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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-3.2258,-1.3286,-1.489;-.0349,-2.3808,1.7307;2.0673,1.2575,-.7333;-3.4758,-2.1913,1.0785;-2.5066,-2.2556,1.2192;.6867,1.8629,2.7335;.1087,1.9615,3.4963;-3.7361,-1.4104,1.5761;.1389,1.449,2.0286;-.7572,-2.1453,1.1019;-.6727,-1.1732,.9729;2.137,.3086,-.4899;1.8092,-.1953,-1.2633;-.4277,.5147,.6785;.441,.4313,.2351;-1.0569,.833,-.0218;.9617,-.9907,-2.5974;1.5073,-1.4535,-3.2404;.327,-1.6664,-2.2351;2.6023,-.242,2.2503;2.5189,-.1387,1.2856;2.0126,.4457,2.6014;1.8756,3.978,1.5011;1.4263,3.2658,2.0051;2.8072,3.873,1.717;-.4001,1.2278,-3.4204;.2253,1.9469,-3.2917;.101,.4183,-3.1824;1.3318,-2.5894,2.7598;1.8692,-3.258,2.3228;1.8075,-1.7426,2.5914;-.7542,-2.7331,-1.5844;-1.6236,-2.3268,-1.7465;-.6423,-2.6264,-.6158;-2.1186,1.2239,-1.2558;-2.5854,.3726,-1.365;-1.5261,1.2766,-2.0354;1.6721,2.9577,-1.0171;.7241,2.8492,-1.1433;-4.0302,-1.502,-1.9876;1.7528,3.3548,-.1204;-3.407,-1.6377,-.5705; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1278.6425869119 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 3.063e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-3.2258,-1.3286,-1.489;-.0349,-2.3808,1.7307;2.0673,1.2575,-.7333;-3.4758,-2.1913,1.0785;-2.5066,-2.2556,1.2192;.6867,1.8629,2.7335;.1087,1.9615,3.4963;-3.7361,-1.4104,1.5761;.1389,1.449,2.0286;-.7572,-2.1453,1.1019;-.6727,-1.1732,.9729;2.137,.3086,-.4899;1.8092,-.1953,-1.2633;-.4277,.5147,.6785;.441,.4313,.2351;-1.0569,.833,-.0218;.9617,-.9907,-2.5974;1.5073,-1.4535,-3.2404;.327,-1.6664,-2.2351;2.6023,-.242,2.2503;2.5189,-.1387,1.2856;2.0126,.4457,2.6014;1.8756,3.978,1.5011;1.4263,3.2658,2.0051;2.8072,3.873,1.717;-.4001,1.2278,-3.4204;.2253,1.9469,-3.2917;.101,.4183,-3.1824;1.3318,-2.5894,2.7598;1.8692,-3.258,2.3228;1.8075,-1.7426,2.5914;-.7542,-2.7331,-1.5844;-1.6236,-2.3268,-1.7465;-.6423,-2.6264,-.6158;-2.1186,1.2239,-1.2558;-2.5854,.3726,-1.365;-1.5261,1.2766,-2.0354;1.6721,2.9577,-1.0171;.7241,2.8492,-1.1433;-4.0302,-1.502,-1.9876;1.7528,3.3548,-.1204;-3.407,-1.6377,-.5705; 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 3012 GEPOL Volume 1608.0811 GEPOL Surface-area 1256.3004 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04665120 1278.64258691 -2346.68923811 -4021.74723438 1675.05799627 -0.09992034 -2129.34622435 1061.29957315 2.00635737 70.000016487685 70.000016487685 140.000032975370 -70.155244409674 -6.264330694856 -76.419575104530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3628 -530.3208 -530.2818 -530.1229 -530.1077 -530.0744 -530.0417 -530.0332 -530.0246 -529.9770 -529.9342 -529.9074 -529.9025 -529.8020 -30.6063 -30.4640 -30.3722 -30.2335 -30.1657 -30.1103 -30.0297 -29.9790 -29.9349 -29.7083 -29.6765 -29.5246 -29.4179 -29.3300 -16.4027 -16.2232 -16.1464 -16.0469 -15.9577 -15.9356 -15.8912 -15.8191 -15.8027 -15.7728 -15.7011 -15.6505 -15.6160 -15.5209 -13.4533 -13.2894 -13.2091 -12.9890 -12.9008 -12.4742 -12.3765 -12.2683 -12.0929 -12.0423 -11.8284 -11.6298 -11.5487 -11.2536 -10.2324 -10.2046 -10.1558 -10.0578 -10.0430 -9.9988 -9.9889 -9.9411 -9.9135 -9.9098 -9.8817 -9.7972 -9.7776 -9.7160 2.4306 3.5318 3.6801 4.2460 4.5346 4.9787 4.9996 5.4301 5.7511 6.1970 6.3530 6.9294 7.0539 7.6553 8.0248 8.3675 8.6445 8.8052 9.0236 9.1252 9.2099 9.4580 9.5083 9.7251 9.9376 9.9828 10.2282 10.3148 21.7565 22.2719 22.4354 22.6315 22.6707 22.8315 23.0771 23.4532 23.7052 24.0890 24.1435 24.3763 24.6533 25.0573 25.1951 25.2635 25.5011 25.5593 25.8656 26.0163 26.1934 26.4141 26.7440 26.8209 27.0737 27.4316 27.5493 27.6193 27.8612 27.9304 28.1528 28.4012 28.5570 29.1228 29.2231 29.3232 30.0915 30.3264 30.4380 30.8127 30.9827 31.1569 31.3032 31.5106 31.6150 31.6508 32.1315 32.2619 32.4654 32.7516 33.0972 33.1545 33.2052 33.5575 33.7622 33.7844 33.9998 34.6897 34.9268 35.2510 35.7783 36.1112 36.5449 36.6812 38.3273 38.7485 39.4765 39.6964 40.4243 40.9117 46.7447 47.5360 47.6069 47.6686 48.0200 48.1702 48.2141 48.2734 48.2960 48.3049 48.3711 48.4214 48.4388 48.4548 48.4729 48.5342 48.5697 48.6045 48.6364 48.6567 48.7473 48.7786 48.8332 48.8397 48.8619 48.8829 48.9236 48.9328 49.0418 49.0522 49.0987 49.2749 49.3401 49.3681 49.3964 49.6938 49.8823 50.3443 50.6947 50.8229 51.2163 52.1306 52.6313 52.8512 53.1726 53.4538 53.6726 53.9749 54.1422 54.3820 54.5352 54.6237 55.0310 55.2663 55.9446 56.9174 68.0651 68.3303 68.4666 68.5743 68.6767 68.9153 69.1509 69.3958 69.4631 69.8808 70.5963 71.5383 71.8334 72.6378 73.6598 73.7495 74.4781 74.5616 74.7125 74.7927 74.8912 75.0616 75.2735 75.4849 75.6802 76.0988 76.6160 77.0847 687.8032 688.3615 689.1000 689.7030 690.6205 693.1945 694.0900 694.6828 694.9836 695.1553 696.0095 696.4853 696.8921 697.7580 -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 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 H H -0.897049 0.462188 0.455931 -0.910208 0.465076 -0.895640 0.470862 0.459781 0.473829 -0.947242 0.462343 -0.941328 0.464427 -0.937698 0.453952 0.467191 -0.901863 0.469990 0.475660 -0.931493 0.459115 0.450768 -0.913212 0.464258 0.459501 -0.916190 0.458685 0.463188 -0.916464 0.458133 0.459675 -0.938235 0.452380 0.456220 -0.949498 0.453782 0.452012 -0.918640 0.454419 0.468116 0.458293 0.464986 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 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 H H 8.8970 0.5378 0.5441 8.9102 0.5349 8.8956 0.5291 0.5402 0.5262 8.9472 0.5377 8.9413 0.5356 8.9377 0.5460 0.5328 8.9019 0.5300 0.5243 8.9315 0.5409 0.5492 8.9132 0.5357 0.5405 8.9162 0.5413 0.5368 8.9165 0.5419 0.5403 8.9382 0.5476 0.5438 8.9495 0.5462 0.5480 8.9186 0.5456 0.5319 0.5417 0.5350 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 1.0000 1.0000 -0.8970 0.4622 0.4559 -0.9102 0.4651 -0.8956 0.4709 0.4598 0.4738 -0.9472 0.4623 -0.9413 0.4644 -0.9377 0.4540 0.4672 -0.9019 0.4700 0.4757 -0.9315 0.4591 0.4508 -0.9132 0.4643 0.4595 -0.9162 0.4587 0.4632 -0.9165 0.4581 0.4597 -0.9382 0.4524 0.4562 -0.9495 0.4538 0.4520 -0.9186 0.4544 0.4681 0.4583 0.4650 1.6842 0.8168 0.8185 1.6358 0.8071 1.6908 0.7640 0.7730 0.7956 1.6390 0.8099 1.6330 0.8084 1.6492 0.8193 0.8133 1.6907 0.7638 0.8002 1.6141 0.8091 0.8157 1.6314 0.8089 0.7727 1.6260 0.7769 0.8097 1.6268 0.7741 0.8165 1.6112 0.8153 0.8173 1.5966 0.8173 0.8231 1.6198 0.7831 0.7660 0.8185 0.8087 1.6842 0.8168 0.8185 1.6358 0.8071 1.6908 0.7640 0.7730 0.7956 1.6390 0.8099 1.6330 0.8084 1.6492 0.8193 0.8133 1.6907 0.7638 0.8002 1.6141 0.8091 0.8157 1.6314 0.8089 0.7727 1.6260 0.7769 0.8097 1.6268 0.7741 0.8165 1.6112 0.8153 0.8173 1.5966 0.8173 0.8231 1.6198 0.7831 0.7660 0.8185 0.8087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1138 0.1291 0.7642 0.6413 0.6478 0.1668 0.6604 0.1554 0.6665 0.7741 0.1647 0.1399 0.7616 0.6447 0.1073 0.1416 0.1470 0.6477 0.1440 0.1549 0.6663 0.1464 0.1082 0.1371 0.6600 0.6228 0.1882 0.7616 0.6102 0.1394 0.1872 0.6986 0.7099 0.1615 0.6658 0.7746 0.1612 0.7708 0.6675 0.1502 0.7754 0.6538 0.7027 0.6742 0.6874 0.6728 0.7670 0.6578 0 32 0 35 0 39 0 41 1 9 1 28 2 11 2 37 3 4 3 7 3 41 4 9 5 6 5 8 5 21 5 23 8 13 9 10 9 33 10 13 11 12 11 14 11 20 12 16 13 14 13 15 15 34 16 17 16 18 16 27 18 31 19 20 19 21 19 30 22 23 22 24 22 40 25 26 25 27 25 36 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018633423 -1067.933020663938 -0.32708 -0.09099 -0.41807 0.21761 0.02535 0.24296 -0.22435 0.03945 -0.18490 0.51769 1.31586 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-3.227,-1.3284,-1.4891;-.0347,-2.3807,1.7306;2.0719,1.2563,-.7294;-3.4761,-2.1927,1.0787;-2.5068,-2.2546,1.2205;.6876,1.8629,2.7342;.1084,1.9634,3.4959;-3.7394,-1.4115,1.5752;.14,1.4502,2.0284;-.7571,-2.1447,1.1024;-.6718,-1.1728,.9735;2.139,.3062,-.4887;1.8098,-.1946,-1.2638;-.4277,.5153,.6792;.4408,.4291,.2362;-1.0556,.833,-.0221;.9613,-.9891,-2.5976;1.5065,-1.4516,-3.2418;.3279,-1.6654,-2.2341;2.6025,-.2436,2.2514;2.519,-.1401,1.2867;2.0138,.4452,2.6022;1.8751,3.9793,1.5004;1.4265,3.2662,2.0035;2.8068,3.8758,1.7177;-.4028,1.2278,-3.421;.221,1.9489,-3.2931;.102,.4208,-3.1835;1.3317,-2.5914,2.7595;1.8698,-3.2578,2.3213;1.8075,-1.7437,2.5957;-.754,-2.7325,-1.5844;-1.6244,-2.3275,-1.747;-.6428,-2.6254,-.6158;-2.1196,1.2231,-1.2561;-2.5855,.3713,-1.3655;-1.5277,1.2776,-2.0363;1.6743,2.9561,-1.0171;.7266,2.8483,-1.1474;-4.0305,-1.5034,-1.9885;1.7518,3.3551,-.1206;-3.4079,-1.6393,-.5712; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1278.4468039906 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 3.065e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-3.227,-1.3284,-1.4891;-.0347,-2.3807,1.7306;2.0719,1.2563,-.7294;-3.4761,-2.1927,1.0787;-2.5068,-2.2546,1.2205;.6876,1.8629,2.7342;.1084,1.9634,3.4959;-3.7394,-1.4115,1.5752;.14,1.4502,2.0284;-.7571,-2.1447,1.1024;-.6718,-1.1728,.9735;2.139,.3062,-.4887;1.8098,-.1946,-1.2638;-.4277,.5153,.6792;.4408,.4291,.2362;-1.0556,.833,-.0221;.9613,-.9891,-2.5976;1.5065,-1.4516,-3.2418;.3279,-1.6654,-2.2341;2.6025,-.2436,2.2514;2.519,-.1401,1.2867;2.0138,.4452,2.6022;1.8751,3.9793,1.5004;1.4265,3.2662,2.0035;2.8068,3.8758,1.7177;-.4028,1.2278,-3.421;.221,1.9489,-3.2931;.102,.4208,-3.1835;1.3317,-2.5914,2.7595;1.8698,-3.2578,2.3213;1.8075,-1.7437,2.5957;-.754,-2.7325,-1.5844;-1.6244,-2.3275,-1.747;-.6428,-2.6254,-.6158;-2.1196,1.2231,-1.2561;-2.5855,.3713,-1.3655;-1.5277,1.2776,-2.0363;1.6743,2.9561,-1.0171;.7266,2.8483,-1.1474;-4.0305,-1.5034,-1.9885;1.7518,3.3551,-.1206;-3.4079,-1.6393,-.5712; 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 3012 GEPOL Volume 1608.2287 GEPOL Surface-area 1256.4968 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04658662 1278.44680399 -2346.49339061 -4021.36535801 1674.87196740 -0.09994043 -2129.34009208 1061.29350546 2.00636307 70.000009578844 70.000009578844 140.000019157688 -70.154634723067 -6.264230307127 -76.418865030193 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3601 -530.3206 -530.2842 -530.1181 -530.1113 -530.0786 -530.0440 -530.0270 -530.0263 -529.9761 -529.9338 -529.9063 -529.9014 -529.7951 -30.6048 -30.4620 -30.3696 -30.2344 -30.1640 -30.1069 -30.0308 -29.9790 -29.9314 -29.7067 -29.6761 -29.5208 -29.4157 -29.3307 -16.4019 -16.2209 -16.1433 -16.0467 -15.9570 -15.9324 -15.8909 -15.8201 -15.8019 -15.7690 -15.6989 -15.6489 -15.6137 -15.5187 -13.4511 -13.2889 -13.2087 -12.9875 -12.9017 -12.4715 -12.3756 -12.2691 -12.0917 -12.0404 -11.8276 -11.6311 -11.5479 -11.2529 -10.2311 -10.2040 -10.1559 -10.0565 -10.0432 -9.9994 -9.9892 -9.9414 -9.9142 -9.9103 -9.8802 -9.7946 -9.7770 -9.7135 2.4296 3.5301 3.6779 4.2446 4.5338 4.9762 4.9983 5.4275 5.7491 6.1993 6.3536 6.9268 7.0533 7.6545 8.0218 8.3640 8.6446 8.8038 9.0222 9.1236 9.2038 9.4560 9.5055 9.7249 9.9399 9.9796 10.2261 10.3140 21.7598 22.2763 22.4396 22.6312 22.6716 22.8305 23.0797 23.4552 23.7086 24.0900 24.1461 24.3755 24.6483 25.0562 25.1952 25.2630 25.5031 25.5575 25.8652 26.0163 26.1953 26.4137 26.7420 26.8218 27.0724 27.4324 27.5456 27.6190 27.8644 27.9318 28.1541 28.4030 28.5539 29.1242 29.2216 29.3202 30.0878 30.3258 30.4384 30.8143 30.9901 31.1554 31.2964 31.5091 31.6144 31.6504 32.1274 32.2567 32.4565 32.7484 33.0962 33.1527 33.2046 33.5591 33.7561 33.7814 33.9925 34.6841 34.9217 35.2441 35.7678 36.1058 36.5389 36.6761 38.3327 38.7432 39.4735 39.7038 40.4155 40.9122 46.7414 47.5355 47.6049 47.6724 48.0196 48.1697 48.2146 48.2723 48.2965 48.3046 48.3694 48.4242 48.4401 48.4559 48.4734 48.5359 48.5693 48.6031 48.6364 48.6577 48.7483 48.7779 48.8338 48.8418 48.8629 48.8839 48.9250 48.9349 49.0428 49.0541 49.0984 49.2744 49.3371 49.3685 49.3951 49.6961 49.8856 50.3438 50.6966 50.8253 51.2168 52.1296 52.6315 52.8532 53.1735 53.4554 53.6727 53.9732 54.1423 54.3820 54.5355 54.6238 55.0366 55.2650 55.9437 56.9181 68.0619 68.3247 68.4643 68.5667 68.6790 68.9126 69.1476 69.3915 69.4601 69.8669 70.5956 71.5359 71.8236 72.6353 73.6608 73.7418 74.4655 74.5508 74.7051 74.7909 74.8791 75.0474 75.2691 75.4838 75.6613 76.0907 76.6137 77.0876 687.8027 688.3596 689.0976 689.7034 690.6189 693.1914 694.0851 694.6796 694.9785 695.1479 696.0123 696.4776 696.8921 697.7502 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 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 H H -0.897008 0.462199 0.455866 -0.910187 0.465048 -0.895630 0.470835 0.459794 0.473826 -0.947201 0.462329 -0.941350 0.464426 -0.937503 0.453941 0.467151 -0.901801 0.469999 0.475626 -0.931512 0.459090 0.450734 -0.913172 0.464221 0.459528 -0.916067 0.458761 0.463155 -0.916461 0.458138 0.459715 -0.938144 0.452329 0.456195 -0.949685 0.453757 0.451990 -0.918710 0.454383 0.468139 0.458295 0.464959 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 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 H H 8.8970 0.5378 0.5441 8.9102 0.5350 8.8956 0.5292 0.5402 0.5262 8.9472 0.5377 8.9413 0.5356 8.9375 0.5461 0.5328 8.9018 0.5300 0.5244 8.9315 0.5409 0.5493 8.9132 0.5358 0.5405 8.9161 0.5412 0.5368 8.9165 0.5419 0.5403 8.9381 0.5477 0.5438 8.9497 0.5462 0.5480 8.9187 0.5456 0.5319 0.5417 0.5350 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 1.0000 1.0000 -0.8970 0.4622 0.4559 -0.9102 0.4650 -0.8956 0.4708 0.4598 0.4738 -0.9472 0.4623 -0.9413 0.4644 -0.9375 0.4539 0.4672 -0.9018 0.4700 0.4756 -0.9315 0.4591 0.4507 -0.9132 0.4642 0.4595 -0.9161 0.4588 0.4632 -0.9165 0.4581 0.4597 -0.9381 0.4523 0.4562 -0.9497 0.4538 0.4520 -0.9187 0.4544 0.4681 0.4583 0.4650 1.6843 0.8168 0.8186 1.6358 0.8071 1.6907 0.7640 0.7730 0.7955 1.6390 0.8098 1.6329 0.8084 1.6494 0.8193 0.8134 1.6907 0.7637 0.8002 1.6141 0.8092 0.8157 1.6315 0.8089 0.7727 1.6262 0.7768 0.8097 1.6268 0.7741 0.8164 1.6113 0.8153 0.8173 1.5964 0.8173 0.8231 1.6196 0.7831 0.7659 0.8184 0.8088 1.6843 0.8168 0.8186 1.6358 0.8071 1.6907 0.7640 0.7730 0.7955 1.6390 0.8098 1.6329 0.8084 1.6494 0.8193 0.8134 1.6907 0.7637 0.8002 1.6141 0.8092 0.8157 1.6315 0.8089 0.7727 1.6262 0.7768 0.8097 1.6268 0.7741 0.8164 1.6113 0.8153 0.8173 1.5964 0.8173 0.8231 1.6196 0.7831 0.7659 0.8184 0.8088 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1137 0.1292 0.7642 0.6414 0.6478 0.1667 0.6606 0.1552 0.6666 0.7741 0.1646 0.1398 0.7617 0.6448 0.1071 0.1416 0.1469 0.6478 0.1440 0.1548 0.6662 0.1461 0.1084 0.1372 0.6603 0.6231 0.1880 0.7616 0.6103 0.1393 0.1871 0.6985 0.7100 0.1613 0.6659 0.7746 0.1611 0.7708 0.6676 0.1502 0.7754 0.6538 0.7028 0.6742 0.6874 0.6728 0.7670 0.6578 0 32 0 35 0 39 0 41 1 9 1 28 2 11 2 37 3 4 3 7 3 41 4 9 5 6 5 8 5 21 5 23 8 13 9 10 9 33 10 13 11 12 11 14 11 20 12 16 13 14 13 15 15 34 16 17 16 18 16 27 18 31 19 20 19 21 19 30 22 23 22 24 22 40 25 26 25 27 25 36 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018626033 -1067.932993002979 -0.32604 -0.09122 -0.41725 0.22990 0.02514 0.25504 -0.22979 0.03855 -0.19124 0.52509 1.33467 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-3.2286,-1.3295,-1.49;-.0343,-2.3801,1.7313;2.076,1.2525,-.7269;-3.4777,-2.1951,1.0786;-2.5084,-2.2561,1.2208;.6893,1.8644,2.7348;.1091,1.9669,3.4956;-3.7433,-1.4138,1.5746;.1419,1.4508,2.0293;-.7573,-2.144,1.1037;-.6716,-1.1722,.975;2.1447,.3025,-.4857;1.8126,-.1987,-1.2599;-.4267,.5159,.6799;.4412,.4304,.2363;-1.0551,.8321,-.0211;.9616,-.9843,-2.597;1.5059,-1.446,-3.2431;.3268,-1.6606,-2.2358;2.6034,-.2452,2.2547;2.5195,-.1421,1.2897;2.0138,.4432,2.6046;1.8731,3.9827,1.4982;1.4258,3.269,2.0012;2.8047,3.882,1.7179;-.4083,1.2296,-3.424;.215,1.9512,-3.2956;.098,.4241,-3.1853;1.3323,-2.5937,2.7601;1.8682,-3.261,2.3215;1.8103,-1.7472,2.5965;-.7525,-2.7307,-1.5842;-1.6243,-2.328,-1.7472;-.6423,-2.6228,-.6154;-2.1208,1.2213,-1.2575;-2.5864,.369,-1.3658;-1.5303,1.2769,-2.0389;1.6795,2.9535,-1.0176;.7324,2.8454,-1.1512;-4.0317,-1.5059,-1.9898;1.7549,3.3544,-.1211;-3.41,-1.6396,-.572; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1277.9979504122 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 3.071e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-3.2286,-1.3295,-1.49;-.0343,-2.3801,1.7313;2.076,1.2525,-.7269;-3.4777,-2.1951,1.0786;-2.5084,-2.2561,1.2208;.6893,1.8644,2.7348;.1091,1.9669,3.4956;-3.7433,-1.4138,1.5746;.1419,1.4508,2.0293;-.7573,-2.144,1.1037;-.6716,-1.1722,.975;2.1447,.3025,-.4857;1.8126,-.1987,-1.2599;-.4267,.5159,.6799;.4412,.4304,.2363;-1.0551,.8321,-.0211;.9616,-.9843,-2.597;1.5059,-1.446,-3.2431;.3268,-1.6606,-2.2358;2.6034,-.2452,2.2547;2.5195,-.1421,1.2897;2.0138,.4432,2.6046;1.8731,3.9827,1.4982;1.4258,3.269,2.0012;2.8047,3.882,1.7179;-.4083,1.2296,-3.424;.215,1.9512,-3.2956;.098,.4241,-3.1853;1.3323,-2.5937,2.7601;1.8682,-3.261,2.3215;1.8103,-1.7472,2.5965;-.7525,-2.7307,-1.5842;-1.6243,-2.328,-1.7472;-.6423,-2.6228,-.6154;-2.1208,1.2213,-1.2575;-2.5864,.369,-1.3658;-1.5303,1.2769,-2.0389;1.6795,2.9535,-1.0176;.7324,2.8454,-1.1512;-4.0317,-1.5059,-1.9898;1.7549,3.3544,-.1211;-3.41,-1.6396,-.572; 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 3012 GEPOL Volume 1608.5475 GEPOL Surface-area 1256.8335 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04650782 1277.99795041 -2346.04445823 -4020.46756789 1674.42310965 -0.10014266 -2129.33430989 1061.28780207 2.00636840 70.000008269217 70.000008269217 140.000016538434 -70.153814342511 -6.264028116624 -76.417842459135 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3604 -530.3231 -530.2857 -530.1202 -530.1192 -530.0809 -530.0486 -530.0260 -530.0247 -529.9760 -529.9357 -529.9066 -529.9017 -529.7902 -30.6038 -30.4606 -30.3678 -30.2353 -30.1636 -30.1042 -30.0331 -29.9801 -29.9294 -29.7062 -29.6762 -29.5172 -29.4147 -29.3334 -16.4021 -16.2191 -16.1401 -16.0463 -15.9551 -15.9275 -15.8890 -15.8218 -15.7998 -15.7678 -15.6978 -15.6470 -15.6111 -15.5190 -13.4507 -13.2876 -13.2076 -12.9858 -12.9022 -12.4689 -12.3765 -12.2715 -12.0916 -12.0394 -11.8285 -11.6334 -11.5473 -11.2541 -10.2309 -10.2032 -10.1560 -10.0573 -10.0434 -10.0013 -9.9905 -9.9427 -9.9147 -9.9105 -9.8805 -9.7952 -9.7778 -9.7120 2.4262 3.5270 3.6749 4.2424 4.5320 4.9725 4.9958 5.4221 5.7465 6.2002 6.3513 6.9222 7.0539 7.6518 8.0183 8.3581 8.6406 8.7988 9.0184 9.1194 9.1934 9.4531 9.5004 9.7204 9.9366 9.9756 10.2192 10.3074 21.7673 22.2819 22.4461 22.6330 22.6703 22.8313 23.0805 23.4557 23.7108 24.0919 24.1484 24.3767 24.6496 25.0556 25.1976 25.2642 25.5029 25.5575 25.8661 26.0180 26.1977 26.4130 26.7438 26.8259 27.0732 27.4308 27.5439 27.6197 27.8663 27.9359 28.1545 28.4007 28.5482 29.1238 29.2179 29.3159 30.0773 30.3230 30.4314 30.8122 30.9876 31.1528 31.2888 31.5032 31.6095 31.6523 32.1191 32.2491 32.4463 32.7461 33.0939 33.1478 33.2009 33.5580 33.7473 33.7815 33.9788 34.6779 34.9170 35.2265 35.7500 36.0946 36.5308 36.6658 38.3300 38.7410 39.4772 39.7025 40.4300 40.9067 46.7394 47.5331 47.6025 47.6714 48.0204 48.1692 48.2131 48.2699 48.2958 48.3026 48.3634 48.4264 48.4413 48.4547 48.4733 48.5367 48.5682 48.6024 48.6371 48.6563 48.7491 48.7772 48.8325 48.8425 48.8655 48.8848 48.9246 48.9361 49.0441 49.0545 49.0973 49.2747 49.3344 49.3679 49.3949 49.6941 49.8895 50.3384 50.6980 50.8275 51.2160 52.1329 52.6307 52.8500 53.1774 53.4571 53.6737 53.9760 54.1459 54.3730 54.5385 54.6258 55.0367 55.2687 55.9399 56.9088 68.0603 68.3094 68.4537 68.5621 68.6714 68.8970 69.1658 69.3866 69.4493 69.8483 70.5795 71.5077 71.8061 72.6314 73.6496 73.7261 74.4508 74.5319 74.6935 74.7694 74.8740 75.0343 75.2648 75.4862 75.6584 76.0697 76.5746 77.0635 687.7968 688.3579 689.0867 689.6925 690.6184 693.1814 694.0773 694.6705 694.9722 695.1465 696.0076 696.4668 696.8840 697.7268 -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 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 H H -0.896910 0.462136 0.455742 -0.910183 0.465014 -0.895619 0.470797 0.459839 0.473831 -0.947141 0.462335 -0.941343 0.464346 -0.936956 0.453799 0.467140 -0.901657 0.470003 0.475576 -0.931526 0.459061 0.450620 -0.913026 0.464169 0.459569 -0.915783 0.458873 0.463052 -0.916454 0.458133 0.459713 -0.938053 0.452287 0.456103 -0.950008 0.453703 0.451913 -0.918886 0.454400 0.468181 0.458285 0.464926 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 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 H H 8.8969 0.5379 0.5443 8.9102 0.5350 8.8956 0.5292 0.5402 0.5262 8.9471 0.5377 8.9413 0.5357 8.9370 0.5462 0.5329 8.9017 0.5300 0.5244 8.9315 0.5409 0.5494 8.9130 0.5358 0.5404 8.9158 0.5411 0.5369 8.9165 0.5419 0.5403 8.9381 0.5477 0.5439 8.9500 0.5463 0.5481 8.9189 0.5456 0.5318 0.5417 0.5351 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 1.0000 1.0000 -0.8969 0.4621 0.4557 -0.9102 0.4650 -0.8956 0.4708 0.4598 0.4738 -0.9471 0.4623 -0.9413 0.4643 -0.9370 0.4538 0.4671 -0.9017 0.4700 0.4756 -0.9315 0.4591 0.4506 -0.9130 0.4642 0.4596 -0.9158 0.4589 0.4631 -0.9165 0.4581 0.4597 -0.9381 0.4523 0.4561 -0.9500 0.4537 0.4519 -0.9189 0.4544 0.4682 0.4583 0.4649 1.6844 0.8168 0.8187 1.6357 0.8072 1.6907 0.7640 0.7730 0.7955 1.6390 0.8098 1.6328 0.8085 1.6499 0.8194 0.8134 1.6910 0.7637 0.8003 1.6140 0.8093 0.8157 1.6317 0.8089 0.7727 1.6267 0.7766 0.8098 1.6268 0.7741 0.8164 1.6113 0.8152 0.8174 1.5958 0.8174 0.8232 1.6193 0.7831 0.7659 0.8184 0.8088 1.6844 0.8168 0.8187 1.6357 0.8072 1.6907 0.7640 0.7730 0.7955 1.6390 0.8098 1.6328 0.8085 1.6499 0.8194 0.8134 1.6910 0.7637 0.8003 1.6140 0.8093 0.8157 1.6317 0.8089 0.7727 1.6267 0.7766 0.8098 1.6268 0.7741 0.8164 1.6113 0.8152 0.8174 1.5958 0.8174 0.8232 1.6193 0.7831 0.7659 0.8184 0.8088 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1135 0.1292 0.7642 0.6417 0.6480 0.1666 0.6609 0.1550 0.6669 0.7740 0.1644 0.1396 0.7617 0.6450 0.1070 0.1415 0.1466 0.6480 0.1440 0.1546 0.6662 0.1454 0.1087 0.1373 0.6610 0.6236 0.1876 0.7616 0.6105 0.1392 0.1869 0.6982 0.7103 0.1613 0.6661 0.7746 0.1611 0.7708 0.6679 0.1505 0.7754 0.6539 0.7030 0.6743 0.6873 0.6726 0.7670 0.6577 0 32 0 35 0 39 0 41 1 9 1 28 2 11 2 37 3 4 3 7 3 41 4 9 5 6 5 8 5 21 5 23 8 13 9 10 9 33 10 13 11 12 11 14 11 20 12 16 13 14 13 15 15 34 16 17 16 18 16 27 18 31 19 20 19 21 19 30 22 23 22 24 22 40 25 26 25 27 25 36 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018612035 -1067.933001245683 -0.33755 -0.09239 -0.42994 0.23286 0.02580 0.25866 -0.23528 0.03765 -0.19764 0.53927 1.37072 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-3.2286,-1.3295,-1.49;-.0343,-2.3801,1.7313;2.076,1.2525,-.7269;-3.4777,-2.1951,1.0786;-2.5084,-2.2561,1.2208;.6893,1.8644,2.7348;.1091,1.9669,3.4956;-3.7433,-1.4138,1.5746;.1419,1.4508,2.0293;-.7573,-2.144,1.1037;-.6716,-1.1722,.975;2.1447,.3025,-.4857;1.8126,-.1987,-1.2599;-.4267,.5159,.6799;.4412,.4304,.2363;-1.0551,.8321,-.0211;.9616,-.9843,-2.597;1.5059,-1.446,-3.2431;.3268,-1.6606,-2.2358;2.6034,-.2452,2.2547;2.5195,-.1421,1.2897;2.0138,.4432,2.6046;1.8731,3.9827,1.4982;1.4258,3.269,2.0012;2.8047,3.882,1.7179;-.4083,1.2296,-3.424;.215,1.9512,-3.2956;.098,.4241,-3.1853;1.3323,-2.5937,2.7601;1.8682,-3.261,2.3215;1.8103,-1.7472,2.5965;-.7525,-2.7307,-1.5842;-1.6243,-2.328,-1.7472;-.6423,-2.6228,-.6154;-2.1208,1.2213,-1.2575;-2.5864,.369,-1.3658;-1.5303,1.2769,-2.0389;1.6795,2.9535,-1.0176;.7324,2.8454,-1.1512;-4.0317,-1.5059,-1.9898;1.7549,3.3544,-.1211;-3.41,-1.6396,-.572; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1277.9979504122 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 3.071e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:-3.2286,-1.3295,-1.49;-.0343,-2.3801,1.7313;2.076,1.2525,-.7269;-3.4777,-2.1951,1.0786;-2.5084,-2.2561,1.2208;.6893,1.8644,2.7348;.1091,1.9669,3.4956;-3.7433,-1.4138,1.5746;.1419,1.4508,2.0293;-.7573,-2.144,1.1037;-.6716,-1.1722,.975;2.1447,.3025,-.4857;1.8126,-.1987,-1.2599;-.4267,.5159,.6799;.4412,.4304,.2363;-1.0551,.8321,-.0211;.9616,-.9843,-2.597;1.5059,-1.446,-3.2431;.3268,-1.6606,-2.2358;2.6034,-.2452,2.2547;2.5195,-.1421,1.2897;2.0138,.4432,2.6046;1.8731,3.9827,1.4982;1.4258,3.269,2.0012;2.8047,3.882,1.7179;-.4083,1.2296,-3.424;.215,1.9512,-3.2956;.098,.4241,-3.1853;1.3323,-2.5937,2.7601;1.8682,-3.261,2.3215;1.8103,-1.7472,2.5965;-.7525,-2.7307,-1.5842;-1.6243,-2.328,-1.7472;-.6423,-2.6228,-.6154;-2.1208,1.2213,-1.2575;-2.5864,.369,-1.3658;-1.5303,1.2769,-2.0389;1.6795,2.9535,-1.0176;.7324,2.8454,-1.1512;-4.0317,-1.5059,-1.9898;1.7549,3.3544,-.1211;-3.41,-1.6396,-.572; 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 3012 GEPOL Volume 1608.5475 GEPOL Surface-area 1256.8335 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04652598 1277.99795041 -2346.04447640 -4020.46855480 1674.42407841 -0.10014287 -2129.33548391 1061.28895793 2.00636732 70.000008271493 70.000008271493 140.000016542985 -70.153846412664 -6.264029037654 -76.417875450318 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3614 -530.3250 -530.2853 -530.1216 -530.1166 -530.0813 -530.0489 -530.0276 -530.0233 -529.9770 -529.9370 -529.9063 -529.9045 -529.7916 -30.6040 -30.4610 -30.3684 -30.2351 -30.1638 -30.1045 -30.0331 -29.9804 -29.9300 -29.7066 -29.6763 -29.5177 -29.4152 -29.3332 -16.4020 -16.2193 -16.1406 -16.0463 -15.9552 -15.9279 -15.8893 -15.8215 -15.8000 -15.7681 -15.6981 -15.6472 -15.6113 -15.5189 -13.4512 -13.2878 -13.2078 -12.9861 -12.9025 -12.4693 -12.3767 -12.2717 -12.0919 -12.0396 -11.8287 -11.6338 -11.5476 -11.2545 -10.2312 -10.2038 -10.1560 -10.0576 -10.0438 -10.0013 -9.9908 -9.9430 -9.9145 -9.9108 -9.8809 -9.7958 -9.7777 -9.7122 2.4260 3.5268 3.6749 4.2422 4.5320 4.9722 4.9957 5.4220 5.7464 6.2000 6.3512 6.9220 7.0538 7.6516 8.0181 8.3580 8.6404 8.7986 9.0181 9.1192 9.1934 9.4528 9.5002 9.7203 9.9364 9.9756 10.2194 10.3071 21.7674 22.2817 22.4461 22.6330 22.6701 22.8311 23.0803 23.4555 23.7106 24.0919 24.1482 24.3767 24.6494 25.0553 25.1972 25.2642 25.5027 25.5573 25.8660 26.0177 26.1975 26.4129 26.7437 26.8258 27.0731 27.4306 27.5438 27.6196 27.8662 27.9357 28.1544 28.4003 28.5481 29.1237 29.2178 29.3157 30.0770 30.3227 30.4312 30.8121 30.9874 31.1526 31.2886 31.5028 31.6095 31.6521 32.1190 32.2489 32.4461 32.7458 33.0936 33.1474 33.2009 33.5578 33.7470 33.7815 33.9785 34.6776 34.9167 35.2266 35.7496 36.0947 36.5305 36.6657 38.3296 38.7409 39.4770 39.7023 40.4297 40.9067 46.7392 47.5328 47.6023 47.6712 48.0200 48.1690 48.2129 48.2699 48.2956 48.3027 48.3631 48.4260 48.4411 48.4543 48.4730 48.5366 48.5682 48.6023 48.6371 48.6564 48.7488 48.7769 48.8327 48.8422 48.8652 48.8846 48.9243 48.9359 49.0439 49.0543 49.0971 49.2746 49.3341 49.3677 49.3947 49.6933 49.8893 50.3381 50.6979 50.8273 51.2159 52.1327 52.6308 52.8497 53.1771 53.4568 53.6735 53.9758 54.1456 54.3727 54.5384 54.6255 55.0366 55.2684 55.9401 56.9084 68.0601 68.3090 68.4533 68.5618 68.6711 68.8967 69.1661 69.3864 69.4493 69.8476 70.5796 71.5077 71.8054 72.6316 73.6493 73.7259 74.4505 74.5315 74.6932 74.7690 74.8738 75.0341 75.2648 75.4860 75.6580 76.0701 76.5739 77.0638 687.7962 688.3572 689.0860 689.6919 690.6186 693.1804 694.0768 694.6696 694.9717 695.1463 696.0067 696.4650 696.8837 697.7277 -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 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 H H -0.896896 0.462129 0.455746 -0.910193 0.465013 -0.895626 0.470799 0.459846 0.473830 -0.947130 0.462330 -0.941371 0.464351 -0.936898 0.453784 0.467128 -0.901669 0.470010 0.475580 -0.931533 0.459069 0.450616 -0.913022 0.464171 0.459573 -0.915775 0.458876 0.463054 -0.916440 0.458136 0.459704 -0.938062 0.452286 0.456103 -0.950033 0.453705 0.451917 -0.918901 0.454417 0.468180 0.458275 0.464923 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 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 H H 8.8969 0.5379 0.5443 8.9102 0.5350 8.8956 0.5292 0.5402 0.5262 8.9471 0.5377 8.9414 0.5356 8.9369 0.5462 0.5329 8.9017 0.5300 0.5244 8.9315 0.5409 0.5494 8.9130 0.5358 0.5404 8.9158 0.5411 0.5369 8.9164 0.5419 0.5403 8.9381 0.5477 0.5439 8.9500 0.5463 0.5481 8.9189 0.5456 0.5318 0.5417 0.5351 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 1.0000 1.0000 -0.8969 0.4621 0.4557 -0.9102 0.4650 -0.8956 0.4708 0.4598 0.4738 -0.9471 0.4623 -0.9414 0.4644 -0.9369 0.4538 0.4671 -0.9017 0.4700 0.4756 -0.9315 0.4591 0.4506 -0.9130 0.4642 0.4596 -0.9158 0.4589 0.4631 -0.9164 0.4581 0.4597 -0.9381 0.4523 0.4561 -0.9500 0.4537 0.4519 -0.9189 0.4544 0.4682 0.4583 0.4649 1.6844 0.8168 0.8187 1.6357 0.8072 1.6907 0.7640 0.7730 0.7955 1.6390 0.8098 1.6327 0.8085 1.6500 0.8194 0.8135 1.6910 0.7637 0.8003 1.6140 0.8093 0.8157 1.6317 0.8089 0.7727 1.6267 0.7766 0.8098 1.6268 0.7741 0.8164 1.6113 0.8152 0.8174 1.5958 0.8174 0.8232 1.6193 0.7831 0.7659 0.8184 0.8088 1.6844 0.8168 0.8187 1.6357 0.8072 1.6907 0.7640 0.7730 0.7955 1.6390 0.8098 1.6327 0.8085 1.6500 0.8194 0.8135 1.6910 0.7637 0.8003 1.6140 0.8093 0.8157 1.6317 0.8089 0.7727 1.6267 0.7766 0.8098 1.6268 0.7741 0.8164 1.6113 0.8152 0.8174 1.5958 0.8174 0.8232 1.6193 0.7831 0.7659 0.8184 0.8088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1135 0.1292 0.7642 0.6417 0.6480 0.1666 0.6609 0.1550 0.6669 0.7740 0.1644 0.1395 0.7617 0.6450 0.1069 0.1415 0.1466 0.6480 0.1440 0.1546 0.6662 0.1454 0.1087 0.1373 0.6611 0.6236 0.1876 0.7616 0.6105 0.1391 0.1869 0.6982 0.7103 0.1613 0.6661 0.7746 0.1612 0.7708 0.6679 0.1505 0.7754 0.6539 0.7030 0.6743 0.6873 0.6726 0.7670 0.6577 0 32 0 35 0 39 0 41 1 9 1 28 2 11 2 37 3 4 3 7 3 41 4 9 5 6 5 8 5 21 5 23 8 13 9 10 9 33 10 13 11 12 11 14 11 20 12 16 13 14 13 15 15 34 16 17 16 18 16 27 18 31 19 20 19 21 19 30 22 23 22 24 22 40 25 26 25 27 25 36 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018612035 -1067.933019408851 -0.33755 -0.09243 -0.42997 0.23286 0.02569 0.25855 -0.23528 0.03765 -0.19764 0.53924 1.37065