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:.5154,1.6829,.9654;-.5046,2.6557,.7607;1.5877,2.0158,.1091;.9481,1.8056,2.3031;.0301,.3497,.7533;1.1734,2.6671,-2.2298;2.4691,-1.6781,-.0963;.0753,-.9543,-1.6123;.7471,-.6834,-2.2855;-1.8626,2.1468,-1.91;-1.573,2.3323,-1.0081;.3328,-1.8326,-1.264;-2.143,1.2243,-1.881;.6705,2.4698,-3.027;-.2336,2.2996,-2.6948;3.3408,-1.402,.2072;3.187,-1.0598,1.1123;-2.7095,.0453,1.1093;-3.1297,.929,1.1021;-1.747,.2113,1.0501;-2.4697,-3.6299,-.316;-2.6229,-2.7779,-.7695;-1.5119,-3.7514,-.3798;1.8486,-.0044,-3.39;2.6285,.1254,-2.81;1.4193,.8766,-3.3854;-2.6885,-1.0406,-1.4567;-1.7263,-1.004,-1.6271;-2.7818,-.6342,-.5706;.4742,-3.348,-.3204;1.3401,-3.7788,-.3945;.4488,-2.9585,.5884;-2.5081,-2.5263,2.2574;-2.7183,-1.6061,2.0237;-2.5497,-2.9894,1.3956;2.8055,-.5904,2.8276;2.3604,.2626,2.7478;2.0765,-1.2158,2.9369;.2176,-2.1102,2.0629;-.7271,-2.2994,2.2558;.2016,-1.2131,1.6751;3.8845,.5465,-1.5865;3.4391,1.3179,-1.2221;3.7257,-.1545,-.9137;-3.7824,2.6049,.9207;-3.7603,2.665,-.0406;.0856,.0049,-.1681;-3.0017,3.0995,1.1962; 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 2101.5375538088 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 1.836e-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 0.022 sec Total time needed 0.049 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:.5154,1.6829,.9654;-.5046,2.6557,.7607;1.5877,2.0158,.1091;.9481,1.8056,2.3031;.0301,.3497,.7533;1.1734,2.6671,-2.2298;2.4691,-1.6781,-.0963;.0753,-.9543,-1.6123;.7471,-.6834,-2.2855;-1.8626,2.1468,-1.91;-1.573,2.3323,-1.0081;.3328,-1.8326,-1.264;-2.143,1.2243,-1.881;.6705,2.4698,-3.027;-.2336,2.2996,-2.6948;3.3408,-1.402,.2072;3.187,-1.0598,1.1123;-2.7095,.0453,1.1093;-3.1297,.929,1.1021;-1.747,.2113,1.0501;-2.4697,-3.6299,-.316;-2.6229,-2.7779,-.7695;-1.5119,-3.7514,-.3798;1.8486,-.0044,-3.39;2.6285,.1254,-2.81;1.4193,.8766,-3.3854;-2.6885,-1.0406,-1.4567;-1.7263,-1.004,-1.6271;-2.7818,-.6342,-.5706;.4742,-3.348,-.3204;1.3401,-3.7788,-.3945;.4488,-2.9585,.5884;-2.5081,-2.5263,2.2574;-2.7183,-1.6061,2.0237;-2.5497,-2.9894,1.3956;2.8055,-.5904,2.8276;2.3604,.2626,2.7478;2.0765,-1.2158,2.9369;.2176,-2.1102,2.0629;-.7271,-2.2994,2.2558;.2016,-1.2131,1.6751;3.8845,.5465,-1.5865;3.4391,1.3179,-1.2221;3.7257,-.1545,-.9137;-3.7824,2.6049,.9207;-3.7603,2.665,-.0406;.0856,.0049,-.1681;-3.0017,3.0995,1.1962; 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 3405 GEPOL Volume 2067.3418 GEPOL Surface-area 1509.9293 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89628992 2101.53755381 -3569.43384373 -6241.38674264 2671.95289891 -0.15226554 -2926.57503160 1458.67874168 2.00631911 90.999818737700 90.999818737700 181.999637475400 -94.267711575672 -8.207680190380 -102.475391766052 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 -681.3629 -681.3391 -681.3271 -530.4894 -530.4033 -530.3407 -530.2719 -530.1181 -530.0479 -529.9683 -529.9466 -529.9399 -529.9007 -529.9002 -529.8176 -529.7791 -529.7065 -529.6708 -191.6593 -35.2387 -33.9751 -33.8971 -30.5198 -30.4414 -30.3964 -30.3376 -30.1592 -30.0529 -30.0160 -29.9422 -29.8842 -29.7644 -29.6670 -29.5501 -29.4555 -29.3613 -29.1001 -17.0782 -16.2127 -16.1039 -16.0525 -16.0487 -15.9820 -15.9554 -15.8777 -15.8182 -15.7014 -15.6380 -15.6106 -15.5505 -15.5081 -15.4707 -15.4392 -14.8548 -14.7469 -13.4177 -12.9777 -12.8988 -12.8139 -12.7746 -12.7060 -12.6004 -12.5302 -12.5179 -12.4748 -12.3021 -12.2797 -12.1357 -11.9452 -11.9168 -11.8264 -11.6206 -11.5586 -11.4894 -11.2403 -10.6212 -10.2548 -10.1646 -10.1585 -10.1122 -9.9806 -9.9499 -9.9225 -9.9120 -9.8579 -9.8138 -9.8051 -9.7535 -9.6650 -9.6387 -9.5821 2.1709 3.0303 3.4648 3.9680 4.4494 4.8299 5.2223 5.5178 5.7838 6.0012 6.3662 6.5815 6.7158 6.8110 7.3374 7.5524 7.8364 8.1393 8.4295 8.4586 8.6054 8.8119 8.9571 9.1441 9.2502 9.4114 9.5117 9.5913 9.8145 9.9554 10.2050 10.2591 11.7229 13.1923 13.8291 14.7287 15.5433 22.0328 22.4354 22.4939 22.7787 23.0382 23.2703 23.4329 23.6623 23.7691 23.9707 24.1987 24.4822 24.6720 25.0050 25.0992 25.2307 25.4115 25.5664 25.7098 25.9898 26.0884 26.2218 26.3663 26.4120 26.5935 26.9249 26.9982 27.3429 27.5269 27.5526 27.6816 27.9145 28.0446 28.1313 28.3062 28.6886 28.8120 28.9832 29.1871 29.2845 29.5237 29.5900 30.0105 30.1729 30.2457 30.4809 30.6380 30.9500 31.0910 31.2955 31.4256 31.4980 31.7551 31.9013 32.1435 32.3811 32.6479 32.7400 32.8921 32.9598 33.2023 33.4240 33.6704 34.0537 34.3112 34.4950 34.6578 34.9865 35.2684 35.5141 35.7873 36.4491 36.5841 37.1059 37.1532 37.4276 37.7254 37.9629 38.2564 38.8811 39.0734 39.5739 40.0602 40.1724 40.4216 40.7452 41.0538 41.4753 42.1151 42.6464 43.8614 45.1639 46.3052 46.5134 46.8763 47.5620 47.8658 47.8842 48.0074 48.1566 48.2058 48.2458 48.3120 48.3462 48.4078 48.4417 48.4750 48.5198 48.5436 48.6008 48.6434 48.7405 48.7785 48.7813 48.8331 48.8532 48.8588 48.9510 48.9688 49.0383 49.0605 49.1064 49.1495 49.1635 49.2650 49.3467 49.3581 49.4090 49.4952 49.5962 49.6804 49.8084 49.8387 50.1738 50.2769 50.6612 51.0201 51.2018 51.5345 51.7065 51.7743 52.5126 52.6741 52.9885 53.3290 53.4475 53.9818 54.4003 54.5351 54.8288 54.9515 55.2502 55.5285 55.8279 56.0837 56.2854 56.9482 58.1316 63.9682 65.1033 65.7455 66.1126 66.6203 67.3193 67.8342 68.0282 68.1652 69.0322 69.3010 69.6076 69.7334 70.2658 70.7869 70.8896 71.5122 72.1529 72.2394 72.5475 72.7814 73.0650 73.9792 74.0914 74.2093 74.3469 74.7807 74.8456 75.0925 75.2326 75.5762 75.7240 76.0210 77.0267 85.5443 87.6261 89.0192 89.4242 271.2577 687.1641 688.1032 688.9208 689.5003 691.8374 692.5444 693.0312 693.8840 694.4206 694.9273 695.6169 696.1790 696.3303 696.8402 698.2744 890.6325 891.1386 899.0111 -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 0.688534 -0.428826 -0.417051 -0.416151 -0.800306 0.453778 0.447510 -0.945270 0.461075 -0.893387 0.466696 0.467247 0.447812 -0.914363 0.456972 -0.913142 0.458323 -0.940958 0.458555 0.474472 -0.928017 0.444483 0.448292 -0.948615 0.446082 0.449968 -0.944291 0.456780 0.449133 -0.901573 0.468302 0.466029 -0.940576 0.451573 0.444226 -0.894239 0.467083 0.456018 -0.942414 0.451261 0.462933 -0.923774 0.448106 0.459504 -0.871374 0.464242 0.483856 0.465480 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 4.3115 9.4288 9.4171 9.4162 8.8003 0.5462 0.5525 8.9453 0.5389 8.8934 0.5333 0.5328 0.5522 8.9144 0.5430 8.9131 0.5417 8.9410 0.5414 0.5255 8.9280 0.5555 0.5517 8.9486 0.5539 0.5500 8.9443 0.5432 0.5509 8.9016 0.5317 0.5340 8.9406 0.5484 0.5558 8.8942 0.5329 0.5440 8.9424 0.5487 0.5371 8.9238 0.5519 0.5405 8.8714 0.5358 0.5161 0.5345 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 0.6885 -0.4288 -0.4171 -0.4162 -0.8003 0.4538 0.4475 -0.9453 0.4611 -0.8934 0.4667 0.4672 0.4478 -0.9144 0.4570 -0.9131 0.4583 -0.9410 0.4586 0.4745 -0.9280 0.4445 0.4483 -0.9486 0.4461 0.4500 -0.9443 0.4568 0.4491 -0.9016 0.4683 0.4660 -0.9406 0.4516 0.4442 -0.8942 0.4671 0.4560 -0.9424 0.4513 0.4629 -0.9238 0.4481 0.4595 -0.8714 0.4642 0.4839 0.4655 3.6817 0.9716 0.9872 0.9837 1.8503 0.7896 0.8024 1.6387 0.8212 1.6547 0.7939 0.8031 0.8096 1.6247 0.8158 1.6275 0.8158 1.6392 0.8164 0.7953 1.6075 0.8293 0.8128 1.5970 0.8289 0.8220 1.6069 0.8147 0.8251 1.6767 0.7675 0.8084 1.6002 0.8154 0.8302 1.6542 0.7888 0.7968 1.6212 0.8264 0.8061 1.6137 0.7959 0.8150 1.6792 0.7775 0.7867 0.7751 3.6817 0.9716 0.9872 0.9837 1.8503 0.7896 0.8024 1.6387 0.8212 1.6547 0.7939 0.8031 0.8096 1.6247 0.8158 1.6275 0.8158 1.6392 0.8164 0.7953 1.6075 0.8293 0.8128 1.5970 0.8289 0.8220 1.6069 0.8147 0.8251 1.6767 0.7675 0.8084 1.6002 0.8154 0.8302 1.6542 0.7888 0.7968 1.6212 0.8264 0.8061 1.6137 0.7959 0.8150 1.6792 0.7775 0.7867 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8533 0.8981 0.8955 0.9255 0.1246 0.1205 0.6123 0.7618 0.7548 0.6278 0.6581 0.1263 0.1576 0.1875 0.7158 0.7429 0.1355 0.1378 0.6813 0.1422 0.6754 0.1543 0.1410 0.6716 0.6551 0.1423 0.1052 0.1414 0.6902 0.7292 0.1456 0.1382 0.6801 0.6814 0.1492 0.6824 0.6788 0.7614 0.6323 0.1711 0.7094 0.6851 0.1592 0.7291 0.7411 0.6664 0.6726 0.7660 0.6617 0.7565 0.7584 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 9 14 11 29 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 17 33 18 44 20 21 20 22 20 34 21 26 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024378815 -1467.751585268081 -6.38849 6.10899 -0.27949 -19.02724 19.58891 0.56166 -9.68986 10.05110 0.36124 0.72393 1.84008 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:.5209,1.6861,.9625;-.4973,2.6602,.7618;1.5879,2.0173,.0996;.9614,1.8104,2.2973;.0326,.3533,.7546;1.1727,2.6696,-2.2319;2.4678,-1.682,-.0943;.0755,-.9535,-1.6098;.746,-.6812,-2.2835;-1.863,2.1483,-1.9084;-1.5741,2.3336,-1.0063;.3352,-1.8316,-1.2628;-2.1429,1.2256,-1.8797;.6696,2.4742,-3.029;-.2343,2.3039,-2.6965;3.3376,-1.4034,.2089;3.1816,-1.0609,1.1126;-2.7109,.0443,1.1062;-3.1309,.928,1.1006;-1.7485,.2111,1.0487;-2.4706,-3.6335,-.3183;-2.625,-2.7817,-.7712;-1.5124,-3.7531,-.3811;1.8477,-.0022,-3.3875;2.6269,.1256,-2.8066;1.4207,.8798,-3.3838;-2.689,-1.0402,-1.4607;-1.7265,-1.0073,-1.6277;-2.7832,-.639,-.5724;.4779,-3.3482,-.3201;1.3321,-3.789,-.3885;.4508,-2.961,.5892;-2.5074,-2.5294,2.2555;-2.7186,-1.6095,2.0221;-2.5486,-2.9924,1.3936;2.8041,-.5856,2.8231;2.3554,.2647,2.7433;2.079,-1.2118,2.9434;.2178,-2.111,2.0645;-.7273,-2.3006,2.2553;.2023,-1.2134,1.6783;3.8839,.546,-1.5848;3.4366,1.3153,-1.219;3.7261,-.1565,-.9136;-3.7829,2.6047,.9227;-3.76,2.6676,-.0384;.0871,.0077,-.1665;-3.0019,3.096,1.1998; 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 2101.3505555057 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 1.838e-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 0.040 sec Total time needed 0.067 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:.5209,1.6861,.9625;-.4973,2.6602,.7618;1.5879,2.0173,.0996;.9614,1.8104,2.2973;.0326,.3533,.7546;1.1727,2.6696,-2.2319;2.4678,-1.682,-.0943;.0755,-.9535,-1.6098;.746,-.6812,-2.2835;-1.863,2.1483,-1.9084;-1.5741,2.3336,-1.0063;.3352,-1.8316,-1.2628;-2.1429,1.2256,-1.8797;.6696,2.4742,-3.029;-.2343,2.3039,-2.6965;3.3376,-1.4034,.2089;3.1816,-1.0609,1.1126;-2.7109,.0443,1.1062;-3.1309,.928,1.1006;-1.7485,.2111,1.0487;-2.4706,-3.6335,-.3183;-2.625,-2.7817,-.7712;-1.5124,-3.7531,-.3811;1.8477,-.0022,-3.3875;2.6269,.1256,-2.8066;1.4207,.8798,-3.3838;-2.689,-1.0402,-1.4607;-1.7265,-1.0073,-1.6277;-2.7832,-.639,-.5724;.4779,-3.3482,-.3201;1.3321,-3.789,-.3885;.4508,-2.961,.5892;-2.5074,-2.5294,2.2555;-2.7186,-1.6095,2.0221;-2.5486,-2.9924,1.3936;2.8041,-.5856,2.8231;2.3554,.2647,2.7433;2.079,-1.2118,2.9434;.2178,-2.111,2.0645;-.7273,-2.3006,2.2553;.2023,-1.2134,1.6783;3.8839,.546,-1.5848;3.4366,1.3153,-1.219;3.7261,-.1565,-.9136;-3.7829,2.6047,.9227;-3.76,2.6676,-.0384;.0871,.0077,-.1665;-3.0019,3.096,1.1998; 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 3405 GEPOL Volume 2067.1387 GEPOL Surface-area 1510.0807 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89635329 2101.35055551 -3569.24690880 -6241.01165766 2671.76474886 -0.15199137 -2926.59611274 1458.69975945 2.00630465 90.999822738218 90.999822738218 181.999645476436 -94.270553627836 -8.207790893268 -102.478344521104 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 -681.3638 -681.3408 -681.3236 -530.4858 -530.4024 -530.3362 -530.2411 -530.1077 -530.0468 -529.9704 -529.9482 -529.9398 -529.9095 -529.8994 -529.8134 -529.7827 -529.7055 -529.6666 -191.6522 -35.2450 -33.9800 -33.8971 -30.5238 -30.4512 -30.3975 -30.3486 -30.1632 -30.0640 -30.0203 -29.9450 -29.8866 -29.7707 -29.6759 -29.5520 -29.4569 -29.3643 -29.1024 -17.0761 -16.2322 -16.1061 -16.0572 -16.0489 -15.9815 -15.9605 -15.8827 -15.8220 -15.7043 -15.6416 -15.6127 -15.5520 -15.5129 -15.4738 -15.4418 -14.8566 -14.7505 -13.4193 -12.9764 -12.9012 -12.8188 -12.7735 -12.7084 -12.5999 -12.5327 -12.5187 -12.4768 -12.3031 -12.2816 -12.1373 -11.9485 -11.9200 -11.8272 -11.6218 -11.5599 -11.4888 -11.2393 -10.6220 -10.2555 -10.1659 -10.1595 -10.1159 -9.9798 -9.9509 -9.9227 -9.9124 -9.8590 -9.8162 -9.8057 -9.7536 -9.6677 -9.6387 -9.5806 2.1762 3.0384 3.4712 3.9784 4.4600 4.8337 5.2312 5.5182 5.7880 6.0074 6.3752 6.5899 6.7175 6.8135 7.3351 7.5487 7.8407 8.1369 8.4349 8.4614 8.6064 8.8194 8.9519 9.1450 9.2520 9.4037 9.5055 9.5882 9.8163 9.9608 10.2134 10.2608 11.7221 13.2061 13.8311 14.7303 15.5541 22.0342 22.4371 22.4947 22.7784 23.0374 23.2754 23.4360 23.6682 23.7724 23.9760 24.1971 24.4899 24.6822 25.0059 25.1076 25.2437 25.4221 25.5739 25.7178 25.9936 26.0972 26.2161 26.3684 26.4158 26.6008 26.9372 27.0085 27.3495 27.5296 27.5626 27.6888 27.9200 28.0456 28.1386 28.3096 28.6925 28.8097 28.9799 29.1947 29.2931 29.5260 29.5960 30.0069 30.1673 30.2369 30.4751 30.6274 30.9504 31.0834 31.3008 31.4223 31.4948 31.7532 31.8997 32.1429 32.3915 32.6372 32.7444 32.8997 32.9655 33.1953 33.4409 33.6572 34.0435 34.3058 34.4925 34.6564 34.9723 35.2715 35.5033 35.7846 36.4504 36.5861 37.0996 37.1542 37.4252 37.7415 37.9462 38.2543 38.8770 39.0611 39.5517 40.0674 40.1881 40.4150 40.7577 41.0851 41.4778 42.1152 42.6924 43.8715 45.1599 46.3194 46.5472 46.8796 47.5601 47.8678 47.8803 48.0078 48.1529 48.2045 48.2426 48.3087 48.3402 48.4051 48.4343 48.4719 48.5152 48.5416 48.6020 48.6369 48.7415 48.7788 48.7816 48.8309 48.8528 48.8587 48.9503 48.9661 49.0378 49.0629 49.1055 49.1504 49.1638 49.2662 49.3659 49.3669 49.4129 49.4992 49.5970 49.6827 49.8197 49.8486 50.1862 50.2753 50.6606 51.0111 51.1993 51.5319 51.6928 51.7752 52.5077 52.6978 52.9939 53.3318 53.4577 53.9798 54.4038 54.5344 54.8308 54.9640 55.2563 55.5344 55.8393 56.0789 56.2853 56.9228 58.1463 63.9915 65.1152 65.7489 66.1641 66.6154 67.3228 67.8473 68.0124 68.2022 69.0573 69.2924 69.6818 69.7926 70.2449 70.8204 70.9124 71.4857 72.1621 72.2371 72.5653 72.8383 73.0646 73.9497 74.1488 74.2214 74.3527 74.7695 74.8530 75.1019 75.2249 75.5743 75.7275 76.0450 76.9937 85.5563 87.6337 89.0461 89.4573 271.2903 687.1695 688.1283 688.9251 689.4987 691.8414 692.5400 693.0401 693.8775 694.4080 694.9240 695.6162 696.1677 696.3082 696.8341 698.2573 890.6420 891.1476 899.0130 -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 0.687519 -0.428287 -0.416731 -0.415884 -0.800182 0.453736 0.447171 -0.945172 0.461101 -0.893292 0.466688 0.467388 0.447721 -0.914354 0.456884 -0.913519 0.458397 -0.940561 0.458558 0.473968 -0.927481 0.444394 0.448179 -0.948512 0.446143 0.449850 -0.944349 0.456640 0.449119 -0.900940 0.468007 0.465845 -0.940268 0.451538 0.444301 -0.894246 0.467208 0.456081 -0.942389 0.451254 0.462524 -0.923766 0.448083 0.459468 -0.871297 0.464252 0.483753 0.465462 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 4.3125 9.4283 9.4167 9.4159 8.8002 0.5463 0.5528 8.9452 0.5389 8.8933 0.5333 0.5326 0.5523 8.9144 0.5431 8.9135 0.5416 8.9406 0.5414 0.5260 8.9275 0.5556 0.5518 8.9485 0.5539 0.5502 8.9443 0.5434 0.5509 8.9009 0.5320 0.5342 8.9403 0.5485 0.5557 8.8942 0.5328 0.5439 8.9424 0.5487 0.5375 8.9238 0.5519 0.5405 8.8713 0.5357 0.5162 0.5345 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 0.6875 -0.4283 -0.4167 -0.4159 -0.8002 0.4537 0.4472 -0.9452 0.4611 -0.8933 0.4667 0.4674 0.4477 -0.9144 0.4569 -0.9135 0.4584 -0.9406 0.4586 0.4740 -0.9275 0.4444 0.4482 -0.9485 0.4461 0.4498 -0.9443 0.4566 0.4491 -0.9009 0.4680 0.4658 -0.9403 0.4515 0.4443 -0.8942 0.4672 0.4561 -0.9424 0.4513 0.4625 -0.9238 0.4481 0.4595 -0.8713 0.4643 0.4838 0.4655 3.6829 0.9720 0.9877 0.9843 1.8504 0.7897 0.8029 1.6389 0.8212 1.6547 0.7937 0.8029 0.8098 1.6247 0.8159 1.6270 0.8159 1.6394 0.8163 0.7958 1.6080 0.8293 0.8129 1.5970 0.8289 0.8221 1.6067 0.8149 0.8251 1.6774 0.7676 0.8086 1.6005 0.8153 0.8301 1.6544 0.7891 0.7965 1.6208 0.8264 0.8065 1.6139 0.7961 0.8151 1.6793 0.7775 0.7868 0.7750 3.6829 0.9720 0.9877 0.9843 1.8504 0.7897 0.8029 1.6389 0.8212 1.6547 0.7937 0.8029 0.8098 1.6247 0.8159 1.6270 0.8159 1.6394 0.8163 0.7958 1.6080 0.8293 0.8129 1.5970 0.8289 0.8221 1.6067 0.8149 0.8251 1.6774 0.7676 0.8086 1.6005 0.8153 0.8301 1.6544 0.7891 0.7965 1.6208 0.8264 0.8065 1.6139 0.7961 0.8151 1.6793 0.7775 0.7868 0.7750 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8548 0.8977 0.8949 0.9265 0.1241 0.1198 0.6125 0.7616 0.7549 0.6278 0.6585 0.1262 0.1574 0.1875 0.7161 0.7429 0.1352 0.1370 0.6817 0.1421 0.6751 0.1541 0.1414 0.6717 0.6562 0.1421 0.1048 0.1413 0.6908 0.7293 0.1455 0.1375 0.6800 0.6817 0.1493 0.6827 0.6790 0.7618 0.6330 0.1708 0.7098 0.6851 0.1592 0.7281 0.7417 0.6664 0.6737 0.7657 0.6620 0.7565 0.7585 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 9 14 11 29 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 17 33 18 44 20 21 20 22 20 34 21 26 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024368824 -1467.751758837494 -6.46014 6.15680 -0.30334 -19.08245 19.61078 0.52833 -9.63280 10.02283 0.39003 0.72338 1.83869 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:.5296,1.6927,.9555;-.4872,2.6683,.762;1.5877,2.019,.0803;.9854,1.8205,2.2849;.0365,.3601,.7569;1.1712,2.6765,-2.2352;2.4643,-1.6903,-.0903;.0757,-.9526,-1.6057;.745,-.6776,-2.2795;-1.864,2.1507,-1.9056;-1.5752,2.3369,-1.0037;.3392,-1.8302,-1.2607;-2.1418,1.2273,-1.8763;.6679,2.4823,-3.0322;-.2356,2.3116,-2.6992;3.3325,-1.4082,.2127;3.174,-1.0631,1.1147;-2.713,.0416,1.1012;-3.1343,.9248,1.0973;-1.7512,.2114,1.0467;-2.4708,-3.6413,-.3216;-2.6279,-2.7912,-.7759;-1.5121,-3.7573,-.3834;1.8459,.002,-3.3831;2.6249,.1294,-2.8023;1.4196,.8841,-3.3811;-2.6895,-1.0433,-1.4655;-1.7272,-1.0086,-1.6311;-2.7855,-.6403,-.5784;.4805,-3.3496,-.3179;1.3217,-3.8085,-.3806;.4541,-2.9624,.5906;-2.5064,-2.5355,2.2518;-2.7196,-1.616,2.0194;-2.5479,-2.9983,1.39;2.803,-.5775,2.819;2.3505,.2701,2.7337;2.0816,-1.2045,2.9519;.2173,-2.1126,2.0689;-.7289,-2.3024,2.2546;.2041,-1.2148,1.6843;3.8825,.5437,-1.58;3.4326,1.3108,-1.2129;3.7245,-.1603,-.911;-3.7824,2.6041,.9272;-3.7596,2.6717,-.0336;.0897,.0114,-.1629;-3,3.0908,1.2065; 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 2100.8430159070 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 1.843e-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 0.046 sec Total time needed 0.073 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:.5296,1.6927,.9555;-.4872,2.6683,.762;1.5877,2.019,.0803;.9854,1.8205,2.2849;.0365,.3601,.7569;1.1712,2.6765,-2.2352;2.4643,-1.6903,-.0903;.0757,-.9526,-1.6057;.745,-.6776,-2.2795;-1.864,2.1507,-1.9056;-1.5752,2.3369,-1.0037;.3392,-1.8302,-1.2607;-2.1418,1.2273,-1.8763;.6679,2.4823,-3.0322;-.2356,2.3116,-2.6992;3.3325,-1.4082,.2127;3.174,-1.0631,1.1147;-2.713,.0416,1.1012;-3.1343,.9248,1.0973;-1.7512,.2114,1.0467;-2.4708,-3.6413,-.3216;-2.6279,-2.7912,-.7759;-1.5121,-3.7573,-.3834;1.8459,.002,-3.3831;2.6249,.1294,-2.8023;1.4196,.8841,-3.3811;-2.6895,-1.0433,-1.4655;-1.7272,-1.0086,-1.6311;-2.7855,-.6403,-.5784;.4805,-3.3496,-.3179;1.3217,-3.8085,-.3806;.4541,-2.9624,.5906;-2.5064,-2.5355,2.2518;-2.7196,-1.616,2.0194;-2.5479,-2.9983,1.39;2.803,-.5775,2.819;2.3505,.2701,2.7337;2.0816,-1.2045,2.9519;.2173,-2.1126,2.0689;-.7289,-2.3024,2.2546;.2041,-1.2148,1.6843;3.8825,.5437,-1.58;3.4326,1.3108,-1.2129;3.7245,-.1603,-.911;-3.7824,2.6041,.9272;-3.7596,2.6717,-.0336;.0897,.0114,-.1629;-3,3.0908,1.2065; 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 3406 GEPOL Volume 2067.3236 GEPOL Surface-area 1510.4691 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.89633854 2100.84301591 -3568.73935445 -6240.01375895 2671.27440450 -0.15174746 -2926.61229217 1458.71595363 2.00629347 90.999827488390 90.999827488390 181.999654976781 -94.272439397571 -8.207709929527 -102.480149327098 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 -681.3688 -681.3462 -681.3227 -530.4855 -530.4029 -530.3368 -530.2380 -530.0993 -530.0466 -529.9746 -529.9492 -529.9396 -529.9129 -529.9000 -529.8068 -529.7874 -529.7069 -529.6607 -191.6494 -35.2527 -33.9867 -33.9014 -30.5262 -30.4574 -30.3975 -30.3559 -30.1657 -30.0716 -30.0218 -29.9477 -29.8876 -29.7761 -29.6828 -29.5533 -29.4572 -29.3679 -29.1047 -17.0736 -16.2496 -16.1082 -16.0607 -16.0478 -15.9775 -15.9603 -15.8834 -15.8246 -15.7067 -15.6443 -15.6125 -15.5523 -15.5174 -15.4784 -15.4455 -14.8614 -14.7549 -13.4203 -12.9750 -12.9055 -12.8223 -12.7700 -12.7116 -12.5994 -12.5350 -12.5187 -12.4792 -12.3041 -12.2845 -12.1400 -11.9535 -11.9236 -11.8289 -11.6237 -11.5644 -11.4860 -11.2420 -10.6244 -10.2566 -10.1676 -10.1605 -10.1230 -9.9780 -9.9503 -9.9225 -9.9132 -9.8609 -9.8197 -9.8078 -9.7522 -9.6704 -9.6383 -9.5780 2.1782 3.0417 3.4809 3.9839 4.4660 4.8354 5.2327 5.5160 5.7904 6.0089 6.3776 6.5846 6.7162 6.8127 7.3309 7.5393 7.8373 8.1299 8.4370 8.4617 8.6058 8.8305 8.9441 9.1403 9.2525 9.3949 9.4959 9.5841 9.8120 9.9620 10.2215 10.2615 11.7125 13.2157 13.8296 14.7247 15.5594 22.0404 22.4399 22.4926 22.7781 23.0377 23.2774 23.4384 23.6699 23.7770 23.9851 24.1920 24.4902 24.6912 25.0047 25.1175 25.2505 25.4337 25.5779 25.7225 25.9923 26.1031 26.2115 26.3651 26.4219 26.6065 26.9513 27.0179 27.3608 27.5283 27.5695 27.6964 27.9231 28.0424 28.1435 28.3167 28.6896 28.8087 28.9747 29.1983 29.2992 29.5271 29.6033 30.0012 30.1618 30.2197 30.4650 30.6123 30.9499 31.0677 31.3087 31.4125 31.4879 31.7511 31.9001 32.1403 32.3974 32.6163 32.7489 32.8906 32.9730 33.1813 33.4352 33.6355 34.0206 34.2826 34.4906 34.6493 34.9579 35.2689 35.4889 35.7747 36.4436 36.5875 37.0825 37.1559 37.4168 37.7518 37.9142 38.2421 38.8835 39.0335 39.5204 40.0694 40.2133 40.4019 40.7716 41.1346 41.4913 42.1147 42.7593 43.8833 45.1554 46.3201 46.5598 46.8843 47.5606 47.8678 47.8828 48.0079 48.1508 48.2052 48.2389 48.3082 48.3353 48.4015 48.4312 48.4691 48.5107 48.5404 48.6028 48.6332 48.7448 48.7778 48.7857 48.8273 48.8499 48.8612 48.9495 48.9642 49.0376 49.0667 49.1028 49.1482 49.1642 49.2650 49.3708 49.3756 49.4181 49.5051 49.5973 49.6807 49.8183 49.8695 50.2026 50.2791 50.6619 50.9971 51.2013 51.5383 51.6880 51.7857 52.4996 52.7233 52.9957 53.3341 53.4796 53.9782 54.4040 54.5292 54.8332 54.9909 55.2562 55.5339 55.8539 56.0749 56.2825 56.8668 58.1557 64.0045 65.1186 65.7381 66.2217 66.6085 67.3286 67.8469 67.9738 68.2357 69.0690 69.2683 69.7255 69.8301 70.2173 70.8190 70.9233 71.4325 72.1638 72.2192 72.5765 72.8830 73.0599 73.9177 74.1551 74.2550 74.3367 74.7531 74.8563 75.0870 75.2161 75.5736 75.7235 76.0481 76.9235 85.5657 87.6409 89.0650 89.4779 271.3171 687.1654 688.1581 688.9219 689.4941 691.8409 692.5284 693.0471 693.8522 694.3818 694.9131 695.6138 696.1614 696.2744 696.8207 698.2295 890.6351 891.1440 899.0023 -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 0.686825 -0.427521 -0.416553 -0.415797 -0.799902 0.453681 0.446788 -0.944880 0.461119 -0.893093 0.466731 0.467497 0.447670 -0.914363 0.456722 -0.914091 0.458434 -0.939880 0.458579 0.473121 -0.927005 0.444365 0.447981 -0.948363 0.446226 0.449719 -0.944557 0.456431 0.449053 -0.900535 0.468018 0.465839 -0.939805 0.451502 0.444429 -0.894530 0.467444 0.456239 -0.942222 0.451306 0.461791 -0.923820 0.448084 0.459334 -0.871279 0.464293 0.483501 0.465474 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 4.3132 9.4275 9.4166 9.4158 8.7999 0.5463 0.5532 8.9449 0.5389 8.8931 0.5333 0.5325 0.5523 8.9144 0.5433 8.9141 0.5416 8.9399 0.5414 0.5269 8.9270 0.5556 0.5520 8.9484 0.5538 0.5503 8.9446 0.5436 0.5509 8.9005 0.5320 0.5342 8.9398 0.5485 0.5556 8.8945 0.5326 0.5438 8.9422 0.5487 0.5382 8.9238 0.5519 0.5407 8.8713 0.5357 0.5165 0.5345 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 0.6868 -0.4275 -0.4166 -0.4158 -0.7999 0.4537 0.4468 -0.9449 0.4611 -0.8931 0.4667 0.4675 0.4477 -0.9144 0.4567 -0.9141 0.4584 -0.9399 0.4586 0.4731 -0.9270 0.4444 0.4480 -0.9484 0.4462 0.4497 -0.9446 0.4564 0.4491 -0.9005 0.4680 0.4658 -0.9398 0.4515 0.4444 -0.8945 0.4674 0.4562 -0.9422 0.4513 0.4618 -0.9238 0.4481 0.4593 -0.8713 0.4643 0.4835 0.4655 3.6836 0.9727 0.9882 0.9847 1.8507 0.7900 0.8035 1.6392 0.8212 1.6547 0.7935 0.8026 0.8097 1.6246 0.8159 1.6261 0.8159 1.6399 0.8162 0.7965 1.6085 0.8291 0.8132 1.5971 0.8288 0.8222 1.6060 0.8151 0.8251 1.6779 0.7675 0.8087 1.6011 0.8152 0.8300 1.6544 0.7894 0.7960 1.6203 0.8263 0.8072 1.6140 0.7965 0.8152 1.6793 0.7774 0.7869 0.7749 3.6836 0.9727 0.9882 0.9847 1.8507 0.7900 0.8035 1.6392 0.8212 1.6547 0.7935 0.8026 0.8097 1.6246 0.8159 1.6261 0.8159 1.6399 0.8162 0.7965 1.6085 0.8291 0.8132 1.5971 0.8288 0.8222 1.6060 0.8151 0.8251 1.6779 0.7675 0.8087 1.6011 0.8152 0.8300 1.6544 0.7894 0.7960 1.6203 0.8263 0.8072 1.6140 0.7965 0.8152 1.6793 0.7774 0.7869 0.7749 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8566 0.8962 0.8934 0.9284 0.1232 0.1186 0.6131 0.7613 0.7549 0.6278 0.6594 0.1261 0.1571 0.1875 0.7165 0.7431 0.1347 0.1358 0.6823 0.1419 0.6745 0.1538 0.1421 0.6718 0.6580 0.1418 0.1042 0.1413 0.6919 0.7293 0.1455 0.1364 0.6797 0.6820 0.1495 0.6832 0.6794 0.7621 0.6336 0.1702 0.7103 0.6851 0.1595 0.7265 0.7424 0.6661 0.6755 0.7650 0.6626 0.7565 0.7586 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 9 14 11 29 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 17 33 18 44 20 21 20 22 20 34 21 26 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024349571 -1467.751862969013 -6.57324 6.23468 -0.33856 -19.16090 19.66142 0.50053 -9.53625 9.95083 0.41459 0.73283 1.86269 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:.5466,1.7066,.9387;-.4683,2.6849,.7597;1.5873,2.0205,.0372;1.0351,1.8433,2.2569;.0432,.3745,.7609;1.1671,2.6937,-2.2415;2.4569,-1.7093,-.0808;.0768,-.9499,-1.5985;.7436,-.6692,-2.2724;-1.8672,2.1566,-1.9001;-1.5772,2.3448,-.9991;.3467,-1.8269,-1.2586;-2.1397,1.2317,-1.8694;.6632,2.5002,-3.0381;-.2389,2.327,-2.7037;3.3229,-1.4198,.2206;3.1618,-1.069,1.1201;-2.7167,.0367,1.0908;-3.1396,.9191,1.092;-1.756,.2113,1.0436;-2.4696,-3.6562,-.3302;-2.6304,-2.8076,-.7845;-1.5095,-3.7651,-.3871;1.8416,.0129,-3.375;2.62,.1373,-2.7928;1.4183,.8961,-3.3759;-2.691,-1.0463,-1.4776;-1.7276,-1.0164,-1.6364;-2.7896,-.6508,-.5877;.4834,-3.3507,-.3139;1.3003,-3.8532,-.3626;.4551,-2.969,.5957;-2.5048,-2.548,2.2433;-2.7222,-1.6296,2.0118;-2.546,-3.0111,1.3816;2.8027,-.5608,2.8127;2.3454,.283,2.7143;2.0866,-1.1881,2.9696;.2154,-2.1154,2.0776;-.7326,-2.3065,2.2539;.2062,-1.2167,1.6976;3.8781,.5385,-1.5686;3.4243,1.3013,-1.1972;3.7193,-.1697,-.9049;-3.7805,2.6027,.9372;-3.7587,2.6795,-.0231;.0942,.0175,-.1556;-2.9944,3.0808,1.2201; 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 2099.7187212007 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 0.057 sec Total time needed 0.084 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:.5466,1.7066,.9387;-.4683,2.6849,.7597;1.5873,2.0205,.0372;1.0351,1.8433,2.2569;.0432,.3745,.7609;1.1671,2.6937,-2.2415;2.4569,-1.7093,-.0808;.0768,-.9499,-1.5985;.7436,-.6692,-2.2724;-1.8672,2.1566,-1.9001;-1.5772,2.3448,-.9991;.3467,-1.8269,-1.2586;-2.1397,1.2317,-1.8694;.6632,2.5002,-3.0381;-.2389,2.327,-2.7037;3.3229,-1.4198,.2206;3.1618,-1.069,1.1201;-2.7167,.0367,1.0908;-3.1396,.9191,1.092;-1.756,.2113,1.0436;-2.4696,-3.6562,-.3302;-2.6304,-2.8076,-.7845;-1.5095,-3.7651,-.3871;1.8416,.0129,-3.375;2.62,.1373,-2.7928;1.4183,.8961,-3.3759;-2.691,-1.0463,-1.4776;-1.7276,-1.0164,-1.6364;-2.7896,-.6508,-.5877;.4834,-3.3507,-.3139;1.3003,-3.8532,-.3626;.4551,-2.969,.5957;-2.5048,-2.548,2.2433;-2.7222,-1.6296,2.0118;-2.546,-3.0111,1.3816;2.8027,-.5608,2.8127;2.3454,.283,2.7143;2.0866,-1.1881,2.9696;.2154,-2.1154,2.0776;-.7326,-2.3065,2.2539;.2062,-1.2167,1.6976;3.8781,.5385,-1.5686;3.4243,1.3013,-1.1972;3.7193,-.1697,-.9049;-3.7805,2.6027,.9372;-3.7587,2.6795,-.0231;.0942,.0175,-.1556;-2.9944,3.0808,1.2201; 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 3393 GEPOL Volume 2067.5365 GEPOL Surface-area 1510.7913 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89633369 2099.71872120 -3567.61505489 -6237.82805205 2670.21299716 -0.15122981 -2926.62057405 1458.72424036 2.00628775 90.999840570644 90.999840570644 181.999681141288 -94.272634939977 -8.207259110797 -102.479894050773 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 -681.3965 -681.3632 -681.3274 -530.4879 -530.3999 -530.3471 -530.2679 -530.0861 -530.0458 -529.9802 -529.9516 -529.9329 -529.9248 -529.9050 -529.8050 -529.7938 -529.7162 -529.6348 -191.6565 -35.2638 -33.9991 -33.9137 -30.5267 -30.4595 -30.3947 -30.3588 -30.1672 -30.0748 -30.0205 -29.9515 -29.8882 -29.7811 -29.6878 -29.5534 -29.4559 -29.3736 -29.1054 -17.0693 -16.2643 -16.1103 -16.0636 -16.0440 -15.9687 -15.9529 -15.8773 -15.8263 -15.7088 -15.6471 -15.6093 -15.5520 -15.5203 -15.4880 -15.4520 -14.8710 -14.7604 -13.4215 -12.9717 -12.9139 -12.8264 -12.7632 -12.7194 -12.5972 -12.5386 -12.5168 -12.4835 -12.3056 -12.2886 -12.1451 -11.9625 -11.9282 -11.8325 -11.6291 -11.5766 -11.4807 -11.2537 -10.6286 -10.2578 -10.1702 -10.1620 -10.1373 -9.9735 -9.9504 -9.9218 -9.9135 -9.8625 -9.8259 -9.8110 -9.7497 -9.6775 -9.6388 -9.5699 2.1792 3.0439 3.4993 3.9829 4.4663 4.8400 5.2202 5.5103 5.7874 6.0046 6.3669 6.5599 6.7072 6.8063 7.3231 7.5153 7.8223 8.1046 8.4316 8.4566 8.6022 8.8438 8.9242 9.1268 9.2464 9.3755 9.4727 9.5759 9.8037 9.9614 10.2274 10.2618 11.6780 13.2181 13.8155 14.6983 15.5488 22.0522 22.4460 22.4861 22.7782 23.0347 23.2780 23.4397 23.6661 23.7830 24.0074 24.1828 24.4735 24.7003 25.0056 25.1344 25.2615 25.4520 25.5780 25.7212 25.9771 26.1050 26.2016 26.3607 26.4282 26.6145 26.9760 27.0238 27.3844 27.5266 27.5733 27.7074 27.9241 28.0343 28.1502 28.3274 28.6782 28.8017 28.9673 29.1970 29.2971 29.5184 29.6139 29.9909 30.1486 30.2053 30.4449 30.5851 30.9424 31.0414 31.3146 31.3938 31.4798 31.7432 31.8930 32.1403 32.3991 32.5741 32.7637 32.8629 32.9894 33.1549 33.3924 33.5965 33.9780 34.2245 34.4738 34.6349 34.9344 35.2530 35.4640 35.7584 36.4226 36.5896 37.0509 37.1580 37.4030 37.7559 37.8411 38.2248 38.8781 38.9855 39.4533 40.0774 40.2464 40.3948 40.7960 41.2438 41.5340 42.1124 42.8744 43.9050 45.1378 46.2960 46.5381 46.8921 47.5606 47.8605 47.8983 48.0082 48.1470 48.2086 48.2325 48.3091 48.3289 48.3955 48.4297 48.4664 48.5040 48.5421 48.6072 48.6298 48.7511 48.7761 48.7923 48.8210 48.8465 48.8701 48.9470 48.9655 49.0372 49.0771 49.0952 49.1418 49.1692 49.2611 49.3680 49.3854 49.4126 49.5101 49.5980 49.6855 49.8154 49.9213 50.2353 50.2801 50.6584 50.9633 51.2026 51.5291 51.6504 51.7979 52.4795 52.7713 52.9926 53.3360 53.5283 53.9628 54.4087 54.5172 54.8255 55.0508 55.2550 55.5282 55.8684 56.0547 56.2793 56.7533 58.1413 64.0014 65.1133 65.6917 66.3068 66.5945 67.3297 67.8130 67.9234 68.2782 69.0571 69.2115 69.7405 69.8292 70.1383 70.7795 70.8885 71.3585 72.1393 72.1696 72.5785 72.9307 73.0567 73.8470 74.1202 74.2782 74.3166 74.6827 74.8419 75.0616 75.2146 75.5626 75.7063 76.0783 76.7977 85.5697 87.6279 89.0624 89.4718 271.3236 687.1432 688.2095 688.9067 689.4774 691.8369 692.4973 693.0477 693.8150 694.3254 694.8855 695.6032 696.1409 696.1990 696.7956 698.1805 890.5783 891.1084 898.9462 -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 0.687103 -0.426251 -0.417044 -0.416426 -0.798913 0.453615 0.446010 -0.944326 0.461237 -0.892870 0.466812 0.467850 0.447397 -0.914439 0.456358 -0.915045 0.458436 -0.938642 0.458603 0.471474 -0.926122 0.443979 0.447689 -0.948241 0.446462 0.449524 -0.944721 0.455909 0.448911 -0.900049 0.468331 0.466073 -0.939016 0.451483 0.444735 -0.895126 0.467914 0.456614 -0.941543 0.451475 0.460218 -0.924285 0.448176 0.459064 -0.871273 0.464383 0.482991 0.465508 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 4.3129 9.4263 9.4170 9.4164 8.7989 0.5464 0.5540 8.9443 0.5388 8.8929 0.5332 0.5322 0.5526 8.9144 0.5436 8.9150 0.5416 8.9386 0.5414 0.5285 8.9261 0.5560 0.5523 8.9482 0.5535 0.5505 8.9447 0.5441 0.5511 8.9000 0.5317 0.5339 8.9390 0.5485 0.5553 8.8951 0.5321 0.5434 8.9415 0.5485 0.5398 8.9243 0.5518 0.5409 8.8713 0.5356 0.5170 0.5345 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 0.6871 -0.4263 -0.4170 -0.4164 -0.7989 0.4536 0.4460 -0.9443 0.4612 -0.8929 0.4668 0.4678 0.4474 -0.9144 0.4564 -0.9150 0.4584 -0.9386 0.4586 0.4715 -0.9261 0.4440 0.4477 -0.9482 0.4465 0.4495 -0.9447 0.4559 0.4489 -0.9000 0.4683 0.4661 -0.9390 0.4515 0.4447 -0.8951 0.4679 0.4566 -0.9415 0.4515 0.4602 -0.9243 0.4482 0.4591 -0.8713 0.4644 0.4830 0.4655 3.6825 0.9740 0.9883 0.9845 1.8516 0.7907 0.8047 1.6399 0.8210 1.6546 0.7931 0.8018 0.8100 1.6245 0.8161 1.6247 0.8160 1.6407 0.8161 0.7980 1.6093 0.8291 0.8139 1.5971 0.8287 0.8225 1.6050 0.8156 0.8251 1.6788 0.7671 0.8085 1.6021 0.8149 0.8297 1.6542 0.7900 0.7949 1.6196 0.8261 0.8086 1.6139 0.7973 0.8156 1.6792 0.7773 0.7872 0.7748 3.6825 0.9740 0.9883 0.9845 1.8516 0.7907 0.8047 1.6399 0.8210 1.6546 0.7931 0.8018 0.8100 1.6245 0.8161 1.6247 0.8160 1.6407 0.8161 0.7980 1.6093 0.8291 0.8139 1.5971 0.8287 0.8225 1.6050 0.8156 0.8251 1.6788 0.7671 0.8085 1.6021 0.8149 0.8297 1.6542 0.7900 0.7949 1.6196 0.8261 0.8086 1.6139 0.7973 0.8156 1.6792 0.7773 0.7872 0.7748 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8597 0.8917 0.8897 0.9329 0.1218 0.1159 0.6141 0.7604 0.7549 0.6277 0.6613 0.1258 0.1566 0.1876 0.7171 0.7435 0.1338 0.1330 0.6836 0.1415 0.6734 0.1534 0.1432 0.6720 0.6615 0.1411 0.1030 0.1412 0.6941 0.7284 0.1453 0.1341 0.6791 0.6826 0.1499 0.6843 0.6803 0.7622 0.6343 0.1692 0.7112 0.6849 0.1599 0.7235 0.7438 0.6655 0.6795 0.7634 0.6634 0.7565 0.7587 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 9 14 11 29 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 17 33 18 44 20 21 20 22 20 34 21 26 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024310764 -1467.752013728154 -6.79163 6.39032 -0.40132 -19.34510 19.76005 0.41495 -9.29496 9.78508 0.49011 0.75727 1.92482 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:.573,1.7253,.9093;-.4369,2.7108,.7515;1.5892,2.0139,-.0323;1.1128,1.8771,2.2095;.0504,.396,.7654;1.1575,2.7253,-2.2505;2.4468,-1.7434,-.0634;.0789,-.9464,-1.5895;.7412,-.6552,-2.2638;-1.8747,2.1651,-1.8934;-1.5809,2.3603,-.9952;.359,-1.8223,-1.2579;-2.1358,1.237,-1.8575;.6535,2.5297,-3.0468;-.2461,2.3505,-2.7101;3.3099,-1.44,.2342;3.1462,-1.0777,1.1297;-2.7216,.028,1.0767;-3.1487,.9084,1.0848;-1.7628,.2111,1.0386;-2.4614,-3.6807,-.3427;-2.6313,-2.8359,-.7991;-1.4987,-3.7743,-.3919;1.8346,.0337,-3.363;2.6123,.1549,-2.7787;1.4135,.9175,-3.3676;-2.6911,-1.0564,-1.4923;-1.7273,-1.0219,-1.6463;-2.7941,-.6587,-.6043;.4816,-3.3539,-.3058;1.2595,-3.9284,-.3322;.4574,-2.9729,.6034;-2.5048,-2.5677,2.2288;-2.7276,-1.6508,1.9984;-2.544,-3.0312,1.3674;2.8051,-.5326,2.8068;2.3426,.3062,2.6824;2.0952,-1.1583,2.999;.2096,-2.1207,2.0916;-.7412,-2.3128,2.2528;.2079,-1.2206,1.7184;3.8693,.5287,-1.548;3.4127,1.2862,-1.1686;3.7073,-.1867,-.893;-3.7753,2.6,.9545;-3.7579,2.6909,-.0046;.0989,.0232,-.1446;-2.9821,3.065,1.241; 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 2098.0489983828 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 1.873e-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 0.052 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:.573,1.7253,.9093;-.4369,2.7108,.7515;1.5892,2.0139,-.0323;1.1128,1.8771,2.2095;.0504,.396,.7654;1.1575,2.7253,-2.2505;2.4468,-1.7434,-.0634;.0789,-.9464,-1.5895;.7412,-.6552,-2.2638;-1.8747,2.1651,-1.8934;-1.5809,2.3603,-.9952;.359,-1.8223,-1.2579;-2.1358,1.237,-1.8575;.6535,2.5297,-3.0468;-.2461,2.3505,-2.7101;3.3099,-1.44,.2342;3.1462,-1.0777,1.1297;-2.7216,.028,1.0767;-3.1487,.9084,1.0848;-1.7628,.2111,1.0386;-2.4614,-3.6807,-.3427;-2.6313,-2.8359,-.7991;-1.4987,-3.7743,-.3919;1.8346,.0337,-3.363;2.6123,.1549,-2.7787;1.4135,.9175,-3.3676;-2.6911,-1.0564,-1.4923;-1.7273,-1.0219,-1.6463;-2.7941,-.6587,-.6043;.4816,-3.3539,-.3058;1.2595,-3.9284,-.3322;.4574,-2.9729,.6034;-2.5048,-2.5677,2.2288;-2.7276,-1.6508,1.9984;-2.544,-3.0312,1.3674;2.8051,-.5326,2.8068;2.3426,.3062,2.6824;2.0952,-1.1583,2.999;.2096,-2.1207,2.0916;-.7412,-2.3128,2.2528;.2079,-1.2206,1.7184;3.8693,.5287,-1.548;3.4127,1.2862,-1.1686;3.7073,-.1867,-.893;-3.7753,2.6,.9545;-3.7579,2.6909,-.0046;.0989,.0232,-.1446;-2.9821,3.065,1.241; 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 3396 GEPOL Volume 2067.7471 GEPOL Surface-area 1510.8549 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89628629 2098.04899838 -3565.94528468 -6234.58186393 2668.63657925 -0.15090697 -2926.58517250 1458.68888620 2.00631211 90.999899164039 90.999899164039 181.999798328077 -94.267780427129 -8.206321810875 -102.474102238004 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 -681.4167 -681.3794 -681.3439 -530.4900 -530.4009 -530.3487 -530.2931 -530.0704 -530.0444 -529.9880 -529.9590 -529.9372 -529.9229 -529.8985 -529.8151 -529.7821 -529.7174 -529.6366 -191.6861 -35.2658 -34.0036 -33.9314 -30.5223 -30.4457 -30.3892 -30.3445 -30.1627 -30.0602 -30.0125 -29.9553 -29.8842 -29.7803 -29.6829 -29.5511 -29.4543 -29.3767 -29.1116 -17.0671 -16.2557 -16.1092 -16.0628 -16.0389 -15.9531 -15.9309 -15.8559 -15.8251 -15.7103 -15.6493 -15.6019 -15.5514 -15.5094 -15.4977 -15.4579 -14.8800 -14.7591 -13.4228 -12.9657 -12.9240 -12.8253 -12.7505 -12.7301 -12.5916 -12.5375 -12.5098 -12.4853 -12.3031 -12.2931 -12.1478 -11.9716 -11.9317 -11.8323 -11.6309 -11.5914 -11.4690 -11.2712 -10.6438 -10.2584 -10.1701 -10.1592 -10.1439 -9.9689 -9.9471 -9.9194 -9.9126 -9.8651 -9.8287 -9.8120 -9.7458 -9.6813 -9.6385 -9.5667 2.1743 3.0363 3.5334 3.9695 4.4556 4.8472 5.1919 5.5017 5.7792 5.9911 6.3237 6.5215 6.6900 6.7986 7.3149 7.4766 7.7949 8.0758 8.4115 8.4531 8.6003 8.8678 8.9026 9.1016 9.2308 9.3621 9.4374 9.5789 9.7792 9.9594 10.2159 10.2593 11.6081 13.1965 13.7797 14.6410 15.4984 22.0693 22.4455 22.4748 22.7770 23.0311 23.2740 23.4381 23.6528 23.7903 24.0399 24.1654 24.4323 24.7022 25.0083 25.1593 25.2687 25.4718 25.5761 25.7163 25.9384 26.0975 26.1927 26.3508 26.4358 26.6176 27.0008 27.0265 27.4216 27.5117 27.5756 27.7176 27.9301 28.0192 28.1522 28.3493 28.6545 28.8022 28.9708 29.1889 29.2850 29.4972 29.6314 29.9752 30.1147 30.2133 30.4221 30.5512 30.9188 31.0205 31.2924 31.3999 31.4995 31.7385 31.8919 32.1427 32.3860 32.5263 32.7869 32.8154 33.0177 33.1256 33.3065 33.5548 33.8997 34.1466 34.4364 34.6265 34.9432 35.2055 35.4612 35.7316 36.3747 36.5926 36.9985 37.1606 37.3731 37.7188 37.7477 38.1960 38.8231 38.9284 39.3770 40.0617 40.2192 40.4462 40.8250 41.3421 41.6594 42.0965 43.0057 43.9155 45.0961 46.2217 46.4452 46.9076 47.5617 47.8475 47.9336 48.0067 48.1471 48.2133 48.2255 48.3168 48.3318 48.3923 48.4461 48.4670 48.5002 48.5442 48.6116 48.6489 48.7572 48.7749 48.8015 48.8146 48.8447 48.8843 48.9447 48.9810 49.0391 49.0759 49.0971 49.1327 49.1813 49.2426 49.3420 49.3704 49.4129 49.5115 49.6032 49.6873 49.7912 49.9931 50.2537 50.2894 50.6418 50.9021 51.2092 51.5044 51.6219 51.8150 52.4488 52.7999 52.9812 53.3384 53.6061 53.9499 54.4155 54.4954 54.8053 55.1530 55.2442 55.5063 55.8727 56.0336 56.2735 56.5717 58.0783 63.9607 65.0914 65.5804 66.4226 66.5747 67.3060 67.7384 67.8942 68.3150 68.9973 69.1752 69.6194 69.8355 70.0597 70.6350 70.8256 71.2529 72.0091 72.1131 72.5705 72.9564 73.0679 73.7864 74.0593 74.1707 74.3465 74.5863 74.8168 75.0198 75.2235 75.5524 75.6808 76.0731 76.6152 85.5568 87.5594 88.9978 89.4020 271.2586 687.1083 688.2826 688.8846 689.4504 691.8325 692.4916 693.0579 693.7481 694.2490 694.8507 695.5968 696.1011 696.1433 696.7684 698.1097 890.4589 891.0247 898.8279 -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 0.689765 -0.424760 -0.418543 -0.418304 -0.798223 0.453622 0.445130 -0.943097 0.461462 -0.892323 0.466957 0.468140 0.447253 -0.914540 0.455801 -0.916051 0.458268 -0.936896 0.458665 0.469298 -0.925928 0.443502 0.447132 -0.947945 0.446633 0.449192 -0.945349 0.455354 0.448702 -0.898461 0.468556 0.466346 -0.937857 0.451376 0.444985 -0.895832 0.468577 0.457036 -0.940713 0.451741 0.458202 -0.925288 0.448350 0.458480 -0.871186 0.464520 0.482751 0.465504 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 4.3102 9.4248 9.4185 9.4183 8.7982 0.5464 0.5549 8.9431 0.5385 8.8923 0.5330 0.5319 0.5527 8.9145 0.5442 8.9161 0.5417 8.9369 0.5413 0.5307 8.9259 0.5565 0.5529 8.9479 0.5534 0.5508 8.9453 0.5446 0.5513 8.8985 0.5314 0.5337 8.9379 0.5486 0.5550 8.8958 0.5314 0.5430 8.9407 0.5483 0.5418 8.9253 0.5516 0.5415 8.8712 0.5355 0.5172 0.5345 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 0.6898 -0.4248 -0.4185 -0.4183 -0.7982 0.4536 0.4451 -0.9431 0.4615 -0.8923 0.4670 0.4681 0.4473 -0.9145 0.4558 -0.9161 0.4583 -0.9369 0.4587 0.4693 -0.9259 0.4435 0.4471 -0.9479 0.4466 0.4492 -0.9453 0.4554 0.4487 -0.8985 0.4686 0.4663 -0.9379 0.4514 0.4450 -0.8958 0.4686 0.4570 -0.9407 0.4517 0.4582 -0.9253 0.4484 0.4585 -0.8712 0.4645 0.4828 0.4655 3.6779 0.9757 0.9879 0.9833 1.8520 0.7915 0.8061 1.6413 0.8208 1.6547 0.7925 0.8007 0.8099 1.6245 0.8164 1.6231 0.8163 1.6419 0.8158 0.7999 1.6095 0.8290 0.8155 1.5972 0.8287 0.8229 1.6028 0.8160 0.8251 1.6817 0.7669 0.8080 1.6036 0.8146 0.8295 1.6538 0.7909 0.7932 1.6182 0.8259 0.8101 1.6133 0.7987 0.8163 1.6792 0.7771 0.7873 0.7746 3.6779 0.9757 0.9879 0.9833 1.8520 0.7915 0.8061 1.6413 0.8208 1.6547 0.7925 0.8007 0.8099 1.6245 0.8164 1.6231 0.8163 1.6419 0.8158 0.7999 1.6095 0.8290 0.8155 1.5972 0.8287 0.8229 1.6028 0.8160 0.8251 1.6817 0.7669 0.8080 1.6036 0.8146 0.8295 1.6538 0.7909 0.7932 1.6182 0.8259 0.8101 1.6133 0.7987 0.8163 1.6792 0.7771 0.7873 0.7746 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8638 0.8832 0.8828 0.9396 0.1197 0.1114 0.6150 0.7589 0.7546 0.6272 0.6646 0.1254 0.1560 0.1880 0.7181 0.7442 0.1324 0.1284 0.6854 0.1412 0.6721 0.1534 0.1446 0.6723 0.6661 0.1401 0.1014 0.1410 0.6973 0.7257 0.1456 0.1311 0.6781 0.6833 0.1507 0.6856 0.6816 0.7625 0.6347 0.1680 0.7124 0.6845 0.1609 0.7188 0.7462 0.6643 0.6855 0.7604 0.6642 0.7565 0.7589 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 9 14 11 29 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 17 33 18 44 20 21 20 22 20 34 21 26 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024256886 -1467.752063327360 -7.13698 6.64380 -0.49318 -19.57173 19.89780 0.32607 -8.90220 9.49123 0.58903 0.83456 2.12129 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:.5676,1.7193,.9126;-.4406,2.7059,.7466;1.5933,2.0087,-.0164;1.0924,1.868,2.2172;.0468,.3911,.7618;1.1574,2.7211,-2.2488;2.4492,-1.7384,-.0645;.0783,-.9481,-1.5924;.7422,-.6589,-2.2661;-1.8747,2.1637,-1.8957;-1.5802,2.3592,-.9978;.3541,-1.825,-1.2597;-2.1367,1.236,-1.8593;.6535,2.5245,-3.0451;-.2463,2.3451,-2.7086;3.3138,-1.4375,.2323;3.1527,-1.0766,1.1289;-2.7198,.0298,1.0808;-3.146,.9107,1.0878;-1.7606,.2107,1.0395;-2.4591,-3.6755,-.3404;-2.6276,-2.8296,-.796;-1.4966,-3.7706,-.3897;1.8352,.0318,-3.3655;2.6131,.1537,-2.7815;1.413,.9153,-3.3689;-2.6906,-1.055,-1.4881;-1.7268,-1.0208,-1.6438;-2.7922,-.6575,-.5997;.4762,-3.3588,-.305;1.2701,-3.8993,-.342;.4522,-2.974,.6034;-2.5063,-2.5633,2.2308;-2.7276,-1.6462,1.9995;-2.5446,-3.0272,1.3694;2.8064,-.5373,2.8108;2.3474,.3036,2.6898;2.0933,-1.1613,2.9919;.209,-2.1197,2.0883;-.7409,-2.3116,2.2531;.2058,-1.2198,1.7139;3.8696,.5292,-1.5504;3.4155,1.2885,-1.1716;3.7075,-.1852,-.8939;-3.7745,2.6004,.9526;-3.7582,2.6876,-.0068;.0983,.0195,-.1485;-2.982,3.0689,1.2362; 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 2098.7008876734 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 1.865e-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 0.025 sec Total time needed 0.053 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:.5676,1.7193,.9126;-.4406,2.7059,.7466;1.5933,2.0087,-.0164;1.0924,1.868,2.2172;.0468,.3911,.7618;1.1574,2.7211,-2.2488;2.4492,-1.7384,-.0645;.0783,-.9481,-1.5924;.7422,-.6589,-2.2661;-1.8747,2.1637,-1.8957;-1.5802,2.3592,-.9978;.3541,-1.825,-1.2597;-2.1367,1.236,-1.8593;.6535,2.5245,-3.0451;-.2463,2.3451,-2.7086;3.3138,-1.4375,.2323;3.1527,-1.0766,1.1289;-2.7198,.0298,1.0808;-3.146,.9107,1.0878;-1.7606,.2107,1.0395;-2.4591,-3.6755,-.3404;-2.6276,-2.8296,-.796;-1.4966,-3.7706,-.3897;1.8352,.0318,-3.3655;2.6131,.1537,-2.7815;1.413,.9153,-3.3689;-2.6906,-1.055,-1.4881;-1.7268,-1.0208,-1.6438;-2.7922,-.6575,-.5997;.4762,-3.3588,-.305;1.2701,-3.8993,-.342;.4522,-2.974,.6034;-2.5063,-2.5633,2.2308;-2.7276,-1.6462,1.9995;-2.5446,-3.0272,1.3694;2.8064,-.5373,2.8108;2.3474,.3036,2.6898;2.0933,-1.1613,2.9919;.209,-2.1197,2.0883;-.7409,-2.3116,2.2531;.2058,-1.2198,1.7139;3.8696,.5292,-1.5504;3.4155,1.2885,-1.1716;3.7075,-.1852,-.8939;-3.7745,2.6004,.9526;-3.7582,2.6876,-.0068;.0983,.0195,-.1485;-2.982,3.0689,1.2362; 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 3399 GEPOL Volume 2067.2809 GEPOL Surface-area 1510.7364 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89643916 2098.70088767 -3566.59732684 -6235.83285567 2669.23552883 -0.15109320 -2926.60161585 1458.70517669 2.00630097 90.999886986235 90.999886986235 181.999773972470 -94.270209720474 -8.206742308529 -102.476952029003 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 -681.4104 -681.3714 -681.3380 -530.4897 -530.3995 -530.3459 -530.2591 -530.0806 -530.0463 -529.9825 -529.9621 -529.9387 -529.9183 -529.8979 -529.8115 -529.7860 -529.7167 -529.6307 -191.6683 -35.2680 -34.0036 -33.9268 -30.5236 -30.4520 -30.3911 -30.3539 -30.1632 -30.0674 -30.0156 -29.9550 -29.8844 -29.7807 -29.6857 -29.5519 -29.4533 -29.3746 -29.1117 -17.0693 -16.2673 -16.1118 -16.0622 -16.0416 -15.9575 -15.9415 -15.8700 -15.8261 -15.7105 -15.6487 -15.6015 -15.5496 -15.5120 -15.4958 -15.4566 -14.8800 -14.7611 -13.4220 -12.9664 -12.9212 -12.8260 -12.7591 -12.7278 -12.5931 -12.5380 -12.5114 -12.4836 -12.3033 -12.2927 -12.1464 -11.9638 -11.9277 -11.8314 -11.6296 -11.5863 -11.4738 -11.2654 -10.6402 -10.2577 -10.1691 -10.1603 -10.1413 -9.9708 -9.9476 -9.9199 -9.9150 -9.8654 -9.8252 -9.8114 -9.7463 -9.6793 -9.6377 -9.5663 2.1766 3.0377 3.5312 3.9739 4.4602 4.8490 5.2088 5.5076 5.7835 6.0005 6.3541 6.5402 6.6924 6.8013 7.3243 7.4892 7.8105 8.0965 8.4186 8.4595 8.6001 8.8659 8.9100 9.1107 9.2377 9.3693 9.4492 9.5758 9.7755 9.9605 10.2189 10.2566 11.6306 13.2180 13.8070 14.6694 15.5152 22.0646 22.4511 22.4793 22.7771 23.0366 23.2780 23.4409 23.6609 23.7885 24.0334 24.1698 24.4514 24.6995 25.0098 25.1572 25.2704 25.4717 25.5795 25.7198 25.9435 26.1016 26.1993 26.3545 26.4317 26.6167 26.9955 27.0295 27.4149 27.5215 27.5806 27.7136 27.9368 28.0230 28.1395 28.3446 28.6639 28.8038 28.9787 29.1900 29.2873 29.4989 29.6300 29.9843 30.1281 30.2121 30.4354 30.5622 30.9360 31.0198 31.2979 31.3911 31.5048 31.7397 31.8905 32.1513 32.3870 32.5378 32.7876 32.8198 33.0238 33.1318 33.3474 33.5638 33.9219 34.1718 34.4515 34.6296 34.9398 35.2271 35.4781 35.7463 36.3855 36.5995 37.0148 37.1676 37.3818 37.7403 37.7649 38.2050 38.8578 38.9417 39.3964 40.0721 40.2354 40.4315 40.8125 41.3143 41.6285 42.1021 42.9671 43.9157 45.1244 46.2648 46.4688 46.9034 47.5634 47.8510 47.9242 48.0061 48.1482 48.2140 48.2259 48.3159 48.3296 48.3961 48.4404 48.4681 48.5022 48.5429 48.6115 48.6361 48.7542 48.7765 48.7997 48.8134 48.8455 48.8804 48.9463 48.9794 49.0387 49.0814 49.0963 49.1369 49.1800 49.2560 49.3506 49.3761 49.4122 49.5121 49.6002 49.6836 49.7979 49.9691 50.2577 50.2890 50.6454 50.9122 51.2118 51.5264 51.6259 51.8128 52.4542 52.7792 52.9868 53.3441 53.5883 53.9530 54.4133 54.5070 54.8149 55.1269 55.2471 55.5137 55.8812 56.0559 56.2797 56.6279 58.0928 64.0109 65.0975 65.6278 66.3894 66.5841 67.3356 67.7937 67.9069 68.2933 69.0311 69.1816 69.6990 69.8833 70.0851 70.7165 70.8539 71.2993 72.0031 72.1447 72.5691 72.9573 73.0649 73.8212 74.0729 74.2185 74.3064 74.6347 74.8267 75.0321 75.2363 75.5555 75.6895 76.0690 76.6868 85.5930 87.5951 89.0385 89.4309 271.3088 687.1259 688.2580 688.8962 689.4526 691.8444 692.5275 693.0483 693.7627 694.2824 694.8607 695.5987 696.1290 696.1573 696.7732 698.1313 890.5031 891.0601 898.8760 -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 0.687685 -0.425310 -0.417922 -0.417232 -0.797881 0.453707 0.445672 -0.943013 0.461561 -0.892486 0.466923 0.467755 0.447287 -0.914431 0.455969 -0.915517 0.458301 -0.937487 0.458659 0.469908 -0.926673 0.443477 0.447625 -0.948161 0.446594 0.449295 -0.945220 0.455545 0.448714 -0.898641 0.468256 0.466110 -0.938295 0.451414 0.444892 -0.895469 0.468408 0.456859 -0.940764 0.451755 0.458697 -0.925337 0.448366 0.458603 -0.871162 0.464492 0.482943 0.465529 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 4.3123 9.4253 9.4179 9.4172 8.7979 0.5463 0.5543 8.9430 0.5384 8.8925 0.5331 0.5322 0.5527 8.9144 0.5440 8.9155 0.5417 8.9375 0.5413 0.5301 8.9267 0.5565 0.5524 8.9482 0.5534 0.5507 8.9452 0.5445 0.5513 8.8986 0.5317 0.5339 8.9383 0.5486 0.5551 8.8955 0.5316 0.5431 8.9408 0.5482 0.5413 8.9253 0.5516 0.5414 8.8712 0.5355 0.5171 0.5345 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 0.6877 -0.4253 -0.4179 -0.4172 -0.7979 0.4537 0.4457 -0.9430 0.4616 -0.8925 0.4669 0.4678 0.4473 -0.9144 0.4560 -0.9155 0.4583 -0.9375 0.4587 0.4699 -0.9267 0.4435 0.4476 -0.9482 0.4466 0.4493 -0.9452 0.4555 0.4487 -0.8986 0.4683 0.4661 -0.9383 0.4514 0.4449 -0.8955 0.4684 0.4569 -0.9408 0.4518 0.4587 -0.9253 0.4484 0.4586 -0.8712 0.4645 0.4829 0.4655 3.6808 0.9750 0.9883 0.9842 1.8523 0.7911 0.8053 1.6414 0.8207 1.6546 0.7927 0.8012 0.8099 1.6246 0.8163 1.6239 0.8162 1.6415 0.8159 0.7994 1.6088 0.8292 0.8151 1.5970 0.8287 0.8228 1.6033 0.8158 0.8251 1.6813 0.7671 0.8084 1.6031 0.8147 0.8297 1.6540 0.7907 0.7936 1.6186 0.8259 0.8096 1.6132 0.7985 0.8161 1.6793 0.7771 0.7871 0.7746 3.6808 0.9750 0.9883 0.9842 1.8523 0.7911 0.8053 1.6414 0.8207 1.6546 0.7927 0.8012 0.8099 1.6246 0.8163 1.6239 0.8162 1.6415 0.8159 0.7994 1.6088 0.8292 0.8151 1.5970 0.8287 0.8228 1.6033 0.8158 0.8251 1.6813 0.7671 0.8084 1.6031 0.8147 0.8297 1.6540 0.7907 0.7936 1.6186 0.8259 0.8096 1.6132 0.7985 0.8161 1.6793 0.7771 0.7871 0.7746 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8623 0.8853 0.8855 0.9389 0.1204 0.1121 0.6146 0.7594 0.7547 0.6270 0.6645 0.1255 0.1562 0.1880 0.7177 0.7441 0.1328 0.1291 0.6848 0.1414 0.6726 0.1536 0.1440 0.6722 0.6647 0.1403 0.1020 0.1411 0.6965 0.7252 0.1458 0.1319 0.6783 0.6829 0.1506 0.6851 0.6814 0.7625 0.6346 0.1686 0.7120 0.6845 0.1608 0.7202 0.7459 0.6645 0.6844 0.7608 0.6638 0.7565 0.7589 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 9 14 11 29 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 17 33 18 44 20 21 20 22 20 34 21 26 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024275348 -1467.752130049746 -7.06037 6.60567 -0.45470 -19.48205 19.85481 0.37276 -8.96501 9.52918 0.56417 0.81486 2.07120 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:.5737,1.7187,.9047;-.4286,2.7111,.7362;1.6015,1.9981,-.0249;1.1001,1.8694,2.2076;.045,.3941,.7584;1.1518,2.73,-2.2517;2.448,-1.7471,-.0579;.0787,-.9469,-1.5934;.7416,-.6553,-2.2672;-1.8788,2.1656,-1.8961;-1.5817,2.365,-.9999;.355,-1.824,-1.263;-2.1369,1.237,-1.8563;.648,2.5309,-3.0475;-.251,2.3489,-2.7102;3.3128,-1.4436,.2361;3.1534,-1.0791,1.1316;-2.7194,.0282,1.0797;-3.1461,.9088,1.089;-1.7604,.2098,1.0384;-2.4505,-3.6795,-.3436;-2.6219,-2.8339,-.7985;-1.4868,-3.7688,-.3891;1.8332,.0397,-3.3638;2.6101,.1602,-2.7778;1.4104,.9229,-3.3665;-2.6897,-1.0577,-1.4894;-1.7257,-1.0229,-1.6444;-2.7917,-.6615,-.6004;.4693,-3.3599,-.3018;1.2588,-3.9076,-.336;.4463,-2.9757,.6073;-2.5089,-2.5665,2.2264;-2.7304,-1.6496,1.994;-2.5441,-3.031,1.3651;2.8094,-.5289,2.811;2.3508,.3115,2.6849;2.0963,-1.1508,2.9994;.2056,-2.1205,2.0906;-.7449,-2.3126,2.2523;.2038,-1.2205,1.7173;3.8658,.5254,-1.5442;3.4131,1.2839,-1.1621;3.7031,-.1915,-.8902;-3.7708,2.5995,.9583;-3.7586,2.6883,-.0009;.0989,.0178,-.1497;-2.9761,3.0661,1.2389; 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 2098.9554364963 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 1.864e-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 0.045 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:.5737,1.7187,.9047;-.4286,2.7111,.7362;1.6015,1.9981,-.0249;1.1001,1.8694,2.2076;.045,.3941,.7584;1.1518,2.73,-2.2517;2.448,-1.7471,-.0579;.0787,-.9469,-1.5934;.7416,-.6553,-2.2672;-1.8788,2.1656,-1.8961;-1.5817,2.365,-.9999;.355,-1.824,-1.263;-2.1369,1.237,-1.8563;.648,2.5309,-3.0475;-.251,2.3489,-2.7102;3.3128,-1.4436,.2361;3.1534,-1.0791,1.1316;-2.7194,.0282,1.0797;-3.1461,.9088,1.089;-1.7604,.2098,1.0384;-2.4505,-3.6795,-.3436;-2.6219,-2.8339,-.7985;-1.4868,-3.7688,-.3891;1.8332,.0397,-3.3638;2.6101,.1602,-2.7778;1.4104,.9229,-3.3665;-2.6897,-1.0577,-1.4894;-1.7257,-1.0229,-1.6444;-2.7917,-.6615,-.6004;.4693,-3.3599,-.3018;1.2588,-3.9076,-.336;.4463,-2.9757,.6073;-2.5089,-2.5665,2.2264;-2.7304,-1.6496,1.994;-2.5441,-3.031,1.3651;2.8094,-.5289,2.811;2.3508,.3115,2.6849;2.0963,-1.1508,2.9994;.2056,-2.1205,2.0906;-.7449,-2.3126,2.2523;.2038,-1.2205,1.7173;3.8658,.5254,-1.5442;3.4131,1.2839,-1.1621;3.7031,-.1915,-.8902;-3.7708,2.5995,.9583;-3.7586,2.6883,-.0009;.0989,.0178,-.1497;-2.9761,3.0661,1.2389; 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 3400 GEPOL Volume 2066.6823 GEPOL Surface-area 1510.4401 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.89659756 2098.95543650 -3566.85203406 -6236.35682609 2669.50479203 -0.15116326 -2926.60697047 1458.71037291 2.00629750 90.999904705723 90.999904705723 181.999809411446 -94.270740324260 -8.206899495700 -102.477639819960 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 -681.4128 -681.3743 -681.3339 -530.4908 -530.3999 -530.3479 -530.2758 -530.0812 -530.0475 -529.9805 -529.9680 -529.9420 -529.9079 -529.8929 -529.8097 -529.7836 -529.7143 -529.6284 -191.6653 -35.2724 -34.0084 -33.9264 -30.5244 -30.4527 -30.3918 -30.3567 -30.1625 -30.0655 -30.0164 -29.9560 -29.8807 -29.7800 -29.6853 -29.5507 -29.4502 -29.3729 -29.1133 -17.0726 -16.2689 -16.1129 -16.0619 -16.0427 -15.9561 -15.9427 -15.8727 -15.8279 -15.7129 -15.6498 -15.5975 -15.5479 -15.5083 -15.4965 -15.4573 -14.8826 -14.7639 -13.4248 -12.9664 -12.9224 -12.8283 -12.7638 -12.7301 -12.5923 -12.5388 -12.5109 -12.4836 -12.3026 -12.2932 -12.1459 -11.9625 -11.9265 -11.8295 -11.6297 -11.5856 -11.4727 -11.2655 -10.6428 -10.2576 -10.1707 -10.1612 -10.1456 -9.9707 -9.9470 -9.9195 -9.9157 -9.8658 -9.8204 -9.8099 -9.7446 -9.6773 -9.6366 -9.5651 2.1774 3.0356 3.5420 3.9709 4.4585 4.8564 5.2062 5.5118 5.7847 6.0034 6.3545 6.5373 6.6911 6.8026 7.3335 7.4864 7.8149 8.1050 8.4196 8.4670 8.6018 8.8739 8.9127 9.1125 9.2420 9.3747 9.4499 9.5776 9.7679 9.9661 10.2150 10.2600 11.6277 13.2315 13.8219 14.6758 15.5089 22.0627 22.4515 22.4736 22.7764 23.0333 23.2756 23.4382 23.6568 23.7855 24.0398 24.1671 24.4433 24.6950 25.0104 25.1647 25.2746 25.4739 25.5803 25.7200 25.9311 26.0981 26.2005 26.3558 26.4298 26.6147 26.9977 27.0335 27.4222 27.5248 27.5822 27.7111 27.9431 28.0213 28.1319 28.3491 28.6653 28.8050 28.9907 29.1894 29.2867 29.4904 29.6412 29.9883 30.1270 30.2187 30.4401 30.5625 30.9431 31.0207 31.2862 31.3969 31.5285 31.7413 31.8891 32.1593 32.3851 32.5378 32.7832 32.8190 33.0351 33.1346 33.3374 33.5603 33.9159 34.1600 34.4621 34.6266 34.9520 35.2219 35.4995 35.7555 36.3828 36.6132 37.0151 37.1728 37.3759 37.7403 37.7613 38.2052 38.8471 38.9304 39.3904 40.0795 40.2300 40.4368 40.8150 41.3038 41.6559 42.0971 42.9776 43.9158 45.1338 46.2823 46.4685 46.9054 47.5644 47.8490 47.9281 48.0047 48.1496 48.2136 48.2260 48.3162 48.3285 48.3990 48.4389 48.4690 48.5021 48.5430 48.6135 48.6344 48.7515 48.7795 48.7996 48.8130 48.8472 48.8816 48.9464 48.9845 49.0385 49.0843 49.0993 49.1388 49.1835 49.2638 49.3544 49.3796 49.4171 49.5151 49.6022 49.6817 49.7971 49.9735 50.2607 50.2928 50.6367 50.8922 51.2113 51.5293 51.6137 51.8155 52.4477 52.7709 52.9907 53.3540 53.6001 53.9429 54.4179 54.5140 54.8172 55.1433 55.2526 55.5153 55.8819 56.0624 56.2833 56.6198 58.0834 64.0505 65.0980 65.6383 66.3997 66.5857 67.3507 67.8233 67.9249 68.2956 69.0382 69.1895 69.6999 69.9059 70.0860 70.7063 70.8600 71.3097 71.9491 72.1622 72.5686 72.9616 73.0802 73.8438 74.0674 74.2177 74.2977 74.6360 74.8275 75.0397 75.2557 75.5584 75.6999 76.0832 76.7058 85.6273 87.5981 89.0515 89.4409 271.3297 687.1223 688.2655 688.8965 689.4383 691.8563 692.5651 693.0521 693.7574 694.2862 694.8629 695.6010 696.1242 696.1728 696.7793 698.1325 890.5063 891.0671 898.8791 -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 0.686418 -0.425366 -0.417839 -0.416722 -0.797415 0.453839 0.445792 -0.942750 0.461730 -0.892401 0.466874 0.467871 0.447304 -0.914265 0.455962 -0.915379 0.458328 -0.937573 0.458695 0.469797 -0.927488 0.443174 0.447816 -0.948279 0.446600 0.449289 -0.945270 0.455526 0.448650 -0.898723 0.468537 0.466325 -0.938359 0.451418 0.444835 -0.895521 0.468597 0.456960 -0.940482 0.451767 0.458467 -0.925838 0.448451 0.458483 -0.871084 0.464537 0.483142 0.465572 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 4.3136 9.4254 9.4178 9.4167 8.7974 0.5462 0.5542 8.9428 0.5383 8.8924 0.5331 0.5321 0.5527 8.9143 0.5440 8.9154 0.5417 8.9376 0.5413 0.5302 8.9275 0.5568 0.5522 8.9483 0.5534 0.5507 8.9453 0.5445 0.5514 8.8987 0.5315 0.5337 8.9384 0.5486 0.5552 8.8955 0.5314 0.5430 8.9405 0.5482 0.5415 8.9258 0.5515 0.5415 8.8711 0.5355 0.5169 0.5344 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 0.6864 -0.4254 -0.4178 -0.4167 -0.7974 0.4538 0.4458 -0.9428 0.4617 -0.8924 0.4669 0.4679 0.4473 -0.9143 0.4560 -0.9154 0.4583 -0.9376 0.4587 0.4698 -0.9275 0.4432 0.4478 -0.9483 0.4466 0.4493 -0.9453 0.4555 0.4486 -0.8987 0.4685 0.4663 -0.9384 0.4514 0.4448 -0.8955 0.4686 0.4570 -0.9405 0.4518 0.4585 -0.9258 0.4485 0.4585 -0.8711 0.4645 0.4831 0.4656 3.6822 0.9748 0.9885 0.9849 1.8528 0.7909 0.8051 1.6418 0.8205 1.6547 0.7927 0.8009 0.8099 1.6249 0.8163 1.6242 0.8161 1.6413 0.8158 0.7995 1.6081 0.8294 0.8155 1.5969 0.8287 0.8229 1.6031 0.8158 0.8251 1.6820 0.7668 0.8081 1.6031 0.8147 0.8298 1.6539 0.7907 0.7931 1.6185 0.8259 0.8098 1.6128 0.7988 0.8163 1.6794 0.7771 0.7869 0.7745 3.6822 0.9748 0.9885 0.9849 1.8528 0.7909 0.8051 1.6418 0.8205 1.6547 0.7927 0.8009 0.8099 1.6249 0.8163 1.6242 0.8161 1.6413 0.8158 0.7995 1.6081 0.8294 0.8155 1.5969 0.8287 0.8229 1.6031 0.8158 0.8251 1.6820 0.7668 0.8081 1.6031 0.8147 0.8298 1.6539 0.7907 0.7931 1.6185 0.8259 0.8098 1.6128 0.7988 0.8163 1.6794 0.7771 0.7869 0.7745 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8626 0.8843 0.8856 0.9407 0.1206 0.1112 0.6142 0.7594 0.7547 0.6266 0.6654 0.1255 0.1564 0.1882 0.7179 0.7442 0.1329 0.1280 0.6847 0.1416 0.6726 0.1538 0.1439 0.6722 0.6647 0.1402 0.1021 0.1411 0.6969 0.7233 0.1461 0.1318 0.6780 0.6828 0.1509 0.6852 0.6815 0.7623 0.6340 0.1689 0.7118 0.6842 0.1611 0.7195 0.7467 0.6643 0.6855 0.7599 0.6637 0.7565 0.7590 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 9 14 11 29 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 17 33 18 44 20 21 20 22 20 34 21 26 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024277737 -1467.752164275980 -7.13495 6.67904 -0.45591 -19.47683 19.84734 0.37051 -8.86884 9.45884 0.59001 0.83261 2.11633 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:.5752,1.7079,.9033;-.4182,2.7082,.7185;1.6193,1.9818,-.0072;1.0788,1.8549,2.2126;.0394,.3894,.7475;1.1414,2.7351,-2.2536;2.4503,-1.7487,-.0519;.0786,-.9456,-1.6017;.7414,-.6538,-2.2756;-1.8841,2.1659,-1.9009;-1.5842,2.3678,-1.0063;.3524,-1.8223,-1.2697;-2.1423,1.2378,-1.8581;.6394,2.5305,-3.0492;-.2601,2.3486,-2.713;3.3169,-1.4488,.2391;3.1614,-1.0814,1.1335;-2.7144,.0283,1.0855;-3.1402,.9093,1.0948;-1.7548,.2074,1.0374;-2.4334,-3.6766,-.3432;-2.6062,-2.8304,-.7973;-1.4688,-3.7631,-.3871;1.8319,.0477,-3.3656;2.6071,.1666,-2.7768;1.4069,.9302,-3.3652;-2.687,-1.0611,-1.4832;-1.7236,-1.0227,-1.6421;-2.7874,-.6635,-.5944;.4535,-3.3575,-.2984;1.2475,-3.9009,-.3338;.4341,-2.9716,.6111;-2.5155,-2.5639,2.223;-2.7337,-1.6466,1.9879;-2.5447,-3.0292,1.3617;2.8159,-.5228,2.8149;2.3604,.3189,2.6927;2.1,-1.1416,2.999;.2002,-2.1196,2.089;-.7502,-2.3103,2.2527;.1986,-1.2205,1.7137;3.8619,.5189,-1.5402;3.4124,1.2787,-1.1568;3.6996,-.1982,-.8858;-3.7644,2.598,.9621;-3.7572,2.6824,.0026;.0974,.0128,-.1602;-2.9697,3.0685,1.2357; 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 2100.3449325332 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 1.854e-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 0.032 sec Total time needed 0.059 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:.5752,1.7079,.9033;-.4182,2.7082,.7185;1.6193,1.9818,-.0072;1.0788,1.8549,2.2126;.0394,.3894,.7475;1.1414,2.7351,-2.2536;2.4503,-1.7487,-.0519;.0786,-.9456,-1.6017;.7414,-.6538,-2.2756;-1.8841,2.1659,-1.9009;-1.5842,2.3678,-1.0063;.3524,-1.8223,-1.2697;-2.1423,1.2378,-1.8581;.6394,2.5305,-3.0492;-.2601,2.3486,-2.713;3.3169,-1.4488,.2391;3.1614,-1.0814,1.1335;-2.7144,.0283,1.0855;-3.1402,.9093,1.0948;-1.7548,.2074,1.0374;-2.4334,-3.6766,-.3432;-2.6062,-2.8304,-.7973;-1.4688,-3.7631,-.3871;1.8319,.0477,-3.3656;2.6071,.1666,-2.7768;1.4069,.9302,-3.3652;-2.687,-1.0611,-1.4832;-1.7236,-1.0227,-1.6421;-2.7874,-.6635,-.5944;.4535,-3.3575,-.2984;1.2475,-3.9009,-.3338;.4341,-2.9716,.6111;-2.5155,-2.5639,2.223;-2.7337,-1.6466,1.9879;-2.5447,-3.0292,1.3617;2.8159,-.5228,2.8149;2.3604,.3189,2.6927;2.1,-1.1416,2.999;.2002,-2.1196,2.089;-.7502,-2.3103,2.2527;.1986,-1.2205,1.7137;3.8619,.5189,-1.5402;3.4124,1.2787,-1.1568;3.6996,-.1982,-.8858;-3.7644,2.598,.9621;-3.7572,2.6824,.0026;.0974,.0128,-.1602;-2.9697,3.0685,1.2357; 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 3397 GEPOL Volume 2065.0946 GEPOL Surface-area 1509.7984 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89695669 2100.34493253 -3568.24188923 -6239.12947037 2670.88758114 -0.15152567 -2926.62390549 1458.72694880 2.00628631 90.999909742099 90.999909742099 181.999819484199 -94.273207353160 -8.207694114752 -102.480901467912 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 -681.4025 -681.3692 -681.3156 -530.4910 -530.4001 -530.3444 -530.2846 -530.0895 -530.0508 -529.9721 -529.9696 -529.9466 -529.8872 -529.8812 -529.7993 -529.7864 -529.7113 -529.6179 -191.6383 -35.2748 -34.0123 -33.9106 -30.5283 -30.4582 -30.3980 -30.3641 -30.1651 -30.0596 -30.0237 -29.9569 -29.8722 -29.7765 -29.6847 -29.5488 -29.4415 -29.3681 -29.1108 -17.0769 -16.2655 -16.1154 -16.0618 -16.0486 -15.9607 -15.9505 -15.8814 -15.8325 -15.7196 -15.6515 -15.5933 -15.5425 -15.5065 -15.4914 -15.4577 -14.8782 -14.7664 -13.4281 -12.9694 -12.9193 -12.8309 -12.7758 -12.7291 -12.5923 -12.5403 -12.5131 -12.4822 -12.3017 -12.2933 -12.1425 -11.9539 -11.9169 -11.8247 -11.6269 -11.5737 -11.4702 -11.2545 -10.6397 -10.2568 -10.1722 -10.1637 -10.1467 -9.9727 -9.9474 -9.9212 -9.9171 -9.8647 -9.8083 -9.8044 -9.7423 -9.6675 -9.6337 -9.5621 2.1811 3.0334 3.5492 3.9715 4.4609 4.8703 5.2077 5.5274 5.7917 6.0160 6.3660 6.5402 6.7036 6.8101 7.3559 7.5037 7.8326 8.1359 8.4373 8.4946 8.6087 8.8823 8.9344 9.1308 9.2590 9.4037 9.4730 9.5885 9.7684 9.9819 10.2107 10.2733 11.6522 13.2697 13.8701 14.7113 15.5205 22.0473 22.4489 22.4584 22.7736 23.0179 23.2665 23.4305 23.6492 23.7774 24.0389 24.1685 24.4393 24.6838 25.0051 25.1648 25.2783 25.4599 25.5792 25.7198 25.9274 26.0912 26.2108 26.3615 26.4212 26.6047 26.9970 27.0389 27.4174 27.5360 27.5796 27.6975 27.9431 28.0234 28.1195 28.3497 28.6800 28.8087 29.0035 29.1937 29.2956 29.4870 29.6624 30.0066 30.1375 30.2425 30.4636 30.5790 30.9802 31.0376 31.2792 31.4081 31.5746 31.7539 31.8929 32.1734 32.3950 32.5596 32.7689 32.8306 33.0498 33.1511 33.3482 33.5759 33.9513 34.1614 34.5344 34.6219 34.9875 35.2380 35.5405 35.7886 36.4072 36.6429 37.0377 37.1803 37.3774 37.7447 37.8111 38.2173 38.8463 38.9337 39.4138 40.0973 40.2199 40.4215 40.8003 41.2351 41.6500 42.0977 42.9423 43.8992 45.1696 46.3457 46.5187 46.9018 47.5660 47.8493 47.9179 48.0025 48.1519 48.2100 48.2303 48.3121 48.3284 48.4073 48.4363 48.4692 48.5033 48.5443 48.6149 48.6338 48.7436 48.7847 48.7961 48.8175 48.8513 48.8774 48.9496 48.9865 49.0396 49.0901 49.1004 49.1478 49.1832 49.2794 49.3715 49.3901 49.4350 49.5231 49.6052 49.6791 49.8050 49.9475 50.2574 50.2891 50.6325 50.8780 51.2059 51.5360 51.6127 51.8136 52.4471 52.7414 53.0038 53.3694 53.5969 53.9313 54.4295 54.5359 54.8370 55.1364 55.2655 55.5284 55.8702 56.0833 56.2901 56.6966 58.1000 64.1554 65.1074 65.7190 66.3731 66.5899 67.3811 67.8777 68.0384 68.2886 69.0876 69.2473 69.7595 69.9347 70.1211 70.7015 70.8907 71.3743 71.9177 72.2136 72.5759 72.9729 73.1035 73.9398 74.0963 74.2733 74.2839 74.6971 74.8424 75.0720 75.2887 75.5782 75.7564 76.1143 76.8414 85.7000 87.6208 89.1130 89.4817 271.3958 687.1336 688.2490 688.9103 689.4225 691.8883 692.6630 693.0628 693.7758 694.3392 694.8925 695.6194 696.1655 696.2323 696.8108 698.1756 890.5710 891.1111 898.9328 -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 0.683068 -0.426710 -0.417058 -0.414940 -0.796581 0.454180 0.446424 -0.942655 0.462133 -0.892316 0.466739 0.467918 0.447559 -0.913928 0.456328 -0.914555 0.458394 -0.938525 0.458761 0.470519 -0.930167 0.442753 0.448490 -0.948872 0.446580 0.449555 -0.945227 0.455811 0.448588 -0.898829 0.468728 0.466718 -0.939457 0.451503 0.444623 -0.895080 0.468737 0.456793 -0.940193 0.451638 0.459005 -0.926473 0.448590 0.458487 -0.870919 0.464569 0.483662 0.465631 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 4.3169 9.4267 9.4171 9.4149 8.7966 0.5458 0.5536 8.9427 0.5379 8.8923 0.5333 0.5321 0.5524 8.9139 0.5437 8.9146 0.5416 8.9385 0.5412 0.5295 8.9302 0.5572 0.5515 8.9489 0.5534 0.5504 8.9452 0.5442 0.5514 8.8988 0.5313 0.5333 8.9395 0.5485 0.5554 8.8951 0.5313 0.5432 8.9402 0.5484 0.5410 8.9265 0.5514 0.5415 8.8709 0.5354 0.5163 0.5344 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 0.6831 -0.4267 -0.4171 -0.4149 -0.7966 0.4542 0.4464 -0.9427 0.4621 -0.8923 0.4667 0.4679 0.4476 -0.9139 0.4563 -0.9146 0.4584 -0.9385 0.4588 0.4705 -0.9302 0.4428 0.4485 -0.9489 0.4466 0.4496 -0.9452 0.4558 0.4486 -0.8988 0.4687 0.4667 -0.9395 0.4515 0.4446 -0.8951 0.4687 0.4568 -0.9402 0.4516 0.4590 -0.9265 0.4486 0.4585 -0.8709 0.4646 0.4837 0.4656 3.6867 0.9727 0.9890 0.9869 1.8537 0.7899 0.8041 1.6421 0.8202 1.6551 0.7930 0.8007 0.8095 1.6256 0.8161 1.6255 0.8159 1.6406 0.8158 0.7990 1.6056 0.8300 0.8161 1.5964 0.8288 0.8227 1.6034 0.8155 0.8252 1.6833 0.7666 0.8077 1.6018 0.8150 0.8302 1.6542 0.7903 0.7930 1.6189 0.8261 0.8091 1.6122 0.7989 0.8163 1.6798 0.7770 0.7864 0.7744 3.6867 0.9727 0.9890 0.9869 1.8537 0.7899 0.8041 1.6421 0.8202 1.6551 0.7930 0.8007 0.8095 1.6256 0.8161 1.6255 0.8159 1.6406 0.8158 0.7990 1.6056 0.8300 0.8161 1.5964 0.8288 0.8227 1.6034 0.8155 0.8252 1.6833 0.7666 0.8077 1.6018 0.8150 0.8302 1.6542 0.7903 0.7930 1.6189 0.8261 0.8091 1.6122 0.7989 0.8163 1.6798 0.7770 0.7864 0.7744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8604 0.8861 0.8886 0.9417 0.1221 0.1111 0.6128 0.7603 0.7549 0.6255 0.6659 0.1258 0.1573 0.1890 0.7178 0.7443 0.1336 0.1272 0.6837 0.1424 0.6734 0.1545 0.1429 0.6719 0.6625 0.1403 0.1033 0.1414 0.6962 0.7193 0.1471 0.1330 0.6776 0.6818 0.1513 0.6845 0.6814 0.7621 0.6319 0.1705 0.7108 0.6836 0.1612 0.7201 0.7475 0.6643 0.6851 0.7592 0.6630 0.7565 0.7591 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 9 14 11 29 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 17 33 18 44 20 21 20 22 20 34 21 26 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024309023 -1467.752182691462 -7.13881 6.72110 -0.41771 -19.35197 19.76976 0.41779 -8.87681 9.45810 0.58129 0.82881 2.10668 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:.5784,1.7075,.9041;-.4123,2.7105,.7164;1.6258,1.9809,-.0035;1.0787,1.8534,2.2157;.0397,.39,.7459;1.1353,2.7414,-2.2553;2.4491,-1.7531,-.0484;.0785,-.9454,-1.6032;.7413,-.6521,-2.2768;-1.8877,2.1663,-1.9027;-1.585,2.3687,-1.009;.353,-1.822,-1.2712;-2.1444,1.2377,-1.8587;.635,2.5321,-3.0507;-.2648,2.3496,-2.7153;3.316,-1.4527,.2416;3.1603,-1.0811,1.1343;-2.7119,.0272,1.0858;-3.1381,.9081,1.0957;-1.7522,.2071,1.0365;-2.4281,-3.6793,-.3451;-2.6031,-2.8328,-.798;-1.4622,-3.761,-.3851;1.8303,.0513,-3.3654;2.6053,.1682,-2.776;1.4059,.9342,-3.3644;-2.6863,-1.064,-1.4822;-1.7233,-1.0218,-1.643;-2.787,-.6646,-.5945;.4488,-3.3586,-.2962;1.2418,-3.9035,-.332;.4327,-2.9673,.6112;-2.5187,-2.5646,2.2195;-2.7356,-1.6472,1.983;-2.5437,-3.0304,1.3582;2.8187,-.5185,2.8155;2.3626,.3229,2.6896;2.1032,-1.1372,3.0048;.1977,-2.1191,2.0894;-.7533,-2.3088,2.2517;.1978,-1.2195,1.7149;3.8602,.5146,-1.5389;3.4109,1.2732,-1.1527;3.6992,-.2042,-.886;-3.7615,2.5971,.9639;-3.7568,2.6814,.0042;.0965,.0137,-.1625;-2.9654,3.0668,1.2355; 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 2100.2007316070 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 1.857e-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 0.050 sec Total time needed 0.078 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:.5784,1.7075,.9041;-.4123,2.7105,.7164;1.6258,1.9809,-.0035;1.0787,1.8534,2.2157;.0397,.39,.7459;1.1353,2.7414,-2.2553;2.4491,-1.7531,-.0484;.0785,-.9454,-1.6032;.7413,-.6521,-2.2768;-1.8877,2.1663,-1.9027;-1.585,2.3687,-1.009;.353,-1.822,-1.2712;-2.1444,1.2377,-1.8587;.635,2.5321,-3.0507;-.2648,2.3496,-2.7153;3.316,-1.4527,.2416;3.1603,-1.0811,1.1343;-2.7119,.0272,1.0858;-3.1381,.9081,1.0957;-1.7522,.2071,1.0365;-2.4281,-3.6793,-.3451;-2.6031,-2.8328,-.798;-1.4622,-3.761,-.3851;1.8303,.0513,-3.3654;2.6053,.1682,-2.776;1.4059,.9342,-3.3644;-2.6863,-1.064,-1.4822;-1.7233,-1.0218,-1.643;-2.787,-.6646,-.5945;.4488,-3.3586,-.2962;1.2418,-3.9035,-.332;.4327,-2.9673,.6112;-2.5187,-2.5646,2.2195;-2.7356,-1.6472,1.983;-2.5437,-3.0304,1.3582;2.8187,-.5185,2.8155;2.3626,.3229,2.6896;2.1032,-1.1372,3.0048;.1977,-2.1191,2.0894;-.7533,-2.3088,2.2517;.1978,-1.2195,1.7149;3.8602,.5146,-1.5389;3.4109,1.2732,-1.1527;3.6992,-.2042,-.886;-3.7615,2.5971,.9639;-3.7568,2.6814,.0042;.0965,.0137,-.1625;-2.9654,3.0668,1.2355; 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 3397 GEPOL Volume 2065.1501 GEPOL Surface-area 1510.1674 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89697230 2100.20073161 -3568.09770390 -6238.82806463 2670.73036073 -0.15174645 -2926.61108206 1458.71410976 2.00629518 90.999918623398 90.999918623398 181.999837246797 -94.271827354495 -8.207646039563 -102.479473394058 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 -681.4008 -681.3751 -681.3083 -530.4923 -530.4041 -530.3473 -530.2814 -530.0928 -530.0527 -529.9735 -529.9704 -529.9471 -529.8873 -529.8705 -529.7932 -529.7860 -529.7084 -529.6272 -191.6479 -35.2697 -34.0112 -33.9045 -30.5271 -30.4549 -30.3984 -30.3619 -30.1636 -30.0573 -30.0219 -29.9558 -29.8667 -29.7746 -29.6834 -29.5473 -29.4373 -29.3656 -29.1090 -17.0762 -16.2679 -16.1121 -16.0602 -16.0473 -15.9575 -15.9491 -15.8818 -15.8318 -15.7210 -15.6517 -15.5919 -15.5409 -15.5038 -15.4893 -15.4578 -14.8729 -14.7638 -13.4270 -12.9692 -12.9185 -12.8305 -12.7780 -12.7277 -12.5912 -12.5384 -12.5138 -12.4812 -12.2994 -12.2922 -12.1402 -11.9515 -11.9127 -11.8231 -11.6269 -11.5709 -11.4690 -11.2532 -10.6409 -10.2568 -10.1721 -10.1630 -10.1467 -9.9731 -9.9469 -9.9214 -9.9158 -9.8661 -9.8077 -9.7986 -9.7410 -9.6648 -9.6326 -9.5639 2.1790 3.0298 3.5524 3.9677 4.4597 4.8734 5.2034 5.5271 5.7907 6.0170 6.3646 6.5361 6.7030 6.8106 7.3563 7.5008 7.8321 8.1425 8.4344 8.5004 8.6106 8.8839 8.9395 9.1318 9.2601 9.4140 9.4721 9.5907 9.7625 9.9846 10.2052 10.2744 11.6501 13.2585 13.8663 14.7030 15.5033 22.0422 22.4464 22.4533 22.7727 23.0150 23.2668 23.4307 23.6475 23.7748 24.0414 24.1655 24.4358 24.6789 24.9987 25.1627 25.2822 25.4524 25.5800 25.7169 25.9177 26.0848 26.2105 26.3594 26.4170 26.5966 26.9930 27.0351 27.4194 27.5313 27.5798 27.6960 27.9446 28.0227 28.1087 28.3479 28.6814 28.8092 29.0019 29.1966 29.3015 29.4872 29.6754 30.0083 30.1381 30.2521 30.4704 30.5775 30.9834 31.0425 31.2692 31.4167 31.5868 31.7596 31.8948 32.1736 32.3978 32.5573 32.7629 32.8311 33.0467 33.1518 33.3473 33.5693 33.9542 34.1585 34.5523 34.6160 34.9946 35.2394 35.5367 35.7955 36.4105 36.6424 37.0400 37.1708 37.3765 37.7407 37.8098 38.2172 38.8335 38.9284 39.4163 40.0970 40.2082 40.4101 40.7894 41.2186 41.6641 42.0911 42.9515 43.8925 45.1524 46.3334 46.5191 46.9013 47.5670 47.8482 47.9252 48.0024 48.1528 48.2100 48.2330 48.3116 48.3313 48.4080 48.4387 48.4702 48.5047 48.5457 48.6153 48.6358 48.7443 48.7859 48.7977 48.8189 48.8528 48.8768 48.9515 48.9873 49.0401 49.0893 49.0995 49.1488 49.1849 49.2819 49.3701 49.3877 49.4380 49.5256 49.6052 49.6775 49.8006 49.9468 50.2517 50.2712 50.6265 50.8612 51.2012 51.5148 51.6123 51.8118 52.4425 52.7296 52.9954 53.3652 53.5920 53.9324 54.4281 54.5331 54.8428 55.1412 55.2662 55.5277 55.8715 56.0957 56.2848 56.7020 58.0978 64.1342 65.1027 65.7024 66.3650 66.5683 67.3496 67.8777 68.0806 68.2830 69.0906 69.2572 69.7755 69.9254 70.1180 70.6774 70.8939 71.3827 71.8837 72.1941 72.5692 72.9609 73.0954 73.9708 74.0974 74.2621 74.2933 74.7185 74.8431 75.0743 75.2770 75.5730 75.7642 76.1141 76.8374 85.6807 87.5878 89.0988 89.4580 271.3557 687.1349 688.2467 688.9104 689.4093 691.8887 692.6984 693.0708 693.7683 694.3543 694.8996 695.6162 696.1706 696.2538 696.8180 698.1689 890.5669 891.0958 898.9129 -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 0.684352 -0.426919 -0.417261 -0.415493 -0.796956 0.454285 0.446541 -0.942535 0.462232 -0.892056 0.466654 0.467832 0.447701 -0.913786 0.456390 -0.914597 0.458391 -0.938591 0.458758 0.470552 -0.930942 0.442598 0.448627 -0.948986 0.446632 0.449635 -0.945294 0.455871 0.448592 -0.898703 0.468773 0.466863 -0.939670 0.451518 0.444420 -0.895135 0.468934 0.456856 -0.940116 0.451472 0.459085 -0.926546 0.448567 0.458442 -0.870929 0.464574 0.483734 0.465634 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 4.3156 9.4269 9.4173 9.4155 8.7970 0.5457 0.5535 8.9425 0.5378 8.8921 0.5333 0.5322 0.5523 8.9138 0.5436 8.9146 0.5416 8.9386 0.5412 0.5294 8.9309 0.5574 0.5514 8.9490 0.5534 0.5504 8.9453 0.5441 0.5514 8.8987 0.5312 0.5331 8.9397 0.5485 0.5556 8.8951 0.5311 0.5431 8.9401 0.5485 0.5409 8.9265 0.5514 0.5416 8.8709 0.5354 0.5163 0.5344 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 0.6844 -0.4269 -0.4173 -0.4155 -0.7970 0.4543 0.4465 -0.9425 0.4622 -0.8921 0.4667 0.4678 0.4477 -0.9138 0.4564 -0.9146 0.4584 -0.9386 0.4588 0.4706 -0.9309 0.4426 0.4486 -0.9490 0.4466 0.4496 -0.9453 0.4559 0.4486 -0.8987 0.4688 0.4669 -0.9397 0.4515 0.4444 -0.8951 0.4689 0.4569 -0.9401 0.4515 0.4591 -0.9265 0.4486 0.4584 -0.8709 0.4646 0.4837 0.4656 3.6850 0.9724 0.9888 0.9865 1.8534 0.7896 0.8039 1.6423 0.8202 1.6555 0.7930 0.8007 0.8092 1.6258 0.8160 1.6255 0.8159 1.6407 0.8158 0.7990 1.6049 0.8301 0.8164 1.5963 0.8288 0.8227 1.6033 0.8155 0.8252 1.6838 0.7666 0.8076 1.6016 0.8151 0.8305 1.6541 0.7902 0.7927 1.6188 0.8263 0.8089 1.6122 0.7991 0.8164 1.6798 0.7770 0.7864 0.7744 3.6850 0.9724 0.9888 0.9865 1.8534 0.7896 0.8039 1.6423 0.8202 1.6555 0.7930 0.8007 0.8092 1.6258 0.8160 1.6255 0.8159 1.6407 0.8158 0.7990 1.6049 0.8301 0.8164 1.5963 0.8288 0.8227 1.6033 0.8155 0.8252 1.6838 0.7666 0.8076 1.6016 0.8151 0.8305 1.6541 0.7902 0.7927 1.6188 0.8263 0.8089 1.6122 0.7991 0.8164 1.6798 0.7770 0.7864 0.7744 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8606 0.8859 0.8874 0.9413 0.1224 0.1109 0.6126 0.7605 0.7549 0.6251 0.6664 0.1258 0.1574 0.1893 0.7181 0.7444 0.1338 0.1267 0.6835 0.1426 0.6734 0.1544 0.1429 0.6719 0.6622 0.1402 0.1037 0.1414 0.6963 0.7178 0.1475 0.1331 0.6774 0.6815 0.1514 0.6845 0.6815 0.7620 0.6313 0.1710 0.7104 0.6835 0.1614 0.7195 0.7480 0.6643 0.6853 0.7589 0.6632 0.7565 0.7590 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 9 14 11 29 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 17 33 18 44 20 21 20 22 20 34 21 26 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024309368 -1467.752193868654 -7.16955 6.75959 -0.40995 -19.33757 19.77718 0.43960 -8.89057 9.46595 0.57538 0.83209 2.11501 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:.5784,1.7075,.9041;-.4123,2.7105,.7164;1.6258,1.9809,-.0035;1.0787,1.8534,2.2157;.0397,.39,.7459;1.1353,2.7414,-2.2553;2.4491,-1.7531,-.0484;.0785,-.9454,-1.6032;.7413,-.6521,-2.2768;-1.8877,2.1663,-1.9027;-1.585,2.3687,-1.009;.353,-1.822,-1.2712;-2.1444,1.2377,-1.8587;.635,2.5321,-3.0507;-.2648,2.3496,-2.7153;3.316,-1.4527,.2416;3.1603,-1.0811,1.1343;-2.7119,.0272,1.0858;-3.1381,.9081,1.0957;-1.7522,.2071,1.0365;-2.4281,-3.6793,-.3451;-2.6031,-2.8328,-.798;-1.4622,-3.761,-.3851;1.8303,.0513,-3.3654;2.6053,.1682,-2.776;1.4059,.9342,-3.3644;-2.6863,-1.064,-1.4822;-1.7233,-1.0218,-1.643;-2.787,-.6646,-.5945;.4488,-3.3586,-.2962;1.2418,-3.9035,-.332;.4327,-2.9673,.6112;-2.5187,-2.5646,2.2195;-2.7356,-1.6472,1.983;-2.5437,-3.0304,1.3582;2.8187,-.5185,2.8155;2.3626,.3229,2.6896;2.1032,-1.1372,3.0048;.1977,-2.1191,2.0894;-.7533,-2.3088,2.2517;.1978,-1.2195,1.7149;3.8602,.5146,-1.5389;3.4109,1.2732,-1.1527;3.6992,-.2042,-.886;-3.7615,2.5971,.9639;-3.7568,2.6814,.0042;.0965,.0137,-.1625;-2.9654,3.0668,1.2355; 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 2100.2007316070 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 1.857e-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 0.049 sec Total time needed 0.076 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:.5784,1.7075,.9041;-.4123,2.7105,.7164;1.6258,1.9809,-.0035;1.0787,1.8534,2.2157;.0397,.39,.7459;1.1353,2.7414,-2.2553;2.4491,-1.7531,-.0484;.0785,-.9454,-1.6032;.7413,-.6521,-2.2768;-1.8877,2.1663,-1.9027;-1.585,2.3687,-1.009;.353,-1.822,-1.2712;-2.1444,1.2377,-1.8587;.635,2.5321,-3.0507;-.2648,2.3496,-2.7153;3.316,-1.4527,.2416;3.1603,-1.0811,1.1343;-2.7119,.0272,1.0858;-3.1381,.9081,1.0957;-1.7522,.2071,1.0365;-2.4281,-3.6793,-.3451;-2.6031,-2.8328,-.798;-1.4622,-3.761,-.3851;1.8303,.0513,-3.3654;2.6053,.1682,-2.776;1.4059,.9342,-3.3644;-2.6863,-1.064,-1.4822;-1.7233,-1.0218,-1.643;-2.787,-.6646,-.5945;.4488,-3.3586,-.2962;1.2418,-3.9035,-.332;.4327,-2.9673,.6112;-2.5187,-2.5646,2.2195;-2.7356,-1.6472,1.983;-2.5437,-3.0304,1.3582;2.8187,-.5185,2.8155;2.3626,.3229,2.6896;2.1032,-1.1372,3.0048;.1977,-2.1191,2.0894;-.7533,-2.3088,2.2517;.1978,-1.2195,1.7149;3.8602,.5146,-1.5389;3.4109,1.2732,-1.1527;3.6992,-.2042,-.886;-3.7615,2.5971,.9639;-3.7568,2.6814,.0042;.0965,.0137,-.1625;-2.9654,3.0668,1.2355; 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 3397 GEPOL Volume 2065.1501 GEPOL Surface-area 1510.1674 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.89700883 2100.20073161 -3568.09774044 -6238.83020344 2670.73246300 -0.15174700 -2926.61353836 1458.71652953 2.00629353 90.999918623847 90.999918623847 181.999837247694 -94.271893758701 -8.207648828175 -102.479542586876 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 -681.4028 -681.3749 -681.3123 -530.4931 -530.4054 -530.3514 -530.2829 -530.0923 -530.0525 -529.9738 -529.9716 -529.9486 -529.8869 -529.8743 -529.7953 -529.7849 -529.7094 -529.6266 -191.6495 -35.2706 -34.0117 -33.9058 -30.5275 -30.4558 -30.3991 -30.3629 -30.1640 -30.0578 -30.0223 -29.9561 -29.8675 -29.7749 -29.6837 -29.5475 -29.4377 -29.3660 -29.1093 -17.0768 -16.2684 -16.1130 -16.0607 -16.0480 -15.9580 -15.9494 -15.8822 -15.8319 -15.7213 -15.6522 -15.5921 -15.5412 -15.5043 -15.4897 -15.4581 -14.8737 -14.7643 -13.4273 -12.9695 -12.9191 -12.8310 -12.7784 -12.7280 -12.5917 -12.5388 -12.5141 -12.4816 -12.2999 -12.2928 -12.1405 -11.9518 -11.9131 -11.8233 -11.6275 -11.5716 -11.4691 -11.2541 -10.6412 -10.2573 -10.1730 -10.1640 -10.1473 -9.9732 -9.9471 -9.9215 -9.9163 -9.8662 -9.8077 -9.7992 -9.7409 -9.6651 -9.6328 -9.5640 2.1788 3.0295 3.5522 3.9672 4.4595 4.8732 5.2032 5.5269 5.7903 6.0167 6.3644 6.5359 6.7027 6.8105 7.3559 7.5004 7.8318 8.1421 8.4342 8.5001 8.6103 8.8836 8.9393 9.1316 9.2597 9.4138 9.4718 9.5904 9.7623 9.9845 10.2046 10.2741 11.6497 13.2576 13.8656 14.7024 15.5024 22.0420 22.4462 22.4532 22.7725 23.0149 23.2666 23.4304 23.6472 23.7744 24.0412 24.1652 24.4356 24.6786 24.9985 25.1624 25.2819 25.4522 25.5796 25.7166 25.9173 26.0844 26.2099 26.3592 26.4166 26.5961 26.9925 27.0347 27.4193 27.5311 27.5796 27.6957 27.9443 28.0226 28.1084 28.3476 28.6811 28.8089 29.0012 29.1964 29.3011 29.4869 29.6751 30.0080 30.1379 30.2518 30.4702 30.5772 30.9830 31.0421 31.2688 31.4163 31.5865 31.7592 31.8945 32.1734 32.3973 32.5571 32.7625 32.8307 33.0464 33.1515 33.3468 33.5689 33.9539 34.1581 34.5518 34.6159 34.9942 35.2391 35.5363 35.7951 36.4102 36.6421 37.0397 37.1705 37.3760 37.7403 37.8096 38.2168 38.8332 38.9281 39.4160 40.0968 40.2078 40.4098 40.7891 41.2182 41.6638 42.0909 42.9511 43.8921 45.1518 46.3330 46.5185 46.9009 47.5667 47.8478 47.9241 48.0020 48.1526 48.2097 48.2326 48.3114 48.3308 48.4079 48.4384 48.4699 48.5041 48.5455 48.6148 48.6354 48.7441 48.7856 48.7974 48.8185 48.8525 48.8766 48.9512 48.9871 49.0400 49.0893 49.0995 49.1486 49.1845 49.2813 49.3696 49.3873 49.4376 49.5252 49.6049 49.6774 49.8002 49.9464 50.2517 50.2708 50.6262 50.8608 51.2009 51.5146 51.6121 51.8115 52.4421 52.7294 52.9948 53.3649 53.5917 53.9320 54.4278 54.5329 54.8425 55.1410 55.2659 55.5275 55.8711 56.0954 56.2847 56.7016 58.0973 64.1336 65.1024 65.7018 66.3640 66.5676 67.3488 67.8774 68.0801 68.2828 69.0904 69.2568 69.7751 69.9249 70.1180 70.6770 70.8936 71.3825 71.8834 72.1935 72.5689 72.9602 73.0943 73.9703 74.0972 74.2621 74.2929 74.7181 74.8430 75.0742 75.2767 75.5729 75.7641 76.1138 76.8371 85.6801 87.5869 89.0979 89.4571 271.3543 687.1338 688.2460 688.9094 689.4082 691.8873 692.6972 693.0697 693.7679 694.3524 694.8990 695.6162 696.1700 696.2524 696.8176 698.1688 890.5651 891.0944 898.9111 -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 0.684351 -0.426949 -0.417269 -0.415479 -0.796927 0.454283 0.446540 -0.942536 0.462244 -0.892063 0.466660 0.467826 0.447714 -0.913776 0.456401 -0.914582 0.458394 -0.938618 0.458766 0.470562 -0.931032 0.442611 0.448663 -0.949006 0.446643 0.449642 -0.945275 0.455870 0.448587 -0.898732 0.468793 0.466880 -0.939719 0.451536 0.444437 -0.895193 0.468969 0.456872 -0.940137 0.451476 0.459101 -0.926549 0.448567 0.458445 -0.870936 0.464582 0.483731 0.465634 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 4.3156 9.4269 9.4173 9.4155 8.7969 0.5457 0.5535 8.9425 0.5378 8.8921 0.5333 0.5322 0.5523 8.9138 0.5436 8.9146 0.5416 8.9386 0.5412 0.5294 8.9310 0.5574 0.5513 8.9490 0.5534 0.5504 8.9453 0.5441 0.5514 8.8987 0.5312 0.5331 8.9397 0.5485 0.5556 8.8952 0.5310 0.5431 8.9401 0.5485 0.5409 8.9265 0.5514 0.5416 8.8709 0.5354 0.5163 0.5344 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 0.6844 -0.4269 -0.4173 -0.4155 -0.7969 0.4543 0.4465 -0.9425 0.4622 -0.8921 0.4667 0.4678 0.4477 -0.9138 0.4564 -0.9146 0.4584 -0.9386 0.4588 0.4706 -0.9310 0.4426 0.4487 -0.9490 0.4466 0.4496 -0.9453 0.4559 0.4486 -0.8987 0.4688 0.4669 -0.9397 0.4515 0.4444 -0.8952 0.4690 0.4569 -0.9401 0.4515 0.4591 -0.9265 0.4486 0.4584 -0.8709 0.4646 0.4837 0.4656 3.6850 0.9723 0.9888 0.9865 1.8534 0.7896 0.8039 1.6423 0.8201 1.6554 0.7930 0.8007 0.8092 1.6258 0.8160 1.6255 0.8159 1.6406 0.8158 0.7989 1.6048 0.8301 0.8163 1.5963 0.8288 0.8227 1.6033 0.8155 0.8252 1.6838 0.7666 0.8076 1.6015 0.8150 0.8305 1.6540 0.7902 0.7926 1.6187 0.8263 0.8089 1.6122 0.7991 0.8164 1.6798 0.7770 0.7864 0.7744 3.6850 0.9723 0.9888 0.9865 1.8534 0.7896 0.8039 1.6423 0.8201 1.6554 0.7930 0.8007 0.8092 1.6258 0.8160 1.6255 0.8159 1.6406 0.8158 0.7989 1.6048 0.8301 0.8163 1.5963 0.8288 0.8227 1.6033 0.8155 0.8252 1.6838 0.7666 0.8076 1.6015 0.8150 0.8305 1.6540 0.7902 0.7926 1.6187 0.8263 0.8089 1.6122 0.7991 0.8164 1.6798 0.7770 0.7864 0.7744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8605 0.8859 0.8874 0.9413 0.1225 0.1108 0.6126 0.7606 0.7549 0.6251 0.6664 0.1258 0.1574 0.1893 0.7182 0.7443 0.1338 0.1267 0.6835 0.1426 0.6734 0.1544 0.1429 0.6719 0.6622 0.1402 0.1038 0.1414 0.6963 0.7177 0.1475 0.1331 0.6774 0.6815 0.1514 0.6845 0.6816 0.7620 0.6312 0.1710 0.7104 0.6834 0.1614 0.7194 0.7480 0.6643 0.6853 0.7589 0.6632 0.7565 0.7590 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 9 14 11 29 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 17 33 18 44 20 21 20 22 20 34 21 26 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024309368 -1467.752230406797 -7.16955 6.75983 -0.40971 -19.33757 19.77740 0.43982 -8.89057 9.46578 0.57521 0.83197 2.11471