Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 45 46 47 B F F F 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 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3315,.9348,-1.522;.9881,.1596,-2.5033;.9081,2.2148,-1.4917;-1.0213,1.088,-1.9387;.4261,.3416,-.2151;-3.6728,2.0635,-.075;3.4423,-1.7101,.0694;-.108,-2.9931,-2.4743;.4041,-2.3576,-2.9843;.8374,2.6982,3.0219;.0518,2.3467,2.5537;.1957,-2.8538,-1.5494;.7521,2.3512,3.9154;-2.9949,2.7428,.1361;-2.4402,2.7683,-.6507;3.166,-2.2022,.8752;3.056,-1.5112,1.5378;-.2505,-.5931,3.5238;.6566,-.4966,3.2129;-.7342,.0845,3.0242;-2.4163,-1.564,-2.151;-1.6105,-2.1118,-2.2856;-2.1137,-.6609,-2.3039;3.7685,-.7738,-1.3837;2.9006,-.7137,-1.7979;3.9142,.126,-1.0199;-1.2141,1.3979,1.6835;-1.902,1.9069,1.1948;-.6379,1.0151,.9851;.5759,-2.3507,.0418;1.4975,-2.3929,.3827;-.0221,-2.5779,.7931;-2.9581,-1.1832,.4631;-2.3623,-.4694,.721;-2.7049,-1.3936,-.4697;2.4272,.8046,1.7649;1.7733,.5544,1.0874;1.9679,1.5079,2.2706;-1.1683,-2.7755,2.0608;-1.9062,-2.3687,1.5751;-.8457,-2.0559,2.6411;4.0044,1.7415,-.2601;3.3611,2.2206,-.7921;3.5022,1.4825,.5432;-4.7904,.7573,-.4545;-4.2631,.0228,-.0869;.3949,-.6427,-.1956;-4.6814,.6686,-1.4069; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2100.9566366541 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 1.855e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.051 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 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3315,.9348,-1.522;.9881,.1596,-2.5033;.9081,2.2148,-1.4917;-1.0213,1.088,-1.9387;.4261,.3416,-.2151;-3.6728,2.0635,-.075;3.4423,-1.7101,.0694;-.108,-2.9931,-2.4743;.4041,-2.3576,-2.9843;.8374,2.6982,3.0219;.0518,2.3467,2.5537;.1957,-2.8538,-1.5494;.7521,2.3512,3.9154;-2.9949,2.7428,.1361;-2.4402,2.7683,-.6507;3.166,-2.2022,.8752;3.056,-1.5112,1.5378;-.2505,-.5931,3.5238;.6566,-.4966,3.2129;-.7342,.0845,3.0242;-2.4163,-1.564,-2.151;-1.6105,-2.1118,-2.2856;-2.1137,-.6609,-2.3039;3.7685,-.7738,-1.3837;2.9006,-.7137,-1.7979;3.9142,.126,-1.0199;-1.2141,1.3979,1.6835;-1.902,1.9069,1.1948;-.6379,1.0151,.9851;.5759,-2.3507,.0418;1.4975,-2.3929,.3827;-.0221,-2.5779,.7931;-2.9581,-1.1832,.4631;-2.3623,-.4694,.721;-2.7049,-1.3936,-.4697;2.4272,.8046,1.7649;1.7733,.5544,1.0874;1.9679,1.5079,2.2706;-1.1683,-2.7755,2.0608;-1.9062,-2.3687,1.5751;-.8457,-2.0559,2.6411;4.0044,1.7415,-.2601;3.3611,2.2206,-.7921;3.5022,1.4825,.5432;-4.7904,.7573,-.4545;-4.2631,.0228,-.0869;.3949,-.6427,-.1956;-4.6814,.6686,-1.4069; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3425 GEPOL Volume 2071.6073 GEPOL Surface-area 1515.4717 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89597110 2100.95663665 -3568.85260775 -6240.47307064 2671.62046289 -0.14968036 -2926.63448934 1458.73851824 2.00627765 91.000192760159 91.000192760159 182.000385520319 -94.275890980904 -8.209954005928 -102.485844986832 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3439 -681.2893 -681.1839 -530.2427 -530.2393 -530.1801 -530.0631 -530.0616 -530.0270 -530.0128 -530.0098 -530.0093 -530.0038 -529.9927 -529.9826 -529.9446 -529.8785 -529.6439 -191.5826 -35.1906 -33.9209 -33.8384 -30.5102 -30.3776 -30.3190 -30.2739 -30.1625 -30.1315 -30.0049 -29.9449 -29.8856 -29.7602 -29.6724 -29.5851 -29.5713 -29.4335 -29.1304 -16.9740 -16.1464 -16.0324 -16.0131 -15.9520 -15.9074 -15.9061 -15.8036 -15.7756 -15.7495 -15.7312 -15.7115 -15.6668 -15.6077 -15.5307 -15.4640 -14.8176 -14.6818 -13.4032 -13.1019 -12.8789 -12.7755 -12.7623 -12.6663 -12.5604 -12.5474 -12.4298 -12.3684 -12.3018 -12.2522 -12.1712 -12.0447 -12.0201 -11.8624 -11.6512 -11.5553 -11.4837 -11.1673 -10.5939 -10.1113 -10.1012 -10.0379 -10.0071 -9.9848 -9.9488 -9.9310 -9.9154 -9.9011 -9.8703 -9.8304 -9.8114 -9.8056 -9.7434 -9.5731 2.2049 3.1962 3.5015 4.0831 4.6099 4.7146 4.9217 5.3906 5.5519 5.8990 6.1547 6.3371 6.8570 7.2252 7.3211 7.8086 8.0606 8.2110 8.3066 8.4769 8.7879 8.8929 9.0597 9.0877 9.3989 9.4612 9.4750 9.6326 9.8555 9.9931 10.0689 10.2792 11.6005 13.3025 14.2891 14.4345 15.4842 21.8427 22.3227 22.3907 22.6613 22.9138 23.2334 23.4923 23.5606 23.7873 23.8426 23.9256 24.1345 24.6562 24.8748 24.9283 25.2613 25.3206 25.4540 25.6638 25.8268 25.9898 26.0912 26.3190 26.4777 26.6414 26.8290 26.9628 27.1638 27.3396 27.5250 27.7539 27.9486 27.9714 28.3824 28.5150 28.6656 29.0015 29.1355 29.2121 29.2174 29.6149 29.9478 30.2167 30.3595 30.6263 30.7255 30.8374 30.9897 31.2701 31.3818 31.3912 31.7038 31.9075 32.0396 32.1442 32.5116 32.6319 32.6843 32.7282 32.8011 33.1168 33.2750 33.6617 33.9348 33.9851 34.3683 34.4956 34.7623 35.2117 35.3096 35.8309 36.2298 36.6079 36.9971 37.2298 37.3418 37.5986 37.8271 38.1425 38.2665 39.1529 39.2835 39.4019 39.7909 40.5237 40.7470 41.1145 41.9003 42.3229 42.6595 43.3237 45.2382 46.4318 46.8247 47.3617 47.6147 47.8795 47.9525 48.0738 48.1211 48.1724 48.2316 48.2593 48.3028 48.3355 48.3610 48.4392 48.4728 48.5872 48.6669 48.6748 48.6819 48.7174 48.7358 48.8012 48.8292 48.8525 48.8850 48.9369 48.9548 48.9809 49.0450 49.1597 49.2451 49.2933 49.3385 49.3711 49.4139 49.4299 49.5078 49.5477 49.6888 49.8198 49.9298 49.9962 50.2947 50.5447 50.6698 51.0600 51.1044 51.8079 52.2351 52.5838 52.9078 53.1630 53.3061 53.5867 53.8189 54.1920 54.5451 54.6964 55.0052 55.6060 55.6774 56.0234 56.2639 57.4105 58.1239 63.9325 66.4656 66.8681 67.0592 67.1993 67.7124 67.9872 68.2160 68.5451 68.8615 68.9760 69.2672 69.2814 69.7313 69.9045 70.2314 71.9779 72.4826 72.8133 73.2776 73.5437 74.1816 74.3114 74.3925 74.4214 74.5983 74.6198 75.0163 75.0708 75.3843 75.5293 75.9987 76.2129 77.2364 85.8906 87.8084 89.2060 89.5115 271.1683 687.4870 688.2807 689.5172 690.4610 691.0005 691.8293 693.2622 694.1071 694.7646 695.2205 695.7417 696.1143 696.4885 697.0936 698.3724 891.1423 891.2688 899.3725 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F 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 0.677637 -0.423261 -0.413137 -0.427386 -0.803748 0.457579 0.457223 -0.916493 0.453926 -0.910576 0.457717 0.468320 0.457186 -0.915795 0.456668 -0.917704 0.449127 -0.899662 0.449664 0.461884 -0.929538 0.455056 0.458284 -0.922932 0.455351 0.452711 -0.951349 0.462586 0.481779 -0.942353 0.461746 0.461207 -0.905530 0.443197 0.463575 -0.935208 0.458332 0.452932 -0.934538 0.449675 0.451960 -0.914320 0.455037 0.456513 -0.902504 0.455880 0.482458 0.460821 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 B F F F 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 4.3224 9.4233 9.4131 9.4274 8.8037 0.5424 0.5428 8.9165 0.5461 8.9106 0.5423 0.5317 0.5428 8.9158 0.5433 8.9177 0.5509 8.8997 0.5503 0.5381 8.9295 0.5449 0.5417 8.9229 0.5446 0.5473 8.9513 0.5374 0.5182 8.9424 0.5383 0.5388 8.9055 0.5568 0.5364 8.9352 0.5417 0.5471 8.9345 0.5503 0.5480 8.9143 0.5450 0.5435 8.9025 0.5441 0.5175 0.5392 5.0000 9.0000 9.0000 9.0000 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 0.6776 -0.4233 -0.4131 -0.4274 -0.8037 0.4576 0.4572 -0.9165 0.4539 -0.9106 0.4577 0.4683 0.4572 -0.9158 0.4567 -0.9177 0.4491 -0.8997 0.4497 0.4619 -0.9295 0.4551 0.4583 -0.9229 0.4554 0.4527 -0.9513 0.4626 0.4818 -0.9424 0.4617 0.4612 -0.9055 0.4432 0.4636 -0.9352 0.4583 0.4529 -0.9345 0.4497 0.4520 -0.9143 0.4550 0.4565 -0.9025 0.4559 0.4825 0.4608 3.6987 0.9780 0.9821 0.9740 1.8468 0.8183 0.8178 1.6313 0.7851 1.6314 0.8159 0.8044 0.7771 1.6299 0.7841 1.6258 0.7972 1.6440 0.7966 0.8042 1.6166 0.8227 0.7975 1.6187 0.7974 0.8229 1.6369 0.8159 0.7873 1.6462 0.8146 0.8177 1.6708 0.8130 0.8133 1.6283 0.8107 0.8230 1.6123 0.8164 0.8212 1.6289 0.7865 0.8184 1.6422 0.8161 0.7893 0.7731 3.6987 0.9780 0.9821 0.9740 1.8468 0.8183 0.8178 1.6313 0.7851 1.6314 0.8159 0.8044 0.7771 1.6299 0.7841 1.6258 0.7972 1.6440 0.7966 0.8042 1.6166 0.8227 0.7975 1.6187 0.7974 0.8229 1.6369 0.8159 0.7873 1.6462 0.8146 0.8177 1.6708 0.8130 0.8133 1.6283 0.8107 0.8230 1.6123 0.8164 0.8212 1.6289 0.7865 0.8184 1.6422 0.8161 0.7893 0.7731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8763 0.9311 0.8578 0.9167 0.1365 0.1112 0.6127 0.6630 0.1553 0.6623 0.1563 0.7699 0.6602 0.1633 0.6744 0.7744 0.1493 0.1375 0.1424 0.7636 0.1635 0.7599 0.1659 0.7613 0.7046 0.1401 0.6609 0.7329 0.1688 0.7450 0.6696 0.1547 0.6487 0.6362 0.6447 0.6346 0.1621 0.1785 0.7398 0.6421 0.1092 0.1320 0.6837 0.6727 0.1515 0.7074 0.6810 0.7651 0.6663 0.6830 0.7721 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024211137 -1467.752839502524 -3.47227 2.57483 -0.89744 -9.37544 10.36810 0.99266 17.82023 -17.30846 0.51177 1.43272 3.64168 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 45 46 47 B F F F 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 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3357,.9342,-1.5188;.9963,.1586,-2.4984;.9127,2.214,-1.4867;-1.0158,1.0872,-1.9412;.4266,.3403,-.2119;-3.675,2.0629,-.0754;3.4412,-1.7113,.0668;-.1073,-2.9928,-2.4748;.4036,-2.3555,-2.984;.8358,2.6991,3.0209;.0496,2.3475,2.5538;.1951,-2.8525,-1.5496;.7498,2.3516,3.9142;-2.9955,2.7418,.1324;-2.4425,2.7651,-.6553;3.1649,-2.201,.8743;3.0548,-1.5086,1.5353;-.2506,-.5936,3.5235;.6561,-.4972,3.2116;-.7337,.084,3.0238;-2.4134,-1.5611,-2.1483;-1.6084,-2.108,-2.2911;-2.1124,-.6577,-2.3013;3.7682,-.7751,-1.3865;2.9004,-.7134,-1.8007;3.915,.1242,-1.0219;-1.2161,1.3964,1.6863;-1.9037,1.905,1.1966;-.6374,1.0181,.988;.5758,-2.3516,.0427;1.4981,-2.3936,.3828;-.0221,-2.5807,.7935;-2.958,-1.1815,.4654;-2.3646,-.4656,.7242;-2.7015,-1.3913,-.4664;2.4265,.8065,1.7635;1.7714,.5556,1.0872;1.967,1.5083,2.271;-1.1683,-2.7767,2.0604;-1.9072,-2.3702,1.5758;-.8463,-2.0563,2.6401;4.0048,1.7403,-.2643;3.3578,2.2172,-.794;3.5049,1.4827,.541;-4.7922,.7574,-.4537;-4.2657,.0219,-.0864;.3945,-.644,-.1919;-4.6839,.6675,-1.406; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2101.1751670642 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 1.855e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.051 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 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3357,.9342,-1.5188;.9963,.1586,-2.4984;.9127,2.214,-1.4867;-1.0158,1.0872,-1.9412;.4266,.3403,-.2119;-3.675,2.0629,-.0754;3.4412,-1.7113,.0668;-.1073,-2.9928,-2.4748;.4036,-2.3555,-2.984;.8358,2.6991,3.0209;.0496,2.3475,2.5538;.1951,-2.8525,-1.5496;.7498,2.3516,3.9142;-2.9955,2.7418,.1324;-2.4425,2.7651,-.6553;3.1649,-2.201,.8743;3.0548,-1.5086,1.5353;-.2506,-.5936,3.5235;.6561,-.4972,3.2116;-.7337,.084,3.0238;-2.4134,-1.5611,-2.1483;-1.6084,-2.108,-2.2911;-2.1124,-.6577,-2.3013;3.7682,-.7751,-1.3865;2.9004,-.7134,-1.8007;3.915,.1242,-1.0219;-1.2161,1.3964,1.6863;-1.9037,1.905,1.1966;-.6374,1.0181,.988;.5758,-2.3516,.0427;1.4981,-2.3936,.3828;-.0221,-2.5807,.7935;-2.958,-1.1815,.4654;-2.3646,-.4656,.7242;-2.7015,-1.3913,-.4664;2.4265,.8065,1.7635;1.7714,.5556,1.0872;1.967,1.5083,2.271;-1.1683,-2.7767,2.0604;-1.9072,-2.3702,1.5758;-.8463,-2.0563,2.6401;4.0048,1.7403,-.2643;3.3578,2.2172,-.794;3.5049,1.4827,.541;-4.7922,.7574,-.4537;-4.2657,.0219,-.0864;.3945,-.644,-.1919;-4.6839,.6675,-1.406; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3428 GEPOL Volume 2071.3036 GEPOL Surface-area 1515.0699 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89612818 2101.17516706 -3569.07129524 -6240.91644083 2671.84514559 -0.14955754 -2926.63126854 1458.73514037 2.00628009 91.000192673064 91.000192673064 182.000385346127 -94.275395448864 -8.209953246748 -102.485348695612 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3428 -681.2951 -681.1957 -530.2369 -530.2362 -530.1797 -530.0627 -530.0618 -530.0351 -530.0121 -530.0096 -530.0044 -530.0011 -529.9853 -529.9789 -529.9572 -529.8784 -529.6521 -191.5876 -35.1897 -33.9194 -33.8426 -30.5094 -30.3766 -30.3189 -30.2747 -30.1615 -30.1309 -30.0049 -29.9445 -29.8860 -29.7591 -29.6754 -29.5845 -29.5714 -29.4339 -29.1320 -16.9774 -16.1469 -16.0303 -16.0117 -15.9466 -15.9048 -15.9029 -15.8034 -15.7734 -15.7502 -15.7302 -15.7094 -15.6632 -15.6051 -15.5272 -15.4630 -14.8173 -14.6832 -13.4039 -13.1051 -12.8810 -12.7764 -12.7640 -12.6687 -12.5615 -12.5486 -12.4307 -12.3724 -12.3037 -12.2524 -12.1722 -12.0470 -12.0193 -11.8643 -11.6518 -11.5562 -11.4856 -11.1707 -10.5963 -10.1123 -10.1003 -10.0374 -10.0066 -9.9836 -9.9506 -9.9316 -9.9152 -9.8996 -9.8722 -9.8294 -9.8107 -9.8056 -9.7414 -9.5768 2.2063 3.1974 3.5042 4.0855 4.6105 4.7171 4.9236 5.3937 5.5549 5.8995 6.1606 6.3388 6.8598 7.2262 7.3224 7.8086 8.0648 8.2115 8.3103 8.4752 8.7902 8.8939 9.0534 9.0840 9.3957 9.4592 9.4763 9.6304 9.8527 9.9897 10.0682 10.2699 11.6013 13.2974 14.2844 14.4264 15.4690 21.8408 22.3220 22.3883 22.6614 22.9106 23.2310 23.4889 23.5548 23.7869 23.8409 23.9261 24.1355 24.6560 24.8756 24.9270 25.2567 25.3270 25.4527 25.6647 25.8248 25.9936 26.0956 26.3182 26.4828 26.6401 26.8314 26.9673 27.1658 27.3357 27.5306 27.7576 27.9521 27.9759 28.3865 28.5189 28.6666 29.0057 29.1386 29.2086 29.2190 29.6221 29.9459 30.2178 30.3732 30.6304 30.7269 30.8340 30.9967 31.2644 31.3821 31.3948 31.7058 31.9048 32.0452 32.1440 32.5111 32.6278 32.6840 32.7256 32.7996 33.1180 33.2736 33.6592 33.9403 33.9859 34.3647 34.4996 34.7585 35.2192 35.3114 35.8323 36.2319 36.6071 37.0028 37.2342 37.3420 37.5986 37.8349 38.1425 38.2738 39.1542 39.3110 39.4035 39.7957 40.5238 40.7528 41.1182 41.9007 42.3262 42.6796 43.3243 45.2266 46.4250 46.8134 47.3620 47.6199 47.8790 47.9517 48.0712 48.1194 48.1710 48.2312 48.2577 48.3028 48.3357 48.3570 48.4349 48.4715 48.5866 48.6671 48.6757 48.6863 48.7192 48.7349 48.8024 48.8304 48.8552 48.8833 48.9398 48.9534 48.9818 49.0451 49.1547 49.2445 49.2894 49.3262 49.3708 49.4127 49.4288 49.5034 49.5454 49.6797 49.8220 49.9374 49.9970 50.2917 50.5348 50.6619 51.0572 51.1139 51.8075 52.2333 52.5834 52.9068 53.1724 53.3025 53.5841 53.8244 54.1907 54.5499 54.6950 55.0076 55.5985 55.6755 56.0170 56.2655 57.4061 58.1120 63.9220 66.4799 66.8482 67.0530 67.1897 67.7106 67.9920 68.2194 68.5263 68.8599 68.9782 69.2587 69.2844 69.7349 69.9102 70.2363 71.9685 72.4840 72.7988 73.2894 73.5286 74.1821 74.3017 74.3743 74.4222 74.5917 74.6350 74.9945 75.0767 75.3908 75.5325 75.9890 76.1945 77.2374 85.8756 87.7911 89.1977 89.4965 271.1463 687.4840 688.2858 689.5239 690.4703 690.9970 691.8349 693.2614 694.1093 694.7657 695.2188 695.7441 696.1085 696.4846 697.0862 698.3636 891.1222 891.2554 899.3524 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F 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 0.678524 -0.423633 -0.413055 -0.427487 -0.803820 0.457564 0.457240 -0.916441 0.453919 -0.910498 0.457694 0.468227 0.457165 -0.915988 0.456617 -0.917652 0.449149 -0.899713 0.449642 0.461897 -0.929591 0.455018 0.458242 -0.923162 0.455298 0.452669 -0.950997 0.462689 0.481825 -0.942463 0.461763 0.461233 -0.905505 0.443101 0.463553 -0.935464 0.458399 0.452849 -0.934460 0.449666 0.451951 -0.914255 0.455063 0.456460 -0.902400 0.455865 0.482478 0.460824 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 B F F F 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 4.3215 9.4236 9.4131 9.4275 8.8038 0.5424 0.5428 8.9164 0.5461 8.9105 0.5423 0.5318 0.5428 8.9160 0.5434 8.9177 0.5509 8.8997 0.5504 0.5381 8.9296 0.5450 0.5418 8.9232 0.5447 0.5473 8.9510 0.5373 0.5182 8.9425 0.5382 0.5388 8.9055 0.5569 0.5364 8.9355 0.5416 0.5472 8.9345 0.5503 0.5480 8.9143 0.5449 0.5435 8.9024 0.5441 0.5175 0.5392 5.0000 9.0000 9.0000 9.0000 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 0.6785 -0.4236 -0.4131 -0.4275 -0.8038 0.4576 0.4572 -0.9164 0.4539 -0.9105 0.4577 0.4682 0.4572 -0.9160 0.4566 -0.9177 0.4491 -0.8997 0.4496 0.4619 -0.9296 0.4550 0.4582 -0.9232 0.4553 0.4527 -0.9510 0.4627 0.4818 -0.9425 0.4618 0.4612 -0.9055 0.4431 0.4636 -0.9355 0.4584 0.4528 -0.9345 0.4497 0.4520 -0.9143 0.4551 0.4565 -0.9024 0.4559 0.4825 0.4608 3.6974 0.9777 0.9823 0.9740 1.8468 0.8183 0.8177 1.6314 0.7851 1.6315 0.8159 0.8045 0.7771 1.6295 0.7842 1.6259 0.7972 1.6439 0.7966 0.8043 1.6164 0.8227 0.7975 1.6185 0.7976 0.8229 1.6377 0.8158 0.7872 1.6461 0.8145 0.8177 1.6709 0.8132 0.8133 1.6279 0.8106 0.8230 1.6125 0.8164 0.8212 1.6291 0.7866 0.8184 1.6424 0.8161 0.7894 0.7731 3.6974 0.9777 0.9823 0.9740 1.8468 0.8183 0.8177 1.6314 0.7851 1.6315 0.8159 0.8045 0.7771 1.6295 0.7842 1.6259 0.7972 1.6439 0.7966 0.8043 1.6164 0.8227 0.7975 1.6185 0.7976 0.8229 1.6377 0.8158 0.7872 1.6461 0.8145 0.8177 1.6709 0.8132 0.8133 1.6279 0.8106 0.8230 1.6125 0.8164 0.8212 1.6291 0.7866 0.8184 1.6424 0.8161 0.7894 0.7731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8752 0.9309 0.8577 0.9167 0.1363 0.1116 0.6125 0.6629 0.1554 0.6623 0.1563 0.7699 0.6603 0.1633 0.6745 0.7745 0.1493 0.1375 0.1424 0.7637 0.1631 0.7598 0.1662 0.7614 0.7045 0.1400 0.6609 0.7328 0.1686 0.7446 0.6696 0.1547 0.6490 0.6364 0.6445 0.6345 0.1622 0.1786 0.7397 0.6423 0.1092 0.1320 0.6834 0.6729 0.1513 0.7074 0.6810 0.7649 0.6666 0.6831 0.7721 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024217366 -1467.752885037611 -3.53174 2.61599 -0.91574 -9.36571 10.36357 0.99787 17.79423 -17.28398 0.51025 1.44730 3.67875 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 45 46 47 B F F F 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 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3491,.9311,-1.5056;1.016,.1523,-2.4827;.9327,2.2077,-1.4676;-.9984,1.0899,-1.9426;.4263,.3329,-.1997;-3.6827,2.057,-.0867;3.4389,-1.7079,.0592;-.1061,-2.9877,-2.4784;.4053,-2.3484,-2.9852;.8302,2.7037,3.0192;.0433,2.3523,2.5533;.1957,-2.8483,-1.5529;.7407,2.3529,3.9111;-3.0017,2.735,.1196;-2.4491,2.7584,-.6674;3.1602,-2.1965,.8671;3.0499,-1.5047,1.5288;-.2519,-.5966,3.5213;.654,-.4987,3.208;-.7333,.0821,3.022;-2.4044,-1.5472,-2.145;-1.6021,-2.0978,-2.2875;-2.0985,-.6457,-2.2963;3.7706,-.78,-1.3974;2.9028,-.7186,-1.8117;3.9168,.1197,-1.0338;-1.2227,1.3957,1.6963;-1.9084,1.901,1.2011;-.6438,1.0161,1.0002;.5741,-2.3569,.0447;1.4986,-2.395,.3829;-.0235,-2.5896,.7951;-2.9522,-1.1713,.4709;-2.3669,-.452,.7422;-2.6774,-1.3726,-.4569;2.4213,.8097,1.7619;1.7673,.5613,1.0828;1.9628,1.5142,2.2668;-1.1702,-2.782,2.059;-1.9082,-2.3724,1.5757;-.847,-2.0607,2.6375;4.0058,1.7336,-.2752;3.3542,2.2074,-.8028;3.505,1.4805,.5302;-4.8023,.7539,-.4504;-4.273,.0196,-.0838;.3816,-.6515,-.1793;-4.6941,.6621,-1.4025; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2102.1983102692 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 1.849e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.056 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 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3491,.9311,-1.5056;1.016,.1523,-2.4827;.9327,2.2077,-1.4676;-.9984,1.0899,-1.9426;.4263,.3329,-.1997;-3.6827,2.057,-.0867;3.4389,-1.7079,.0592;-.1061,-2.9877,-2.4784;.4053,-2.3484,-2.9852;.8302,2.7037,3.0192;.0433,2.3523,2.5533;.1957,-2.8483,-1.5529;.7407,2.3529,3.9111;-3.0017,2.735,.1196;-2.4491,2.7584,-.6674;3.1602,-2.1965,.8671;3.0499,-1.5047,1.5288;-.2519,-.5966,3.5213;.654,-.4987,3.208;-.7333,.0821,3.022;-2.4044,-1.5472,-2.145;-1.6021,-2.0978,-2.2875;-2.0985,-.6457,-2.2963;3.7706,-.78,-1.3974;2.9028,-.7186,-1.8117;3.9168,.1197,-1.0338;-1.2227,1.3957,1.6963;-1.9084,1.901,1.2011;-.6438,1.0161,1.0002;.5741,-2.3569,.0447;1.4986,-2.395,.3829;-.0235,-2.5896,.7951;-2.9522,-1.1713,.4709;-2.3669,-.452,.7422;-2.6774,-1.3726,-.4569;2.4213,.8097,1.7619;1.7673,.5613,1.0828;1.9628,1.5142,2.2668;-1.1702,-2.782,2.059;-1.9082,-2.3724,1.5757;-.847,-2.0607,2.6375;4.0058,1.7336,-.2752;3.3542,2.2074,-.8028;3.505,1.4805,.5302;-4.8023,.7539,-.4504;-4.273,.0196,-.0838;.3816,-.6515,-.1793;-4.6941,.6621,-1.4025; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3423 GEPOL Volume 2069.8678 GEPOL Surface-area 1512.7531 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89659229 2102.19831027 -3570.09490256 -6242.93041157 2672.83550901 -0.14947068 -2926.62249271 1458.72590041 2.00628678 91.000231856903 91.000231856903 182.000463713806 -94.273978642009 -8.209981779077 -102.483960421086 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3455 -681.3062 -681.2114 -530.2445 -530.2359 -530.1876 -530.0652 -530.0453 -530.0417 -530.0145 -530.0119 -530.0021 -529.9912 -529.9789 -529.9777 -529.9736 -529.8846 -529.6580 -191.6147 -35.1874 -33.9164 -33.8526 -30.5112 -30.3758 -30.3200 -30.2773 -30.1605 -30.1303 -30.0075 -29.9451 -29.8884 -29.7576 -29.6819 -29.5851 -29.5717 -29.4370 -29.1330 -16.9852 -16.1490 -16.0202 -16.0088 -15.9309 -15.9032 -15.8949 -15.8037 -15.7647 -15.7506 -15.7280 -15.7047 -15.6520 -15.5983 -15.5135 -15.4619 -14.8153 -14.6871 -13.4048 -13.1155 -12.8855 -12.7790 -12.7629 -12.6692 -12.5713 -12.5557 -12.4301 -12.3864 -12.3086 -12.2567 -12.1762 -12.0562 -12.0270 -11.8698 -11.6556 -11.5572 -11.4922 -11.1792 -10.6004 -10.1169 -10.1043 -10.0378 -10.0086 -9.9845 -9.9532 -9.9332 -9.9130 -9.8988 -9.8740 -9.8290 -9.8082 -9.8041 -9.7416 -9.5859 2.2090 3.2054 3.5093 4.0924 4.6115 4.7223 4.9334 5.3992 5.5566 5.8984 6.1756 6.3475 6.8644 7.2298 7.3244 7.8166 8.0781 8.2173 8.3214 8.4698 8.7976 8.8985 9.0391 9.0813 9.3764 9.4455 9.4862 9.6224 9.8285 9.9799 10.0711 10.2432 11.6022 13.2808 14.2487 14.4192 15.4208 21.8364 22.3216 22.3849 22.6650 22.9086 23.2360 23.4710 23.5361 23.7914 23.8374 23.9276 24.1344 24.6583 24.8724 24.9127 25.2351 25.3447 25.4608 25.6675 25.8240 26.0101 26.1078 26.3154 26.4945 26.6403 26.8400 26.9864 27.1724 27.3336 27.5497 27.7740 27.9687 27.9907 28.4007 28.5286 28.6690 29.0295 29.1363 29.2038 29.2197 29.6316 29.9356 30.2207 30.4108 30.6504 30.7443 30.8233 31.0037 31.2558 31.3704 31.4176 31.7187 31.8966 32.0640 32.1528 32.5171 32.6240 32.6753 32.7286 32.7974 33.1243 33.2690 33.6793 33.9384 33.9803 34.3605 34.5105 34.7540 35.2439 35.3004 35.8484 36.2308 36.6017 37.0034 37.2429 37.3443 37.5797 37.8605 38.1608 38.3053 39.1694 39.3857 39.4180 39.8275 40.5573 40.7834 41.1313 41.8994 42.3447 42.7210 43.3607 45.1992 46.3996 46.7937 47.3567 47.6300 47.8736 47.9447 48.0648 48.1149 48.1685 48.2301 48.2565 48.2978 48.3311 48.3479 48.4217 48.4706 48.5813 48.6706 48.6748 48.6931 48.7228 48.7361 48.8096 48.8315 48.8604 48.8818 48.9504 48.9580 48.9803 49.0348 49.1497 49.2453 49.2833 49.2848 49.3693 49.4099 49.4251 49.4924 49.5353 49.6571 49.8308 49.9442 49.9917 50.2745 50.5033 50.6450 51.0511 51.1205 51.8037 52.2368 52.5960 52.9178 53.1895 53.2874 53.5774 53.8444 54.2044 54.5706 54.6969 54.9911 55.5821 55.6784 56.0131 56.2931 57.3842 58.0678 63.9000 66.5082 66.8036 67.0383 67.1903 67.7272 68.0168 68.2225 68.5202 68.8637 69.0076 69.2409 69.3177 69.7171 69.9443 70.2400 71.9160 72.4866 72.7639 73.3101 73.4799 74.1317 74.2527 74.3426 74.4274 74.5856 74.6828 74.9991 75.0366 75.3582 75.5190 75.9860 76.1311 77.1808 85.8461 87.7375 89.1553 89.4539 271.0617 687.4825 688.3100 689.5369 690.4943 690.9783 691.8603 693.2720 694.1305 694.7714 695.2219 695.7521 696.1125 696.4911 697.0725 698.3644 891.0470 891.2415 899.3046 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F 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 0.681556 -0.425480 -0.412469 -0.427819 -0.803460 0.457397 0.457313 -0.916329 0.453875 -0.910241 0.457733 0.468098 0.456931 -0.916615 0.456138 -0.917565 0.449378 -0.899783 0.449322 0.462103 -0.930028 0.454686 0.458169 -0.924109 0.455532 0.452699 -0.949178 0.462796 0.481848 -0.943388 0.462053 0.461471 -0.905247 0.442917 0.463081 -0.936975 0.459299 0.452288 -0.934158 0.449670 0.451824 -0.913711 0.455197 0.455887 -0.902061 0.455950 0.482502 0.460901 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 B F F F 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 4.3184 9.4255 9.4125 9.4278 8.8035 0.5426 0.5427 8.9163 0.5461 8.9102 0.5423 0.5319 0.5431 8.9166 0.5439 8.9176 0.5506 8.8998 0.5507 0.5379 8.9300 0.5453 0.5418 8.9241 0.5445 0.5473 8.9492 0.5372 0.5182 8.9434 0.5379 0.5385 8.9052 0.5571 0.5369 8.9370 0.5407 0.5477 8.9342 0.5503 0.5482 8.9137 0.5448 0.5441 8.9021 0.5441 0.5175 0.5391 5.0000 9.0000 9.0000 9.0000 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 0.6816 -0.4255 -0.4125 -0.4278 -0.8035 0.4574 0.4573 -0.9163 0.4539 -0.9102 0.4577 0.4681 0.4569 -0.9166 0.4561 -0.9176 0.4494 -0.8998 0.4493 0.4621 -0.9300 0.4547 0.4582 -0.9241 0.4555 0.4527 -0.9492 0.4628 0.4818 -0.9434 0.4621 0.4615 -0.9052 0.4429 0.4631 -0.9370 0.4593 0.4523 -0.9342 0.4497 0.4518 -0.9137 0.4552 0.4559 -0.9021 0.4559 0.4825 0.4609 3.6928 0.9758 0.9836 0.9739 1.8475 0.8185 0.8178 1.6316 0.7852 1.6319 0.8156 0.8047 0.7772 1.6279 0.7846 1.6263 0.7971 1.6439 0.7969 0.8040 1.6156 0.8231 0.7979 1.6178 0.7982 0.8228 1.6406 0.8156 0.7871 1.6451 0.8143 0.8173 1.6710 0.8137 0.8136 1.6261 0.8099 0.8235 1.6130 0.8163 0.8212 1.6302 0.7870 0.8189 1.6431 0.8158 0.7895 0.7730 3.6928 0.9758 0.9836 0.9739 1.8475 0.8185 0.8178 1.6316 0.7852 1.6319 0.8156 0.8047 0.7772 1.6279 0.7846 1.6263 0.7971 1.6439 0.7969 0.8040 1.6156 0.8231 0.7979 1.6178 0.7982 0.8228 1.6406 0.8156 0.7871 1.6451 0.8143 0.8173 1.6710 0.8137 0.8136 1.6261 0.8099 0.8235 1.6130 0.8163 0.8212 1.6302 0.7870 0.8189 1.6431 0.8158 0.7895 0.7730 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8706 0.9302 0.8568 0.9168 0.1355 0.1137 0.6117 0.6626 0.1560 0.6616 0.1569 0.7698 0.6605 0.1635 0.6749 0.7748 0.1488 0.1371 0.1424 0.7642 0.1615 0.7594 0.1673 0.7616 0.7043 0.1399 0.6612 0.7324 0.1678 0.7429 0.6696 0.1547 0.6504 0.6370 0.6429 0.6340 0.1630 0.1788 0.7391 0.6434 0.1091 0.1314 0.6808 0.6738 0.1502 0.7076 0.6812 0.7639 0.6684 0.6835 0.7720 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024254783 -1467.752969266819 -3.69470 2.75519 -0.93952 -9.32356 10.34339 1.01983 17.68909 -17.17661 0.51249 1.47830 3.75755 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 45 46 47 B F F F 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 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3525,.9296,-1.5018;1.0229,.1514,-2.4772;.935,2.2063,-1.4602;-.993,1.0886,-1.9439;.4247,.3309,-.1966;-3.6846,2.0547,-.0877;3.4375,-1.7081,.0561;-.1051,-2.9849,-2.48;.4084,-2.346,-2.9849;.828,2.7052,3.0192;.0411,2.3532,2.5535;.1961,-2.8487,-1.5538;.7398,2.3537,3.9109;-3.0036,2.7335,.1161;-2.4497,2.7528,-.6705;3.1582,-2.1952,.8645;3.049,-1.5024,1.5253;-.2519,-.598,3.5206;.6534,-.4986,3.2056;-.7358,.0809,3.0233;-2.3998,-1.5395,-2.1423;-1.5996,-2.0931,-2.2854;-2.091,-.6388,-2.2941;3.772,-.7822,-1.4;2.9042,-.7195,-1.8142;3.9192,.1172,-1.0359;-1.2263,1.3961,1.6966;-1.9106,1.9019,1.2006;-.6463,1.0163,1.0012;.5727,-2.3589,.0449;1.4974,-2.3946,.3826;-.0241,-2.5919,.7958;-2.9509,-1.1676,.4759;-2.3666,-.4472,.7449;-2.6798,-1.3697,-.4528;2.4202,.8115,1.7596;1.7645,.5607,1.0827;1.9614,1.515,2.2656;-1.1711,-2.7835,2.0593;-1.907,-2.3715,1.5749;-.8464,-2.0632,2.638;4.0062,1.7324,-.2792;3.3529,2.2039,-.8069;3.5071,1.479,.5272;-4.8052,.7517,-.4497;-4.2735,.0196,-.0827;.381,-.6537,-.1775;-4.6982,.6587,-1.402; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2102.7030511939 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 1.844e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.047 sec Total time needed 0.074 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 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3525,.9296,-1.5018;1.0229,.1514,-2.4772;.935,2.2063,-1.4602;-.993,1.0886,-1.9439;.4247,.3309,-.1966;-3.6846,2.0547,-.0877;3.4375,-1.7081,.0561;-.1051,-2.9849,-2.48;.4084,-2.346,-2.9849;.828,2.7052,3.0192;.0411,2.3532,2.5535;.1961,-2.8487,-1.5538;.7398,2.3537,3.9109;-3.0036,2.7335,.1161;-2.4497,2.7528,-.6705;3.1582,-2.1952,.8645;3.049,-1.5024,1.5253;-.2519,-.598,3.5206;.6534,-.4986,3.2056;-.7358,.0809,3.0233;-2.3998,-1.5395,-2.1423;-1.5996,-2.0931,-2.2854;-2.091,-.6388,-2.2941;3.772,-.7822,-1.4;2.9042,-.7195,-1.8142;3.9192,.1172,-1.0359;-1.2263,1.3961,1.6966;-1.9106,1.9019,1.2006;-.6463,1.0163,1.0012;.5727,-2.3589,.0449;1.4974,-2.3946,.3826;-.0241,-2.5919,.7958;-2.9509,-1.1676,.4759;-2.3666,-.4472,.7449;-2.6798,-1.3697,-.4528;2.4202,.8115,1.7596;1.7645,.5607,1.0827;1.9614,1.515,2.2656;-1.1711,-2.7835,2.0593;-1.907,-2.3715,1.5749;-.8464,-2.0632,2.638;4.0062,1.7324,-.2792;3.3529,2.2039,-.8069;3.5071,1.479,.5272;-4.8052,.7517,-.4497;-4.2735,.0196,-.0827;.381,-.6537,-.1775;-4.6982,.6587,-1.402; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3426 GEPOL Volume 2069.2509 GEPOL Surface-area 1511.8784 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1467.89686008 2102.70305119 -3570.59991127 -6243.93775200 2673.33784072 -0.14934479 -2926.62494667 1458.72808659 2.00628546 91.000229727924 91.000229727924 182.000459455847 -94.273962921934 -8.210076963131 -102.484039885064 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3494 -681.3162 -681.2202 -530.2513 -530.2353 -530.1841 -530.0624 -530.0444 -530.0430 -530.0189 -530.0137 -530.0021 -529.9931 -529.9870 -529.9674 -529.9656 -529.8809 -529.6666 -191.6155 -35.1942 -33.9219 -33.8599 -30.5115 -30.3752 -30.3184 -30.2755 -30.1583 -30.1306 -30.0076 -29.9446 -29.8887 -29.7565 -29.6828 -29.5853 -29.5709 -29.4370 -29.1372 -16.9914 -16.1517 -16.0224 -16.0096 -15.9298 -15.9068 -15.8968 -15.8052 -15.7647 -15.7486 -15.7298 -15.7058 -15.6524 -15.5986 -15.5136 -15.4631 -14.8203 -14.6926 -13.4073 -13.1146 -12.8897 -12.7818 -12.7658 -12.6680 -12.5744 -12.5578 -12.4317 -12.3847 -12.3085 -12.2565 -12.1781 -12.0554 -12.0242 -11.8712 -11.6573 -11.5595 -11.4933 -11.1834 -10.6050 -10.1164 -10.1049 -10.0373 -10.0082 -9.9838 -9.9541 -9.9324 -9.9125 -9.8971 -9.8746 -9.8290 -9.8079 -9.8039 -9.7406 -9.5907 2.2102 3.2073 3.5103 4.0951 4.6115 4.7276 4.9344 5.4025 5.5586 5.8997 6.1831 6.3505 6.8658 7.2295 7.3282 7.8196 8.0777 8.2175 8.3264 8.4680 8.7988 8.9027 9.0417 9.0804 9.3739 9.4405 9.4895 9.6202 9.8301 9.9791 10.0770 10.2429 11.6086 13.2855 14.2479 14.4246 15.4224 21.8404 22.3231 22.3848 22.6726 22.9104 23.2348 23.4712 23.5356 23.7942 23.8376 23.9322 24.1360 24.6575 24.8743 24.9115 25.2335 25.3436 25.4590 25.6698 25.8238 26.0120 26.1102 26.3164 26.4966 26.6406 26.8427 26.9877 27.1737 27.3339 27.5459 27.7730 27.9675 27.9921 28.3971 28.5323 28.6706 29.0324 29.1330 29.2018 29.2227 29.6267 29.9317 30.2179 30.4130 30.6496 30.7469 30.8238 31.0071 31.2483 31.3784 31.4249 31.7256 31.8979 32.0730 32.1522 32.5190 32.6204 32.6771 32.7233 32.7921 33.1279 33.2733 33.6797 33.9459 33.9763 34.3612 34.5143 34.7459 35.2485 35.3023 35.8520 36.2406 36.6025 37.0032 37.2532 37.3477 37.5798 37.8725 38.1574 38.3165 39.1791 39.4092 39.4313 39.8425 40.5704 40.7932 41.1428 41.8991 42.3466 42.7332 43.3704 45.2034 46.3953 46.8000 47.3579 47.6335 47.8775 47.9461 48.0663 48.1151 48.1675 48.2311 48.2570 48.2993 48.3310 48.3487 48.4219 48.4731 48.5814 48.6696 48.6720 48.6928 48.7225 48.7371 48.8090 48.8297 48.8593 48.8822 48.9509 48.9560 48.9793 49.0343 49.1458 49.2481 49.2865 49.2874 49.3725 49.4114 49.4274 49.4940 49.5406 49.6626 49.8364 49.9523 49.9985 50.2739 50.5109 50.6445 51.0619 51.1268 51.8063 52.2412 52.6083 52.9250 53.2030 53.2912 53.5815 53.8498 54.2072 54.5730 54.6994 54.9937 55.5789 55.6803 56.0116 56.2975 57.3852 58.0719 63.9175 66.4876 66.8048 67.0327 67.1951 67.7273 68.0135 68.2208 68.5150 68.8539 69.0006 69.2499 69.3181 69.7352 69.9610 70.2628 71.9182 72.4957 72.7738 73.2979 73.4795 74.1345 74.2600 74.3469 74.4143 74.5880 74.6753 75.0108 75.0437 75.3550 75.5205 75.9902 76.1325 77.1875 85.8576 87.7512 89.1525 89.4714 271.0719 687.4868 688.3157 689.5479 690.4920 690.9769 691.8648 693.2680 694.1353 694.7690 695.2268 695.7562 696.1071 696.4816 697.0703 698.3632 891.0459 891.2444 899.3116 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F 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 0.681319 -0.425366 -0.412311 -0.427559 -0.803233 0.457336 0.457322 -0.916336 0.453888 -0.910211 0.457722 0.468073 0.456908 -0.916621 0.456142 -0.917612 0.449410 -0.899677 0.449370 0.462108 -0.930272 0.454619 0.458183 -0.924201 0.455537 0.452667 -0.949245 0.462789 0.481955 -0.943329 0.462044 0.461402 -0.905312 0.442882 0.463119 -0.937045 0.459417 0.452182 -0.934236 0.449706 0.451768 -0.913769 0.455235 0.455889 -0.902019 0.455939 0.482534 0.460890 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 B F F F 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 4.3187 9.4254 9.4123 9.4276 8.8032 0.5427 0.5427 8.9163 0.5461 8.9102 0.5423 0.5319 0.5431 8.9166 0.5439 8.9176 0.5506 8.8997 0.5506 0.5379 8.9303 0.5454 0.5418 8.9242 0.5445 0.5473 8.9492 0.5372 0.5180 8.9433 0.5380 0.5386 8.9053 0.5571 0.5369 8.9370 0.5406 0.5478 8.9342 0.5503 0.5482 8.9138 0.5448 0.5441 8.9020 0.5441 0.5175 0.5391 5.0000 9.0000 9.0000 9.0000 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 0.6813 -0.4254 -0.4123 -0.4276 -0.8032 0.4573 0.4573 -0.9163 0.4539 -0.9102 0.4577 0.4681 0.4569 -0.9166 0.4561 -0.9176 0.4494 -0.8997 0.4494 0.4621 -0.9303 0.4546 0.4582 -0.9242 0.4555 0.4527 -0.9492 0.4628 0.4820 -0.9433 0.4620 0.4614 -0.9053 0.4429 0.4631 -0.9370 0.4594 0.4522 -0.9342 0.4497 0.4518 -0.9138 0.4552 0.4559 -0.9020 0.4559 0.4825 0.4609 3.6930 0.9762 0.9838 0.9744 1.8479 0.8186 0.8178 1.6315 0.7852 1.6318 0.8156 0.8047 0.7772 1.6279 0.7846 1.6263 0.7971 1.6440 0.7968 0.8039 1.6153 0.8231 0.7981 1.6178 0.7983 0.8229 1.6405 0.8156 0.7869 1.6452 0.8143 0.8174 1.6710 0.8140 0.8136 1.6259 0.8098 0.8236 1.6130 0.8164 0.8213 1.6301 0.7871 0.8189 1.6431 0.8158 0.7896 0.7730 3.6930 0.9762 0.9838 0.9744 1.8479 0.8186 0.8178 1.6315 0.7852 1.6318 0.8156 0.8047 0.7772 1.6279 0.7846 1.6263 0.7971 1.6440 0.7968 0.8039 1.6153 0.8231 0.7981 1.6178 0.7983 0.8229 1.6405 0.8156 0.7869 1.6452 0.8143 0.8174 1.6710 0.8140 0.8136 1.6259 0.8098 0.8236 1.6130 0.8164 0.8213 1.6301 0.7871 0.8189 1.6431 0.8158 0.7896 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8703 0.9301 0.8566 0.9170 0.1354 0.1140 0.6115 0.6626 0.1560 0.6615 0.1571 0.7697 0.6605 0.1634 0.6751 0.7748 0.1486 0.1368 0.1424 0.7642 0.1614 0.7593 0.1675 0.7615 0.7045 0.1398 0.6613 0.7319 0.1676 0.7425 0.6697 0.1546 0.6505 0.6369 0.6428 0.6340 0.1632 0.1788 0.7388 0.6435 0.1093 0.1314 0.6805 0.6741 0.1500 0.7074 0.6813 0.7637 0.6685 0.6835 0.7720 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024268226 -1467.753057485912 -3.73152 2.79313 -0.93839 -9.31846 10.33173 1.01326 17.65343 -17.14434 0.50910 1.47189 3.74124 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 45 46 47 B F F F 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 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3558,.9271,-1.4965;1.0269,.1486,-2.4701;.9388,2.2029,-1.4513;-.9872,1.0887,-1.9423;.4229,.3279,-.1924;-3.6875,2.0513,-.0904;3.4354,-1.7082,.0514;-.1004,-2.9826,-2.4819;.4128,-2.3433,-2.9863;.8251,2.7066,3.0195;.0379,2.3558,2.5535;.1997,-2.8474,-1.5553;.7379,2.356,3.9116;-3.0058,2.7296,.1123;-2.4517,2.747,-.6749;3.1558,-2.1937,.8604;3.0464,-1.4991,1.5193;-.252,-.5991,3.5197;.6526,-.4998,3.2018;-.7397,.0788,3.0243;-2.3883,-1.5272,-2.1339;-1.5903,-2.0816,-2.2855;-2.0801,-.6259,-2.2867;3.7762,-.7867,-1.4032;2.9084,-.7233,-1.8177;3.9234,.113,-1.0396;-1.2311,1.3977,1.694;-1.9164,1.9015,1.1981;-.6487,1.0189,.9994;.5706,-2.3607,.0443;1.495,-2.3956,.3815;-.0253,-2.5946,.7954;-2.9526,-1.1637,.4831;-2.3729,-.4425,.7576;-2.6794,-1.3623,-.4459;2.4186,.8117,1.7573;1.7631,.5615,1.0796;1.9602,1.5152,2.263;-1.1718,-2.7842,2.0594;-1.908,-2.3714,1.5755;-.8468,-2.0654,2.6393;4.0066,1.7288,-.2835;3.3556,2.2003,-.8136;3.5073,1.4766,.5232;-4.8096,.7478,-.4496;-4.278,.0171,-.0805;.3797,-.6568,-.1765;-4.7037,.6529,-1.4019; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2103.6643618762 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 1.831e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.057 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 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3558,.9271,-1.4965;1.0269,.1486,-2.4701;.9388,2.2029,-1.4513;-.9872,1.0887,-1.9423;.4229,.3279,-.1924;-3.6875,2.0513,-.0904;3.4354,-1.7082,.0514;-.1004,-2.9826,-2.4819;.4128,-2.3433,-2.9863;.8251,2.7066,3.0195;.0379,2.3558,2.5535;.1997,-2.8474,-1.5553;.7379,2.356,3.9116;-3.0058,2.7296,.1123;-2.4517,2.747,-.6749;3.1558,-2.1937,.8604;3.0464,-1.4991,1.5193;-.252,-.5991,3.5197;.6526,-.4998,3.2018;-.7397,.0788,3.0243;-2.3883,-1.5272,-2.1339;-1.5903,-2.0816,-2.2855;-2.0801,-.6259,-2.2867;3.7762,-.7867,-1.4032;2.9084,-.7233,-1.8177;3.9234,.113,-1.0396;-1.2311,1.3977,1.694;-1.9164,1.9015,1.1981;-.6487,1.0189,.9994;.5706,-2.3607,.0443;1.495,-2.3956,.3815;-.0253,-2.5946,.7954;-2.9526,-1.1637,.4831;-2.3729,-.4425,.7576;-2.6794,-1.3623,-.4459;2.4186,.8117,1.7573;1.7631,.5615,1.0796;1.9602,1.5152,2.263;-1.1718,-2.7842,2.0594;-1.908,-2.3714,1.5755;-.8468,-2.0654,2.6393;4.0066,1.7288,-.2835;3.3556,2.2003,-.8136;3.5073,1.4766,.5232;-4.8096,.7478,-.4496;-4.278,.0171,-.0805;.3797,-.6568,-.1765;-4.7037,.6529,-1.4019; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3425 GEPOL Volume 2068.2555 GEPOL Surface-area 1510.4576 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89714066 2103.66436188 -3571.56150254 -6245.88893636 2674.32743382 -0.14900661 -2926.63304302 1458.73590236 2.00628026 91.000237356563 91.000237356563 182.000474713125 -94.275231184144 -8.210378939878 -102.485610124022 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3542 -681.3174 -681.2141 -530.2407 -530.2394 -530.1854 -530.0645 -530.0493 -530.0419 -530.0110 -530.0084 -530.0043 -529.9838 -529.9763 -529.9737 -529.9678 -529.8811 -529.6621 -191.6077 -35.2040 -33.9295 -33.8654 -30.5101 -30.3749 -30.3153 -30.2743 -30.1556 -30.1303 -30.0058 -29.9437 -29.8884 -29.7565 -29.6802 -29.5832 -29.5701 -29.4364 -29.1404 -16.9954 -16.1534 -16.0290 -16.0134 -15.9344 -15.9125 -15.9021 -15.8092 -15.7693 -15.7487 -15.7320 -15.7081 -15.6542 -15.6016 -15.5154 -15.4640 -14.8264 -14.6981 -13.4124 -13.1094 -12.8928 -12.7815 -12.7655 -12.6674 -12.5753 -12.5561 -12.4301 -12.3791 -12.3083 -12.2559 -12.1800 -12.0535 -12.0140 -11.8692 -11.6578 -11.5592 -11.4914 -11.1841 -10.6081 -10.1156 -10.1037 -10.0376 -10.0060 -9.9830 -9.9530 -9.9315 -9.9118 -9.8945 -9.8733 -9.8283 -9.8072 -9.8043 -9.7396 -9.5916 2.2151 3.2123 3.5116 4.0997 4.6130 4.7351 4.9372 5.4051 5.5623 5.9013 6.1924 6.3553 6.8663 7.2377 7.3313 7.8327 8.0860 8.2176 8.3338 8.4648 8.8006 8.9098 9.0458 9.0827 9.3735 9.4390 9.4910 9.6190 9.8421 9.9833 10.0837 10.2466 11.6346 13.3018 14.2523 14.4370 15.4431 21.8427 22.3242 22.3880 22.6846 22.9143 23.2418 23.4742 23.5399 23.8018 23.8419 23.9413 24.1491 24.6583 24.8762 24.9087 25.2292 25.3331 25.4515 25.6651 25.8211 26.0111 26.1137 26.3181 26.4993 26.6451 26.8451 26.9854 27.1693 27.3354 27.5373 27.7739 27.9625 27.9895 28.3910 28.5320 28.6670 29.0358 29.1222 29.2025 29.2286 29.6116 29.9231 30.2178 30.4041 30.6424 30.7450 30.8241 31.0081 31.2394 31.3794 31.4354 31.7361 31.8972 32.0828 32.1524 32.5210 32.6215 32.6851 32.7191 32.7813 33.1326 33.2799 33.6957 33.9507 33.9795 34.3701 34.5258 34.7381 35.2600 35.3139 35.8531 36.2682 36.6094 37.0068 37.2783 37.3624 37.5783 37.8915 38.1506 38.3363 39.1884 39.4247 39.4318 39.8461 40.5667 40.7976 41.1602 41.8974 42.3623 42.7336 43.3772 45.2288 46.4006 46.8245 47.3576 47.6296 47.8815 47.9460 48.0715 48.1195 48.1700 48.2353 48.2604 48.3034 48.3333 48.3510 48.4295 48.4773 48.5820 48.6678 48.6708 48.6913 48.7219 48.7368 48.8070 48.8276 48.8589 48.8867 48.9532 48.9578 48.9788 49.0323 49.1430 49.2528 49.2889 49.3125 49.3789 49.4145 49.4291 49.4970 49.5507 49.6791 49.8427 49.9663 50.0121 50.2792 50.5247 50.6525 51.0713 51.1297 51.8150 52.2463 52.6301 52.9266 53.2187 53.3057 53.5887 53.8616 54.2086 54.5739 54.7037 54.9993 55.5796 55.6862 56.0060 56.3231 57.4008 58.0944 63.9643 66.4506 66.8265 67.0446 67.1960 67.7334 68.0345 68.2342 68.5285 68.8493 68.9975 69.2588 69.3227 69.7681 69.9859 70.3083 71.9524 72.5164 72.7968 73.2743 73.4855 74.1296 74.2695 74.3735 74.3868 74.5918 74.6622 75.0184 75.0540 75.3760 75.5362 76.0203 76.1649 77.2301 85.8838 87.7976 89.1641 89.5188 271.1119 687.4914 688.3182 689.5611 690.4776 690.9702 691.8758 693.2655 694.1342 694.7746 695.2289 695.7776 696.1010 696.4942 697.0760 698.3772 891.0689 891.2736 899.3551 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F 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 0.679679 -0.424726 -0.411934 -0.426910 -0.802725 0.457347 0.457311 -0.916423 0.453856 -0.910194 0.457543 0.468120 0.456949 -0.916531 0.456132 -0.917847 0.449299 -0.899453 0.449474 0.462010 -0.930984 0.454402 0.458626 -0.924196 0.455673 0.452731 -0.949306 0.462756 0.481962 -0.943508 0.462219 0.461546 -0.905726 0.442805 0.463264 -0.937361 0.459981 0.451986 -0.934382 0.449761 0.451790 -0.913860 0.455414 0.455920 -0.902114 0.455967 0.482732 0.460923 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 B F F F 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 4.3203 9.4247 9.4119 9.4269 8.8027 0.5427 0.5427 8.9164 0.5461 8.9102 0.5425 0.5319 0.5431 8.9165 0.5439 8.9178 0.5507 8.8995 0.5505 0.5380 8.9310 0.5456 0.5414 8.9242 0.5443 0.5473 8.9493 0.5372 0.5180 8.9435 0.5378 0.5385 8.9057 0.5572 0.5367 8.9374 0.5400 0.5480 8.9344 0.5502 0.5482 8.9139 0.5446 0.5441 8.9021 0.5440 0.5173 0.5391 5.0000 9.0000 9.0000 9.0000 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 0.6797 -0.4247 -0.4119 -0.4269 -0.8027 0.4573 0.4573 -0.9164 0.4539 -0.9102 0.4575 0.4681 0.4569 -0.9165 0.4561 -0.9178 0.4493 -0.8995 0.4495 0.4620 -0.9310 0.4544 0.4586 -0.9242 0.4557 0.4527 -0.9493 0.4628 0.4820 -0.9435 0.4622 0.4615 -0.9057 0.4428 0.4633 -0.9374 0.4600 0.4520 -0.9344 0.4498 0.4518 -0.9139 0.4554 0.4559 -0.9021 0.4560 0.4827 0.4609 3.6949 0.9771 0.9841 0.9754 1.8484 0.8186 0.8179 1.6314 0.7853 1.6315 0.8158 0.8047 0.7772 1.6281 0.7847 1.6260 0.7973 1.6441 0.7968 0.8039 1.6146 0.8233 0.7981 1.6181 0.7982 0.8228 1.6404 0.8157 0.7869 1.6451 0.8141 0.8173 1.6706 0.8144 0.8135 1.6256 0.8093 0.8237 1.6128 0.8164 0.8213 1.6300 0.7870 0.8188 1.6430 0.8158 0.7895 0.7730 3.6949 0.9771 0.9841 0.9754 1.8484 0.8186 0.8179 1.6314 0.7853 1.6315 0.8158 0.8047 0.7772 1.6281 0.7847 1.6260 0.7973 1.6441 0.7968 0.8039 1.6146 0.8233 0.7981 1.6181 0.7982 0.8228 1.6404 0.8157 0.7869 1.6451 0.8141 0.8173 1.6706 0.8144 0.8135 1.6256 0.8093 0.8237 1.6128 0.8164 0.8213 1.6300 0.7870 0.8188 1.6430 0.8158 0.7895 0.7730 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8708 0.9304 0.8560 0.9175 0.1354 0.1146 0.6111 0.6627 0.1560 0.6610 0.1576 0.7697 0.6604 0.1634 0.6756 0.7748 0.1480 0.1364 0.1423 0.7641 0.1617 0.7592 0.1676 0.7613 0.7051 0.1397 0.6615 0.7303 0.1674 0.7423 0.6697 0.1545 0.6503 0.6369 0.6425 0.6339 0.1636 0.1788 0.7381 0.6435 0.1095 0.1314 0.6794 0.6748 0.1497 0.7071 0.6814 0.7633 0.6687 0.6834 0.7720 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024287582 -1467.753062172516 -3.77367 2.83058 -0.94309 -9.29498 10.31760 1.02262 17.59170 -17.09973 0.49197 1.47554 3.75052 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 45 46 47 B F F F 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 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3558,.9271,-1.4965;1.0269,.1486,-2.4701;.9388,2.2029,-1.4513;-.9872,1.0887,-1.9423;.4229,.3279,-.1924;-3.6875,2.0513,-.0904;3.4354,-1.7082,.0514;-.1004,-2.9826,-2.4819;.4128,-2.3433,-2.9863;.8251,2.7066,3.0195;.0379,2.3558,2.5535;.1997,-2.8474,-1.5553;.7379,2.356,3.9116;-3.0058,2.7296,.1123;-2.4517,2.747,-.6749;3.1558,-2.1937,.8604;3.0464,-1.4991,1.5193;-.252,-.5991,3.5197;.6526,-.4998,3.2018;-.7397,.0788,3.0243;-2.3883,-1.5272,-2.1339;-1.5903,-2.0816,-2.2855;-2.0801,-.6259,-2.2867;3.7762,-.7867,-1.4032;2.9084,-.7233,-1.8177;3.9234,.113,-1.0396;-1.2311,1.3977,1.694;-1.9164,1.9015,1.1981;-.6487,1.0189,.9994;.5706,-2.3607,.0443;1.495,-2.3956,.3815;-.0253,-2.5946,.7954;-2.9526,-1.1637,.4831;-2.3729,-.4425,.7576;-2.6794,-1.3623,-.4459;2.4186,.8117,1.7573;1.7631,.5615,1.0796;1.9602,1.5152,2.263;-1.1718,-2.7842,2.0594;-1.908,-2.3714,1.5755;-.8468,-2.0654,2.6393;4.0066,1.7288,-.2835;3.3556,2.2003,-.8136;3.5073,1.4766,.5232;-4.8096,.7478,-.4496;-4.278,.0171,-.0805;.3797,-.6568,-.1765;-4.7037,.6529,-1.4019; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2103.6643618762 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 1.831e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.044 sec Total time needed 0.072 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 4 cpcm smd true smdsolvent "WATER" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.3558,.9271,-1.4965;1.0269,.1486,-2.4701;.9388,2.2029,-1.4513;-.9872,1.0887,-1.9423;.4229,.3279,-.1924;-3.6875,2.0513,-.0904;3.4354,-1.7082,.0514;-.1004,-2.9826,-2.4819;.4128,-2.3433,-2.9863;.8251,2.7066,3.0195;.0379,2.3558,2.5535;.1997,-2.8474,-1.5553;.7379,2.356,3.9116;-3.0058,2.7296,.1123;-2.4517,2.747,-.6749;3.1558,-2.1937,.8604;3.0464,-1.4991,1.5193;-.252,-.5991,3.5197;.6526,-.4998,3.2018;-.7397,.0788,3.0243;-2.3883,-1.5272,-2.1339;-1.5903,-2.0816,-2.2855;-2.0801,-.6259,-2.2867;3.7762,-.7867,-1.4032;2.9084,-.7233,-1.8177;3.9234,.113,-1.0396;-1.2311,1.3977,1.694;-1.9164,1.9015,1.1981;-.6487,1.0189,.9994;.5706,-2.3607,.0443;1.495,-2.3956,.3815;-.0253,-2.5946,.7954;-2.9526,-1.1637,.4831;-2.3729,-.4425,.7576;-2.6794,-1.3623,-.4459;2.4186,.8117,1.7573;1.7631,.5615,1.0796;1.9602,1.5152,2.263;-1.1718,-2.7842,2.0594;-1.908,-2.3714,1.5755;-.8468,-2.0654,2.6393;4.0066,1.7288,-.2835;3.3556,2.2003,-.8136;3.5073,1.4766,.5232;-4.8096,.7478,-.4496;-4.278,.0171,-.0805;.3797,-.6568,-.1765;-4.7037,.6529,-1.4019; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 3425 GEPOL Volume 2068.2555 GEPOL Surface-area 1510.4576 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89711392 2103.66436188 -3571.56147579 -6245.88681167 2674.32533587 -0.14900627 -2926.63108448 1458.73397056 2.00628157 91.000237355187 91.000237355187 182.000474710374 -94.275182443657 -8.210377098179 -102.485559541836 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3525 -681.3142 -681.2147 -530.2417 -530.2396 -530.1840 -530.0633 -530.0494 -530.0407 -530.0113 -530.0088 -530.0053 -529.9817 -529.9795 -529.9695 -529.9662 -529.8799 -529.6601 -191.6041 -35.2033 -33.9291 -33.8645 -30.5099 -30.3747 -30.3152 -30.2746 -30.1552 -30.1302 -30.0056 -29.9435 -29.8883 -29.7563 -29.6802 -29.5827 -29.5698 -29.4361 -29.1395 -16.9946 -16.1539 -16.0288 -16.0128 -15.9341 -15.9123 -15.9018 -15.8091 -15.7692 -15.7488 -15.7319 -15.7078 -15.6544 -15.6014 -15.5151 -15.4639 -14.8256 -14.6976 -13.4120 -13.1094 -12.8925 -12.7810 -12.7653 -12.6670 -12.5747 -12.5559 -12.4298 -12.3787 -12.3080 -12.2557 -12.1799 -12.0532 -12.0134 -11.8692 -11.6574 -11.5588 -11.4910 -11.1836 -10.6074 -10.1159 -10.1036 -10.0370 -10.0057 -9.9829 -9.9530 -9.9314 -9.9117 -9.8939 -9.8735 -9.8280 -9.8069 -9.8038 -9.7390 -9.5908 2.2152 3.2123 3.5116 4.0998 4.6130 4.7353 4.9372 5.4052 5.5622 5.9014 6.1925 6.3555 6.8664 7.2378 7.3314 7.8328 8.0862 8.2178 8.3339 8.4648 8.8008 8.9101 9.0461 9.0829 9.3737 9.4392 9.4912 9.6193 9.8426 9.9837 10.0841 10.2469 11.6352 13.3032 14.2533 14.4382 15.4446 21.8427 22.3242 22.3880 22.6847 22.9144 23.2419 23.4743 23.5400 23.8018 23.8419 23.9415 24.1493 24.6583 24.8765 24.9089 25.2295 25.3329 25.4516 25.6653 25.8212 26.0112 26.1138 26.3183 26.4994 26.6455 26.8452 26.9856 27.1693 27.3357 27.5373 27.7741 27.9626 27.9896 28.3911 28.5320 28.6671 29.0359 29.1223 29.2026 29.2289 29.6118 29.9230 30.2178 30.4043 30.6425 30.7452 30.8242 31.0083 31.2395 31.3796 31.4357 31.7364 31.8973 32.0827 32.1526 32.5213 32.6218 32.6854 32.7193 32.7815 33.1328 33.2803 33.6961 33.9509 33.9798 34.3702 34.5259 34.7382 35.2601 35.3142 35.8534 36.2683 36.6095 37.0069 37.2786 37.3625 37.5783 37.8918 38.1505 38.3364 39.1885 39.4247 39.4320 39.8461 40.5668 40.7979 41.1604 41.8977 42.3627 42.7337 43.3776 45.2296 46.4008 46.8251 47.3575 47.6298 47.8817 47.9462 48.0715 48.1197 48.1702 48.2353 48.2604 48.3036 48.3335 48.3514 48.4298 48.4776 48.5822 48.6676 48.6708 48.6915 48.7220 48.7369 48.8073 48.8278 48.8593 48.8869 48.9531 48.9584 48.9791 49.0326 49.1431 49.2530 49.2888 49.3129 49.3792 49.4146 49.4293 49.4972 49.5509 49.6793 49.8429 49.9667 50.0124 50.2794 50.5251 50.6529 51.0717 51.1299 51.8150 52.2465 52.6302 52.9268 53.2191 53.3062 53.5890 53.8618 54.2089 54.5741 54.7040 54.9994 55.5798 55.6861 56.0065 56.3235 57.4012 58.0950 63.9659 66.4503 66.8275 67.0455 67.1963 67.7335 68.0350 68.2346 68.5287 68.8493 68.9975 69.2591 69.3228 69.7689 69.9863 70.3090 71.9529 72.5172 72.7972 73.2740 73.4859 74.1297 74.2698 74.3736 74.3868 74.5919 74.6621 75.0190 75.0544 75.3764 75.5366 76.0206 76.1651 77.2303 85.8852 87.7986 89.1652 89.5202 271.1149 687.4917 688.3188 689.5616 690.4777 690.9707 691.8760 693.2658 694.1346 694.7750 695.2295 695.7781 696.1016 696.4941 697.0768 698.3790 891.0706 891.2744 899.3563 -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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F 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 0.679769 -0.424731 -0.411971 -0.426906 -0.802720 0.457350 0.457330 -0.916445 0.453860 -0.910168 0.457520 0.468126 0.456948 -0.916529 0.456113 -0.917868 0.449285 -0.899457 0.449479 0.462007 -0.930992 0.454374 0.458637 -0.924212 0.455681 0.452738 -0.949373 0.462803 0.481972 -0.943449 0.462215 0.461526 -0.905751 0.442843 0.463239 -0.937344 0.459985 0.451965 -0.934378 0.449748 0.451801 -0.913854 0.455430 0.455906 -0.902098 0.455972 0.482716 0.460908 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 B F F F 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 4.3202 9.4247 9.4120 9.4269 8.8027 0.5426 0.5427 8.9164 0.5461 8.9102 0.5425 0.5319 0.5431 8.9165 0.5439 8.9179 0.5507 8.8995 0.5505 0.5380 8.9310 0.5456 0.5414 8.9242 0.5443 0.5473 8.9494 0.5372 0.5180 8.9434 0.5378 0.5385 8.9058 0.5572 0.5368 8.9373 0.5400 0.5480 8.9344 0.5503 0.5482 8.9139 0.5446 0.5441 8.9021 0.5440 0.5173 0.5391 5.0000 9.0000 9.0000 9.0000 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 0.6798 -0.4247 -0.4120 -0.4269 -0.8027 0.4574 0.4573 -0.9164 0.4539 -0.9102 0.4575 0.4681 0.4569 -0.9165 0.4561 -0.9179 0.4493 -0.8995 0.4495 0.4620 -0.9310 0.4544 0.4586 -0.9242 0.4557 0.4527 -0.9494 0.4628 0.4820 -0.9434 0.4622 0.4615 -0.9058 0.4428 0.4632 -0.9373 0.4600 0.4520 -0.9344 0.4497 0.4518 -0.9139 0.4554 0.4559 -0.9021 0.4560 0.4827 0.4609 3.6948 0.9771 0.9841 0.9754 1.8484 0.8186 0.8179 1.6314 0.7853 1.6315 0.8158 0.8047 0.7772 1.6280 0.7847 1.6260 0.7973 1.6441 0.7968 0.8038 1.6146 0.8234 0.7981 1.6181 0.7982 0.8228 1.6404 0.8156 0.7869 1.6452 0.8141 0.8173 1.6705 0.8144 0.8136 1.6257 0.8093 0.8238 1.6128 0.8164 0.8213 1.6301 0.7870 0.8189 1.6430 0.8158 0.7895 0.7730 3.6948 0.9771 0.9841 0.9754 1.8484 0.8186 0.8179 1.6314 0.7853 1.6315 0.8158 0.8047 0.7772 1.6280 0.7847 1.6260 0.7973 1.6441 0.7968 0.8038 1.6146 0.8234 0.7981 1.6181 0.7982 0.8228 1.6404 0.8156 0.7869 1.6452 0.8141 0.8173 1.6705 0.8144 0.8136 1.6257 0.8093 0.8238 1.6128 0.8164 0.8213 1.6301 0.7870 0.8189 1.6430 0.8158 0.7895 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8708 0.9303 0.8559 0.9175 0.1354 0.1147 0.6111 0.6627 0.1560 0.6610 0.1576 0.7697 0.6604 0.1634 0.6757 0.7748 0.1480 0.1364 0.1424 0.7641 0.1616 0.7592 0.1676 0.7613 0.7051 0.1397 0.6615 0.7303 0.1674 0.7422 0.6697 0.1545 0.6503 0.6368 0.6425 0.6340 0.1636 0.1788 0.7381 0.6435 0.1096 0.1314 0.6793 0.6749 0.1497 0.7071 0.6814 0.7633 0.6688 0.6834 0.7720 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 29 30 29 31 29 46 31 38 32 33 32 34 32 39 32 45 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.024287582 -1467.753035425885 -3.77367 2.83078 -0.94290 -9.29498 10.31797 1.02299 17.59170 -17.09957 0.49213 1.47572 3.75098