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:2.8471,3.4814,-1.3398;-1.2308,2.9383,.6544;.4271,2.0944,-.3387;3.4344,-.4728,.4158;2.9534,.0661,1.0694;2.6693,.7688,-1.9778;2.795,1.7219,-1.8002;3.2376,-.0402,-.4407;1.7341,.6148,-1.79;-2.1989,2.8296,.7288;-2.5543,3.713,.8723;.6002,2.8524,.2481;1.0495,2.4371,1.0102;-2.6144,1.1485,-1.5477;-2.5929,1.8247,-.8483;-3.035,.3757,-1.1202;-1.9235,-3.1303,-.5648;-1.3118,-2.8763,-1.2724;-1.3482,-3.1928,.2199;-2.8097,.4427,2.1133;-2.6756,1.3246,1.721;-3.1776,-.0921,1.3851;-3.553,-1.0402,-.1443;-4.4508,-1.3572,-.2854;-2.9618,-1.8176,-.3013;2.1444,-2.8705,-.0521;2.5943,-2.0251,.1675;1.6245,-2.6717,-.8535;-.0812,.3112,-1.0417;-.9852,.609,-1.3065;-.164,.0315,-.1018;-.0223,-3.0643,1.4842;.1107,-3.6447,2.2411;.8331,-3.0568,.9789;-.2754,-.3753,1.626;-.2252,-1.3531,1.6889;-1.188,-.1098,1.8916;.3616,-2.1767,-2.1085;.2096,-1.2576,-1.7981;.6916,-2.0913,-3.0104;1.844,1.1471,2.1117;2.0249,1.2858,3.0454;2.5114,3.9408,-2.1168;1.0581,.5539,2.0677;2.0697,3.4039,-.7547; 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 1472.5201500509 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 3.144e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8471,3.4814,-1.3398;-1.2308,2.9383,.6544;.4271,2.0944,-.3387;3.4344,-.4728,.4158;2.9534,.0661,1.0694;2.6693,.7688,-1.9778;2.795,1.7219,-1.8002;3.2376,-.0402,-.4407;1.7341,.6148,-1.79;-2.1989,2.8296,.7288;-2.5543,3.713,.8723;.6002,2.8524,.2481;1.0495,2.4371,1.0102;-2.6144,1.1485,-1.5477;-2.5929,1.8247,-.8483;-3.035,.3757,-1.1202;-1.9235,-3.1303,-.5648;-1.3118,-2.8763,-1.2724;-1.3482,-3.1928,.2199;-2.8097,.4427,2.1133;-2.6756,1.3246,1.721;-3.1776,-.0921,1.3851;-3.553,-1.0402,-.1443;-4.4508,-1.3572,-.2854;-2.9618,-1.8176,-.3013;2.1444,-2.8705,-.0521;2.5943,-2.0251,.1675;1.6245,-2.6717,-.8535;-.0812,.3112,-1.0417;-.9852,.609,-1.3065;-.164,.0315,-.1018;-.0223,-3.0643,1.4842;.1107,-3.6447,2.2411;.8331,-3.0568,.9789;-.2754,-.3753,1.626;-.2252,-1.3531,1.6889;-1.188,-.1098,1.8916;.3616,-2.1767,-2.1085;.2096,-1.2576,-1.7981;.6916,-2.0913,-3.0104;1.844,1.1471,2.1117;2.0249,1.2858,3.0454;2.5114,3.9408,-2.1168;1.0581,.5539,2.0677;2.0697,3.4039,-.7547; 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 3215 GEPOL Volume 1718.4508 GEPOL Surface-area 1305.1764 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34676694 1472.52015005 -2616.86691699 -4513.94295049 1897.07603350 -0.10194670 -2281.38742654 1137.04065959 2.00642555 74.999724114875 74.999724114875 149.999448229751 -75.153910092240 -6.712157140154 -81.866067232394 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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3.6872 4.1735 4.4795 4.5913 5.2673 5.4860 5.8701 6.2519 6.2829 6.5528 6.8387 7.3504 7.8962 8.1654 8.2604 8.5052 8.6889 8.9082 9.0767 9.1364 9.3311 9.4125 9.4791 9.5687 9.7772 9.9781 10.0233 10.1323 21.9864 22.3046 22.4378 22.5396 22.8947 23.0587 23.2063 23.4592 23.6553 23.8864 24.0370 24.0781 24.3168 24.7306 24.9247 25.0945 25.3505 25.5235 25.7078 25.9992 26.2804 26.3861 26.4665 26.6344 26.8238 27.0402 27.2439 27.3588 27.6871 27.9546 27.9661 28.2843 28.4708 28.7655 28.8880 28.9816 29.3566 29.8179 29.9321 30.0576 30.1935 30.4615 30.7423 30.8688 30.9623 31.1231 31.2244 31.6123 31.8586 32.1320 32.4164 32.6184 32.7379 32.9393 33.0221 33.4790 33.5974 33.7776 33.9128 34.0849 34.2906 34.6475 35.3588 35.5083 36.4014 36.9102 37.3576 37.8659 38.7683 39.0231 39.3363 39.6711 39.8735 40.3973 40.7180 46.6850 47.1063 47.3092 47.7730 48.0502 48.0957 48.2009 48.2566 48.2791 48.3423 48.3805 48.4310 48.4427 48.4780 48.5249 48.5448 48.5653 48.5903 48.6063 48.6796 48.7091 48.7756 48.8115 48.8283 48.8519 48.8948 48.9288 48.9450 48.9642 49.0225 49.0711 49.0911 49.1647 49.2003 49.3488 49.4938 49.6012 50.0628 50.4289 50.7051 50.8031 51.0588 51.3871 52.3985 52.8388 52.9301 53.1071 53.2599 53.6958 53.8903 54.1931 54.3648 54.4939 54.5816 54.7514 55.1514 55.2655 55.9499 56.2391 57.0839 67.2994 67.9105 68.0223 68.2266 68.8485 69.1737 69.2128 69.3043 69.7629 70.0177 70.2008 70.3343 70.9743 71.6653 72.9515 73.2495 73.4355 73.7242 74.1007 74.1278 74.5105 74.5308 74.7044 74.8698 74.9930 75.2170 75.3182 75.6733 75.9589 76.2870 687.3470 688.3595 689.2787 689.6754 691.3233 691.9661 693.8469 694.1413 694.5667 694.6491 695.5959 695.9041 696.0856 696.5754 697.4960 -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 -0.905851 0.465039 0.456366 -0.947520 0.447332 -0.938634 0.447098 0.443983 0.453427 -0.888180 0.472028 -0.906095 0.461440 -0.938222 0.450344 0.456933 -0.927356 0.452816 0.459767 -0.937891 0.454914 0.455458 -0.901568 0.468112 0.472287 -0.948992 0.450154 0.450339 -0.930019 0.461774 0.463522 -0.901762 0.471003 0.470496 -0.941038 0.470191 0.461634 -0.901364 0.471529 0.466605 -0.901842 0.467033 0.459770 0.477562 0.457381 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 8.9059 0.5350 0.5436 8.9475 0.5527 8.9386 0.5529 0.5560 0.5466 8.8882 0.5280 8.9061 0.5386 8.9382 0.5497 0.5431 8.9274 0.5472 0.5402 8.9379 0.5451 0.5445 8.9016 0.5319 0.5277 8.9490 0.5498 0.5497 8.9300 0.5382 0.5365 8.9018 0.5290 0.5295 8.9410 0.5298 0.5384 8.9014 0.5285 0.5334 8.9018 0.5330 0.5402 0.5224 0.5426 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 -0.9059 0.4650 0.4564 -0.9475 0.4473 -0.9386 0.4471 0.4440 0.4534 -0.8882 0.4720 -0.9061 0.4614 -0.9382 0.4503 0.4569 -0.9274 0.4528 0.4598 -0.9379 0.4549 0.4555 -0.9016 0.4681 0.4723 -0.9490 0.4502 0.4503 -0.9300 0.4618 0.4635 -0.9018 0.4710 0.4705 -0.9410 0.4702 0.4616 -0.9014 0.4715 0.4666 -0.9018 0.4670 0.4598 0.4776 0.4574 1.6343 0.8038 0.8091 1.5870 0.8236 1.5976 0.8285 0.8305 0.8083 1.6918 0.7625 1.6804 0.8088 1.6097 0.8172 0.8149 1.6210 0.8108 0.8103 1.6107 0.8135 0.8147 1.6836 0.7654 0.8037 1.5921 0.8275 0.8196 1.6717 0.8173 0.8105 1.6866 0.7640 0.8038 1.6451 0.8034 0.8172 1.6741 0.7986 0.7679 1.6817 0.7679 0.7733 0.7912 0.8117 1.6343 0.8038 0.8091 1.5870 0.8236 1.5976 0.8285 0.8305 0.8083 1.6918 0.7625 1.6804 0.8088 1.6097 0.8172 0.8149 1.6210 0.8108 0.8103 1.6107 0.8135 0.8147 1.6836 0.7654 0.8037 1.5921 0.8275 0.8196 1.6717 0.8173 0.8105 1.6866 0.7640 0.8038 1.6451 0.8034 0.8172 1.6741 0.7986 0.7679 1.6817 0.7679 0.7733 0.7912 0.8117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1439 0.7749 0.6873 0.6743 0.1258 0.6949 0.1039 0.7004 0.6832 0.1573 0.1230 0.6849 0.1480 0.7205 0.7608 0.1101 0.1140 0.6849 0.1232 0.1243 0.7057 0.6822 0.1774 0.1307 0.7180 0.6887 0.1716 0.1214 0.6988 0.6914 0.1784 0.1210 0.7637 0.6290 0.6701 0.6908 0.1837 0.1287 0.6368 0.6500 0.1394 0.1510 0.7607 0.6175 0.1490 0.6491 0.6361 0.1494 0.6502 0.7657 0.7653 0.6351 0 6 0 42 0 44 1 9 1 11 2 11 2 28 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 13 14 13 15 13 29 15 22 16 17 16 18 16 24 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 -0.021374602 -1144.218773808593 -2.34867 -0.50191 -2.85058 1.37015 0.17174 1.54189 0.80928 0.23601 1.04529 3.40527 8.65550 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:2.8494,3.4847,-1.3379;-1.2301,2.9394,.6536;.4263,2.0989,-.3384;3.4319,-.4753,.4149;2.9513,.0622,1.0696;2.6693,.7672,-1.9728;2.7992,1.7188,-1.7892;3.2393,-.037,-.4388;1.7312,.6187,-1.7859;-2.1971,2.8287,.7291;-2.5531,3.7114,.8697;.6002,2.855,.2499;1.0508,2.436,1.0089;-2.6115,1.1463,-1.5437;-2.592,1.8217,-.8437;-3.0364,.3745,-1.1181;-1.9218,-3.1282,-.5669;-1.3085,-2.8692,-1.2714;-1.3472,-3.1929,.219;-2.8069,.4405,2.1101;-2.6785,1.3229,1.7174;-3.1797,-.0936,1.3833;-3.557,-1.0424,-.144;-4.4533,-1.3618,-.2858;-2.9626,-1.818,-.3008;2.1421,-2.8711,-.0525;2.5938,-2.0259,.164;1.6264,-2.673,-.8572;-.0794,.3114,-1.0437;-.9844,.6068,-1.3073;-.1624,.0294,-.1041;-.0203,-3.0625,1.485;.1129,-3.6389,2.2439;.8346,-3.0561,.9795;-.2741,-.3737,1.6216;-.2224,-1.3517,1.6865;-1.1863,-.1097,1.8878;.3625,-2.1758,-2.105;.2103,-1.2555,-1.7985;.6721,-2.0951,-3.0131;1.8446,1.1489,2.1086;2.0238,1.2902,3.0431;2.5082,3.9334,-2.1179;1.0562,.5576,2.067;2.0747,3.4035,-.7502; 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 1473.0825137565 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 3.142e-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 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8494,3.4847,-1.3379;-1.2301,2.9394,.6536;.4263,2.0989,-.3384;3.4319,-.4753,.4149;2.9513,.0622,1.0696;2.6693,.7672,-1.9728;2.7992,1.7188,-1.7892;3.2393,-.037,-.4388;1.7312,.6187,-1.7859;-2.1971,2.8287,.7291;-2.5531,3.7114,.8697;.6002,2.855,.2499;1.0508,2.436,1.0089;-2.6115,1.1463,-1.5437;-2.592,1.8217,-.8437;-3.0364,.3745,-1.1181;-1.9218,-3.1282,-.5669;-1.3085,-2.8692,-1.2714;-1.3472,-3.1929,.219;-2.8069,.4405,2.1101;-2.6785,1.3229,1.7174;-3.1797,-.0936,1.3833;-3.557,-1.0424,-.144;-4.4533,-1.3618,-.2858;-2.9626,-1.818,-.3008;2.1421,-2.8711,-.0525;2.5938,-2.0259,.164;1.6264,-2.673,-.8572;-.0794,.3114,-1.0437;-.9844,.6068,-1.3073;-.1624,.0294,-.1041;-.0203,-3.0625,1.485;.1129,-3.6389,2.2439;.8346,-3.0561,.9795;-.2741,-.3737,1.6216;-.2224,-1.3517,1.6865;-1.1863,-.1097,1.8878;.3625,-2.1758,-2.105;.2103,-1.2555,-1.7985;.6721,-2.0951,-3.0131;1.8446,1.1489,2.1086;2.0238,1.2902,3.0431;2.5082,3.9334,-2.1179;1.0562,.5576,2.067;2.0747,3.4035,-.7502; 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 3215 GEPOL Volume 1717.5155 GEPOL Surface-area 1303.9787 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34701198 1473.08251376 -2617.42952573 -4515.07315211 1897.64362638 -0.10180761 -2281.39600581 1137.04899383 2.00641838 74.999718312426 74.999718312426 149.999436624853 -75.155090929320 -6.712506742407 -81.867597671727 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 -0.9058 0.4651 0.4562 -0.9477 0.4473 -0.9386 0.4469 0.4442 0.4536 -0.8881 0.4719 -0.9061 0.4615 -0.9382 0.4505 0.4569 -0.9276 0.4527 0.4596 -0.9378 0.4550 0.4555 -0.9016 0.4681 0.4722 -0.9493 0.4503 0.4506 -0.9304 0.4620 0.4636 -0.9019 0.4709 0.4706 -0.9411 0.4702 0.4618 -0.9011 0.4717 0.4666 -0.9018 0.4671 0.4597 0.4776 0.4572 1.6341 0.8038 0.8091 1.5870 0.8237 1.5981 0.8284 0.8304 0.8082 1.6918 0.7626 1.6804 0.8089 1.6099 0.8171 0.8149 1.6208 0.8112 0.8103 1.6109 0.8133 0.8146 1.6835 0.7654 0.8037 1.5920 0.8274 0.8193 1.6714 0.8171 0.8103 1.6864 0.7641 0.8037 1.6452 0.8035 0.8170 1.6750 0.7984 0.7679 1.6821 0.7678 0.7733 0.7910 0.8119 1.6341 0.8038 0.8091 1.5870 0.8237 1.5981 0.8284 0.8304 0.8082 1.6918 0.7626 1.6804 0.8089 1.6099 0.8171 0.8149 1.6208 0.8112 0.8103 1.6109 0.8133 0.8146 1.6835 0.7654 0.8037 1.5920 0.8274 0.8193 1.6714 0.8171 0.8103 1.6864 0.7641 0.8037 1.6452 0.8035 0.8170 1.6750 0.7984 0.7679 1.6821 0.7678 0.7733 0.7910 0.8119 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1434 0.7749 0.6876 0.6743 0.1259 0.6956 0.1031 0.7006 0.6826 0.1576 0.1229 0.6854 0.1486 0.7198 0.7610 0.1104 0.1137 0.6843 0.1230 0.1251 0.7053 0.6823 0.1778 0.1306 0.7170 0.6892 0.1717 0.1210 0.6989 0.6912 0.1785 0.1211 0.7637 0.6289 0.6698 0.6907 0.1840 0.1286 0.6363 0.6495 0.1399 0.1514 0.7608 0.6171 0.1494 0.6487 0.6358 0.1495 0.6495 0.7658 0.7652 0.6348 0 6 0 42 0 44 1 9 1 11 2 11 2 28 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 13 14 13 15 13 29 15 22 16 17 16 18 16 24 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 -0.021391996 -1144.218854311332 -2.37171 -0.50226 -2.87397 1.36525 0.17318 1.53844 0.80596 0.23357 1.03953 3.42156 8.69692 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:2.8541,3.4896,-1.3316;-1.2289,2.9395,.656;.4274,2.1079,-.3384;3.4298,-.4808,.4157;2.9485,.0566,1.0696;2.669,.7653,-1.9595;2.8018,1.7166,-1.7766;3.2369,-.0425,-.4374;1.7277,.6242,-1.773;-2.1952,2.8268,.7284;-2.5521,3.7093,.8635;.6004,2.8607,.2534;1.0513,2.4358,1.0092;-2.6075,1.1407,-1.5372;-2.5872,1.8149,-.8359;-3.0364,.3703,-1.113;-1.9174,-3.1227,-.57;-1.2997,-2.8558,-1.2685;-1.3462,-3.1901,.2187;-2.8046,.4357,2.105;-2.6787,1.318,1.7117;-3.1806,-.0976,1.3789;-3.5649,-1.0478,-.1432;-4.4591,-1.3714,-.2863;-2.9651,-1.8198,-.3015;2.1403,-2.8728,-.0549;2.5915,-2.0265,.1595;1.6261,-2.6745,-.861;-.0753,.3116,-1.0489;-.9816,.6072,-1.3089;-.1569,.0305,-.1083;-.0154,-3.058,1.4858;.1199,-3.6267,2.2495;.8377,-3.0545,.9772;-.2718,-.3705,1.6124;-.2183,-1.3487,1.6797;-1.1844,-.1083,1.8781;.3591,-2.1751,-2.0988;.2116,-1.2518,-1.798;.6334,-2.1043,-3.0188;1.8435,1.1542,2.1029;2.0182,1.2992,3.0385;2.507,3.9193,-2.1192;1.0565,.5596,2.0629;2.0815,3.4072,-.742; 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 1474.0902414644 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 3.133e-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 0.016 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:2.8541,3.4896,-1.3316;-1.2289,2.9395,.656;.4274,2.1079,-.3384;3.4298,-.4808,.4157;2.9485,.0566,1.0696;2.669,.7653,-1.9595;2.8018,1.7166,-1.7766;3.2369,-.0425,-.4374;1.7277,.6242,-1.773;-2.1952,2.8268,.7284;-2.5521,3.7093,.8635;.6004,2.8607,.2534;1.0513,2.4358,1.0092;-2.6075,1.1407,-1.5372;-2.5872,1.8149,-.8359;-3.0364,.3703,-1.113;-1.9174,-3.1227,-.57;-1.2997,-2.8558,-1.2685;-1.3462,-3.1901,.2187;-2.8046,.4357,2.105;-2.6787,1.318,1.7117;-3.1806,-.0976,1.3789;-3.5649,-1.0478,-.1432;-4.4591,-1.3714,-.2863;-2.9651,-1.8198,-.3015;2.1403,-2.8728,-.0549;2.5915,-2.0265,.1595;1.6261,-2.6745,-.861;-.0753,.3116,-1.0489;-.9816,.6072,-1.3089;-.1569,.0305,-.1083;-.0154,-3.058,1.4858;.1199,-3.6267,2.2495;.8377,-3.0545,.9772;-.2718,-.3705,1.6124;-.2183,-1.3487,1.6797;-1.1844,-.1083,1.8781;.3591,-2.1751,-2.0988;.2116,-1.2518,-1.798;.6334,-2.1043,-3.0188;1.8435,1.1542,2.1029;2.0182,1.2992,3.0385;2.507,3.9193,-2.1192;1.0565,.5596,2.0629;2.0815,3.4072,-.742; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3212 GEPOL Volume 1716.1779 GEPOL Surface-area 1301.9427 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34746541 1474.09024146 -2618.43770687 -4517.06951606 1898.63180919 -0.10203181 -2281.40268199 1137.05521659 2.00641328 74.999710313162 74.999710313162 149.999420626324 -75.155814562348 -6.713065191440 -81.868879753788 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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48.8997 48.9257 48.9489 48.9702 49.0175 49.0766 49.0925 49.1826 49.1999 49.3609 49.4768 49.5950 50.0683 50.4261 50.7082 50.7917 51.0561 51.3893 52.4151 52.8271 52.9410 53.1127 53.2746 53.7123 53.8860 54.2394 54.3667 54.4799 54.5633 54.7771 55.1323 55.2679 55.9525 56.2073 57.0366 67.3179 67.9194 68.0340 68.2720 68.8809 69.2043 69.2613 69.3701 69.8136 70.1008 70.2182 70.4020 71.0682 71.7430 72.9972 73.3319 73.4821 73.7692 74.0769 74.1360 74.4887 74.6256 74.7352 74.8060 75.0927 75.2097 75.3772 75.7749 76.0400 76.2523 687.3804 688.3837 689.3084 689.7193 691.3398 691.9829 693.9322 694.1291 694.6016 694.6979 695.6305 695.9343 696.1300 696.6390 697.5621 -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 -0.905791 0.465204 0.455908 -0.948003 0.447035 -0.938464 0.446544 0.444750 0.454123 -0.888189 0.471992 -0.906148 0.461612 -0.938383 0.450802 0.456850 -0.928411 0.452630 0.459190 -0.937829 0.455148 0.455627 -0.901836 0.468161 0.472251 -0.949526 0.450366 0.451017 -0.931210 0.462333 0.463924 -0.902334 0.470708 0.470761 -0.941361 0.470242 0.461978 -0.900818 0.472313 0.466759 -0.901537 0.467117 0.459682 0.477764 0.457049 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 8.9058 0.5348 0.5441 8.9480 0.5530 8.9385 0.5535 0.5553 0.5459 8.8882 0.5280 8.9061 0.5384 8.9384 0.5492 0.5431 8.9284 0.5474 0.5408 8.9378 0.5449 0.5444 8.9018 0.5318 0.5277 8.9495 0.5496 0.5490 8.9312 0.5377 0.5361 8.9023 0.5293 0.5292 8.9414 0.5298 0.5380 8.9008 0.5277 0.5332 8.9015 0.5329 0.5403 0.5222 0.5430 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 -0.9058 0.4652 0.4559 -0.9480 0.4470 -0.9385 0.4465 0.4447 0.4541 -0.8882 0.4720 -0.9061 0.4616 -0.9384 0.4508 0.4569 -0.9284 0.4526 0.4592 -0.9378 0.4551 0.4556 -0.9018 0.4682 0.4723 -0.9495 0.4504 0.4510 -0.9312 0.4623 0.4639 -0.9023 0.4707 0.4708 -0.9414 0.4702 0.4620 -0.9008 0.4723 0.4668 -0.9015 0.4671 0.4597 0.4778 0.4570 1.6338 0.8038 0.8091 1.5869 0.8238 1.5989 0.8286 0.8301 0.8080 1.6919 0.7625 1.6804 0.8090 1.6100 0.8169 0.8149 1.6200 0.8121 0.8105 1.6111 0.8131 0.8146 1.6832 0.7654 0.8037 1.5921 0.8273 0.8188 1.6709 0.8168 0.8100 1.6857 0.7643 0.8037 1.6452 0.8035 0.8170 1.6765 0.7978 0.7678 1.6828 0.7678 0.7733 0.7906 0.8122 1.6338 0.8038 0.8091 1.5869 0.8238 1.5989 0.8286 0.8301 0.8080 1.6919 0.7625 1.6804 0.8090 1.6100 0.8169 0.8149 1.6200 0.8121 0.8105 1.6111 0.8131 0.8146 1.6832 0.7654 0.8037 1.5921 0.8273 0.8188 1.6709 0.8168 0.8100 1.6857 0.7643 0.8037 1.6452 0.8035 0.8170 1.6765 0.7978 0.7678 1.6828 0.7678 0.7733 0.7906 0.8122 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1428 0.7749 0.6881 0.6741 0.1261 0.6972 0.1015 0.7012 0.6810 0.1583 0.1224 0.6862 0.1500 0.7179 0.7610 0.1111 0.1132 0.6829 0.1227 0.1267 0.7044 0.6825 0.1784 0.1305 0.7145 0.6902 0.1721 0.1203 0.6991 0.6909 0.1789 0.1214 0.7636 0.6284 0.6690 0.6905 0.1848 0.1282 0.6354 0.6484 0.1411 0.1522 0.7609 0.6162 0.1502 0.6479 0.6353 0.1497 0.6477 0.7657 0.7652 0.6344 0 6 0 42 0 44 1 9 1 11 2 11 2 28 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 13 14 13 15 13 29 15 22 16 17 16 18 16 24 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 -0.021430066 -1144.218934483172 -2.40268 -0.50044 -2.90311 1.35616 0.17790 1.53406 0.78814 0.22894 1.01708 3.43742 8.73723 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:2.8574,3.4915,-1.328;-1.2278,2.9395,.6567;.4293,2.1171,-.3387;3.4267,-.4877,.4162;2.9486,.0506,1.0715;2.667,.7636,-1.9499;2.8042,1.7136,-1.7644;3.2353,-.0452,-.4358;1.7252,.627,-1.7611;-2.1942,2.8249,.7284;-2.553,3.7076,.8584;.6016,2.8664,.2575;1.0524,2.4362,1.0111;-2.6041,1.1369,-1.5322;-2.5839,1.8101,-.8295;-3.0341,.3661,-1.1097;-1.9133,-3.1171,-.5719;-1.2909,-2.8466,-1.2659;-1.346,-3.1862,.2192;-2.8031,.4309,2.1009;-2.6789,1.3137,1.7082;-3.1809,-.102,1.3752;-3.5698,-1.0524,-.1433;-4.4632,-1.3786,-.2867;-2.9675,-1.8224,-.3014;2.1385,-2.8763,-.0595;2.5908,-2.0306,.1569;1.6236,-2.6747,-.8645;-.0712,.3124,-1.0535;-.9791,.6066,-1.3113;-.1508,.0334,-.1117;-.0112,-3.0542,1.4866;.1268,-3.6167,2.2545;.8413,-3.0508,.9762;-.2694,-.3684,1.6044;-.2134,-1.3467,1.6728;-1.183,-.1087,1.8701;.3498,-2.1749,-2.0957;.2076,-1.2494,-1.7977;.6061,-2.1112,-3.0212;1.8424,1.1582,2.0987;2.0127,1.306,3.0346;2.5081,3.9118,-2.1197;1.0536,.5656,2.058;2.0856,3.4117,-.7373; 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 1474.9041621929 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 3.123e-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:2.8574,3.4915,-1.328;-1.2278,2.9395,.6567;.4293,2.1171,-.3387;3.4267,-.4877,.4162;2.9486,.0506,1.0715;2.667,.7636,-1.9499;2.8042,1.7136,-1.7644;3.2353,-.0452,-.4358;1.7252,.627,-1.7611;-2.1942,2.8249,.7284;-2.553,3.7076,.8584;.6016,2.8664,.2575;1.0524,2.4362,1.0111;-2.6041,1.1369,-1.5322;-2.5839,1.8101,-.8295;-3.0341,.3661,-1.1097;-1.9133,-3.1171,-.5719;-1.2909,-2.8466,-1.2659;-1.346,-3.1862,.2192;-2.8031,.4309,2.1009;-2.6789,1.3137,1.7082;-3.1809,-.102,1.3752;-3.5698,-1.0524,-.1433;-4.4632,-1.3786,-.2867;-2.9675,-1.8224,-.3014;2.1385,-2.8763,-.0595;2.5908,-2.0306,.1569;1.6236,-2.6747,-.8645;-.0712,.3124,-1.0535;-.9791,.6066,-1.3113;-.1508,.0334,-.1117;-.0112,-3.0542,1.4866;.1268,-3.6167,2.2545;.8413,-3.0508,.9762;-.2694,-.3684,1.6044;-.2134,-1.3467,1.6728;-1.183,-.1087,1.8701;.3498,-2.1749,-2.0957;.2076,-1.2494,-1.7977;.6061,-2.1112,-3.0212;1.8424,1.1582,2.0987;2.0127,1.306,3.0346;2.5081,3.9118,-2.1197;1.0536,.5656,2.058;2.0856,3.4117,-.7373; 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 3205 GEPOL Volume 1715.1498 GEPOL Surface-area 1300.3645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34782889 1474.90416219 -2619.25199108 -4518.68842111 1899.43643003 -0.10210806 -2281.40284354 1137.05501465 2.00641377 74.999706157403 74.999706157403 149.999412314806 -75.155846532356 -6.713489350976 -81.869335883332 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 -0.9057 0.4653 0.4557 -0.9481 0.4469 -0.9387 0.4464 0.4451 0.4546 -0.8882 0.4721 -0.9062 0.4618 -0.9386 0.4510 0.4568 -0.9294 0.4528 0.4588 -0.9378 0.4552 0.4557 -0.9021 0.4682 0.4724 -0.9495 0.4507 0.4512 -0.9318 0.4626 0.4642 -0.9027 0.4706 0.4708 -0.9416 0.4703 0.4620 -0.9006 0.4727 0.4670 -0.9014 0.4671 0.4596 0.4779 0.4569 1.6338 0.8037 0.8089 1.5870 0.8238 1.5991 0.8287 0.8298 0.8080 1.6920 0.7624 1.6803 0.8091 1.6100 0.8169 0.8150 1.6190 0.8128 0.8106 1.6112 0.8129 0.8145 1.6829 0.7654 0.8035 1.5924 0.8270 0.8185 1.6706 0.8165 0.8097 1.6850 0.7644 0.8036 1.6450 0.8035 0.8169 1.6779 0.7974 0.7676 1.6833 0.7678 0.7734 0.7904 0.8123 1.6338 0.8037 0.8089 1.5870 0.8238 1.5991 0.8287 0.8298 0.8080 1.6920 0.7624 1.6803 0.8091 1.6100 0.8169 0.8150 1.6190 0.8128 0.8106 1.6112 0.8129 0.8145 1.6829 0.7654 0.8035 1.5924 0.8270 0.8185 1.6706 0.8165 0.8097 1.6850 0.7644 0.8036 1.6450 0.8035 0.8169 1.6779 0.7974 0.7676 1.6833 0.7678 0.7734 0.7904 0.8123 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1424 0.7749 0.6886 0.6738 0.1263 0.6986 0.7019 0.6797 0.1589 0.1216 0.6867 0.1511 0.7162 0.7609 0.1118 0.1129 0.6815 0.1224 0.1281 0.7035 0.6825 0.1790 0.1304 0.7116 0.6912 0.1725 0.1019 0.1195 0.6992 0.6904 0.1792 0.1217 0.7636 0.6279 0.6682 0.6908 0.1855 0.1276 0.6345 0.6474 0.1423 0.1529 0.7609 0.6154 0.1510 0.6470 0.6349 0.1500 0.6460 0.7654 0.7653 0.6339 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 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 -0.021460004 -1144.218983344040 -2.41015 -0.49526 -2.90540 1.36426 0.18329 1.54755 0.79007 0.22585 1.01592 3.44505 8.75662 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:2.8795,3.5067,-1.3059;-1.2215,2.9403,.6665;.4406,2.1769,-.342;3.4134,-.5276,.4236;2.9468,.0129,1.0846;2.657,.7554,-1.885;2.8162,1.7005,-1.6968;3.2237,-.069,-.4247;1.7101,.6441,-1.6956;-2.1883,2.8131,.7285;-2.5617,3.6962,.8247;.6072,2.9027,.2832;1.0602,2.4413,1.0219;-2.584,1.1144,-1.5038;-2.5613,1.7833,-.7951;-3.0237,.3442,-1.0907;-1.887,-3.0855,-.5829;-1.2346,-2.7921,-1.2475;-1.3475,-3.1656,.225;-2.7935,.401,2.0768;-2.6825,1.2877,1.6888;-3.1833,-.1297,1.3549;-3.5955,-1.08,-.1439;-4.4836,-1.4212,-.2901;-2.9772,-1.8368,-.3081;2.1309,-2.8955,-.0853;2.5821,-2.0496,.1405;1.6119,-2.6848,-.8855;-.0465,.3184,-1.0813;-.9624,.6082,-1.3263;-.1156,.0506,-.133;.0158,-3.0304,1.4942;.1734,-3.5521,2.2894;.858,-3.0454,.9613;-.2545,-.356,1.5565;-.1857,-1.3345,1.6315;-1.1726,-.1086,1.8242;.2935,-2.172,-2.0733;.1846,-1.2308,-1.7979;.4238,-2.1571,-3.0388;1.832,1.1866,2.0764;1.9736,1.3511,3.0145;2.5137,3.8624,-2.1249;1.0479,.587,2.0263;2.1119,3.4399,-.7091; 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 1479.4317817543 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 3.069e-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:2.8795,3.5067,-1.3059;-1.2215,2.9403,.6665;.4406,2.1769,-.342;3.4134,-.5276,.4236;2.9468,.0129,1.0846;2.657,.7554,-1.885;2.8162,1.7005,-1.6968;3.2237,-.069,-.4247;1.7101,.6441,-1.6956;-2.1883,2.8131,.7285;-2.5617,3.6962,.8247;.6072,2.9027,.2832;1.0602,2.4413,1.0219;-2.584,1.1144,-1.5038;-2.5613,1.7833,-.7951;-3.0237,.3442,-1.0907;-1.887,-3.0855,-.5829;-1.2346,-2.7921,-1.2475;-1.3475,-3.1656,.225;-2.7935,.401,2.0768;-2.6825,1.2877,1.6888;-3.1833,-.1297,1.3549;-3.5955,-1.08,-.1439;-4.4836,-1.4212,-.2901;-2.9772,-1.8368,-.3081;2.1309,-2.8955,-.0853;2.5821,-2.0496,.1405;1.6119,-2.6848,-.8855;-.0465,.3184,-1.0813;-.9624,.6082,-1.3263;-.1156,.0506,-.133;.0158,-3.0304,1.4942;.1734,-3.5521,2.2894;.858,-3.0454,.9613;-.2545,-.356,1.5565;-.1857,-1.3345,1.6315;-1.1726,-.1086,1.8242;.2935,-2.172,-2.0733;.1846,-1.2308,-1.7979;.4238,-2.1571,-3.0388;1.832,1.1866,2.0764;1.9736,1.3511,3.0145;2.5137,3.8624,-2.1249;1.0479,.587,2.0263;2.1119,3.4399,-.7091; 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 3203 GEPOL Volume 1710.4389 GEPOL Surface-area 1293.1797 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34927443 1479.43178175 -2623.78105618 -4527.74772821 1903.96667203 -0.10288087 -2281.36291929 1137.01364486 2.00645166 74.999669091963 74.999669091963 149.999338183927 -75.150725492527 -6.715584210822 -81.866309703349 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 -0.9047 0.4656 0.4543 -0.9483 0.4458 -0.9406 0.4455 0.4475 0.4579 -0.8884 0.4725 -0.9065 0.4629 -0.9397 0.4523 0.4566 -0.9362 0.4543 0.4565 -0.9379 0.4558 0.4565 -0.9037 0.4680 0.4728 -0.9488 0.4521 0.4522 -0.9355 0.4645 0.4661 -0.9047 0.4700 0.4707 -0.9434 0.4709 0.4623 -0.8999 0.4757 0.4688 -0.9014 0.4673 0.4594 0.4789 0.4560 1.6339 0.8037 0.8080 1.5881 0.8236 1.5998 0.8291 0.8279 0.8068 1.6925 0.7621 1.6794 0.8093 1.6098 0.8164 0.8155 1.6117 0.8160 0.8115 1.6119 0.8118 0.8143 1.6808 0.7658 0.8031 1.5946 0.8257 0.8165 1.6685 0.8147 0.8077 1.6815 0.7650 0.8035 1.6440 0.8037 0.8167 1.6853 0.7944 0.7664 1.6848 0.7676 0.7736 0.7892 0.8131 1.6339 0.8037 0.8080 1.5881 0.8236 1.5998 0.8291 0.8279 0.8068 1.6925 0.7621 1.6794 0.8093 1.6098 0.8164 0.8155 1.6117 0.8160 0.8115 1.6119 0.8118 0.8143 1.6808 0.7658 0.8031 1.5946 0.8257 0.8165 1.6685 0.8147 0.8077 1.6815 0.7650 0.8035 1.6440 0.8037 0.8167 1.6853 0.7944 0.7664 1.6848 0.7676 0.7736 0.7892 0.8131 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1399 0.7749 0.6913 0.6723 0.1277 0.7069 0.7069 0.6713 0.1620 0.1162 0.6893 0.1576 0.7055 0.7605 0.1158 0.1106 0.6727 0.1205 0.1372 0.6984 0.6830 0.1819 0.1299 0.6923 0.6977 0.1754 0.1245 0.1140 0.7000 0.6880 0.1809 0.1236 0.7636 0.6244 0.6635 0.6933 0.1890 0.1230 0.6295 0.6418 0.1494 0.1564 0.7612 0.6115 0.1562 0.6417 0.6330 0.1513 0.6354 0.7634 0.7652 0.6311 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 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 -0.021625944 -1144.218739709629 -2.49280 -0.46108 -2.95388 1.37085 0.21252 1.58338 0.74288 0.20485 0.94774 3.48291 8.85286 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:2.8659,3.496,-1.321;-1.2257,2.94,.6618;.4336,2.1407,-.3402;3.4228,-.5034,.42;2.9484,.0351,1.0774;2.6635,.7611,-1.9248;2.807,1.7102,-1.7428;3.2296,-.0567,-.4312;1.72,.6316,-1.7392;-2.1925,2.8206,.7285;-2.5578,3.7031,.8455;.6035,2.8809,.2671;1.0551,2.44,1.0156;-2.5971,1.1294,-1.5231;-2.5749,1.8014,-.8185;-3.0297,.3587,-1.1037;-1.9042,-3.1066,-.5744;-1.2707,-2.8309,-1.2587;-1.3477,-3.1794,.2227;-2.7996,.4194,2.0929;-2.68,1.3039,1.7026;-3.1809,-.1131,1.3686;-3.5768,-1.0623,-.1439;-4.4686,-1.3933,-.2879;-2.9694,-1.8277,-.3052;2.1348,-2.8838,-.0712;2.5865,-2.0381,.1494;1.6158,-2.6795,-.8725;-.0626,.314,-1.0639;-.9724,.6095,-1.3172;-.1385,.0402,-.1196;-.0005,-3.0455,1.4909;.1466,-3.5922,2.2687;.8471,-3.0508,.9703;-.2636,-.3643,1.5872;-.203,-1.3426,1.6577;-1.1787,-.1088,1.8539;.3206,-2.1741,-2.0919;.1941,-1.2436,-1.7984;.5512,-2.1244,-3.0217;1.8372,1.1701,2.0917;1.996,1.3242,3.0281;2.5125,3.8972,-2.1202;1.0535,.5713,2.0452;2.0949,3.4231,-.7285; 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 1476.4385413698 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 3.104e-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:2.8659,3.496,-1.321;-1.2257,2.94,.6618;.4336,2.1407,-.3402;3.4228,-.5034,.42;2.9484,.0351,1.0774;2.6635,.7611,-1.9248;2.807,1.7102,-1.7428;3.2296,-.0567,-.4312;1.72,.6316,-1.7392;-2.1925,2.8206,.7285;-2.5578,3.7031,.8455;.6035,2.8809,.2671;1.0551,2.44,1.0156;-2.5971,1.1294,-1.5231;-2.5749,1.8014,-.8185;-3.0297,.3587,-1.1037;-1.9042,-3.1066,-.5744;-1.2707,-2.8309,-1.2587;-1.3477,-3.1794,.2227;-2.7996,.4194,2.0929;-2.68,1.3039,1.7026;-3.1809,-.1131,1.3686;-3.5768,-1.0623,-.1439;-4.4686,-1.3933,-.2879;-2.9694,-1.8277,-.3052;2.1348,-2.8838,-.0712;2.5865,-2.0381,.1494;1.6158,-2.6795,-.8725;-.0626,.314,-1.0639;-.9724,.6095,-1.3172;-.1385,.0402,-.1196;-.0005,-3.0455,1.4909;.1466,-3.5922,2.2687;.8471,-3.0508,.9703;-.2636,-.3643,1.5872;-.203,-1.3426,1.6577;-1.1787,-.1088,1.8539;.3206,-2.1741,-2.0919;.1941,-1.2436,-1.7984;.5512,-2.1244,-3.0217;1.8372,1.1701,2.0917;1.996,1.3242,3.0281;2.5125,3.8972,-2.1202;1.0535,.5713,2.0452;2.0949,3.4231,-.7285; 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 3200 GEPOL Volume 1713.3233 GEPOL Surface-area 1297.7319 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34840700 1476.43854137 -2620.78694837 -4521.74757546 1900.96062709 -0.10213381 -2281.41729236 1137.06888536 2.00640201 74.999691827172 74.999691827172 149.999383654344 -75.157465913930 -6.714381295908 -81.871847209839 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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0.462299 -0.938991 0.451442 0.456714 -0.931873 0.453797 0.458100 -0.937856 0.455399 0.456053 -0.902774 0.468057 0.472665 -0.948905 0.451248 0.451392 -0.933180 0.463238 0.464866 -0.903426 0.470413 0.470776 -0.942391 0.470611 0.462094 -0.901075 0.473727 0.467639 -0.901605 0.467134 0.459657 0.478252 0.456609 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 8.9052 0.5346 0.5448 8.9480 0.5535 8.9396 0.5537 0.5540 0.5442 8.8883 0.5277 8.9063 0.5377 8.9390 0.5486 0.5433 8.9319 0.5462 0.5419 8.9379 0.5446 0.5439 8.9028 0.5319 0.5273 8.9489 0.5488 0.5486 8.9332 0.5368 0.5351 8.9034 0.5296 0.5292 8.9424 0.5294 0.5379 8.9011 0.5263 0.5324 8.9016 0.5329 0.5403 0.5217 0.5434 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 -0.9052 0.4654 0.4552 -0.9480 0.4465 -0.9396 0.4463 0.4460 0.4558 -0.8883 0.4723 -0.9063 0.4623 -0.9390 0.4514 0.4567 -0.9319 0.4538 0.4581 -0.9379 0.4554 0.4561 -0.9028 0.4681 0.4727 -0.9489 0.4512 0.4514 -0.9332 0.4632 0.4649 -0.9034 0.4704 0.4708 -0.9424 0.4706 0.4621 -0.9011 0.4737 0.4676 -0.9016 0.4671 0.4597 0.4783 0.4566 1.6341 0.8037 0.8086 1.5876 0.8237 1.5992 0.8288 0.8291 0.8076 1.6922 0.7623 1.6799 0.8092 1.6099 0.8168 0.8152 1.6166 0.8137 0.8108 1.6114 0.8125 0.8145 1.6821 0.7656 0.8033 1.5934 0.8265 0.8178 1.6697 0.8159 0.8091 1.6838 0.7646 0.8035 1.6445 0.8036 0.8169 1.6797 0.7966 0.7671 1.6834 0.7678 0.7733 0.7901 0.8125 1.6341 0.8037 0.8086 1.5876 0.8237 1.5992 0.8288 0.8291 0.8076 1.6922 0.7623 1.6799 0.8092 1.6099 0.8168 0.8152 1.6166 0.8137 0.8108 1.6114 0.8125 0.8145 1.6821 0.7656 0.8033 1.5934 0.8265 0.8178 1.6697 0.8159 0.8091 1.6838 0.7646 0.8035 1.6445 0.8036 0.8169 1.6797 0.7966 0.7671 1.6834 0.7678 0.7733 0.7901 0.8125 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1417 0.7749 0.6897 0.6733 0.1268 0.7020 0.7042 0.6765 0.1600 0.1192 0.6874 0.1535 0.7124 0.7607 0.1133 0.1120 0.6782 0.1216 0.1316 0.7017 0.6827 0.1800 0.1303 0.7044 0.6938 0.1737 0.1100 0.1170 0.6996 0.6895 0.1798 0.1225 0.7637 0.6264 0.6664 0.6924 0.1865 0.1252 0.6328 0.6455 0.1452 0.1542 0.7610 0.6143 0.1531 0.6449 0.6343 0.1505 0.6423 0.7647 0.7653 0.6329 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 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 -0.021514583 -1144.219039669722 -2.42125 -0.48004 -2.90130 1.36994 0.19460 1.56453 0.77715 0.21819 0.99534 3.44325 8.75205 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:2.8682,3.497,-1.3201;-1.2256,2.9412,.6635;.4341,2.1472,-.3406;3.4219,-.5078,.4204;2.9498,.0303,1.0795;2.6631,.7612,-1.9205;2.8089,1.7098,-1.7379;3.2283,-.0583,-.4295;1.7192,.6328,-1.7362;-2.1923,2.8199,.7293;-2.56,3.7019,.8416;.6039,2.8847,.2697;1.055,2.4408,1.0169;-2.596,1.1302,-1.5227;-2.5734,1.8009,-.8169;-3.028,.3584,-1.1046;-1.9028,-3.1064,-.5752;-1.267,-2.8303,-1.2575;-1.3492,-3.1803,.2236;-2.7987,.4166,2.0919;-2.68,1.3017,1.7029;-3.1799,-.1156,1.3674;-3.5757,-1.0634,-.1455;-4.4673,-1.3952,-.2891;-2.9678,-1.8289,-.3055;2.1345,-2.8868,-.0737;2.5876,-2.0422,.1479;1.6156,-2.6816,-.8744;-.0618,.3147,-1.0662;-.9721,.6095,-1.3186;-.1363,.0416,-.1216;.0015,-3.0454,1.4923;.1527,-3.5863,2.2735;.8489,-3.0493,.9716;-.2623,-.3646,1.5839;-.1998,-1.3429,1.655;-1.1779,-.1106,1.8507;.3164,-2.1727,-2.0894;.1922,-1.2405,-1.7999;.5289,-2.1289,-3.0265;1.836,1.172,2.0918;1.9905,1.3297,3.0283;2.5137,3.8945,-2.1208;1.0507,.5754,2.0434;2.0977,3.4267,-.7268; 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 1476.5050180145 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 3.101e-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:2.8682,3.497,-1.3201;-1.2256,2.9412,.6635;.4341,2.1472,-.3406;3.4219,-.5078,.4204;2.9498,.0303,1.0795;2.6631,.7612,-1.9205;2.8089,1.7098,-1.7379;3.2283,-.0583,-.4295;1.7192,.6328,-1.7362;-2.1923,2.8199,.7293;-2.56,3.7019,.8416;.6039,2.8847,.2697;1.055,2.4408,1.0169;-2.596,1.1302,-1.5227;-2.5734,1.8009,-.8169;-3.028,.3584,-1.1046;-1.9028,-3.1064,-.5752;-1.267,-2.8303,-1.2575;-1.3492,-3.1803,.2236;-2.7987,.4166,2.0919;-2.68,1.3017,1.7029;-3.1799,-.1156,1.3674;-3.5757,-1.0634,-.1455;-4.4673,-1.3952,-.2891;-2.9678,-1.8289,-.3055;2.1345,-2.8868,-.0737;2.5876,-2.0422,.1479;1.6156,-2.6816,-.8744;-.0618,.3147,-1.0662;-.9721,.6095,-1.3186;-.1363,.0416,-.1216;.0015,-3.0454,1.4923;.1527,-3.5863,2.2735;.8489,-3.0493,.9716;-.2623,-.3646,1.5839;-.1998,-1.3429,1.655;-1.1779,-.1106,1.8507;.3164,-2.1727,-2.0894;.1922,-1.2405,-1.7999;.5289,-2.1289,-3.0265;1.836,1.172,2.0918;1.9905,1.3297,3.0283;2.5137,3.8945,-2.1208;1.0507,.5754,2.0434;2.0977,3.4267,-.7268; 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 3205 GEPOL Volume 1713.3575 GEPOL Surface-area 1297.7849 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34845351 1476.50501801 -2620.85347153 -4521.88003289 1901.02656136 -0.10214729 -2281.39935627 1137.05090275 2.00641796 74.999692054789 74.999692054789 149.999384109579 -75.155969810065 -6.714360780413 -81.870330590477 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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48.9031 48.9205 48.9424 48.9685 49.0139 49.0857 49.0984 49.1848 49.1983 49.3699 49.4709 49.5768 50.0551 50.3970 50.7065 50.7823 51.0404 51.3986 52.4693 52.8082 52.9189 53.1157 53.2843 53.7137 53.8824 54.3097 54.3782 54.4582 54.5137 54.8283 55.0805 55.2516 55.9572 56.1672 56.9648 67.2345 67.9102 68.1814 68.2698 68.9582 69.2419 69.3315 69.5085 69.9367 70.1609 70.2715 70.4798 71.0433 71.8235 73.0356 73.3545 73.5180 73.8790 74.0901 74.2701 74.5595 74.7154 74.8127 74.8840 75.1529 75.3104 75.4153 75.9344 76.1663 76.3440 687.4199 688.4333 689.3160 689.8245 691.3698 691.9981 694.0508 694.1010 694.7189 694.7938 695.6840 696.0259 696.2206 696.6782 697.6734 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 -0.904890 0.465341 0.454930 -0.947719 0.446333 -0.939836 0.446279 0.446152 0.455928 -0.888245 0.472241 -0.905945 0.462197 -0.939110 0.451475 0.456720 -0.932017 0.453656 0.457956 -0.937813 0.455408 0.456083 -0.902854 0.468010 0.472640 -0.948846 0.451320 0.451345 -0.933206 0.463227 0.464857 -0.903295 0.470301 0.470609 -0.942499 0.470555 0.462089 -0.900221 0.473642 0.467503 -0.901679 0.467074 0.459640 0.478217 0.456446 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 0.5347 0.5451 8.9477 0.5537 8.9398 0.5537 0.5538 0.5441 8.8882 0.5278 8.9059 0.5378 8.9391 0.5485 0.5433 8.9320 0.5463 0.5420 8.9378 0.5446 0.5439 8.9029 0.5320 0.5274 8.9488 0.5487 0.5487 8.9332 0.5368 0.5351 8.9033 0.5297 0.5294 8.9425 0.5294 0.5379 8.9002 0.5264 0.5325 8.9017 0.5329 0.5404 0.5218 0.5436 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 0.4653 0.4549 -0.9477 0.4463 -0.9398 0.4463 0.4462 0.4559 -0.8882 0.4722 -0.9059 0.4622 -0.9391 0.4515 0.4567 -0.9320 0.4537 0.4580 -0.9378 0.4554 0.4561 -0.9029 0.4680 0.4726 -0.9488 0.4513 0.4513 -0.9332 0.4632 0.4649 -0.9033 0.4703 0.4706 -0.9425 0.4706 0.4621 -0.9002 0.4736 0.4675 -0.9017 0.4671 0.4596 0.4782 0.4564 1.6345 0.8037 0.8086 1.5879 0.8237 1.5990 0.8287 0.8290 0.8076 1.6923 0.7623 1.6802 0.8094 1.6097 0.8168 0.8152 1.6164 0.8142 0.8108 1.6115 0.8125 0.8145 1.6820 0.7656 0.8033 1.5935 0.8264 0.8179 1.6696 0.8159 0.8091 1.6838 0.7647 0.8037 1.6444 0.8037 0.8169 1.6811 0.7966 0.7672 1.6832 0.7678 0.7733 0.7901 0.8126 1.6345 0.8037 0.8086 1.5879 0.8237 1.5990 0.8287 0.8290 0.8076 1.6923 0.7623 1.6802 0.8094 1.6097 0.8168 0.8152 1.6164 0.8142 0.8108 1.6115 0.8125 0.8145 1.6820 0.7656 0.8033 1.5935 0.8264 0.8179 1.6696 0.8159 0.8091 1.6838 0.7647 0.8037 1.6444 0.8037 0.8169 1.6811 0.7966 0.7672 1.6832 0.7678 0.7733 0.7901 0.8126 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1416 0.7749 0.6901 0.6733 0.1268 0.7028 0.7048 0.6762 0.1600 0.1185 0.6873 0.1537 0.7119 0.7607 0.1136 0.1117 0.6779 0.1213 0.1320 0.7014 0.6827 0.1801 0.1302 0.7033 0.6944 0.1740 0.1117 0.1164 0.6997 0.6893 0.1798 0.1226 0.7637 0.6261 0.6663 0.6927 0.1865 0.1251 0.6327 0.6455 0.1455 0.1542 0.7611 0.6145 0.1534 0.6446 0.6343 0.1506 0.6419 0.7649 0.7653 0.6328 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 11 44 12 40 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 -0.021515032 -1144.219067810045 -2.43255 -0.47778 -2.91033 1.37589 0.19649 1.57238 0.77200 0.21566 0.98766 3.45222 8.77486 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:2.8687,3.4962,-1.3224;-1.2273,2.9419,.6625;.4337,2.1461,-.3392;3.4229,-.507,.421;2.95,.0305,1.0798;2.664,.7626,-1.9238;2.8083,1.7117,-1.7414;3.2298,-.0577,-.4289;1.7209,.6307,-1.7396;-2.1938,2.8211,.7292;-2.5611,3.7026,.8447;.603,2.8853,.2687;1.054,2.4447,1.0175;-2.5976,1.1341,-1.5264;-2.5752,1.8055,-.8215;-3.0281,.3621,-1.1071;-1.9041,-3.112,-.5741;-1.2705,-2.8364,-1.2585;-1.3494,-3.184,.224;-2.7989,.4171,2.094;-2.6795,1.3022,1.7055;-3.1782,-.1154,1.3688;-3.5694,-1.0616,-.1472;-4.4618,-1.391,-.2905;-2.9638,-1.829,-.3072;2.1361,-2.8877,-.0736;2.5877,-2.0428,.1483;1.6163,-2.6837,-.8737;-.0638,.3147,-1.0656;-.9727,.6113,-1.3194;-.1394,.0409,-.1216;.002,-3.0472,1.4949;.1541,-3.5895,2.2748;.8478,-3.0539,.9723;-.2622,-.3662,1.5867;-.201,-1.3446,1.6576;-1.1769,-.1107,1.8544;.3165,-2.1735,-2.0902;.1882,-1.2422,-1.8004;.5285,-2.1278,-3.0292;1.8337,1.1736,2.0954;1.9899,1.3297,3.0317;2.5152,3.9001,-2.1209;1.0508,.5741,2.0461;2.098,3.4256,-.7296; 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 1475.8335739778 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 3.108e-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:2.8687,3.4962,-1.3224;-1.2273,2.9419,.6625;.4337,2.1461,-.3392;3.4229,-.507,.421;2.95,.0305,1.0798;2.664,.7626,-1.9238;2.8083,1.7117,-1.7414;3.2298,-.0577,-.4289;1.7209,.6307,-1.7396;-2.1938,2.8211,.7292;-2.5611,3.7026,.8447;.603,2.8853,.2687;1.054,2.4447,1.0175;-2.5976,1.1341,-1.5264;-2.5752,1.8055,-.8215;-3.0281,.3621,-1.1071;-1.9041,-3.112,-.5741;-1.2705,-2.8364,-1.2585;-1.3494,-3.184,.224;-2.7989,.4171,2.094;-2.6795,1.3022,1.7055;-3.1782,-.1154,1.3688;-3.5694,-1.0616,-.1472;-4.4618,-1.391,-.2905;-2.9638,-1.829,-.3072;2.1361,-2.8877,-.0736;2.5877,-2.0428,.1483;1.6163,-2.6837,-.8737;-.0638,.3147,-1.0656;-.9727,.6113,-1.3194;-.1394,.0409,-.1216;.002,-3.0472,1.4949;.1541,-3.5895,2.2748;.8478,-3.0539,.9723;-.2622,-.3662,1.5867;-.201,-1.3446,1.6576;-1.1769,-.1107,1.8544;.3165,-2.1735,-2.0902;.1882,-1.2422,-1.8004;.5285,-2.1278,-3.0292;1.8337,1.1736,2.0954;1.9899,1.3297,3.0317;2.5152,3.9001,-2.1209;1.0508,.5741,2.0461;2.098,3.4256,-.7296; 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 3207 GEPOL Volume 1714.2052 GEPOL Surface-area 1299.0370 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34822572 1475.83357398 -2620.18179970 -4520.55238121 1900.37058151 -0.10208325 -2281.40123685 1137.05301113 2.00641590 74.999694541222 74.999694541222 149.999389082445 -75.155909773793 -6.714014304243 -81.869924078036 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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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 -0.021489737 -1144.219081595436 -2.43557 -0.47654 -2.91211 1.37488 0.19353 1.56841 0.77118 0.21559 0.98677 3.45167 8.77345 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:2.8687,3.4962,-1.3224;-1.2273,2.9419,.6625;.4337,2.1461,-.3392;3.4229,-.507,.421;2.95,.0305,1.0798;2.664,.7626,-1.9238;2.8083,1.7117,-1.7414;3.2298,-.0577,-.4289;1.7209,.6307,-1.7396;-2.1938,2.8211,.7292;-2.5611,3.7026,.8447;.603,2.8853,.2687;1.054,2.4447,1.0175;-2.5976,1.1341,-1.5264;-2.5752,1.8055,-.8215;-3.0281,.3621,-1.1071;-1.9041,-3.112,-.5741;-1.2705,-2.8364,-1.2585;-1.3494,-3.184,.224;-2.7989,.4171,2.094;-2.6795,1.3022,1.7055;-3.1782,-.1154,1.3688;-3.5694,-1.0616,-.1472;-4.4618,-1.391,-.2905;-2.9638,-1.829,-.3072;2.1361,-2.8877,-.0736;2.5877,-2.0428,.1483;1.6163,-2.6837,-.8737;-.0638,.3147,-1.0656;-.9727,.6113,-1.3194;-.1394,.0409,-.1216;.002,-3.0472,1.4949;.1541,-3.5895,2.2748;.8478,-3.0539,.9723;-.2622,-.3662,1.5867;-.201,-1.3446,1.6576;-1.1769,-.1107,1.8544;.3165,-2.1735,-2.0902;.1882,-1.2422,-1.8004;.5285,-2.1278,-3.0292;1.8337,1.1736,2.0954;1.9899,1.3297,3.0317;2.5152,3.9001,-2.1209;1.0508,.5741,2.0461;2.098,3.4256,-.7296; 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 1475.8335739778 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 3.108e-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:2.8687,3.4962,-1.3224;-1.2273,2.9419,.6625;.4337,2.1461,-.3392;3.4229,-.507,.421;2.95,.0305,1.0798;2.664,.7626,-1.9238;2.8083,1.7117,-1.7414;3.2298,-.0577,-.4289;1.7209,.6307,-1.7396;-2.1938,2.8211,.7292;-2.5611,3.7026,.8447;.603,2.8853,.2687;1.054,2.4447,1.0175;-2.5976,1.1341,-1.5264;-2.5752,1.8055,-.8215;-3.0281,.3621,-1.1071;-1.9041,-3.112,-.5741;-1.2705,-2.8364,-1.2585;-1.3494,-3.184,.224;-2.7989,.4171,2.094;-2.6795,1.3022,1.7055;-3.1782,-.1154,1.3688;-3.5694,-1.0616,-.1472;-4.4618,-1.391,-.2905;-2.9638,-1.829,-.3072;2.1361,-2.8877,-.0736;2.5877,-2.0428,.1483;1.6163,-2.6837,-.8737;-.0638,.3147,-1.0656;-.9727,.6113,-1.3194;-.1394,.0409,-.1216;.002,-3.0472,1.4949;.1541,-3.5895,2.2748;.8478,-3.0539,.9723;-.2622,-.3662,1.5867;-.201,-1.3446,1.6576;-1.1769,-.1107,1.8544;.3165,-2.1735,-2.0902;.1882,-1.2422,-1.8004;.5285,-2.1278,-3.0292;1.8337,1.1736,2.0954;1.9899,1.3297,3.0317;2.5152,3.9001,-2.1209;1.0508,.5741,2.0461;2.098,3.4256,-.7296; 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 3207 GEPOL Volume 1714.2052 GEPOL Surface-area 1299.0370 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34821359 1475.83357398 -2620.18178757 -4520.55139153 1900.36960396 -0.10208217 -2281.40028382 1137.05207023 2.00641672 74.999694542234 74.999694542234 149.999389084468 -75.155884287360 -6.714012938547 -81.869897225907 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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