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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.7483,1.4924,2.2261;3.6359,2.917,.0675;-2.5502,-1.7972,-.2952;3.2786,.393,1.8876;4.0647,.1793,2.4009;-.0577,-3.4155,-1.8928;.8509,-3.2718,-1.6066;2.5078,.1999,2.4842;-.3058,-2.5876,-2.3314;3.0703,2.9144,.8461;3.2306,2.0397,1.2619;-2.9781,-1.1155,-.8452;-3.0048,-.3126,-.2899;-1.4366,-3.0996,.4097;-.9536,-3.2892,-.4318;-.1146,-2.8486,1.4526;1.1452,.0877,-1.3566;.263,-.2688,-1.7811;.9353,.9147,-.7878;2.4041,-1.5215,.1101;1.7944,-2.0005,.716;2.8612,-.8825,.6992;.7239,-2.6608,1.9374;1.032,-3.5081,2.2746;1.6085,-.6203,-.7585;1.1357,-.2586,3.3462;.9494,-1.1281,2.9463;.4348,.3236,3.0013;-1.6744,2.8334,-1.2894;-1.8927,3.7703,-1.2412;-.779,2.7524,-.8984;-1.5424,1.6069,-3.7706;-1.6058,2.1244,-2.9424;-2.4518,1.5354,-4.0801;.6502,2.1707,.0035;.2019,1.9216,.8465;1.5272,2.5527,.2681;-2.8984,1.2512,.5959;-3.7351,1.6258,.8914;-2.5601,1.8666,-.0923;-.9362,-.6902,-2.5015;-1.7091,-.8133,-1.8868;-.8787,2.2969,2.7396;-1.169,.0897,-3.0654;-1.598,1.3464,1.7499;-1.9063,-3.9127,.6241; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1475.1794394151 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.359e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.7483,1.4924,2.2261;3.6359,2.917,.0675;-2.5502,-1.7972,-.2952;3.2786,.393,1.8876;4.0647,.1793,2.4009;-.0577,-3.4155,-1.8928;.8509,-3.2718,-1.6066;2.5078,.1999,2.4842;-.3058,-2.5876,-2.3314;3.0703,2.9144,.8461;3.2306,2.0397,1.2619;-2.9781,-1.1155,-.8452;-3.0048,-.3126,-.2899;-1.4366,-3.0996,.4097;-.9536,-3.2892,-.4318;-.1146,-2.8486,1.4526;1.1452,.0877,-1.3566;.263,-.2688,-1.7811;.9353,.9147,-.7878;2.4041,-1.5215,.1101;1.7944,-2.0005,.716;2.8612,-.8825,.6992;.7239,-2.6608,1.9374;1.032,-3.5081,2.2746;1.6085,-.6203,-.7585;1.1357,-.2586,3.3462;.9494,-1.1281,2.9463;.4348,.3236,3.0013;-1.6744,2.8334,-1.2894;-1.8927,3.7703,-1.2412;-.779,2.7524,-.8984;-1.5424,1.6069,-3.7706;-1.6058,2.1244,-2.9424;-2.4518,1.5354,-4.0801;.6502,2.1707,.0035;.2019,1.9216,.8465;1.5272,2.5527,.2681;-2.8984,1.2512,.5959;-3.7351,1.6258,.8914;-2.5601,1.8666,-.0923;-.9362,-.6902,-2.5015;-1.7091,-.8133,-1.8868;-.8787,2.2969,2.7396;-1.169,.0897,-3.0654;-1.598,1.3464,1.7499;-1.9063,-3.9127,.6241; 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 3246 GEPOL Volume 1715.9414 GEPOL Surface-area 1320.9604 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80155987 1475.17943942 -2619.98099929 -4500.32747906 1880.34647978 -0.16849990 -2282.22786709 1137.42630721 2.00648416 74.999913065142 74.999913065142 149.999826130284 -75.198611379765 -6.720988818060 -81.919600197826 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.1816 -530.6662 -530.6274 -530.5641 -530.5462 -530.4797 -530.4383 -530.4333 -530.4313 -530.2594 -530.2581 -530.2410 -530.2335 -529.9946 -529.9300 -31.6670 -30.8819 -30.7621 -30.6517 -30.5300 -30.4840 -30.4012 -30.3123 -30.2600 -30.0944 -30.0037 -29.9362 -29.8255 -29.6954 -29.5666 -17.1699 -17.0274 -16.7218 -16.4360 -16.3871 -16.3692 -16.2591 -16.2250 -16.1501 -16.0815 -16.0233 -16.0170 -15.9238 -15.8713 -15.8115 -15.7850 -13.7854 -13.4654 -13.3847 -13.2056 -12.9837 -12.9774 -12.7352 -12.5139 -12.3371 -12.3185 -12.1840 -12.0361 -11.8822 -11.7470 -11.4463 -10.5531 -10.5337 -10.4445 -10.3666 -10.3422 -10.3272 -10.3057 -10.2386 -10.2282 -10.1426 -10.0688 -10.0659 -9.9233 -9.9030 2.4682 3.2590 3.5351 3.9866 4.4605 4.6247 4.7955 4.8714 5.1359 5.7116 6.0515 6.4006 6.6615 6.8820 7.7003 7.8960 7.9478 8.0862 8.5949 8.6582 8.7501 9.0628 9.1292 9.2986 9.4275 9.5691 9.7610 9.8345 9.9818 10.4845 10.7244 20.9275 21.4884 21.6544 22.2592 22.4511 22.7627 22.9176 23.1578 23.1973 23.5005 23.6113 23.7021 23.9012 24.2143 24.6234 24.9435 25.1238 25.1451 25.2717 25.6045 25.6596 25.9687 26.0654 26.2676 26.5230 26.7346 26.7914 26.9996 27.2119 27.2630 27.5862 27.7028 27.8247 27.9938 28.3731 28.6319 28.7672 29.2853 29.6260 29.8634 30.1071 30.4738 30.6046 30.6583 31.0014 31.3035 31.4720 31.7019 31.8462 31.8685 32.1955 32.4180 32.5386 32.7164 32.7856 32.9371 33.1137 33.5186 33.5666 33.7890 34.2197 34.3447 34.5493 34.8815 35.0762 35.3806 35.6554 35.9715 37.2215 37.7474 38.7262 38.9200 39.2417 39.5774 40.1751 40.5206 45.9169 46.9362 47.1106 47.1834 47.3268 47.7386 47.8436 47.8842 47.9315 47.9408 47.9844 48.0780 48.1212 48.1599 48.1987 48.2339 48.2539 48.3150 48.3279 48.3428 48.3811 48.4006 48.4567 48.4841 48.5219 48.5700 48.6424 48.6457 48.6902 48.7182 48.8311 48.9236 48.9594 48.9626 49.0497 49.2402 49.3071 49.7724 50.2184 50.3860 50.6844 50.8119 51.5807 51.7998 52.0446 52.3159 52.5710 53.0080 53.2537 53.2819 53.4159 53.6975 53.9260 54.1758 54.6117 54.8748 55.1070 55.3644 55.4003 66.1205 67.5371 68.1792 68.3996 68.4954 68.8655 69.1806 69.4298 69.6869 70.2652 70.4806 70.6784 71.9343 72.3820 72.5978 72.7683 73.5075 73.9614 74.1557 74.3015 74.4279 74.6332 74.8421 75.0488 75.1988 75.3508 75.8096 75.9710 76.2908 78.6367 79.2133 686.3194 687.7764 689.0807 690.2385 691.3104 692.4248 693.3934 694.4035 694.6623 695.0245 695.4368 696.3806 696.9954 697.3280 699.0490 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 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 H -0.890370 0.463068 0.456701 -0.897283 0.471129 -0.888624 0.467340 0.471919 0.468527 -0.907887 0.467122 -0.941655 0.460638 -0.891654 0.473867 0.478993 -0.927335 0.508149 0.505496 -0.938848 0.468205 0.465230 -0.896550 0.471364 0.503441 -0.938685 0.459109 0.461846 -0.883997 0.477255 0.482511 -0.905832 0.465900 0.463105 -0.939491 0.475850 0.476877 -0.885951 0.476637 0.476115 -0.949859 0.467589 0.473725 0.471809 0.480708 0.473796 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 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 H 8.8904 0.5369 0.5433 8.8973 0.5289 8.8886 0.5327 0.5281 0.5315 8.9079 0.5329 8.9417 0.5394 8.8917 0.5261 0.5210 8.9273 0.4919 0.4945 8.9388 0.5318 0.5348 8.8966 0.5286 0.4966 8.9387 0.5409 0.5382 8.8840 0.5227 0.5175 8.9058 0.5341 0.5369 8.9395 0.5242 0.5231 8.8860 0.5234 0.5239 8.9499 0.5324 0.5263 0.5282 0.5193 0.5262 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 1.0000 -0.8904 0.4631 0.4567 -0.8973 0.4711 -0.8886 0.4673 0.4719 0.4685 -0.9079 0.4671 -0.9417 0.4606 -0.8917 0.4739 0.4790 -0.9273 0.5081 0.5055 -0.9388 0.4682 0.4652 -0.8966 0.4714 0.5034 -0.9387 0.4591 0.4618 -0.8840 0.4773 0.4825 -0.9058 0.4659 0.4631 -0.9395 0.4758 0.4769 -0.8860 0.4766 0.4761 -0.9499 0.4676 0.4737 0.4718 0.4807 0.4738 1.7062 0.7699 0.8110 1.6972 0.7626 1.6661 0.7696 0.8037 0.7911 1.6458 0.8043 1.6074 0.8101 1.7049 0.7981 0.7931 1.6387 0.7672 0.7721 1.6285 0.8064 0.8072 1.6952 0.7627 0.7745 1.6114 0.8097 0.8054 1.7164 0.7575 0.7829 1.6450 0.8038 0.7701 1.6637 0.7960 0.8023 1.7140 0.7582 0.7933 1.6371 0.8108 0.7600 0.8055 0.7899 0.7604 1.7062 0.7699 0.8110 1.6972 0.7626 1.6661 0.7696 0.8037 0.7911 1.6458 0.8043 1.6074 0.8101 1.7049 0.7981 0.7931 1.6387 0.7672 0.7721 1.6285 0.8064 0.8072 1.6952 0.7627 0.7745 1.6114 0.8097 0.8054 1.7164 0.7575 0.7829 1.6450 0.8038 0.7701 1.6637 0.7960 0.8023 1.7140 0.7582 0.7933 1.6371 0.8108 0.7600 0.8055 0.7899 0.7604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1113 0.1558 0.7586 0.6427 0.7712 0.6915 0.1197 0.7613 0.6182 0.1364 0.1392 0.7624 0.7111 0.1630 0.1814 0.6658 0.1800 0.6822 0.1907 0.1274 0.6312 0.1553 0.7595 0.6352 0.5124 0.5425 0.5222 0.2492 0.2238 0.6556 0.6669 0.2488 0.1465 0.7608 0.1137 0.6936 0.6938 0.7564 0.6551 0.1263 0.1417 0.1240 0.6757 0.7713 0.1695 0.6348 0.6203 0.7567 0.6474 0.1447 0.6158 0.6332 0 27 0 35 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 10 3 21 5 6 5 8 5 14 7 25 9 10 9 36 11 12 11 41 12 37 13 14 13 15 13 45 15 22 16 17 16 18 16 24 17 40 18 34 19 20 19 21 19 24 20 22 22 23 22 26 25 26 25 27 28 29 28 30 28 32 28 39 30 34 31 32 31 33 31 43 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020759133 -1144.674876251550 -1.32503 0.08815 -1.23688 1.02850 0.20415 1.23265 2.10824 -0.24596 1.86228 2.55292 6.48900 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.747,1.4943,2.226;3.6381,2.9143,.069;-2.5505,-1.7971,-.2926;3.2794,.3927,1.889;4.0658,.1792,2.4019;-.0575,-3.4162,-1.8942;.8511,-3.2718,-1.6094;2.509,.1988,2.4855;-.3048,-2.5874,-2.3316;3.0707,2.9149,.8467;3.2291,2.0417,1.2669;-2.9787,-1.1151,-.8421;-3.0049,-.3121,-.2867;-1.4369,-3.1019,.4089;-.9542,-3.2907,-.4329;-.1133,-2.851,1.4517;1.1446,.088,-1.3557;.2614,-.2678,-1.7788;.9367,.9157,-.7867;2.404,-1.5205,.1107;1.7951,-2.0017,.7155;2.8599,-.8819,.701;.7251,-2.663,1.9362;1.0333,-3.5102,2.2728;1.6083,-.6203,-.758;1.1346,-.2593,3.3447;.9472,-1.1285,2.9455;.4335,.3224,2.9995;-1.675,2.8351,-1.2914;-1.8946,3.7717,-1.244;-.7795,2.7556,-.901;-1.5436,1.6066,-3.7714;-1.6069,2.1242,-2.9434;-2.4525,1.5329,-4.0793;.6506,2.1727,.0019;.2018,1.9238,.8445;1.5274,2.5543,.2679;-2.8987,1.2526,.596;-3.7351,1.6275,.8915;-2.5604,1.8676,-.0924;-.9363,-.6917,-2.501;-1.7091,-.8144,-1.8865;-.877,2.2986,2.7394;-1.1688,.0874,-3.0657;-1.5966,1.3482,1.7503;-1.9062,-3.9152,.6236; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1474.9416029515 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.361e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.034 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.747,1.4943,2.226;3.6381,2.9143,.069;-2.5505,-1.7971,-.2926;3.2794,.3927,1.889;4.0658,.1792,2.4019;-.0575,-3.4162,-1.8942;.8511,-3.2718,-1.6094;2.509,.1988,2.4855;-.3048,-2.5874,-2.3316;3.0707,2.9149,.8467;3.2291,2.0417,1.2669;-2.9787,-1.1151,-.8421;-3.0049,-.3121,-.2867;-1.4369,-3.1019,.4089;-.9542,-3.2907,-.4329;-.1133,-2.851,1.4517;1.1446,.088,-1.3557;.2614,-.2678,-1.7788;.9367,.9157,-.7867;2.404,-1.5205,.1107;1.7951,-2.0017,.7155;2.8599,-.8819,.701;.7251,-2.663,1.9362;1.0333,-3.5102,2.2728;1.6083,-.6203,-.758;1.1346,-.2593,3.3447;.9472,-1.1285,2.9455;.4335,.3224,2.9995;-1.675,2.8351,-1.2914;-1.8946,3.7717,-1.244;-.7795,2.7556,-.901;-1.5436,1.6066,-3.7714;-1.6069,2.1242,-2.9434;-2.4525,1.5329,-4.0793;.6506,2.1727,.0019;.2018,1.9238,.8445;1.5274,2.5543,.2679;-2.8987,1.2526,.596;-3.7351,1.6275,.8915;-2.5604,1.8676,-.0924;-.9363,-.6917,-2.501;-1.7091,-.8144,-1.8865;-.877,2.2986,2.7394;-1.1688,.0874,-3.0657;-1.5966,1.3482,1.7503;-1.9062,-3.9152,.6236; 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 3246 GEPOL Volume 1716.0985 GEPOL Surface-area 1321.2327 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80153436 1474.94160295 -2619.74313731 -4499.85266158 1880.10952427 -0.16847324 -2282.23329233 1137.43175797 2.00647931 74.999913602736 74.999913602736 149.999827205472 -75.199143962362 -6.720924672723 -81.920068635085 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.1793 -530.6668 -530.6302 -530.5672 -530.5447 -530.4832 -530.4375 -530.4359 -530.4327 -530.2681 -530.2586 -530.2381 -530.2304 -529.9970 -529.9272 -31.6656 -30.8834 -30.7624 -30.6533 -30.5324 -30.4859 -30.4035 -30.3158 -30.2610 -30.0958 -30.0063 -29.9375 -29.8263 -29.6983 -29.5692 -17.1699 -17.0265 -16.7224 -16.4370 -16.3884 -16.3701 -16.2607 -16.2274 -16.1502 -16.0829 -16.0226 -16.0170 -15.9262 -15.8717 -15.8127 -15.7852 -13.7860 -13.4655 -13.3844 -13.2064 -12.9838 -12.9762 -12.7384 -12.5155 -12.3386 -12.3176 -12.1831 -12.0366 -11.8829 -11.7468 -11.4478 -10.5553 -10.5355 -10.4459 -10.3665 -10.3442 -10.3287 -10.3069 -10.2397 -10.2287 -10.1453 -10.0695 -10.0656 -9.9250 -9.9020 2.4681 3.2591 3.5344 3.9869 4.4614 4.6244 4.7961 4.8719 5.1359 5.7119 6.0521 6.4002 6.6627 6.8809 7.6998 7.8951 7.9464 8.0844 8.5915 8.6557 8.7457 9.0603 9.1266 9.3008 9.4262 9.5670 9.7583 9.8270 9.9761 10.4847 10.7199 20.9272 21.4903 21.6615 22.2611 22.4536 22.7658 22.9192 23.1580 23.1991 23.5037 23.6136 23.7023 23.9008 24.2133 24.6230 24.9408 25.1218 25.1454 25.2731 25.6041 25.6586 25.9696 26.0678 26.2702 26.5255 26.7355 26.7913 27.0035 27.2119 27.2620 27.5907 27.7047 27.8260 27.9929 28.3752 28.6322 28.7677 29.2874 29.6250 29.8626 30.1062 30.4747 30.6045 30.6536 31.0009 31.2967 31.4705 31.6977 31.8421 31.8662 32.1956 32.4201 32.5344 32.7144 32.7833 32.9338 33.1068 33.5152 33.5664 33.7826 34.2170 34.3407 34.5477 34.8789 35.0729 35.3781 35.6550 35.9642 37.2117 37.7334 38.7236 38.9145 39.2413 39.5722 40.1712 40.5165 45.9131 46.9379 47.1116 47.1837 47.3243 47.7341 47.8442 47.8853 47.9323 47.9398 47.9831 48.0778 48.1188 48.1593 48.1988 48.2317 48.2508 48.3134 48.3266 48.3407 48.3802 48.3976 48.4544 48.4838 48.5201 48.5705 48.6415 48.6445 48.6895 48.7168 48.8297 48.9207 48.9580 48.9621 49.0472 49.2373 49.3062 49.7712 50.2209 50.3907 50.6833 50.8108 51.5845 51.7999 52.0465 52.3159 52.5726 53.0094 53.2530 53.2853 53.4196 53.7010 53.9242 54.1788 54.6122 54.8790 55.1152 55.3618 55.4035 66.1353 67.5309 68.1804 68.3819 68.4853 68.8655 69.1747 69.4270 69.6879 70.2748 70.4824 70.6906 71.9268 72.3627 72.5868 72.7727 73.5037 73.9600 74.1559 74.3035 74.4139 74.6314 74.8441 75.0447 75.1906 75.3378 75.8084 75.9631 76.2591 78.6344 79.1921 686.3171 687.7741 689.0780 690.2348 691.3049 692.4190 693.3852 694.3955 694.6539 695.0160 695.4282 696.3732 696.9926 697.3127 699.0453 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 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 H -0.890269 0.463097 0.456625 -0.897238 0.471134 -0.888668 0.467264 0.471966 0.468486 -0.907812 0.467071 -0.941766 0.460612 -0.891647 0.473826 0.478898 -0.927331 0.508136 0.505455 -0.938947 0.468256 0.465209 -0.896469 0.471369 0.503509 -0.938644 0.459053 0.461830 -0.883898 0.477273 0.482458 -0.905967 0.465854 0.463013 -0.939383 0.475789 0.476868 -0.885896 0.476643 0.476070 -0.949498 0.467596 0.473774 0.471831 0.480696 0.473771 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 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 H 8.8903 0.5369 0.5434 8.8972 0.5289 8.8887 0.5327 0.5280 0.5315 8.9078 0.5329 8.9418 0.5394 8.8916 0.5262 0.5211 8.9273 0.4919 0.4945 8.9389 0.5317 0.5348 8.8965 0.5286 0.4965 8.9386 0.5409 0.5382 8.8839 0.5227 0.5175 8.9060 0.5341 0.5370 8.9394 0.5242 0.5231 8.8859 0.5234 0.5239 8.9495 0.5324 0.5262 0.5282 0.5193 0.5262 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 1.0000 -0.8903 0.4631 0.4566 -0.8972 0.4711 -0.8887 0.4673 0.4720 0.4685 -0.9078 0.4671 -0.9418 0.4606 -0.8916 0.4738 0.4789 -0.9273 0.5081 0.5055 -0.9389 0.4683 0.4652 -0.8965 0.4714 0.5035 -0.9386 0.4591 0.4618 -0.8839 0.4773 0.4825 -0.9060 0.4659 0.4630 -0.9394 0.4758 0.4769 -0.8859 0.4766 0.4761 -0.9495 0.4676 0.4738 0.4718 0.4807 0.4738 1.7064 0.7699 0.8110 1.6974 0.7626 1.6660 0.7696 0.8036 0.7912 1.6459 0.8044 1.6072 0.8101 1.7048 0.7982 0.7932 1.6386 0.7671 0.7721 1.6284 0.8063 0.8073 1.6953 0.7627 0.7744 1.6114 0.8097 0.8054 1.7165 0.7575 0.7829 1.6447 0.8039 0.7702 1.6638 0.7960 0.8023 1.7140 0.7581 0.7934 1.6376 0.8108 0.7599 0.8055 0.7899 0.7604 1.7064 0.7699 0.8110 1.6974 0.7626 1.6660 0.7696 0.8036 0.7912 1.6459 0.8044 1.6072 0.8101 1.7048 0.7982 0.7932 1.6386 0.7671 0.7721 1.6284 0.8063 0.8073 1.6953 0.7627 0.7744 1.6114 0.8097 0.8054 1.7165 0.7575 0.7829 1.6447 0.8039 0.7702 1.6638 0.7960 0.8023 1.7140 0.7581 0.7934 1.6376 0.8108 0.7599 0.8055 0.7899 0.7604 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1114 0.1557 0.7586 0.6430 0.7711 0.6917 0.1196 0.7613 0.6183 0.1362 0.1393 0.7626 0.7111 0.1629 0.1812 0.6659 0.1799 0.6822 0.1904 0.1274 0.6314 0.1551 0.7595 0.6355 0.5126 0.5424 0.5221 0.2489 0.2240 0.6556 0.6668 0.2488 0.1465 0.7608 0.1135 0.6939 0.6938 0.7564 0.6555 0.1263 0.1414 0.1237 0.6758 0.7714 0.1691 0.6350 0.6204 0.7567 0.6477 0.1444 0.6161 0.6336 0 27 0 35 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 10 3 21 5 6 5 8 5 14 7 25 9 10 9 36 11 12 11 41 12 37 13 14 13 15 13 45 15 22 16 17 16 18 16 24 17 40 18 34 19 20 19 21 19 24 20 22 22 23 22 26 25 26 25 27 28 29 28 30 28 32 28 39 30 34 31 32 31 33 31 43 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020751338 -1144.674910573518 -1.32376 0.09020 -1.23356 1.02457 0.20591 1.23048 2.11345 -0.24406 1.86939 2.55546 6.49547 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.7415,1.5018,2.2244;3.6425,2.9167,.0778;-2.5517,-1.797,-.2828;3.2812,.3901,1.8959;4.067,.1771,2.4098;-.0567,-3.4189,-1.9005;.8517,-3.2717,-1.6178;2.5098,.1971,2.4908;-.3027,-2.5875,-2.3338;3.0722,2.9146,.8539;3.2298,2.041,1.2734;-2.9812,-1.1142,-.8303;-3.0047,-.3106,-.2752;-1.4375,-3.1108,.4052;-.9552,-3.2974,-.4369;-.1088,-2.8605,1.448;1.1423,.0891,-1.3519;.2617,-.2713,-1.7756;.9325,.9198,-.7872;2.4041,-1.517,.1129;1.7975,-2.0036,.7153;2.8586,-.8799,.7057;.7292,-2.6718,1.9317;1.0388,-3.5195,2.2652;1.6064,-.6161,-.7503;1.1293,-.2626,3.3423;.942,-1.1306,2.9419;.4293,.3183,2.9935;-1.6779,2.8416,-1.2996;-1.9007,3.7774,-1.2552;-.7822,2.7663,-.9104;-1.5482,1.6043,-3.7747;-1.61,2.1237,-2.9478;-2.4569,1.5249,-4.0777;.6532,2.1809,-.0037;.2038,1.9338,.8387;1.5312,2.5582,.2642;-2.8992,1.2585,.5961;-3.735,1.6337,.8917;-2.5619,1.8719,-.0933;-.9379,-.6964,-2.4976;-1.7084,-.8164,-1.8815;-.8703,2.3043,2.7402;-1.17,.0803,-3.0644;-1.5917,1.3558,1.7513;-1.9057,-3.9246,.6203; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1473.9757784165 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.368e-02 Time for diagonalization 0.017 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 0.063 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.7415,1.5018,2.2244;3.6425,2.9167,.0778;-2.5517,-1.797,-.2828;3.2812,.3901,1.8959;4.067,.1771,2.4098;-.0567,-3.4189,-1.9005;.8517,-3.2717,-1.6178;2.5098,.1971,2.4908;-.3027,-2.5875,-2.3338;3.0722,2.9146,.8539;3.2298,2.041,1.2734;-2.9812,-1.1142,-.8303;-3.0047,-.3106,-.2752;-1.4375,-3.1108,.4052;-.9552,-3.2974,-.4369;-.1088,-2.8605,1.448;1.1423,.0891,-1.3519;.2617,-.2713,-1.7756;.9325,.9198,-.7872;2.4041,-1.517,.1129;1.7975,-2.0036,.7153;2.8586,-.8799,.7057;.7292,-2.6718,1.9317;1.0388,-3.5195,2.2652;1.6064,-.6161,-.7503;1.1293,-.2626,3.3423;.942,-1.1306,2.9419;.4293,.3183,2.9935;-1.6779,2.8416,-1.2996;-1.9007,3.7774,-1.2552;-.7822,2.7663,-.9104;-1.5482,1.6043,-3.7747;-1.61,2.1237,-2.9478;-2.4569,1.5249,-4.0777;.6532,2.1809,-.0037;.2038,1.9338,.8387;1.5312,2.5582,.2642;-2.8992,1.2585,.5961;-3.735,1.6337,.8917;-2.5619,1.8719,-.0933;-.9379,-.6964,-2.4976;-1.7084,-.8164,-1.8815;-.8703,2.3043,2.7402;-1.17,.0803,-3.0644;-1.5917,1.3558,1.7513;-1.9057,-3.9246,.6203; 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 3247 GEPOL Volume 1716.8220 GEPOL Surface-area 1322.1700 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80133552 1473.97577842 -2618.77711394 -4497.92295393 1879.14583999 -0.16855070 -2282.24083851 1137.43950299 2.00647228 74.999918602978 74.999918602978 149.999837205955 -75.199969443110 -6.720612807209 -81.920582250319 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.1796 -530.6699 -530.6319 -530.5711 -530.5414 -530.4792 -530.4397 -530.4356 -530.4350 -530.2853 -530.2583 -530.2324 -530.2286 -529.9988 -529.9194 -31.6642 -30.8841 -30.7600 -30.6568 -30.5375 -30.4887 -30.4082 -30.3210 -30.2624 -30.0995 -30.0107 -29.9391 -29.8296 -29.7045 -29.5746 -17.1687 -17.0279 -16.7209 -16.4373 -16.3897 -16.3685 -16.2631 -16.2344 -16.1485 -16.0832 -16.0234 -16.0169 -15.9302 -15.8704 -15.8154 -15.7865 -13.7854 -13.4643 -13.3813 -13.2061 -12.9827 -12.9705 -12.7437 -12.5194 -12.3408 -12.3139 -12.1810 -12.0374 -11.8848 -11.7459 -11.4535 -10.5600 -10.5387 -10.4485 -10.3666 -10.3469 -10.3276 -10.3109 -10.2414 -10.2308 -10.1515 -10.0707 -10.0670 -9.9274 -9.8996 2.4669 3.2575 3.5321 3.9870 4.4613 4.6227 4.7957 4.8702 5.1342 5.7094 6.0524 6.3962 6.6646 6.8755 7.6971 7.8885 7.9437 8.0785 8.5821 8.6461 8.7350 9.0489 9.1158 9.3072 9.4200 9.5575 9.7465 9.8076 9.9601 10.4888 10.7086 20.9381 21.4967 21.6728 22.2683 22.4608 22.7768 22.9313 23.1586 23.2024 23.5134 23.6187 23.7058 23.9005 24.2107 24.6222 24.9425 25.1180 25.1508 25.2803 25.6092 25.6565 25.9672 26.0744 26.2783 26.5337 26.7403 26.7898 27.0129 27.2061 27.2619 27.6017 27.7080 27.8334 27.9954 28.3832 28.6378 28.7701 29.2880 29.6273 29.8582 30.0978 30.4655 30.5951 30.6426 30.9900 31.2689 31.4605 31.6796 31.8261 31.8650 32.1925 32.4214 32.5252 32.7073 32.7707 32.9213 33.0827 33.4960 33.5599 33.7699 34.2042 34.3326 34.5353 34.8652 35.0631 35.3611 35.6392 35.9364 37.1832 37.7015 38.7181 38.9075 39.2527 39.5619 40.1827 40.5058 45.9009 46.9393 47.1082 47.1785 47.3202 47.7253 47.8422 47.8857 47.9316 47.9407 47.9807 48.0763 48.1185 48.1582 48.1968 48.2271 48.2476 48.3064 48.3219 48.3377 48.3783 48.3945 48.4510 48.4849 48.5137 48.5737 48.6371 48.6443 48.6883 48.7146 48.8283 48.9146 48.9571 48.9632 49.0425 49.2301 49.3051 49.7691 50.2225 50.3917 50.6769 50.8149 51.5953 51.7955 52.0591 52.3288 52.5767 53.0137 53.2635 53.2998 53.4349 53.7106 53.9236 54.1870 54.6198 54.8873 55.1452 55.3631 55.4052 66.1703 67.5003 68.1747 68.3620 68.4732 68.8485 69.1576 69.4093 69.6810 70.2879 70.4857 70.7222 71.8760 72.2947 72.5541 72.7737 73.4749 73.9458 74.1445 74.2990 74.3661 74.6110 74.8443 75.0247 75.1767 75.3119 75.7970 75.9541 76.1693 78.6365 79.1659 686.3110 687.7670 689.0711 690.2200 691.2844 692.3996 693.3619 694.3722 694.6332 694.9881 695.4029 696.3510 696.9811 697.2678 699.0337 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 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 H -0.889858 0.463159 0.456397 -0.897103 0.471240 -0.888696 0.466966 0.471981 0.468362 -0.907774 0.467017 -0.942056 0.460544 -0.891600 0.473601 0.478588 -0.927413 0.508278 0.505481 -0.939064 0.468409 0.465306 -0.896236 0.471407 0.503537 -0.938382 0.458813 0.461749 -0.883528 0.477344 0.482260 -0.906302 0.465671 0.462785 -0.939123 0.475564 0.476759 -0.885610 0.476675 0.475848 -0.948530 0.467498 0.473925 0.471795 0.480597 0.473717 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 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 H 8.8899 0.5368 0.5436 8.8971 0.5288 8.8887 0.5330 0.5280 0.5316 8.9078 0.5330 8.9421 0.5395 8.8916 0.5264 0.5214 8.9274 0.4917 0.4945 8.9391 0.5316 0.5347 8.8962 0.5286 0.4965 8.9384 0.5412 0.5383 8.8835 0.5227 0.5177 8.9063 0.5343 0.5372 8.9391 0.5244 0.5232 8.8856 0.5233 0.5242 8.9485 0.5325 0.5261 0.5282 0.5194 0.5263 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 1.0000 -0.8899 0.4632 0.4564 -0.8971 0.4712 -0.8887 0.4670 0.4720 0.4684 -0.9078 0.4670 -0.9421 0.4605 -0.8916 0.4736 0.4786 -0.9274 0.5083 0.5055 -0.9391 0.4684 0.4653 -0.8962 0.4714 0.5035 -0.9384 0.4588 0.4617 -0.8835 0.4773 0.4823 -0.9063 0.4657 0.4628 -0.9391 0.4756 0.4768 -0.8856 0.4767 0.4758 -0.9485 0.4675 0.4739 0.4718 0.4806 0.4737 1.7068 0.7699 0.8112 1.6975 0.7626 1.6659 0.7698 0.8036 0.7913 1.6458 0.8045 1.6065 0.8102 1.7045 0.7985 0.7936 1.6385 0.7670 0.7721 1.6282 0.8062 0.8073 1.6954 0.7627 0.7742 1.6115 0.8098 0.8055 1.7167 0.7574 0.7830 1.6439 0.8041 0.7703 1.6639 0.7962 0.8024 1.7142 0.7581 0.7936 1.6389 0.8111 0.7598 0.8056 0.7899 0.7605 1.7068 0.7699 0.8112 1.6975 0.7626 1.6659 0.7698 0.8036 0.7913 1.6458 0.8045 1.6065 0.8102 1.7045 0.7985 0.7936 1.6385 0.7670 0.7721 1.6282 0.8062 0.8073 1.6954 0.7627 0.7742 1.6115 0.8098 0.8055 1.7167 0.7574 0.7830 1.6439 0.8041 0.7703 1.6639 0.7962 0.8024 1.7142 0.7581 0.7936 1.6389 0.8111 0.7598 0.8056 0.7899 0.7605 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1117 0.1552 0.7585 0.6440 0.7710 0.6921 0.1193 0.7612 0.6188 0.1360 0.1396 0.7631 0.7110 0.1624 0.1807 0.6662 0.1797 0.6822 0.1895 0.1275 0.6321 0.1546 0.7595 0.6364 0.5136 0.5419 0.5215 0.2478 0.2244 0.6554 0.6665 0.2493 0.1467 0.7608 0.1127 0.6948 0.6937 0.7563 0.6569 0.1264 0.1405 0.1224 0.6760 0.7716 0.1680 0.6358 0.6208 0.7566 0.6489 0.1435 0.6172 0.6348 0 27 0 35 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 10 3 21 5 6 5 8 5 14 7 25 9 10 9 36 11 12 11 41 12 37 13 14 13 15 13 45 15 22 16 17 16 18 16 24 17 40 18 34 19 20 19 21 19 24 20 22 22 23 22 26 25 26 25 27 28 29 28 30 28 32 28 39 30 34 31 32 31 33 31 43 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020721415 -1144.674928875963 -1.31456 0.09692 -1.21765 1.02481 0.21136 1.23618 2.11398 -0.23800 1.87599 2.55541 6.49534 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.74,1.5037,2.2239;3.6438,2.916,.0799;-2.5518,-1.7972,-.28;3.2809,.3903,1.8979;4.0666,.1764,2.4117;-.0565,-3.4195,-1.9023;.852,-3.2715,-1.6191;2.5093,.1961,2.4921;-.3037,-2.5882,-2.3355;3.073,2.9149,.8554;3.2297,2.0414,1.2753;-2.9816,-1.1145,-.8272;-3.0042,-.3105,-.2727;-1.4371,-3.1136,.4042;-.9552,-3.2995,-.4382;-.108,-2.8637,1.4468;1.1421,.0901,-1.3516;.2595,-.2679,-1.7723;.9366,.9209,-.7855;2.4039,-1.5158,.1137;1.7965,-2.0016,.7161;2.8592,-.8789,.7063;.7298,-2.6745,1.9306;1.0403,-3.5223,2.2635;1.608,-.6171,-.7533;1.1278,-.2638,3.3427;.9411,-1.1316,2.9412;.4286,.3182,2.9937;-1.6787,2.8433,-1.3019;-1.9013,3.7792,-1.2583;-.783,2.768,-.913;-1.5494,1.6024,-3.7753;-1.6116,2.1225,-2.9489;-2.4584,1.5235,-4.0794;.6543,2.1828,-.0049;.2041,1.9354,.8369;1.5317,2.5604,.2645;-2.8989,1.2603,.5961;-3.7349,1.6353,.8919;-2.5623,1.8737,-.0937;-.9385,-.6974,-2.4956;-1.7096,-.818,-1.8804;-.8683,2.3062,2.7401;-1.1711,.0785,-3.0631;-1.5906,1.3578,1.7514;-1.9056,-3.9274,.6186; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1473.7163316341 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.369e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.74,1.5037,2.2239;3.6438,2.916,.0799;-2.5518,-1.7972,-.28;3.2809,.3903,1.8979;4.0666,.1764,2.4117;-.0565,-3.4195,-1.9023;.852,-3.2715,-1.6191;2.5093,.1961,2.4921;-.3037,-2.5882,-2.3355;3.073,2.9149,.8554;3.2297,2.0414,1.2753;-2.9816,-1.1145,-.8272;-3.0042,-.3105,-.2727;-1.4371,-3.1136,.4042;-.9552,-3.2995,-.4382;-.108,-2.8637,1.4468;1.1421,.0901,-1.3516;.2595,-.2679,-1.7723;.9366,.9209,-.7855;2.4039,-1.5158,.1137;1.7965,-2.0016,.7161;2.8592,-.8789,.7063;.7298,-2.6745,1.9306;1.0403,-3.5223,2.2635;1.608,-.6171,-.7533;1.1278,-.2638,3.3427;.9411,-1.1316,2.9412;.4286,.3182,2.9937;-1.6787,2.8433,-1.3019;-1.9013,3.7792,-1.2583;-.783,2.768,-.913;-1.5494,1.6024,-3.7753;-1.6116,2.1225,-2.9489;-2.4584,1.5235,-4.0794;.6543,2.1828,-.0049;.2041,1.9354,.8369;1.5317,2.5604,.2645;-2.8989,1.2603,.5961;-3.7349,1.6353,.8919;-2.5623,1.8737,-.0937;-.9385,-.6974,-2.4956;-1.7096,-.818,-1.8804;-.8683,2.3062,2.7401;-1.1711,.0785,-3.0631;-1.5906,1.3578,1.7514;-1.9056,-3.9274,.6186; 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 3248 GEPOL Volume 1716.9791 GEPOL Surface-area 1322.4380 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80129961 1473.71633163 -2618.51763124 -4497.41219956 1878.89456832 -0.16847978 -2282.23448784 1137.43318824 2.00647784 74.999915176751 74.999915176751 149.999830353502 -75.199315787955 -6.720489720259 -81.919805508214 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.1804 -530.6696 -530.6304 -530.5694 -530.5405 -530.4772 -530.4388 -530.4358 -530.4329 -530.2809 -530.2575 -530.2334 -530.2255 -529.9987 -529.9205 -31.6644 -30.8819 -30.7576 -30.6551 -30.5359 -30.4873 -30.4065 -30.3175 -30.2609 -30.0985 -30.0076 -29.9368 -29.8308 -29.7032 -29.5744 -17.1700 -17.0302 -16.7187 -16.4357 -16.3873 -16.3664 -16.2615 -16.2335 -16.1466 -16.0806 -16.0239 -16.0164 -15.9271 -15.8701 -15.8154 -15.7870 -13.7836 -13.4620 -13.3796 -13.2055 -12.9813 -12.9689 -12.7424 -12.5192 -12.3377 -12.3130 -12.1798 -12.0356 -11.8849 -11.7444 -11.4531 -10.5597 -10.5387 -10.4483 -10.3665 -10.3462 -10.3256 -10.3106 -10.2413 -10.2308 -10.1503 -10.0695 -10.0659 -9.9275 -9.8995 2.4665 3.2566 3.5315 3.9863 4.4598 4.6224 4.7946 4.8684 5.1336 5.7082 6.0508 6.3931 6.6635 6.8742 7.6950 7.8860 7.9428 8.0765 8.5795 8.6438 8.7344 9.0476 9.1113 9.3069 9.4180 9.5541 9.7433 9.8058 9.9580 10.4898 10.7073 20.9353 21.4987 21.6782 22.2732 22.4616 22.7749 22.9343 23.1622 23.2021 23.5144 23.6204 23.7060 23.9014 24.2112 24.6215 24.9389 25.1178 25.1491 25.2838 25.6085 25.6589 25.9684 26.0738 26.2785 26.5344 26.7385 26.7902 27.0141 27.2049 27.2624 27.5997 27.7086 27.8306 27.9936 28.3789 28.6358 28.7640 29.2933 29.6298 29.8544 30.0952 30.4620 30.5922 30.6393 30.9881 31.2634 31.4580 31.6795 31.8230 31.8640 32.1896 32.4192 32.5228 32.7077 32.7693 32.9218 33.0781 33.4939 33.5582 33.7677 34.2028 34.3280 34.5327 34.8611 35.0590 35.3562 35.6317 35.9347 37.1731 37.6952 38.7116 38.9052 39.2502 39.5598 40.1690 40.5044 45.8982 46.9397 47.1086 47.1815 47.3177 47.7258 47.8455 47.8881 47.9336 47.9416 47.9821 48.0767 48.1195 48.1595 48.1969 48.2288 48.2473 48.3083 48.3242 48.3386 48.3802 48.3949 48.4497 48.4863 48.5154 48.5748 48.6388 48.6463 48.6873 48.7172 48.8290 48.9141 48.9578 48.9623 49.0402 49.2302 49.3025 49.7695 50.2248 50.3900 50.6865 50.8126 51.6021 51.7976 52.0623 52.3280 52.5786 53.0161 53.2594 53.3016 53.4347 53.7115 53.9265 54.1852 54.6209 54.8883 55.1504 55.3720 55.4072 66.1618 67.4885 68.1670 68.3596 68.4691 68.8363 69.1512 69.4022 69.6773 70.2755 70.4816 70.7211 71.8767 72.2896 72.5525 72.7699 73.4624 73.9460 74.1404 74.2916 74.3547 74.6001 74.8431 75.0230 75.1690 75.3114 75.7936 75.9450 76.1623 78.6412 79.1497 686.3089 687.7645 689.0667 690.2166 691.2822 692.3942 693.3575 694.3683 694.6276 694.9823 695.4015 696.3450 696.9789 697.2638 699.0284 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 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 H -0.889668 0.463145 0.456399 -0.897055 0.471242 -0.888758 0.466915 0.471950 0.468260 -0.907783 0.466994 -0.942108 0.460536 -0.891549 0.473531 0.478519 -0.927449 0.508138 0.505436 -0.939160 0.468460 0.465300 -0.896185 0.471401 0.503715 -0.938253 0.458745 0.461722 -0.883320 0.477376 0.482104 -0.906298 0.465603 0.462765 -0.939004 0.475482 0.476748 -0.885458 0.476671 0.475740 -0.948135 0.467434 0.473952 0.471686 0.480526 0.473689 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 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 H 8.8897 0.5369 0.5436 8.8971 0.5288 8.8888 0.5331 0.5280 0.5317 8.9078 0.5330 8.9421 0.5395 8.8915 0.5265 0.5215 8.9274 0.4919 0.4946 8.9392 0.5315 0.5347 8.8962 0.5286 0.4963 8.9383 0.5413 0.5383 8.8833 0.5226 0.5179 8.9063 0.5344 0.5372 8.9390 0.5245 0.5233 8.8855 0.5233 0.5243 8.9481 0.5326 0.5260 0.5283 0.5195 0.5263 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 1.0000 -0.8897 0.4631 0.4564 -0.8971 0.4712 -0.8888 0.4669 0.4720 0.4683 -0.9078 0.4670 -0.9421 0.4605 -0.8915 0.4735 0.4785 -0.9274 0.5081 0.5054 -0.9392 0.4685 0.4653 -0.8962 0.4714 0.5037 -0.9383 0.4587 0.4617 -0.8833 0.4774 0.4821 -0.9063 0.4656 0.4628 -0.9390 0.4755 0.4767 -0.8855 0.4767 0.4757 -0.9481 0.4674 0.4740 0.4717 0.4805 0.4737 1.7071 0.7699 0.8112 1.6976 0.7626 1.6658 0.7698 0.8036 0.7914 1.6458 0.8045 1.6064 0.8102 1.7045 0.7985 0.7936 1.6384 0.7672 0.7722 1.6281 0.8062 0.8073 1.6953 0.7627 0.7741 1.6115 0.8098 0.8055 1.7168 0.7574 0.7830 1.6438 0.8042 0.7704 1.6641 0.7963 0.8024 1.7143 0.7581 0.7936 1.6396 0.8111 0.7598 0.8057 0.7900 0.7605 1.7071 0.7699 0.8112 1.6976 0.7626 1.6658 0.7698 0.8036 0.7914 1.6458 0.8045 1.6064 0.8102 1.7045 0.7985 0.7936 1.6384 0.7672 0.7722 1.6281 0.8062 0.8073 1.6953 0.7627 0.7741 1.6115 0.8098 0.8055 1.7168 0.7574 0.7830 1.6438 0.8042 0.7704 1.6641 0.7963 0.8024 1.7143 0.7581 0.7936 1.6396 0.8111 0.7598 0.8057 0.7900 0.7605 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1118 0.1551 0.7584 0.6443 0.7711 0.6923 0.1192 0.7612 0.6189 0.1359 0.1396 0.7631 0.7110 0.1623 0.1806 0.6664 0.1795 0.6822 0.1893 0.1275 0.6323 0.1545 0.7596 0.6365 0.5139 0.5416 0.5213 0.2477 0.2248 0.6552 0.6665 0.2493 0.1468 0.7608 0.1124 0.6951 0.6937 0.7563 0.6575 0.1263 0.1402 0.1220 0.6761 0.7716 0.1679 0.6359 0.6210 0.7567 0.6493 0.1433 0.6176 0.6350 0 27 0 35 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 10 3 21 5 6 5 8 5 14 7 25 9 10 9 36 11 12 11 41 12 37 13 14 13 15 13 45 15 22 16 17 16 18 16 24 17 40 18 34 19 20 19 21 19 24 20 22 22 23 22 26 25 26 25 27 28 29 28 30 28 32 28 39 30 34 31 32 31 33 31 43 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020712830 -1144.674937942491 -1.31337 0.09722 -1.21616 1.02626 0.21371 1.23997 2.11074 -0.23702 1.87372 2.55487 6.49397 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.74,1.5037,2.2239;3.6438,2.916,.0799;-2.5518,-1.7972,-.28;3.2809,.3903,1.8979;4.0666,.1764,2.4117;-.0565,-3.4195,-1.9023;.852,-3.2715,-1.6191;2.5093,.1961,2.4921;-.3037,-2.5882,-2.3355;3.073,2.9149,.8554;3.2297,2.0414,1.2753;-2.9816,-1.1145,-.8272;-3.0042,-.3105,-.2727;-1.4371,-3.1136,.4042;-.9552,-3.2995,-.4382;-.108,-2.8637,1.4468;1.1421,.0901,-1.3516;.2595,-.2679,-1.7723;.9366,.9209,-.7855;2.4039,-1.5158,.1137;1.7965,-2.0016,.7161;2.8592,-.8789,.7063;.7298,-2.6745,1.9306;1.0403,-3.5223,2.2635;1.608,-.6171,-.7533;1.1278,-.2638,3.3427;.9411,-1.1316,2.9412;.4286,.3182,2.9937;-1.6787,2.8433,-1.3019;-1.9013,3.7792,-1.2583;-.783,2.768,-.913;-1.5494,1.6024,-3.7753;-1.6116,2.1225,-2.9489;-2.4584,1.5235,-4.0794;.6543,2.1828,-.0049;.2041,1.9354,.8369;1.5317,2.5604,.2645;-2.8989,1.2603,.5961;-3.7349,1.6353,.8919;-2.5623,1.8737,-.0937;-.9385,-.6974,-2.4956;-1.7096,-.818,-1.8804;-.8683,2.3062,2.7401;-1.1711,.0785,-3.0631;-1.5906,1.3578,1.7514;-1.9056,-3.9274,.6186; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1473.7163316341 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.369e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-.74,1.5037,2.2239;3.6438,2.916,.0799;-2.5518,-1.7972,-.28;3.2809,.3903,1.8979;4.0666,.1764,2.4117;-.0565,-3.4195,-1.9023;.852,-3.2715,-1.6191;2.5093,.1961,2.4921;-.3037,-2.5882,-2.3355;3.073,2.9149,.8554;3.2297,2.0414,1.2753;-2.9816,-1.1145,-.8272;-3.0042,-.3105,-.2727;-1.4371,-3.1136,.4042;-.9552,-3.2995,-.4382;-.108,-2.8637,1.4468;1.1421,.0901,-1.3516;.2595,-.2679,-1.7723;.9366,.9209,-.7855;2.4039,-1.5158,.1137;1.7965,-2.0016,.7161;2.8592,-.8789,.7063;.7298,-2.6745,1.9306;1.0403,-3.5223,2.2635;1.608,-.6171,-.7533;1.1278,-.2638,3.3427;.9411,-1.1316,2.9412;.4286,.3182,2.9937;-1.6787,2.8433,-1.3019;-1.9013,3.7792,-1.2583;-.783,2.768,-.913;-1.5494,1.6024,-3.7753;-1.6116,2.1225,-2.9489;-2.4584,1.5235,-4.0794;.6543,2.1828,-.0049;.2041,1.9354,.8369;1.5317,2.5604,.2645;-2.8989,1.2603,.5961;-3.7349,1.6353,.8919;-2.5623,1.8737,-.0937;-.9385,-.6974,-2.4956;-1.7096,-.818,-1.8804;-.8683,2.3062,2.7401;-1.1711,.0785,-3.0631;-1.5906,1.3578,1.7514;-1.9056,-3.9274,.6186; 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 3248 GEPOL Volume 1716.9791 GEPOL Surface-area 1322.4380 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.80131484 1473.71633163 -2618.51764647 -4497.41297254 1878.89532607 -0.16847948 -2282.23535043 1137.43403559 2.00647710 74.999915180495 74.999915180495 149.999830360991 -75.199341395782 -6.720490378052 -81.919831773835 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.1795 -530.6702 -530.6312 -530.5709 -530.5399 -530.4783 -530.4392 -530.4360 -530.4338 -530.2825 -530.2580 -530.2315 -530.2284 -529.9997 -529.9192 -31.6642 -30.8822 -30.7576 -30.6553 -30.5362 -30.4874 -30.4067 -30.3181 -30.2609 -30.0985 -30.0080 -29.9371 -29.8307 -29.7035 -29.5744 -17.1699 -17.0301 -16.7189 -16.4357 -16.3877 -16.3666 -16.2617 -16.2337 -16.1466 -16.0810 -16.0235 -16.0166 -15.9275 -15.8703 -15.8156 -15.7870 -13.7839 -13.4622 -13.3800 -13.2055 -12.9816 -12.9689 -12.7426 -12.5194 -12.3378 -12.3131 -12.1798 -12.0357 -11.8851 -11.7444 -11.4531 -10.5599 -10.5391 -10.4488 -10.3667 -10.3464 -10.3260 -10.3109 -10.2414 -10.2308 -10.1507 -10.0696 -10.0663 -9.9280 -9.8993 2.4664 3.2565 3.5314 3.9861 4.4595 4.6224 4.7945 4.8683 5.1336 5.7081 6.0508 6.3929 6.6634 6.8741 7.6949 7.8859 7.9428 8.0763 8.5794 8.6437 8.7343 9.0476 9.1112 9.3068 9.4181 9.5541 9.7431 9.8057 9.9580 10.4899 10.7072 20.9352 21.4986 21.6782 22.2731 22.4616 22.7748 22.9342 23.1621 23.2019 23.5143 23.6204 23.7061 23.9012 24.2112 24.6215 24.9388 25.1177 25.1490 25.2838 25.6085 25.6590 25.9683 26.0736 26.2784 26.5343 26.7385 26.7901 27.0140 27.2048 27.2625 27.5996 27.7085 27.8304 27.9936 28.3789 28.6358 28.7639 29.2931 29.6296 29.8542 30.0951 30.4619 30.5921 30.6393 30.9879 31.2632 31.4577 31.6794 31.8229 31.8638 32.1894 32.4189 32.5229 32.7076 32.7692 32.9216 33.0781 33.4938 33.5581 33.7674 34.2027 34.3278 34.5325 34.8609 35.0587 35.3562 35.6316 35.9346 37.1729 37.6950 38.7115 38.9052 39.2500 39.5597 40.1691 40.5042 45.8980 46.9398 47.1087 47.1814 47.3174 47.7255 47.8453 47.8880 47.9334 47.9415 47.9820 48.0766 48.1193 48.1593 48.1968 48.2286 48.2471 48.3081 48.3239 48.3384 48.3799 48.3947 48.4496 48.4862 48.5152 48.5748 48.6387 48.6460 48.6875 48.7169 48.8288 48.9139 48.9578 48.9622 49.0403 49.2300 49.3026 49.7692 50.2248 50.3900 50.6863 50.8126 51.6020 51.7974 52.0622 52.3278 52.5785 53.0159 53.2592 53.3015 53.4345 53.7114 53.9263 54.1850 54.6210 54.8882 55.1502 55.3719 55.4071 66.1616 67.4882 68.1667 68.3598 68.4691 68.8359 69.1511 69.4021 69.6773 70.2753 70.4818 70.7210 71.8766 72.2893 72.5522 72.7696 73.4621 73.9462 74.1404 74.2914 74.3544 74.5999 74.8433 75.0229 75.1691 75.3114 75.7935 75.9450 76.1619 78.6412 79.1497 686.3085 687.7638 689.0666 690.2153 691.2822 692.3935 693.3571 694.3678 694.6272 694.9819 695.4014 696.3448 696.9784 697.2633 699.0286 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 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 H -0.889683 0.463134 0.456391 -0.897062 0.471244 -0.888772 0.466911 0.471957 0.468265 -0.907756 0.466984 -0.942090 0.460530 -0.891536 0.473530 0.478518 -0.927429 0.508125 0.505433 -0.939173 0.468468 0.465303 -0.896194 0.471404 0.503720 -0.938259 0.458743 0.461729 -0.883314 0.477383 0.482096 -0.906332 0.465620 0.462773 -0.939004 0.475487 0.476741 -0.885462 0.476673 0.475739 -0.948150 0.467442 0.473963 0.471697 0.480531 0.473682 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 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 H 8.8897 0.5369 0.5436 8.8971 0.5288 8.8888 0.5331 0.5280 0.5317 8.9078 0.5330 8.9421 0.5395 8.8915 0.5265 0.5215 8.9274 0.4919 0.4946 8.9392 0.5315 0.5347 8.8962 0.5286 0.4963 8.9383 0.5413 0.5383 8.8833 0.5226 0.5179 8.9063 0.5344 0.5372 8.9390 0.5245 0.5233 8.8855 0.5233 0.5243 8.9481 0.5326 0.5260 0.5283 0.5195 0.5263 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 1.0000 -0.8897 0.4631 0.4564 -0.8971 0.4712 -0.8888 0.4669 0.4720 0.4683 -0.9078 0.4670 -0.9421 0.4605 -0.8915 0.4735 0.4785 -0.9274 0.5081 0.5054 -0.9392 0.4685 0.4653 -0.8962 0.4714 0.5037 -0.9383 0.4587 0.4617 -0.8833 0.4774 0.4821 -0.9063 0.4656 0.4628 -0.9390 0.4755 0.4767 -0.8855 0.4767 0.4757 -0.9481 0.4674 0.4740 0.4717 0.4805 0.4737 1.7071 0.7699 0.8112 1.6976 0.7626 1.6657 0.7698 0.8036 0.7914 1.6458 0.8045 1.6064 0.8102 1.7045 0.7985 0.7936 1.6384 0.7672 0.7722 1.6281 0.8062 0.8073 1.6953 0.7627 0.7740 1.6115 0.8098 0.8055 1.7168 0.7574 0.7830 1.6438 0.8042 0.7704 1.6641 0.7963 0.8024 1.7143 0.7581 0.7936 1.6395 0.8111 0.7598 0.8057 0.7900 0.7605 1.7071 0.7699 0.8112 1.6976 0.7626 1.6657 0.7698 0.8036 0.7914 1.6458 0.8045 1.6064 0.8102 1.7045 0.7985 0.7936 1.6384 0.7672 0.7722 1.6281 0.8062 0.8073 1.6953 0.7627 0.7740 1.6115 0.8098 0.8055 1.7168 0.7574 0.7830 1.6438 0.8042 0.7704 1.6641 0.7963 0.8024 1.7143 0.7581 0.7936 1.6395 0.8111 0.7598 0.8057 0.7900 0.7605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1118 0.1551 0.7584 0.6443 0.7711 0.6923 0.1192 0.7612 0.6189 0.1359 0.1396 0.7631 0.7110 0.1623 0.1806 0.6664 0.1795 0.6822 0.1893 0.1275 0.6324 0.1545 0.7596 0.6365 0.5139 0.5416 0.5213 0.2477 0.2248 0.6552 0.6665 0.2493 0.1468 0.7608 0.1124 0.6951 0.6936 0.7563 0.6575 0.1263 0.1402 0.1219 0.6761 0.7716 0.1679 0.6360 0.6210 0.7567 0.6493 0.1433 0.6176 0.6350 0 27 0 35 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 10 3 21 5 6 5 8 5 14 7 25 9 10 9 36 11 12 11 41 12 37 13 14 13 15 13 45 15 22 16 17 16 18 16 24 17 40 18 34 19 20 19 21 19 24 20 22 22 23 22 26 25 26 25 27 28 29 28 30 28 32 28 39 30 34 31 32 31 33 31 43 34 35 34 36 37 38 37 39 37 44 40 41 40 43 -0.020712830 -1144.674953175188 -1.31337 0.09719 -1.21618 1.02626 0.21387 1.24012 2.11074 -0.23694 1.87380 2.55502 6.49435