3808,-.6798,1.2328;-1.2869,-.6009,1.6086;-.3136,-1.6271,.961;-.39,-3.2085,.287;.3331,-3.1156,-.3642;-1.2165,-3.0219,-.1873;-.4435,.5813,-1.1978;-.4141,.1016,-.3382;2.9006,.3517,-2.0214;-.2207,1.5092,-.9668;4.3631,.905,-2.0873; 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 3173 GEPOL Volume 1706.5542 GEPOL Surface-area 1298.2155 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34648570 1461.57799201 -2605.92447771 -4493.23194582 1887.30746811 -0.09393910 -2281.43512044 1137.08863474 2.00638284 75.000112050735 75.000112050735 150.000224101470 -75.165106115727 -6.717022812908 -81.882128928635 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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