Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.0589,3.9127,.8471;-1.4607,3.1381,-.1157;.1939,2.3192,-1.092;3.9634,-1.6304,-.4649;4.4332,-1.8683,-1.2701;2.95,.8603,-.8714;2.7489,1.0743,.063;3.6001,-.7333,-.6448;2.0826,.7294,-1.2717;-2.363,2.9449,.2431;-2.8388,3.7807,.2423;.0419,3.2509,-.8798;.7529,3.4902,-.2451;-2.7986,.8949,-1.6441;-2.774,1.6748,-1.0593;-3.1416,.1829,-1.0677;-1.9803,-3.154,-.1898;-1.4488,-2.9272,-.9759;-1.3318,-3.1012,.5369;-2.451,.762,2.0095;-2.4615,1.5836,1.4846;-2.9115,.1116,1.4443;-3.5427,-1.0376,.1831;-4.453,-1.3463,.2245;-2.9812,-1.8455,.0504;1.8416,-3.331,-.4071;2.6036,-2.7091,-.4205;1.249,-3.0242,-1.1193;-.1594,.2475,-1.3587;-1.1021,.4912,-1.5225;-.0988,.1338,-.3823;.1773,-2.7372,1.5561;.4136,-3.1894,2.3723;.8692,-2.985,.884;.0298,-.0481,1.3607;.0842,-1.0181,1.516;-.8598,.2438,1.6796;-.1148,-2.3314,-2.1207;-.1071,-1.3669,-1.9055;-.1595,-2.3899,-3.0802;2.2436,1.3319,1.7658;2.8275,.8809,2.3862;2.7918,3.9287,.2187;1.4061,.8058,1.7277;2.1516,3.047,1.2912; 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 1454.0452243833 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.990e-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:2.0589,3.9127,.8471;-1.4607,3.1381,-.1157;.1939,2.3192,-1.092;3.9634,-1.6304,-.4649;4.4332,-1.8683,-1.2701;2.95,.8603,-.8714;2.7489,1.0743,.063;3.6001,-.7333,-.6448;2.0826,.7294,-1.2717;-2.363,2.9449,.2431;-2.8388,3.7807,.2423;.0419,3.2509,-.8798;.7529,3.4902,-.2451;-2.7986,.8949,-1.6441;-2.774,1.6748,-1.0593;-3.1416,.1829,-1.0677;-1.9803,-3.154,-.1898;-1.4488,-2.9272,-.9759;-1.3318,-3.1012,.5369;-2.451,.762,2.0095;-2.4615,1.5836,1.4846;-2.9115,.1116,1.4443;-3.5427,-1.0376,.1831;-4.453,-1.3463,.2245;-2.9812,-1.8455,.0504;1.8416,-3.331,-.4071;2.6036,-2.7091,-.4205;1.249,-3.0242,-1.1193;-.1594,.2475,-1.3587;-1.1021,.4912,-1.5225;-.0988,.1338,-.3823;.1773,-2.7372,1.5561;.4136,-3.1894,2.3723;.8692,-2.985,.884;.0298,-.0481,1.3607;.0842,-1.0181,1.516;-.8598,.2438,1.6796;-.1148,-2.3314,-2.1207;-.1071,-1.3669,-1.9055;-.1595,-2.3899,-3.0802;2.2436,1.3319,1.7658;2.8275,.8809,2.3862;2.7918,3.9287,.2187;1.4061,.8058,1.7277;2.1516,3.047,1.2912; 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 3208 GEPOL Volume 1717.4202 GEPOL Surface-area 1324.3000 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34215382 1454.04522438 -2598.38737820 -4477.66847157 1879.28109337 -0.09752811 -2281.42198779 1137.07983398 2.00638682 74.999892735432 74.999892735432 149.999785470864 -75.163593112482 -6.714651998526 -81.878245111009 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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3.7393 4.2841 4.5415 4.5759 4.9347 4.9943 5.9360 6.3237 6.4479 6.5485 6.7637 7.1564 7.6582 8.1779 8.4436 8.6297 8.8413 8.9198 9.2134 9.2841 9.4565 9.5502 9.7049 9.7980 10.0762 10.1536 10.2138 10.4216 22.0096 22.2090 22.4361 22.7427 22.8332 23.0130 23.1980 23.4787 23.6272 23.7514 23.9865 24.0881 24.4183 24.5390 24.8878 25.0287 25.1063 25.3107 25.6986 25.7517 25.8119 26.1637 26.2369 26.3635 26.4292 26.7288 26.9647 27.2221 27.5282 27.7449 27.7940 28.1341 28.5162 28.6393 28.8188 29.0550 29.1467 29.4581 29.9181 30.2142 30.3577 30.4966 30.6212 30.9952 31.1246 31.2764 31.6863 31.8590 31.9628 32.1708 32.3237 32.3826 32.7840 32.9640 33.1827 33.2051 33.5936 33.8764 33.9933 34.1219 34.2077 34.4325 35.1834 35.3127 35.7305 36.5196 36.7110 37.6149 38.2763 38.6191 39.4349 40.2052 40.4992 40.6999 40.9145 46.8646 47.0505 47.3759 47.7612 48.0303 48.1866 48.2879 48.3014 48.3199 48.3847 48.4083 48.4312 48.4872 48.5294 48.5511 48.5666 48.5911 48.6289 48.6546 48.6832 48.7230 48.7511 48.7591 48.8163 48.8545 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0.455825 -0.944114 0.448356 0.455101 -0.935573 0.454842 0.455967 -0.941337 0.455998 0.455730 -0.904152 0.467312 0.472807 -0.953484 0.455334 0.453359 -0.937844 0.456690 0.460760 -0.903369 0.469436 0.471024 -0.943124 0.471306 0.464711 -0.901108 0.469722 0.467926 -0.904800 0.470859 0.459379 0.480978 0.467747 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 8.9066 0.5307 0.5552 8.9173 0.5423 8.9202 0.5396 0.5408 0.5467 8.9048 0.5338 8.9343 0.5442 8.9441 0.5516 0.5449 8.9356 0.5452 0.5440 8.9413 0.5440 0.5443 8.9042 0.5327 0.5272 8.9535 0.5447 0.5466 8.9378 0.5433 0.5392 8.9034 0.5306 0.5290 8.9431 0.5287 0.5353 8.9011 0.5303 0.5321 8.9048 0.5291 0.5406 0.5190 0.5323 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 -0.9066 0.4693 0.4448 -0.9173 0.4577 -0.9202 0.4604 0.4592 0.4533 -0.9048 0.4662 -0.9343 0.4558 -0.9441 0.4484 0.4551 -0.9356 0.4548 0.4560 -0.9413 0.4560 0.4557 -0.9042 0.4673 0.4728 -0.9535 0.4553 0.4534 -0.9378 0.4567 0.4608 -0.9034 0.4694 0.4710 -0.9431 0.4713 0.4647 -0.9011 0.4697 0.4679 -0.9048 0.4709 0.4594 0.4810 0.4677 1.6425 0.8048 0.8172 1.6216 0.7746 1.6249 0.8130 0.8162 0.7974 1.6732 0.7678 1.6043 0.8216 1.6001 0.8217 0.8170 1.6136 0.8151 0.8133 1.6078 0.8137 0.8152 1.6805 0.7663 0.8031 1.5888 0.8216 0.8160 1.6471 0.8214 0.8123 1.6841 0.7652 0.8037 1.6482 0.8021 0.8138 1.6812 0.8042 0.7665 1.6828 0.7641 0.7745 0.7908 0.8026 1.6425 0.8048 0.8172 1.6216 0.7746 1.6249 0.8130 0.8162 0.7974 1.6732 0.7678 1.6043 0.8216 1.6001 0.8217 0.8170 1.6136 0.8151 0.8133 1.6078 0.8137 0.8152 1.6805 0.7663 0.8031 1.5888 0.8216 0.8160 1.6471 0.8214 0.8123 1.6841 0.7652 0.8037 1.6482 0.8021 0.8138 1.6812 0.8042 0.7665 1.6828 0.7641 0.7745 0.7908 0.8026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1599 0.7725 0.6783 0.6299 0.1719 0.7250 0.7756 0.6561 0.1595 0.6709 0.1594 0.7491 0.1361 0.7653 0.1238 0.1178 0.6624 0.6967 0.6834 0.1733 0.1318 0.6930 0.6933 0.1812 0.1226 0.1207 0.6946 0.6875 0.1818 0.1251 0.7642 0.6192 0.6621 0.6896 0.1899 0.1251 0.6439 0.6515 0.1666 0.1534 0.7620 0.6107 0.1520 0.6454 0.6293 0.1593 0.6319 0.7640 0.7606 0.6262 0.1210 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 5 6 5 7 5 8 6 40 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.020675546 -1144.217337305110 0.23653 0.14534 0.38187 -0.63203 0.01200 -0.62003 -0.09040 0.26552 0.17512 0.74895 1.90368 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.0577,3.9118,.8482;-1.4613,3.1374,-.1161;.1959,2.319,-1.0908;3.9645,-1.6309,-.4665;4.4321,-1.8682,-1.2729;2.951,.8607,-.8707;2.749,1.0744,.0634;3.6005,-.7341,-.6451;2.084,.7311,-1.2722;-2.3638,2.9443,.2415;-2.8392,3.7804,.2409;.043,3.2512,-.8814;.7529,3.4925,-.2468;-2.8002,.8938,-1.6465;-2.7751,1.6741,-1.0624;-3.1425,.1824,-1.0687;-1.9811,-3.1543,-.1883;-1.4501,-2.9286,-.975;-1.3321,-3.1011,.5377;-2.4506,.7637,2.0108;-2.4611,1.5844,1.4846;-2.9107,.1125,1.4463;-3.5419,-1.0362,.184;-4.4525,-1.3436,.2262;-2.982,-1.8447,.0487;1.8435,-3.3332,-.4089;2.6037,-2.7094,-.4223;1.2496,-3.0269,-1.1202;-.1603,.2473,-1.3595;-1.1027,.4916,-1.523;-.0992,.134,-.3832;.1795,-2.7381,1.556;.416,-3.1896,2.3721;.8685,-2.9902,.8828;.0299,-.0485,1.3606;.0844,-1.0183,1.5161;-.8592,.2437,1.6801;-.1165,-2.3326,-2.1201;-.1086,-1.3681,-1.9059;-.1612,-2.392,-3.0793;2.2433,1.3328,1.7666;2.8241,.8866,2.3908;2.7941,3.9345,.2277;1.4066,.8055,1.7281;2.1527,3.0459,1.2905; 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 1453.7874996665 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.992e-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:2.0577,3.9118,.8482;-1.4613,3.1374,-.1161;.1959,2.319,-1.0908;3.9645,-1.6309,-.4665;4.4321,-1.8682,-1.2729;2.951,.8607,-.8707;2.749,1.0744,.0634;3.6005,-.7341,-.6451;2.084,.7311,-1.2722;-2.3638,2.9443,.2415;-2.8392,3.7804,.2409;.043,3.2512,-.8814;.7529,3.4925,-.2468;-2.8002,.8938,-1.6465;-2.7751,1.6741,-1.0624;-3.1425,.1824,-1.0687;-1.9811,-3.1543,-.1883;-1.4501,-2.9286,-.975;-1.3321,-3.1011,.5377;-2.4506,.7637,2.0108;-2.4611,1.5844,1.4846;-2.9107,.1125,1.4463;-3.5419,-1.0362,.184;-4.4525,-1.3436,.2262;-2.982,-1.8447,.0487;1.8435,-3.3332,-.4089;2.6037,-2.7094,-.4223;1.2496,-3.0269,-1.1202;-.1603,.2473,-1.3595;-1.1027,.4916,-1.523;-.0992,.134,-.3832;.1795,-2.7381,1.556;.416,-3.1896,2.3721;.8685,-2.9902,.8828;.0299,-.0485,1.3606;.0844,-1.0183,1.5161;-.8592,.2437,1.6801;-.1165,-2.3326,-2.1201;-.1086,-1.3681,-1.9059;-.1612,-2.392,-3.0793;2.2433,1.3328,1.7666;2.8241,.8866,2.3908;2.7941,3.9345,.2277;1.4066,.8055,1.7281;2.1527,3.0459,1.2905; 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 3206 GEPOL Volume 1717.5119 GEPOL Surface-area 1324.4379 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34204054 1453.78749967 -2598.12954021 -4477.15476119 1879.02522098 -0.09751431 -2281.43555871 1137.09351817 2.00637461 74.999895500672 74.999895500672 149.999791001344 -75.165360085728 -6.714649094382 -81.880009180110 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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25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.020664674 -1144.217327785421 0.23390 0.14472 0.37863 -0.62287 0.01064 -0.61224 -0.08322 0.26592 0.18270 0.74268 1.88774 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.058,3.9149,.8539;-1.463,3.1376,-.1192;.1985,2.3212,-1.0931;3.9646,-1.6326,-.4709;4.4313,-1.8685,-1.278;2.952,.8621,-.8696;2.7504,1.0749,.0646;3.6021,-.7352,-.6472;2.0849,.7331,-1.271;-2.3646,2.9433,.2386;-2.8408,3.7789,.2383;.0469,3.2531,-.8819;.7561,3.4912,-.2458;-2.8027,.8923,-1.6515;-2.7782,1.6724,-1.0677;-3.1442,.1809,-1.0732;-1.9839,-3.1551,-.1868;-1.4531,-2.9293,-.9736;-1.334,-3.1039,.5384;-2.4497,.7666,2.013;-2.4592,1.587,1.4862;-2.9105,.1162,1.4484;-3.5407,-1.0327,.1838;-4.4513,-1.3394,.2281;-2.9812,-1.8423,.0554;1.8455,-3.3396,-.4126;2.6058,-2.7158,-.4255;1.2516,-3.0316,-1.1229;-.1612,.247,-1.3609;-1.1035,.4897,-1.5253;-.1004,.1338,-.3849;.1817,-2.7419,1.5545;.421,-3.1923,2.3701;.873,-2.9881,.882;.0304,-.0498,1.3611;.085,-1.0195,1.5165;-.8581,.2427,1.6812;-.1198,-2.3355,-2.1191;-.1108,-1.371,-1.906;-.1651,-2.3958,-3.0782;2.2413,1.3364,1.7686;2.8191,.8957,2.3976;2.7966,3.9401,.2391;1.4053,.8082,1.7302;2.1497,3.0473,1.2932; 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 1453.1093570574 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 3.002e-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:2.058,3.9149,.8539;-1.463,3.1376,-.1192;.1985,2.3212,-1.0931;3.9646,-1.6326,-.4709;4.4313,-1.8685,-1.278;2.952,.8621,-.8696;2.7504,1.0749,.0646;3.6021,-.7352,-.6472;2.0849,.7331,-1.271;-2.3646,2.9433,.2386;-2.8408,3.7789,.2383;.0469,3.2531,-.8819;.7561,3.4912,-.2458;-2.8027,.8923,-1.6515;-2.7782,1.6724,-1.0677;-3.1442,.1809,-1.0732;-1.9839,-3.1551,-.1868;-1.4531,-2.9293,-.9736;-1.334,-3.1039,.5384;-2.4497,.7666,2.013;-2.4592,1.587,1.4862;-2.9105,.1162,1.4484;-3.5407,-1.0327,.1838;-4.4513,-1.3394,.2281;-2.9812,-1.8423,.0554;1.8455,-3.3396,-.4126;2.6058,-2.7158,-.4255;1.2516,-3.0316,-1.1229;-.1612,.247,-1.3609;-1.1035,.4897,-1.5253;-.1004,.1338,-.3849;.1817,-2.7419,1.5545;.421,-3.1923,2.3701;.873,-2.9881,.882;.0304,-.0498,1.3611;.085,-1.0195,1.5165;-.8581,.2427,1.6812;-.1198,-2.3355,-2.1191;-.1108,-1.371,-1.906;-.1651,-2.3958,-3.0782;2.2413,1.3364,1.7686;2.8191,.8957,2.3976;2.7966,3.9401,.2391;1.4053,.8082,1.7302;2.1497,3.0473,1.2932; 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 3210 GEPOL Volume 1717.7640 GEPOL Surface-area 1325.1148 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34185697 1453.10935706 -2597.45121403 -4475.79062388 1878.33940985 -0.09760265 -2281.44332961 1137.10147264 2.00636740 74.999894142971 74.999894142971 149.999788285941 -75.166338068766 -6.714426362242 -81.880764431008 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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0.455776 -0.943979 0.448185 0.455118 -0.935394 0.454857 0.455881 -0.941220 0.455877 0.455578 -0.903937 0.467326 0.472754 -0.953074 0.455236 0.453163 -0.937519 0.456460 0.460628 -0.903205 0.469399 0.470685 -0.942724 0.471181 0.464606 -0.900888 0.469533 0.467904 -0.904742 0.470812 0.459221 0.480992 0.467790 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 8.9072 0.5309 0.5553 8.9172 0.5423 8.9199 0.5396 0.5409 0.5467 8.9044 0.5336 8.9342 0.5442 8.9440 0.5518 0.5449 8.9354 0.5451 0.5441 8.9412 0.5441 0.5444 8.9039 0.5327 0.5272 8.9531 0.5448 0.5468 8.9375 0.5435 0.5394 8.9032 0.5306 0.5293 8.9427 0.5288 0.5354 8.9009 0.5305 0.5321 8.9047 0.5292 0.5408 0.5190 0.5322 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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1.6470 0.8216 0.8124 1.6840 0.7652 0.8041 1.6485 0.8022 0.8139 1.6813 0.8045 0.7665 1.6828 0.7640 0.7744 0.7908 0.8027 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1592 0.7729 0.6778 0.6313 0.1709 0.7255 0.7756 0.6569 0.1590 0.6717 0.1587 0.7494 0.1353 0.7652 0.1231 0.1178 0.6632 0.6975 0.6833 0.1729 0.1320 0.6930 0.6939 0.1809 0.1227 0.1201 0.6948 0.6879 0.1813 0.1249 0.7642 0.6196 0.6627 0.6904 0.1893 0.1245 0.6447 0.6523 0.1662 0.1528 0.7621 0.6119 0.1514 0.6462 0.6298 0.1592 0.6326 0.7641 0.7607 0.6264 0.1217 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 5 6 5 7 5 8 6 40 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.020641697 -1144.217345032693 0.23402 0.14307 0.37709 -0.61509 0.00731 -0.60778 -0.06884 0.26600 0.19716 0.74193 1.88583 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.0566,3.9172,.8592;-1.4636,3.1367,-.1204;.2019,2.3219,-1.0927;3.9653,-1.6339,-.4744;4.4308,-1.8688,-1.2825;2.9532,.8633,-.868;2.7515,1.0761,.066;3.6025,-.7364,-.649;2.0863,.735,-1.2699;-2.3655,2.9424,.2355;-2.8412,3.7783,.2357;.0494,3.254,-.8831;.7577,3.4937,-.2468;-2.8049,.8902,-1.6554;-2.7801,1.6713,-1.0731;-3.1458,.18,-1.075;-1.9856,-3.1557,-.1843;-1.455,-2.9312,-.9716;-1.3353,-3.1041,.5404;-2.4484,.7695,2.015;-2.4583,1.589,1.487;-2.9093,.1185,1.4511;-3.5396,-1.0302,.1858;-4.4507,-1.3354,.2303;-2.9819,-1.8403,.0535;1.8478,-3.3442,-.416;2.6068,-2.7191,-.4293;1.2526,-3.0365,-1.1251;-.1619,.2462,-1.3625;-1.1039,.4894,-1.5274;-.1012,.1334,-.3867;.1853,-2.7435,1.5538;.4246,-3.1939,2.3695;.8739,-2.9939,.8805;.031,-.0503,1.3609;.0864,-1.0199,1.5162;-.8571,.242,1.6818;-.1227,-2.3384,-2.1184;-.113,-1.3739,-1.906;-.169,-2.3992,-3.0774;2.2393,1.3396,1.7708;2.8158,.9023,2.4034;2.798,3.946,.2477;1.404,.8105,1.7319;2.1481,3.049,1.2973; 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 1452.5428344732 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 3.008e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.0566,3.9172,.8592;-1.4636,3.1367,-.1204;.2019,2.3219,-1.0927;3.9653,-1.6339,-.4744;4.4308,-1.8688,-1.2825;2.9532,.8633,-.868;2.7515,1.0761,.066;3.6025,-.7364,-.649;2.0863,.735,-1.2699;-2.3655,2.9424,.2355;-2.8412,3.7783,.2357;.0494,3.254,-.8831;.7577,3.4937,-.2468;-2.8049,.8902,-1.6554;-2.7801,1.6713,-1.0731;-3.1458,.18,-1.075;-1.9856,-3.1557,-.1843;-1.455,-2.9312,-.9716;-1.3353,-3.1041,.5404;-2.4484,.7695,2.015;-2.4583,1.589,1.487;-2.9093,.1185,1.4511;-3.5396,-1.0302,.1858;-4.4507,-1.3354,.2303;-2.9819,-1.8403,.0535;1.8478,-3.3442,-.416;2.6068,-2.7191,-.4293;1.2526,-3.0365,-1.1251;-.1619,.2462,-1.3625;-1.1039,.4894,-1.5274;-.1012,.1334,-.3867;.1853,-2.7435,1.5538;.4246,-3.1939,2.3695;.8739,-2.9939,.8805;.031,-.0503,1.3609;.0864,-1.0199,1.5162;-.8571,.242,1.6818;-.1227,-2.3384,-2.1184;-.113,-1.3739,-1.906;-.169,-2.3992,-3.0774;2.2393,1.3396,1.7708;2.8158,.9023,2.4034;2.798,3.946,.2477;1.404,.8105,1.7319;2.1481,3.049,1.2973; 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 3209 GEPOL Volume 1718.2714 GEPOL Surface-area 1325.8389 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34171150 1452.54283447 -2596.88454597 -4474.66478576 1877.78023979 -0.09764347 -2281.43963073 1137.09791923 2.00637042 74.999895250819 74.999895250819 149.999790501639 -75.165963034278 -6.714182827609 -81.880145861887 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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0.455684 -0.943942 0.448136 0.455108 -0.935313 0.454877 0.455831 -0.941217 0.455823 0.455542 -0.903854 0.467327 0.472760 -0.952992 0.455203 0.453125 -0.937422 0.456381 0.460589 -0.903140 0.469386 0.470584 -0.942606 0.471146 0.464576 -0.900818 0.469463 0.467901 -0.904649 0.470832 0.459177 0.480962 0.467710 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 8.9074 0.5310 0.5553 8.9171 0.5423 8.9198 0.5396 0.5409 0.5466 8.9043 0.5336 8.9341 0.5443 8.9439 0.5519 0.5449 8.9353 0.5451 0.5442 8.9412 0.5442 0.5445 8.9039 0.5327 0.5272 8.9530 0.5448 0.5469 8.9374 0.5436 0.5394 8.9031 0.5306 0.5294 8.9426 0.5289 0.5354 8.9008 0.5305 0.5321 8.9046 0.5292 0.5408 0.5190 0.5323 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 -0.9074 0.4690 0.4447 -0.9171 0.4577 -0.9198 0.4604 0.4591 0.4534 -0.9043 0.4664 -0.9341 0.4557 -0.9439 0.4481 0.4551 -0.9353 0.4549 0.4558 -0.9412 0.4558 0.4555 -0.9039 0.4673 0.4728 -0.9530 0.4552 0.4531 -0.9374 0.4564 0.4606 -0.9031 0.4694 0.4706 -0.9426 0.4711 0.4646 -0.9008 0.4695 0.4679 -0.9046 0.4708 0.4592 0.4810 0.4677 1.6411 0.8053 0.8172 1.6218 0.7745 1.6250 0.8129 0.8164 0.7972 1.6738 0.7677 1.6041 0.8217 1.6001 0.8217 0.8170 1.6138 0.8151 0.8132 1.6078 0.8138 0.8153 1.6810 0.7662 0.8032 1.5893 0.8216 0.8161 1.6469 0.8217 0.8124 1.6839 0.7652 0.8043 1.6485 0.8023 0.8139 1.6814 0.8046 0.7665 1.6829 0.7640 0.7744 0.7909 0.8028 1.6411 0.8053 0.8172 1.6218 0.7745 1.6250 0.8129 0.8164 0.7972 1.6738 0.7677 1.6041 0.8217 1.6001 0.8217 0.8170 1.6138 0.8151 0.8132 1.6078 0.8138 0.8153 1.6810 0.7662 0.8032 1.5893 0.8216 0.8161 1.6469 0.8217 0.8124 1.6839 0.7652 0.8043 1.6485 0.8023 0.8139 1.6814 0.8046 0.7665 1.6829 0.7640 0.7744 0.7909 0.8028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1590 0.7729 0.6775 0.6318 0.1705 0.7257 0.7756 0.6572 0.1588 0.6721 0.1585 0.7495 0.1350 0.7652 0.1228 0.1178 0.6635 0.6978 0.6833 0.1726 0.1321 0.6930 0.6942 0.1808 0.1227 0.1198 0.6949 0.6880 0.1811 0.1248 0.7642 0.6197 0.6629 0.6907 0.1889 0.1242 0.6450 0.6526 0.1660 0.1525 0.7622 0.6124 0.1512 0.6465 0.6301 0.1591 0.6329 0.7641 0.7607 0.6265 0.1220 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 5 6 5 7 5 8 6 40 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.020621741 -1144.217354073254 0.23067 0.14178 0.37245 -0.60874 0.00580 -0.60294 -0.06517 0.26659 0.20142 0.73677 1.87273 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.0566,3.9172,.8592;-1.4636,3.1367,-.1204;.2019,2.3219,-1.0927;3.9653,-1.6339,-.4744;4.4308,-1.8688,-1.2825;2.9532,.8633,-.868;2.7515,1.0761,.066;3.6025,-.7364,-.649;2.0863,.735,-1.2699;-2.3655,2.9424,.2355;-2.8412,3.7783,.2357;.0494,3.254,-.8831;.7577,3.4937,-.2468;-2.8049,.8902,-1.6554;-2.7801,1.6713,-1.0731;-3.1458,.18,-1.075;-1.9856,-3.1557,-.1843;-1.455,-2.9312,-.9716;-1.3353,-3.1041,.5404;-2.4484,.7695,2.015;-2.4583,1.589,1.487;-2.9093,.1185,1.4511;-3.5396,-1.0302,.1858;-4.4507,-1.3354,.2303;-2.9819,-1.8403,.0535;1.8478,-3.3442,-.416;2.6068,-2.7191,-.4293;1.2526,-3.0365,-1.1251;-.1619,.2462,-1.3625;-1.1039,.4894,-1.5274;-.1012,.1334,-.3867;.1853,-2.7435,1.5538;.4246,-3.1939,2.3695;.8739,-2.9939,.8805;.031,-.0503,1.3609;.0864,-1.0199,1.5162;-.8571,.242,1.6818;-.1227,-2.3384,-2.1184;-.113,-1.3739,-1.906;-.169,-2.3992,-3.0774;2.2393,1.3396,1.7708;2.8158,.9023,2.4034;2.798,3.946,.2477;1.404,.8105,1.7319;2.1481,3.049,1.2973; 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 1452.5428344732 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 3.008e-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:2.0566,3.9172,.8592;-1.4636,3.1367,-.1204;.2019,2.3219,-1.0927;3.9653,-1.6339,-.4744;4.4308,-1.8688,-1.2825;2.9532,.8633,-.868;2.7515,1.0761,.066;3.6025,-.7364,-.649;2.0863,.735,-1.2699;-2.3655,2.9424,.2355;-2.8412,3.7783,.2357;.0494,3.254,-.8831;.7577,3.4937,-.2468;-2.8049,.8902,-1.6554;-2.7801,1.6713,-1.0731;-3.1458,.18,-1.075;-1.9856,-3.1557,-.1843;-1.455,-2.9312,-.9716;-1.3353,-3.1041,.5404;-2.4484,.7695,2.015;-2.4583,1.589,1.487;-2.9093,.1185,1.4511;-3.5396,-1.0302,.1858;-4.4507,-1.3354,.2303;-2.9819,-1.8403,.0535;1.8478,-3.3442,-.416;2.6068,-2.7191,-.4293;1.2526,-3.0365,-1.1251;-.1619,.2462,-1.3625;-1.1039,.4894,-1.5274;-.1012,.1334,-.3867;.1853,-2.7435,1.5538;.4246,-3.1939,2.3695;.8739,-2.9939,.8805;.031,-.0503,1.3609;.0864,-1.0199,1.5162;-.8571,.242,1.6818;-.1227,-2.3384,-2.1184;-.113,-1.3739,-1.906;-.169,-2.3992,-3.0774;2.2393,1.3396,1.7708;2.8158,.9023,2.4034;2.798,3.946,.2477;1.404,.8105,1.7319;2.1481,3.049,1.2973; 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 3209 GEPOL Volume 1718.2714 GEPOL Surface-area 1325.8389 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34175046 1452.54283447 -2596.88458494 -4474.66546023 1877.78087529 -0.09764911 -2281.44088477 1137.09913431 2.00636938 74.999895247266 74.999895247266 149.999790494533 -75.165979803819 -6.714176087952 -81.880155891771 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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