Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6705,2.2476,-.7804;-1.5747,3.4291,.4141;-.28,4.748,-.6844;3.8679,-.907,.4581;3.3604,-.2695,.9938;3.224,.0616,-2.1033;2.7924,.8665,-1.7742;3.7673,-.5693,-.4537;2.4968,-.5652,-2.2135;-2.4466,2.9884,.5603;-3.0746,3.7011,.7233;-.0837,4.2148,.0926;.566,3.5517,-.2224;-2.8271,1.184,-1.522;-2.7899,1.8864,-.844;-3.1874,.409,-1.0506;-1.6865,-2.9789,-.5239;-1.0575,-2.6561,-1.1854;-1.1519,-3.0325,.2924;-2.6608,.6484,2.1139;-2.6071,1.5012,1.6438;-3.0424,.0357,1.4589;-3.4924,-1.0457,.0116;-4.356,-1.468,-.0287;-2.8339,-1.7534,-.1919;2.2102,-3.0332,.0265;2.8151,-2.2867,.2428;1.7683,-2.7511,-.7891;-.2787,.3877,-1.0855;-1.1927,.6859,-1.3128;-.3003,.1489,-.1305;.0761,-2.8672,1.6027;.1545,-3.4218,2.3857;.9186,-2.9785,1.0893;-.1375,-.1573,1.5981;-.0999,-1.1322,1.7001;-1.0317,.1317,1.8993;.6563,-1.8743,-2.1421;.2798,-1.0189,-1.8218;.4935,-1.8938,-3.0917;2.2641,1.0252,1.6847;2.4319,1.5077,2.5005;.9321,1.6293,-.9819;1.3693,.6248,1.777;1.9837,1.9396,.0924; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.3121227263 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.041e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6705,2.2476,-.7804;-1.5747,3.4291,.4141;-.28,4.748,-.6844;3.8679,-.907,.4581;3.3604,-.2695,.9938;3.224,.0616,-2.1033;2.7924,.8665,-1.7742;3.7673,-.5693,-.4537;2.4968,-.5652,-2.2135;-2.4466,2.9884,.5603;-3.0746,3.7011,.7233;-.0837,4.2148,.0926;.566,3.5517,-.2224;-2.8271,1.184,-1.522;-2.7899,1.8864,-.844;-3.1874,.409,-1.0506;-1.6865,-2.9789,-.5239;-1.0575,-2.6561,-1.1854;-1.1519,-3.0325,.2924;-2.6608,.6484,2.1139;-2.6071,1.5012,1.6438;-3.0424,.0357,1.4589;-3.4924,-1.0457,.0116;-4.356,-1.468,-.0287;-2.8339,-1.7534,-.1919;2.2102,-3.0332,.0265;2.8151,-2.2867,.2428;1.7683,-2.7511,-.7891;-.2787,.3877,-1.0855;-1.1927,.6859,-1.3128;-.3003,.1489,-.1305;.0761,-2.8672,1.6027;.1545,-3.4218,2.3857;.9186,-2.9785,1.0893;-.1375,-.1573,1.5981;-.0999,-1.1322,1.7001;-1.0317,.1317,1.8993;.6563,-1.8743,-2.1421;.2798,-1.0189,-1.8218;.4935,-1.8938,-3.0917;2.2641,1.0252,1.6847;2.4319,1.5077,2.5005;.9321,1.6293,-.9819;1.3693,.6248,1.777;1.9837,1.9396,.0924; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3201 GEPOL Volume 1719.9154 GEPOL Surface-area 1307.6881 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34695486 1466.31212273 -2610.65907758 -4501.59277761 1890.93370003 -0.09836475 -2281.39310935 1137.04615449 2.00642085 74.999750282398 74.999750282398 149.999500564796 -75.155297569324 -6.713117946033 -81.868415515357 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3159 -530.2970 -530.2885 -530.2474 -530.2318 -530.1669 -530.1599 -530.1218 -530.0559 -530.0440 -530.0400 -529.8954 -529.8942 -529.8294 -529.7890 -30.6327 -30.4333 -30.3784 -30.2850 -30.2478 -30.1826 -30.0903 -29.9997 -29.9313 -29.8681 -29.7031 -29.6827 -29.5083 -29.4425 -29.3605 -16.3804 -16.2797 -16.2069 -16.0934 -16.0652 -15.9557 -15.9506 -15.9246 -15.8593 -15.8057 -15.7168 -15.7063 -15.6554 -15.6447 -15.5886 -13.6149 -13.3926 -13.2907 -12.8619 -12.8115 -12.7062 -12.3915 -12.2814 -12.2055 -12.0973 -12.0075 -11.8244 -11.6863 -11.4607 -11.1997 -10.2456 -10.2148 -10.1827 -10.1740 -10.1345 -10.0755 -10.0270 -10.0136 -9.9952 -9.9466 -9.8829 -9.8526 -9.7907 -9.7543 -9.7208 2.3864 3.4731 3.6892 4.0534 4.4012 4.9223 5.1716 5.4153 5.8741 6.1187 6.3352 6.6569 6.9612 7.2028 7.8105 8.0460 8.2490 8.4018 8.8047 8.8297 9.1511 9.3071 9.4708 9.5330 9.7000 9.8049 9.8904 10.0539 10.1366 10.2136 21.7740 22.1772 22.3640 22.5385 22.7114 22.8131 23.2013 23.3717 23.6859 23.8448 23.9832 24.3060 24.5268 24.7409 24.8007 25.1147 25.3888 25.5445 25.7569 25.7725 26.1950 26.2291 26.3915 26.5395 26.7435 26.8775 27.2432 27.3221 27.5176 27.8442 28.1150 28.2759 28.3502 28.6642 28.6912 29.3057 29.3925 29.5924 29.8361 30.0467 30.1021 30.2514 30.5083 30.9714 31.0561 31.3653 31.4688 31.8113 31.8916 32.1224 32.1916 32.5585 32.6903 32.8775 33.1603 33.3546 33.4177 33.6780 33.9320 34.2551 34.5439 34.9207 35.4356 35.9647 36.2890 37.1168 37.4257 37.7995 38.7375 39.2497 39.7675 39.9480 40.1105 40.5096 41.4049 46.3706 47.5389 47.6373 47.8098 47.9713 48.0997 48.2041 48.2799 48.3147 48.3545 48.3745 48.4064 48.4630 48.5042 48.5363 48.5794 48.5918 48.6081 48.6261 48.6546 48.7019 48.7403 48.7758 48.8271 48.8691 48.8931 48.9182 48.9740 49.0254 49.0878 49.1025 49.1961 49.2157 49.2921 49.4493 49.5304 49.7522 49.9888 50.2035 50.3892 50.6020 51.0687 51.2217 51.7503 52.2263 52.6823 52.9287 53.1629 53.5214 53.8112 53.9933 54.2046 54.4997 54.7366 54.8774 55.1991 55.3637 55.4350 55.9706 56.0774 66.5626 68.0161 68.0796 68.6363 69.0840 69.2946 69.5032 69.6335 69.8689 70.0089 70.4025 70.4271 70.7228 71.7347 72.9592 73.0146 73.9093 74.1795 74.2566 74.3271 74.5689 74.8398 74.9482 75.2961 75.4320 75.5225 75.6804 76.0041 76.3131 76.4024 687.0526 688.6083 688.8039 690.7339 691.3768 692.4764 693.0984 693.9312 694.7573 695.0781 695.5980 696.0602 696.3201 696.4585 697.8227 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.931458 0.470537 0.461636 -0.943342 0.452018 -0.905534 0.446581 0.445832 0.442569 -0.899410 0.467604 -0.910043 0.458917 -0.943317 0.454635 0.454274 -0.924763 0.443470 0.461263 -0.939532 0.456342 0.453803 -0.901581 0.467109 0.470086 -0.941568 0.453618 0.452696 -0.938733 0.460951 0.464431 -0.901943 0.471609 0.472960 -0.941238 0.469615 0.464584 -0.902581 0.476518 0.465411 -0.899163 0.469578 0.463030 0.477266 0.455262 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9315 0.5295 0.5384 8.9433 0.5480 8.9055 0.5534 0.5542 0.5574 8.8994 0.5324 8.9100 0.5411 8.9433 0.5454 0.5457 8.9248 0.5565 0.5387 8.9395 0.5437 0.5462 8.9016 0.5329 0.5299 8.9416 0.5464 0.5473 8.9387 0.5390 0.5356 8.9019 0.5284 0.5270 8.9412 0.5304 0.5354 8.9026 0.5235 0.5346 8.8992 0.5304 0.5370 0.5227 0.5447 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9315 0.4705 0.4616 -0.9433 0.4520 -0.9055 0.4466 0.4458 0.4426 -0.8994 0.4676 -0.9100 0.4589 -0.9433 0.4546 0.4543 -0.9248 0.4435 0.4613 -0.9395 0.4563 0.4538 -0.9016 0.4671 0.4701 -0.9416 0.4536 0.4527 -0.9387 0.4610 0.4644 -0.9019 0.4716 0.4730 -0.9412 0.4696 0.4646 -0.9026 0.4765 0.4654 -0.8992 0.4696 0.4630 0.4773 0.4553 1.6472 0.8051 0.7710 1.5979 0.8191 1.6279 0.8201 0.8256 0.8158 1.6839 0.7656 1.6343 0.8163 1.6060 0.8165 0.8165 1.6199 0.8194 0.8097 1.6085 0.8134 0.8161 1.6798 0.7663 0.8058 1.6016 0.8245 0.8112 1.6520 0.8204 0.8089 1.6879 0.7635 0.8009 1.6461 0.8028 0.8139 1.6774 0.7945 0.7687 1.6865 0.7651 0.8093 0.7926 0.8144 1.6472 0.8051 0.7710 1.5979 0.8191 1.6279 0.8201 0.8256 0.8158 1.6839 0.7656 1.6343 0.8163 1.6060 0.8165 0.8165 1.6199 0.8194 0.8097 1.6085 0.8134 0.8161 1.6798 0.7663 0.8058 1.6016 0.8245 0.8112 1.6520 0.8204 0.8089 1.6879 0.7635 0.8009 1.6461 0.8028 0.8139 1.6774 0.7945 0.7687 1.6865 0.7651 0.8093 0.7926 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1023 0.1486 0.6556 0.6887 0.6366 0.1661 0.7721 0.6955 0.6902 0.1661 0.1233 0.7154 0.1365 0.7410 0.7644 0.1267 0.1182 0.6654 0.6875 0.6895 0.1841 0.1246 0.7283 0.6814 0.1674 0.1281 0.6934 0.6956 0.1764 0.1175 0.7648 0.6349 0.6594 0.7157 0.1806 0.6342 0.6446 0.1572 0.1482 0.1551 0.7601 0.6171 0.1441 0.6535 0.6349 0.1451 0.6283 0.7662 0.7625 0.6416 0.1236 0 6 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 28 29 28 30 28 38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021099828 -1144.220101388579 -2.63195 -0.31760 -2.94955 1.00836 0.11714 1.12550 0.37827 0.22459 0.60285 3.21404 8.16944 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6681,2.2468,-.7804;-1.5758,3.429,.4151;-.2761,4.7505,-.6826;3.8682,-.9077,.4578;3.3614,-.2704,.9943;3.2264,.0629,-2.1028;2.7932,.8655,-1.7723;3.7684,-.5679,-.4527;2.4998,-.5639,-2.2154;-2.4476,2.9886,.5615;-3.0766,3.7004,.7159;-.0861,4.2131,.0927;.5648,3.5508,-.2221;-2.8238,1.1821,-1.52;-2.7898,1.8852,-.8422;-3.189,.409,-1.0482;-1.6901,-2.976,-.5216;-1.061,-2.6582,-1.1851;-1.1519,-3.0336,.2919;-2.6587,.6488,2.1147;-2.6071,1.5016,1.6441;-3.0446,.0371,1.4606;-3.4941,-1.0434,.0144;-4.3557,-1.4691,-.0277;-2.8327,-1.7479,-.1924;2.209,-3.0315,.0266;2.8145,-2.2858,.2426;1.7665,-2.7482,-.7884;-.2769,.3846,-1.0869;-1.1912,.6825,-1.3124;-.2974,.1467,-.1316;.0775,-2.8654,1.6012;.1547,-3.4217,2.3827;.9192,-2.9778,1.0868;-.1374,-.1565,1.5962;-.0988,-1.1313,1.6994;-1.0316,.132,1.8979;.6479,-1.88,-2.1404;.2853,-1.0169,-1.8251;.5016,-1.8946,-3.0916;2.2641,1.0251,1.6833;2.4327,1.5044,2.5003;.9275,1.6303,-.9796;1.3694,.625,1.7762;1.9795,1.9393,.0931; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.6500601561 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.032e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6681,2.2468,-.7804;-1.5758,3.429,.4151;-.2761,4.7505,-.6826;3.8682,-.9077,.4578;3.3614,-.2704,.9943;3.2264,.0629,-2.1028;2.7932,.8655,-1.7723;3.7684,-.5679,-.4527;2.4998,-.5639,-2.2154;-2.4476,2.9886,.5615;-3.0766,3.7004,.7159;-.0861,4.2131,.0927;.5648,3.5508,-.2221;-2.8238,1.1821,-1.52;-2.7898,1.8852,-.8422;-3.189,.409,-1.0482;-1.6901,-2.976,-.5216;-1.061,-2.6582,-1.1851;-1.1519,-3.0336,.2919;-2.6587,.6488,2.1147;-2.6071,1.5016,1.6441;-3.0446,.0371,1.4606;-3.4941,-1.0434,.0144;-4.3557,-1.4691,-.0277;-2.8327,-1.7479,-.1924;2.209,-3.0315,.0266;2.8145,-2.2858,.2426;1.7665,-2.7482,-.7884;-.2769,.3846,-1.0869;-1.1912,.6825,-1.3124;-.2974,.1467,-.1316;.0775,-2.8654,1.6012;.1547,-3.4217,2.3827;.9192,-2.9778,1.0868;-.1374,-.1565,1.5962;-.0988,-1.1313,1.6994;-1.0316,.132,1.8979;.6479,-1.88,-2.1404;.2853,-1.0169,-1.8251;.5016,-1.8946,-3.0916;2.2641,1.0251,1.6833;2.4327,1.5044,2.5003;.9275,1.6303,-.9796;1.3694,.625,1.7762;1.9795,1.9393,.0931; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3201 GEPOL Volume 1719.4114 GEPOL Surface-area 1307.2695 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34698863 1466.65006016 -2610.99704878 -4502.28001168 1891.28296290 -0.09810719 -2281.40799681 1137.06100818 2.00640773 74.999743084086 74.999743084086 149.999486168173 -75.157310411649 -6.713429909415 -81.870740321064 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3114 -530.2957 -530.2824 -530.2450 -530.2205 -530.1665 -530.1659 -530.1147 -530.0497 -530.0428 -530.0391 -529.8965 -529.8956 -529.8310 -529.7896 -30.6353 -30.4366 -30.3824 -30.2873 -30.2510 -30.1874 -30.0941 -30.0041 -29.9311 -29.8707 -29.7035 -29.6840 -29.5071 -29.4445 -29.3595 -16.3827 -16.2803 -16.2095 -16.0994 -16.0704 -15.9557 -15.9486 -15.9249 -15.8535 -15.8056 -15.7146 -15.7058 -15.6526 -15.6377 -15.5926 -13.6205 -13.3959 -13.2959 -12.8658 -12.8138 -12.7053 -12.3967 -12.2859 -12.2090 -12.0991 -12.0063 -11.8273 -11.6846 -11.4640 -11.1969 -10.2445 -10.2156 -10.1823 -10.1758 -10.1335 -10.0738 -10.0258 -10.0151 -9.9931 -9.9451 -9.8832 -9.8521 -9.7898 -9.7524 -9.7223 2.3901 3.4760 3.6943 4.0560 4.4062 4.9277 5.1793 5.4213 5.8821 6.1246 6.3419 6.6582 6.9596 7.2072 7.8195 8.0502 8.2533 8.4100 8.8104 8.8348 9.1566 9.3062 9.4804 9.5384 9.7091 9.8118 9.8971 10.0639 10.1455 10.2282 21.7645 22.1727 22.3578 22.5350 22.7039 22.8042 23.1948 23.3695 23.6780 23.8436 23.9790 24.3032 24.5265 24.7349 24.8005 25.1143 25.3929 25.5419 25.7584 25.7782 26.1968 26.2284 26.3918 26.5415 26.7450 26.8749 27.2492 27.3279 27.5250 27.8474 28.1222 28.2795 28.3608 28.6575 28.6984 29.3121 29.4033 29.5968 29.8334 30.0592 30.1112 30.2467 30.5188 30.9815 31.0630 31.3696 31.4737 31.8215 31.9072 32.1279 32.2089 32.5561 32.6918 32.8852 33.1693 33.3584 33.4177 33.6902 33.9442 34.2697 34.5467 34.9325 35.4465 35.9752 36.2906 37.1088 37.4126 37.7842 38.7440 39.2498 39.7621 39.9370 40.1141 40.4993 41.4051 46.3776 47.5381 47.6464 47.8115 47.9691 48.0985 48.2021 48.2822 48.3109 48.3492 48.3693 48.4025 48.4618 48.5056 48.5362 48.5790 48.5926 48.6080 48.6235 48.6539 48.7019 48.7384 48.7747 48.8276 48.8720 48.8908 48.9178 48.9757 49.0273 49.0866 49.0974 49.1923 49.2032 49.2888 49.4385 49.5157 49.7458 49.9669 50.2106 50.3825 50.6056 51.0670 51.2198 51.7584 52.2339 52.6881 52.9257 53.1675 53.5225 53.8068 53.9933 54.2128 54.5016 54.7309 54.8628 55.2015 55.3602 55.4287 55.9674 56.0762 66.5508 68.0499 68.0988 68.6510 69.0935 69.3238 69.5108 69.6539 69.9132 70.0436 70.4139 70.4489 70.7406 71.7624 72.9698 73.0421 73.9199 74.1748 74.2616 74.3448 74.5749 74.8595 74.9828 75.3245 75.4545 75.5458 75.7095 76.0269 76.3393 76.4111 687.0675 688.6226 688.8142 690.7238 691.3679 692.4937 693.1154 693.9415 694.7725 695.0945 695.6110 696.0672 696.3385 696.4744 697.8450 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.931546 0.470710 0.461637 -0.943244 0.452042 -0.905003 0.446678 0.445887 0.442668 -0.899601 0.467520 -0.910077 0.458958 -0.943282 0.454593 0.454328 -0.925058 0.443660 0.461133 -0.939520 0.456405 0.453884 -0.901690 0.467079 0.470180 -0.941663 0.453736 0.452656 -0.939001 0.461079 0.464489 -0.902129 0.471484 0.473055 -0.941415 0.469646 0.464661 -0.902777 0.476678 0.465224 -0.899103 0.469541 0.462974 0.477283 0.455242 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9315 0.5293 0.5384 8.9432 0.5480 8.9050 0.5533 0.5541 0.5573 8.8996 0.5325 8.9101 0.5410 8.9433 0.5454 0.5457 8.9251 0.5563 0.5389 8.9395 0.5436 0.5461 8.9017 0.5329 0.5298 8.9417 0.5463 0.5473 8.9390 0.5389 0.5355 8.9021 0.5285 0.5269 8.9414 0.5304 0.5353 8.9028 0.5233 0.5348 8.8991 0.5305 0.5370 0.5227 0.5448 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9315 0.4707 0.4616 -0.9432 0.4520 -0.9050 0.4467 0.4459 0.4427 -0.8996 0.4675 -0.9101 0.4590 -0.9433 0.4546 0.4543 -0.9251 0.4437 0.4611 -0.9395 0.4564 0.4539 -0.9017 0.4671 0.4702 -0.9417 0.4537 0.4527 -0.9390 0.4611 0.4645 -0.9021 0.4715 0.4731 -0.9414 0.4696 0.4647 -0.9028 0.4767 0.4652 -0.8991 0.4695 0.4630 0.4773 0.4552 1.6471 0.8050 0.7710 1.5980 0.8190 1.6285 0.8200 0.8256 0.8153 1.6836 0.7656 1.6343 0.8163 1.6061 0.8165 0.8163 1.6197 0.8194 0.8098 1.6087 0.8132 0.8160 1.6798 0.7664 0.8058 1.6016 0.8245 0.8113 1.6517 0.8203 0.8089 1.6876 0.7636 0.8007 1.6459 0.8028 0.8139 1.6771 0.7943 0.7689 1.6867 0.7652 0.8093 0.7926 0.8144 1.6471 0.8050 0.7710 1.5980 0.8190 1.6285 0.8200 0.8256 0.8153 1.6836 0.7656 1.6343 0.8163 1.6061 0.8165 0.8163 1.6197 0.8194 0.8098 1.6087 0.8132 0.8160 1.6798 0.7664 0.8058 1.6016 0.8245 0.8113 1.6517 0.8203 0.8089 1.6876 0.7636 0.8007 1.6459 0.8028 0.8139 1.6771 0.7943 0.7689 1.6867 0.7652 0.8093 0.7926 0.8144 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1023 0.1488 0.6554 0.6886 0.6364 0.1662 0.7722 0.6955 0.6903 0.1661 0.1233 0.7154 0.1363 0.7420 0.7644 0.1267 0.1181 0.6652 0.6875 0.6893 0.1843 0.1247 0.7277 0.6815 0.1676 0.1282 0.6933 0.6954 0.1767 0.1176 0.7648 0.6344 0.6592 0.7153 0.1811 0.6339 0.6442 0.1572 0.1485 0.1555 0.7602 0.6165 0.1443 0.6533 0.6346 0.1451 0.6282 0.7663 0.7626 0.6416 0.1237 0 6 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 28 29 28 30 28 38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021107726 -1144.220102399794 -2.60819 -0.31246 -2.92065 1.01473 0.11921 1.13394 0.36501 0.22213 0.58714 3.18759 8.10221 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6681,2.2468,-.7804;-1.5758,3.429,.4151;-.2761,4.7505,-.6826;3.8682,-.9077,.4578;3.3614,-.2704,.9943;3.2264,.0629,-2.1028;2.7932,.8655,-1.7723;3.7684,-.5679,-.4527;2.4998,-.5639,-2.2154;-2.4476,2.9886,.5615;-3.0766,3.7004,.7159;-.0861,4.2131,.0927;.5648,3.5508,-.2221;-2.8238,1.1821,-1.52;-2.7898,1.8852,-.8422;-3.189,.409,-1.0482;-1.6901,-2.976,-.5216;-1.061,-2.6582,-1.1851;-1.1519,-3.0336,.2919;-2.6587,.6488,2.1147;-2.6071,1.5016,1.6441;-3.0446,.0371,1.4606;-3.4941,-1.0434,.0144;-4.3557,-1.4691,-.0277;-2.8327,-1.7479,-.1924;2.209,-3.0315,.0266;2.8145,-2.2858,.2426;1.7665,-2.7482,-.7884;-.2769,.3846,-1.0869;-1.1912,.6825,-1.3124;-.2974,.1467,-.1316;.0775,-2.8654,1.6012;.1547,-3.4217,2.3827;.9192,-2.9778,1.0868;-.1374,-.1565,1.5962;-.0988,-1.1313,1.6994;-1.0316,.132,1.8979;.6479,-1.88,-2.1404;.2853,-1.0169,-1.8251;.5016,-1.8946,-3.0916;2.2641,1.0251,1.6833;2.4327,1.5044,2.5003;.9275,1.6303,-.9796;1.3694,.625,1.7762;1.9795,1.9393,.0931; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1466.6500601561 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.032e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.6681,2.2468,-.7804;-1.5758,3.429,.4151;-.2761,4.7505,-.6826;3.8682,-.9077,.4578;3.3614,-.2704,.9943;3.2264,.0629,-2.1028;2.7932,.8655,-1.7723;3.7684,-.5679,-.4527;2.4998,-.5639,-2.2154;-2.4476,2.9886,.5615;-3.0766,3.7004,.7159;-.0861,4.2131,.0927;.5648,3.5508,-.2221;-2.8238,1.1821,-1.52;-2.7898,1.8852,-.8422;-3.189,.409,-1.0482;-1.6901,-2.976,-.5216;-1.061,-2.6582,-1.1851;-1.1519,-3.0336,.2919;-2.6587,.6488,2.1147;-2.6071,1.5016,1.6441;-3.0446,.0371,1.4606;-3.4941,-1.0434,.0144;-4.3557,-1.4691,-.0277;-2.8327,-1.7479,-.1924;2.209,-3.0315,.0266;2.8145,-2.2858,.2426;1.7665,-2.7482,-.7884;-.2769,.3846,-1.0869;-1.1912,.6825,-1.3124;-.2974,.1467,-.1316;.0775,-2.8654,1.6012;.1547,-3.4217,2.3827;.9192,-2.9778,1.0868;-.1374,-.1565,1.5962;-.0988,-1.1313,1.6994;-1.0316,.132,1.8979;.6479,-1.88,-2.1404;.2853,-1.0169,-1.8251;.5016,-1.8946,-3.0916;2.2641,1.0251,1.6833;2.4327,1.5044,2.5003;.9275,1.6303,-.9796;1.3694,.625,1.7762;1.9795,1.9393,.0931; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3201 GEPOL Volume 1719.4114 GEPOL Surface-area 1307.2695 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34695728 1466.65006016 -2610.99701743 -4502.27850460 1891.28148717 -0.09810848 -2281.40604365 1137.05908638 2.00640940 74.999743091476 74.999743091476 149.999486182953 -75.157254435370 -6.713428166297 -81.870682601667 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3107 -530.2938 -530.2766 -530.2450 -530.2203 -530.1656 -530.1633 -530.1159 -530.0480 -530.0425 -530.0394 -529.8981 -529.8944 -529.8315 -529.7871 -30.6349 -30.4356 -30.3817 -30.2868 -30.2504 -30.1869 -30.0934 -30.0034 -29.9310 -29.8700 -29.7033 -29.6833 -29.5070 -29.4438 -29.3595 -16.3823 -16.2798 -16.2091 -16.0984 -16.0697 -15.9555 -15.9483 -15.9248 -15.8537 -15.8050 -15.7141 -15.7054 -15.6525 -15.6378 -15.5918 -13.6200 -13.3956 -13.2956 -12.8655 -12.8137 -12.7048 -12.3964 -12.2858 -12.2088 -12.0988 -12.0059 -11.8269 -11.6841 -11.4637 -11.1967 -10.2437 -10.2141 -10.1817 -10.1751 -10.1331 -10.0735 -10.0251 -10.0146 -9.9929 -9.9448 -9.8829 -9.8518 -9.7902 -9.7527 -9.7215 2.3903 3.4766 3.6944 4.0567 4.4065 4.9283 5.1794 5.4214 5.8825 6.1252 6.3419 6.6586 6.9600 7.2075 7.8198 8.0506 8.2537 8.4102 8.8107 8.8351 9.1569 9.3062 9.4804 9.5386 9.7093 9.8119 9.8972 10.0641 10.1457 10.2283 21.7645 22.1729 22.3580 22.5351 22.7039 22.8044 23.1949 23.3697 23.6782 23.8439 23.9795 24.3032 24.5270 24.7349 24.8007 25.1145 25.3931 25.5420 25.7588 25.7783 26.1972 26.2287 26.3920 26.5419 26.7451 26.8754 27.2493 27.3282 27.5254 27.8478 28.1225 28.2798 28.3610 28.6579 28.6984 29.3124 29.4035 29.5971 29.8337 30.0596 30.1120 30.2473 30.5192 30.9819 31.0633 31.3700 31.4742 31.8220 31.9075 32.1283 32.2091 32.5567 32.6923 32.8856 33.1701 33.3590 33.4181 33.6905 33.9446 34.2701 34.5471 34.9329 35.4464 35.9756 36.2909 37.1092 37.4129 37.7842 38.7443 39.2500 39.7625 39.9372 40.1142 40.4998 41.4055 46.3780 47.5385 47.6468 47.8119 47.9691 48.0988 48.2025 48.2825 48.3115 48.3495 48.3696 48.4028 48.4621 48.5064 48.5367 48.5794 48.5932 48.6082 48.6242 48.6543 48.7023 48.7388 48.7752 48.8278 48.8717 48.8910 48.9182 48.9759 49.0272 49.0868 49.0975 49.1927 49.2034 49.2890 49.4386 49.5157 49.7459 49.9671 50.2107 50.3829 50.6059 51.0672 51.2202 51.7586 52.2342 52.6887 52.9259 53.1678 53.5228 53.8073 53.9937 54.2132 54.5016 54.7315 54.8634 55.2020 55.3605 55.4290 55.9673 56.0764 66.5514 68.0503 68.0996 68.6515 69.0935 69.3245 69.5109 69.6543 69.9139 70.0441 70.4145 70.4493 70.7410 71.7623 72.9703 73.0421 73.9203 74.1748 74.2618 74.3453 74.5750 74.8600 74.9831 75.3248 75.4546 75.5464 75.7097 76.0270 76.3393 76.4111 687.0687 688.6235 688.8156 690.7246 691.3689 692.4954 693.1165 693.9413 694.7742 695.0954 695.6120 696.0681 696.3396 696.4745 697.8445 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.931557 0.470678 0.461638 -0.943211 0.452024 -0.904953 0.446675 0.445879 0.442654 -0.899508 0.467507 -0.910083 0.458952 -0.943303 0.454582 0.454324 -0.925039 0.443652 0.461114 -0.939540 0.456400 0.453891 -0.901691 0.467082 0.470174 -0.941668 0.453734 0.452641 -0.939032 0.461090 0.464499 -0.902130 0.471477 0.473060 -0.941409 0.469641 0.464667 -0.902772 0.476684 0.465235 -0.899077 0.469535 0.462975 0.477273 0.455237 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9316 0.5293 0.5384 8.9432 0.5480 8.9050 0.5533 0.5541 0.5573 8.8995 0.5325 8.9101 0.5410 8.9433 0.5454 0.5457 8.9250 0.5563 0.5389 8.9395 0.5436 0.5461 8.9017 0.5329 0.5298 8.9417 0.5463 0.5474 8.9390 0.5389 0.5355 8.9021 0.5285 0.5269 8.9414 0.5304 0.5353 8.9028 0.5233 0.5348 8.8991 0.5305 0.5370 0.5227 0.5448 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9316 0.4707 0.4616 -0.9432 0.4520 -0.9050 0.4467 0.4459 0.4427 -0.8995 0.4675 -0.9101 0.4590 -0.9433 0.4546 0.4543 -0.9250 0.4437 0.4611 -0.9395 0.4564 0.4539 -0.9017 0.4671 0.4702 -0.9417 0.4537 0.4526 -0.9390 0.4611 0.4645 -0.9021 0.4715 0.4731 -0.9414 0.4696 0.4647 -0.9028 0.4767 0.4652 -0.8991 0.4695 0.4630 0.4773 0.4552 1.6471 0.8050 0.7710 1.5981 0.8190 1.6285 0.8200 0.8256 0.8153 1.6838 0.7656 1.6343 0.8163 1.6061 0.8165 0.8163 1.6197 0.8194 0.8098 1.6087 0.8133 0.8159 1.6798 0.7664 0.8058 1.6016 0.8245 0.8114 1.6517 0.8203 0.8089 1.6876 0.7636 0.8007 1.6459 0.8028 0.8139 1.6771 0.7943 0.7689 1.6867 0.7652 0.8093 0.7926 0.8144 1.6471 0.8050 0.7710 1.5981 0.8190 1.6285 0.8200 0.8256 0.8153 1.6838 0.7656 1.6343 0.8163 1.6061 0.8165 0.8163 1.6197 0.8194 0.8098 1.6087 0.8133 0.8159 1.6798 0.7664 0.8058 1.6016 0.8245 0.8114 1.6517 0.8203 0.8089 1.6876 0.7636 0.8007 1.6459 0.8028 0.8139 1.6771 0.7943 0.7689 1.6867 0.7652 0.8093 0.7926 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1023 0.1489 0.6554 0.6886 0.6364 0.1662 0.7722 0.6955 0.6903 0.1661 0.1233 0.7154 0.1363 0.7421 0.7644 0.1267 0.1182 0.6652 0.6875 0.6893 0.1843 0.1248 0.7277 0.6816 0.1677 0.1282 0.6933 0.6954 0.1767 0.1176 0.7648 0.6344 0.6592 0.7153 0.1811 0.6339 0.6442 0.1572 0.1486 0.1555 0.7602 0.6165 0.1443 0.6533 0.6346 0.1451 0.6282 0.7663 0.7626 0.6416 0.1238 0 6 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 28 29 28 30 28 38 28 42 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021107726 -1144.220071050606 -2.60819 -0.31245 -2.92064 1.01473 0.11938 1.13411 0.36501 0.22208 0.58709 3.18763 8.10232