Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7552,-.564,-1.4726;-2.9285,.3354,-1.168;-3.5283,-.8047,-1.9965;2.1193,2.3124,.5128;-.4254,-2.3216,.2358;-2.4588,-1.6158,-.0823;-1.6294,-.2575,2.6617;-1.9211,-.9541,2.0399;1.1896,1.9638,.3294;1.0435,1.0798,.9008;-1.5439,-.7083,3.5081;1.1206,1.7404,-.6782;.5086,-2.1747,-.0308;.9542,-3.0205,.0852;3.5773,2.8557,.8083;3.5629,3.8143,.7091;-2.1254,-2.1343,.6806;-2.6863,-2.9144,.7376;.8844,-.075,1.6835;-.0184,-.079,2.0874;.8796,-.8522,1.0824;-.1048,-.922,-2.4481;.2134,-1.4368,-1.6822;-1.0414,-.762,-2.2393;1.0403,1.4448,-2.1299;.4378,2.0812,-2.5304;.6098,.5563,-2.2628;3.7547,2.7106,1.7445; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 593.9384739319 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 2.284e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.026 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7552,-.564,-1.4726;-2.9285,.3354,-1.168;-3.5283,-.8047,-1.9965;2.1193,2.3124,.5128;-.4254,-2.3216,.2358;-2.4588,-1.6158,-.0823;-1.6294,-.2575,2.6617;-1.9211,-.9541,2.0399;1.1896,1.9638,.3294;1.0435,1.0798,.9008;-1.5439,-.7083,3.5081;1.1206,1.7404,-.6782;.5086,-2.1747,-.0308;.9542,-3.0205,.0852;3.5773,2.8557,.8083;3.5629,3.8143,.7091;-2.1254,-2.1343,.6806;-2.6863,-2.9144,.7376;.8844,-.075,1.6835;-.0184,-.079,2.0874;.8796,-.8522,1.0824;-.1048,-.922,-2.4481;.2134,-1.4368,-1.6822;-1.0414,-.762,-2.2393;1.0403,1.4448,-2.1299;.4378,2.0812,-2.5304;.6098,.5563,-2.2628;3.7547,2.7106,1.7445; 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 2017 GEPOL Volume 1055.8811 GEPOL Surface-area 854.2228 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04096246 593.93847393 -1280.97943639 -2117.32428816 836.34485176 -0.14329905 -1369.67123989 682.63027743 2.00646131 44.999983407789 44.999983407789 89.999966815578 -45.137668307048 -4.026296293509 -49.163964600556 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2483 -530.9451 -530.8925 -530.5795 -530.5444 -530.4358 -530.3395 -530.2614 -530.0702 -31.7561 -30.9455 -30.8017 -30.6667 -30.4817 -30.3319 -30.2584 -29.8698 -29.8049 -17.1287 -17.0619 -16.6296 -16.4631 -16.4350 -16.2671 -16.1933 -16.0692 -15.9936 -15.8449 -13.7526 -13.6046 -12.9691 -12.8141 -12.6845 -12.4500 -12.1106 -11.9947 -11.5961 -10.8553 -10.6763 -10.4570 -10.4212 -10.3743 -10.2485 -10.0963 -9.9933 2.7522 3.6259 3.9563 4.2400 4.5988 5.0718 6.0653 6.0775 6.1912 6.4063 7.4333 7.9468 8.4536 8.7423 9.0596 9.2227 9.4568 10.2936 10.7537 21.1123 21.3366 21.6547 22.5315 22.8358 23.3166 23.4887 23.8560 23.9774 24.1400 24.5091 25.1708 25.3625 25.8655 25.9253 26.4024 26.5472 26.6941 27.0282 27.4198 27.7614 28.1392 28.4405 28.8197 29.3112 29.6918 30.3217 30.5361 30.8588 31.3720 31.4083 31.5201 31.8377 32.1465 32.3166 32.7087 32.9047 33.3625 33.9135 34.4799 35.3730 35.4826 37.5338 38.1264 38.4876 39.6974 46.3385 46.8709 46.8960 46.9701 47.5878 47.8063 47.8654 47.9653 47.9902 48.0111 48.0552 48.0574 48.1398 48.2152 48.3529 48.4139 48.4633 48.5011 48.6262 48.7385 48.7465 48.9937 49.3656 49.8610 50.1881 50.5217 51.4918 51.6797 52.4889 52.9337 53.3349 53.7079 54.1197 54.4062 55.1737 64.9061 64.9143 67.8037 68.4641 69.0382 69.4531 69.5678 70.7404 71.9874 72.2651 73.0142 73.5914 73.6494 74.2338 74.6835 75.5979 75.7828 78.6192 79.8721 685.7777 688.1009 690.4252 691.4407 692.9958 693.8150 695.7287 696.5013 698.4805 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.847494 0.484307 0.485335 0.502468 0.475438 0.479785 -0.904772 0.465609 -0.918396 0.510941 0.463950 0.505521 -0.889311 0.475359 -0.859524 0.482850 -0.888572 0.476691 -0.941597 0.468372 0.470496 -0.932376 0.459350 0.458332 -0.912107 0.471232 0.475511 0.482604 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8475 0.5157 0.5147 0.4975 0.5246 0.5202 8.9048 0.5344 8.9184 0.4891 0.5361 0.4945 8.8893 0.5246 8.8595 0.5172 8.8886 0.5233 8.9416 0.5316 0.5295 8.9324 0.5406 0.5417 8.9121 0.5288 0.5245 0.5174 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8475 0.4843 0.4853 0.5025 0.4754 0.4798 -0.9048 0.4656 -0.9184 0.5109 0.4639 0.5055 -0.8893 0.4754 -0.8595 0.4828 -0.8886 0.4767 -0.9416 0.4684 0.4705 -0.9324 0.4594 0.4583 -0.9121 0.4712 0.4755 0.4826 1.7541 0.7495 0.7489 0.7750 0.7930 0.7873 1.6449 0.8034 1.6572 0.7599 0.7693 0.7708 1.7061 0.7599 1.7144 0.7515 1.7062 0.7586 1.6240 0.8089 0.8032 1.6203 0.8100 0.8075 1.6508 0.7626 0.8021 0.7518 1.7541 0.7495 0.7489 0.7750 0.7930 0.7873 1.6449 0.8034 1.6572 0.7599 0.7693 0.7708 1.7061 0.7599 1.7144 0.7515 1.7062 0.7586 1.6240 0.8089 0.8032 1.6203 0.8100 0.8075 1.6508 0.7626 0.8021 0.7518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7489 0.7483 0.1320 0.1050 0.5776 0.1961 0.6487 0.1387 0.6527 0.6782 0.7706 0.1690 0.1235 0.4891 0.5304 0.2699 0.2383 0.7578 0.1414 0.1227 0.7522 0.7524 0.7570 0.6397 0.6600 0.6885 0.7023 0.1861 0.7623 0.6152 0 1 0 2 0 5 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 22 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009825336 -686.974465193933 -2.55784 0.31991 -2.23793 -0.93273 0.71165 -0.22108 0.68706 0.09057 0.77763 2.37947 6.04814 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7562,-.5639,-1.4722;-2.9327,.3361,-1.1761;-3.5252,-.8094,-1.9983;2.1183,2.3144,.5133;-.4255,-2.3195,.238;-2.4603,-1.6161,-.0838;-1.6291,-.2582,2.6645;-1.9199,-.9502,2.0382;1.1899,1.9621,.3304;1.0496,1.0755,.8991;-1.5417,-.715,3.5071;1.1202,1.7406,-.6778;.508,-2.1737,-.0303;.9528,-3.0196,.086;3.5777,2.8553,.8076;3.5631,3.814,.7096;-2.1263,-2.1314,.6809;-2.6855,-2.9126,.7402;.8848,-.0758,1.6855;-.0192,-.0766,2.087;.8797,-.8533,1.0847;-.105,-.9216,-2.4483;.2128,-1.435,-1.6815;-1.0423,-.7629,-2.2412;1.0395,1.4452,-2.1293;.4356,2.0814,-2.5278;.6093,.5567,-2.2627;3.7566,2.7112,1.7437; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 593.9564588620 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 2.282e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.218 sec Total time needed 0.227 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7562,-.5639,-1.4722;-2.9327,.3361,-1.1761;-3.5252,-.8094,-1.9983;2.1183,2.3144,.5133;-.4255,-2.3195,.238;-2.4603,-1.6161,-.0838;-1.6291,-.2582,2.6645;-1.9199,-.9502,2.0382;1.1899,1.9621,.3304;1.0496,1.0755,.8991;-1.5417,-.715,3.5071;1.1202,1.7406,-.6778;.508,-2.1737,-.0303;.9528,-3.0196,.086;3.5777,2.8553,.8076;3.5631,3.814,.7096;-2.1263,-2.1314,.6809;-2.6855,-2.9126,.7402;.8848,-.0758,1.6855;-.0192,-.0766,2.087;.8797,-.8533,1.0847;-.105,-.9216,-2.4483;.2128,-1.435,-1.6815;-1.0423,-.7629,-2.2412;1.0395,1.4452,-2.1293;.4356,2.0814,-2.5278;.6093,.5567,-2.2627;3.7566,2.7112,1.7437; 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 2018 GEPOL Volume 1055.7181 GEPOL Surface-area 854.0574 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.1s -687.04096920 593.95645886 -1280.99742806 -2117.35391907 836.35649100 -0.14337258 -1369.68008907 682.63911987 2.00644828 44.999984968489 44.999984968489 89.999969936978 -45.138730382186 -4.026381722826 -49.165112105012 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2480 -530.9467 -530.8932 -530.5784 -530.5443 -530.4372 -530.3392 -530.2595 -530.0704 -31.7558 -30.9578 -30.8048 -30.6718 -30.4847 -30.3335 -30.2611 -29.8718 -29.8069 -17.1257 -17.0613 -16.6292 -16.4764 -16.4293 -16.2718 -16.1945 -16.0723 -15.9984 -15.8454 -13.7524 -13.6074 -12.9726 -12.8180 -12.6888 -12.4502 -12.1139 -11.9948 -11.5980 -10.8555 -10.6817 -10.4577 -10.4225 -10.3744 -10.2490 -10.0964 -9.9935 2.7562 3.6268 3.9595 4.2420 4.6015 5.0745 6.0662 6.0892 6.1919 6.4064 7.4341 7.9501 8.4553 8.7458 9.0645 9.2239 9.4565 10.2937 10.7536 21.1054 21.3401 21.6576 22.5334 22.8343 23.3175 23.4933 23.8590 23.9747 24.1391 24.5042 25.1737 25.3598 25.8665 25.9269 26.4119 26.5467 26.7068 27.0326 27.4274 27.7687 28.1429 28.4388 28.8206 29.3057 29.6886 30.3224 30.5545 30.8585 31.3820 31.4062 31.5198 31.8376 32.1489 32.3177 32.7070 32.9084 33.3695 33.9145 34.4858 35.3718 35.4894 37.5315 38.1150 38.4879 39.7037 46.3364 46.8773 46.8943 46.9704 47.5799 47.7939 47.8644 47.9661 47.9880 48.0091 48.0533 48.0544 48.1391 48.2132 48.3519 48.4144 48.4602 48.5004 48.6263 48.7363 48.7455 48.9919 49.3646 49.8559 50.1900 50.5244 51.4862 51.6818 52.4896 52.9329 53.3379 53.7088 54.1222 54.3955 55.1757 64.9164 64.9485 67.8125 68.4618 69.0432 69.4598 69.5798 70.7387 72.0236 72.2640 73.0351 73.6130 73.6553 74.2499 74.6859 75.5950 75.7838 78.6200 79.8670 685.7842 688.1060 690.4326 691.4384 693.0027 693.8205 695.7295 696.4989 698.4883 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.847604 0.484306 0.485300 0.502429 0.475442 0.479962 -0.904886 0.465613 -0.918373 0.510921 0.463943 0.505494 -0.889286 0.475357 -0.859466 0.482804 -0.888653 0.476661 -0.941552 0.468365 0.470550 -0.932294 0.459384 0.458344 -0.912073 0.471238 0.475517 0.482556 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8476 0.5157 0.5147 0.4976 0.5246 0.5200 8.9049 0.5344 8.9184 0.4891 0.5361 0.4945 8.8893 0.5246 8.8595 0.5172 8.8887 0.5233 8.9416 0.5316 0.5295 8.9323 0.5406 0.5417 8.9121 0.5288 0.5245 0.5174 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8476 0.4843 0.4853 0.5024 0.4754 0.4800 -0.9049 0.4656 -0.9184 0.5109 0.4639 0.5055 -0.8893 0.4754 -0.8595 0.4828 -0.8887 0.4767 -0.9416 0.4684 0.4705 -0.9323 0.4594 0.4583 -0.9121 0.4712 0.4755 0.4826 1.7540 0.7495 0.7489 0.7751 0.7930 0.7870 1.6447 0.8035 1.6573 0.7598 0.7693 0.7708 1.7062 0.7599 1.7145 0.7515 1.7061 0.7586 1.6239 0.8089 0.8031 1.6204 0.8100 0.8074 1.6509 0.7626 0.8021 0.7518 1.7540 0.7495 0.7489 0.7751 0.7930 0.7870 1.6447 0.8035 1.6573 0.7598 0.7693 0.7708 1.7062 0.7599 1.7145 0.7515 1.7061 0.7586 1.6239 0.8089 0.8031 1.6204 0.8100 0.8074 1.6509 0.7626 0.8021 0.7518 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7490 0.7484 0.1319 0.1048 0.5777 0.1961 0.6487 0.1387 0.6526 0.6781 0.7707 0.1689 0.1236 0.4890 0.5304 0.2699 0.2384 0.7578 0.1414 0.1226 0.7523 0.7525 0.7570 0.6398 0.6599 0.6885 0.7025 0.1861 0.7623 0.6152 0 1 0 2 0 5 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 20 12 22 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009825638 -686.974478976690 -2.55231 0.32064 -2.23167 -0.93642 0.71101 -0.22541 0.67027 0.08883 0.75910 2.36800 6.01897 Orca 5.0.3 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7562,-.5639,-1.4722;-2.9327,.3361,-1.1761;-3.5252,-.8094,-1.9983;2.1183,2.3144,.5133;-.4255,-2.3195,.238;-2.4603,-1.6161,-.0838;-1.6291,-.2582,2.6645;-1.9199,-.9502,2.0382;1.1899,1.9621,.3304;1.0496,1.0755,.8991;-1.5417,-.715,3.5071;1.1202,1.7406,-.6778;.508,-2.1737,-.0303;.9528,-3.0196,.086;3.5777,2.8553,.8076;3.5631,3.814,.7096;-2.1263,-2.1314,.6809;-2.6855,-2.9126,.7402;.8848,-.0758,1.6855;-.0192,-.0766,2.087;.8797,-.8533,1.0847;-.105,-.9216,-2.4483;.2128,-1.435,-1.6815;-1.0423,-.7629,-2.2412;1.0395,1.4452,-2.1293;.4356,2.0814,-2.5278;.6093,.5567,-2.2627;3.7566,2.7112,1.7437; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 593.9564588620 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 2.282e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.038 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7562,-.5639,-1.4722;-2.9327,.3361,-1.1761;-3.5252,-.8094,-1.9983;2.1183,2.3144,.5133;-.4255,-2.3195,.238;-2.4603,-1.6161,-.0838;-1.6291,-.2582,2.6645;-1.9199,-.9502,2.0382;1.1899,1.9621,.3304;1.0496,1.0755,.8991;-1.5417,-.715,3.5071;1.1202,1.7406,-.6778;.508,-2.1737,-.0303;.9528,-3.0196,.086;3.5777,2.8553,.8076;3.5631,3.814,.7096;-2.1263,-2.1314,.6809;-2.6855,-2.9126,.7402;.8848,-.0758,1.6855;-.0192,-.0766,2.087;.8797,-.8533,1.0847;-.105,-.9216,-2.4483;.2128,-1.435,-1.6815;-1.0423,-.7629,-2.2412;1.0395,1.4452,-2.1293;.4356,2.0814,-2.5278;.6093,.5567,-2.2627;3.7566,2.7112,1.7437; 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 2018 GEPOL Volume 1055.7181 GEPOL Surface-area 854.0574 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -687.04094144 593.95645886 -1280.99740030 -2117.35236042 836.35496012 -0.14337294 -1369.67834314 682.63740170 2.00645077 44.999984966634 44.999984966634 89.999969933268 -45.138680158532 -4.026379899085 -49.165060057617 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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46.8943 46.9708 47.5799 47.7966 47.8646 47.9668 47.9890 48.0094 48.0546 48.0552 48.1394 48.2138 48.3523 48.4145 48.4605 48.5009 48.6266 48.7365 48.7458 48.9927 49.3649 49.8560 50.1899 50.5251 51.4868 51.6826 52.4902 52.9335 53.3381 53.7093 54.1224 54.3964 55.1763 64.9164 64.9517 67.8132 68.4622 69.0436 69.4601 69.5801 70.7389 72.0264 72.2640 73.0358 73.6136 73.6555 74.2502 74.6862 75.5951 75.7840 78.6201 79.8669 685.7881 688.1063 690.4361 691.4407 693.0044 693.8210 695.7303 696.4994 698.4877 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.847438 0.484255 0.485241 0.502435 0.475442 0.479939 -0.904840 0.465619 -0.918393 0.510919 0.463910 0.505500 -0.889274 0.475352 -0.859465 0.482801 -0.888668 0.476661 -0.941559 0.468360 0.470550 -0.932302 0.459381 0.458327 -0.912054 0.471231 0.475513 0.482555 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 O H H H H H O H O H H H O H 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