Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0789,-2.0452,.3112;-1.6838,-.9644,.986;-1.1726,-3.1963,1.1078;-1.8055,-2.2781,-.8761;.3057,-1.6926,.0456;.7886,-2.4176,-.3651;.0015,2.007,1.1866;3.3483,1.6909,-.2133;-1.9278,-.4394,-2.4069;-.1085,.9919,2.6769;.7363,.515,2.5252;3.3579,1.3062,-1.9495;3.2749,2.1873,-2.3276;-.769,.3894,2.3166;2.4387,.9701,-1.9306;3.2106,1.9067,.734;2.3747,2.3862,.7407;.0477,2.4833,.3314;.3697,1.81,-.3014;-1.7412,.4711,-2.6597;-2.0984,1.003,-1.9153;-2.5472,1.8837,-.4363;-1.6589,2.1917,-.1545;-2.7153,1.1233,.1293;.7665,.5174,-1.5452;-.062,.5392,-2.073;.666,-.2748,-.9781;2.163,-.3671,1.9183;1.6492,-.8414,1.2474;2.571,.3894,1.447; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.5301634124 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 2.147e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0789,-2.0452,.3112;-1.6838,-.9644,.986;-1.1726,-3.1963,1.1078;-1.8055,-2.2781,-.8761;.3057,-1.6926,.0456;.7886,-2.4176,-.3651;.0015,2.007,1.1866;3.3483,1.6909,-.2133;-1.9278,-.4394,-2.4069;-.1085,.9919,2.6769;.7363,.515,2.5252;3.3579,1.3062,-1.9495;3.2749,2.1873,-2.3276;-.769,.3894,2.3166;2.4387,.9701,-1.9306;3.2106,1.9067,.734;2.3747,2.3862,.7407;.0477,2.4833,.3314;.3697,1.81,-.3014;-1.7412,.4711,-2.6597;-2.0984,1.003,-1.9153;-2.5472,1.8837,-.4363;-1.6589,2.1917,-.1545;-2.7153,1.1233,.1293;.7665,.5174,-1.5452;-.062,.5392,-2.073;.666,-.2748,-.9781;2.163,-.3671,1.9183;1.6492,-.8414,1.2474;2.571,.3894,1.447; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2146 GEPOL Volume 1380.0150 GEPOL Surface-area 1003.9764 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1010.15164228 1055.53016341 -2065.68180569 -3519.46889919 1453.78709350 -0.12386500 -2014.08528097 1003.93363869 2.00619364 60.999950483732 60.999950483732 121.999900967464 -64.218310111316 -5.524536048908 -69.742846160223 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4488 -681.2054 -681.1352 -530.0674 -530.0545 -530.0251 -530.0023 -529.9877 -529.9487 -529.9254 -529.8418 -529.7957 -191.6483 -35.2268 -33.9849 -33.8140 -30.4057 -30.2132 -30.1063 -29.9596 -29.8438 -29.7593 -29.6540 -29.4389 -29.3368 -17.0171 -16.0056 -15.8817 -15.8315 -15.7304 -15.7098 -15.6687 -15.6272 -15.5487 -15.4955 -14.8245 -14.7293 -13.1952 -12.8712 -12.6517 -12.5891 -12.4771 -12.4528 -12.3896 -12.2637 -12.1503 -12.0177 -11.8562 -11.6112 -11.5704 -11.1627 -10.7301 -10.0499 -9.9583 -9.9134 -9.8752 -9.8581 -9.8307 -9.7609 -9.6958 -9.6870 2.7072 4.0020 4.4064 4.4240 5.2682 5.8685 6.1318 6.5445 7.1626 7.5213 7.8787 8.2239 8.5551 8.6348 8.9341 9.2015 9.4120 9.4699 9.6160 9.7272 10.8472 12.8312 13.4691 13.8197 15.2372 22.1787 22.7281 23.1589 23.4348 23.5351 24.0751 24.2694 24.4351 24.9198 25.4648 25.7752 25.9269 26.1615 26.2674 26.5106 26.6992 27.0790 27.3988 27.8003 27.8667 28.0952 28.6086 28.7162 28.7837 29.4370 29.8882 29.9309 30.6095 30.7121 30.8467 31.1706 31.4229 31.6748 32.0579 32.1299 32.3973 32.5019 32.6456 32.9866 33.2547 33.4019 33.8655 34.0841 34.4085 34.8550 35.1268 35.4088 35.5854 36.6671 36.9032 37.4706 37.8029 38.1494 38.9239 39.0053 39.9582 40.2742 40.8687 41.6529 42.1338 43.3974 45.2289 46.5464 47.0224 47.3849 48.0393 48.1605 48.1979 48.2923 48.3370 48.5159 48.5296 48.6503 48.7365 48.7567 48.8093 48.8748 48.9993 49.0333 49.0757 49.1626 49.2044 49.3240 49.3614 49.3916 49.4753 49.5508 49.6442 49.9424 49.9885 50.1327 50.7139 51.2036 51.5840 52.4758 53.3310 53.6789 54.0229 54.4858 54.6266 54.8444 55.4534 56.8150 57.2229 63.1417 66.0173 67.0558 67.4342 67.5670 67.7188 68.5747 68.7518 69.0592 69.9073 70.4556 71.2103 72.2382 73.4475 73.7125 74.0772 74.2951 74.6025 74.6733 74.8439 74.9705 75.8902 84.7648 87.3993 89.0658 89.3875 271.1206 687.4690 689.7134 691.0458 693.4653 694.0132 694.5200 695.6019 696.0619 696.9575 890.3720 890.9664 898.6756 -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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.684897 -0.416343 -0.414489 -0.421489 -0.758383 0.475500 0.446551 0.452313 0.453555 -0.926612 0.448421 -0.910742 0.458606 0.451092 0.465439 -0.919420 0.440094 -0.941473 0.448456 -0.917233 0.454174 -0.913411 0.451915 0.452674 -0.936214 0.457429 0.474498 -0.941887 0.452536 0.449544 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3151 9.4163 9.4145 9.4215 8.7584 0.5245 0.5534 0.5477 0.5464 8.9266 0.5516 8.9107 0.5414 0.5489 0.5346 8.9194 0.5599 8.9415 0.5515 8.9172 0.5458 8.9134 0.5481 0.5473 8.9362 0.5426 0.5255 8.9419 0.5475 0.5505 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6849 -0.4163 -0.4145 -0.4215 -0.7584 0.4755 0.4466 0.4523 0.4536 -0.9266 0.4484 -0.9107 0.4586 0.4511 0.4654 -0.9194 0.4401 -0.9415 0.4485 -0.9172 0.4542 -0.9134 0.4519 0.4527 -0.9362 0.4574 0.4745 -0.9419 0.4525 0.4495 3.6843 0.9856 0.9795 0.9738 1.8959 0.7526 0.8302 0.8239 0.7924 1.6118 0.8283 1.6343 0.7742 0.8035 0.8054 1.6167 0.8120 1.6108 0.8256 1.6252 0.8210 1.6269 0.8246 0.7897 1.6503 0.8185 0.7953 1.5950 0.8108 0.8264 3.6843 0.9856 0.9795 0.9738 1.8959 0.7526 0.8302 0.8239 0.7924 1.6118 0.8283 1.6343 0.7742 0.8035 0.8054 1.6167 0.8120 1.6108 0.8256 1.6252 0.8210 1.6269 0.8246 0.7897 1.6503 0.8185 0.7953 1.5950 0.8108 0.8264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8688 0.9476 0.9075 0.8911 0.7444 0.1270 0.1534 0.6742 0.1545 0.6709 0.7587 0.6706 0.7438 0.1591 0.7753 0.6759 0.1267 0.7539 0.1511 0.6789 0.1538 0.1380 0.6681 0.1566 0.1532 0.6697 0.7653 0.6599 0.6589 0.7159 0.6750 0 1 0 2 0 3 0 4 4 5 4 26 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 27 11 12 11 14 14 24 15 16 15 29 17 18 17 22 18 24 19 20 19 25 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013205349 -1010.058553891705 13.86143 -13.32953 0.53190 20.64253 -20.46986 0.17267 -4.76633 2.98499 -1.78134 1.86706 4.74568 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0793,-2.0487,.3126;-1.6894,-.9687,.9862;-1.1673,-3.1977,1.1123;-1.8042,-2.2873,-.8737;.3029,-1.69,.047;.7897,-2.4128,-.3633;.0099,2.005,1.187;3.3473,1.6869,-.2116;-1.9261,-.436,-2.4068;-.1111,.9912,2.6756;.7325,.5124,2.5235;3.3559,1.3032,-1.9508;3.2869,2.1845,-2.3316;-.7735,.3897,2.3168;2.4323,.979,-1.9344;3.2111,1.9057,.7349;2.3776,2.3901,.7386;.0457,2.4823,.3316;.3727,1.8135,-.3036;-1.7411,.4746,-2.6603;-2.0974,1.0048,-1.9143;-2.5495,1.8826,-.435;-1.6622,2.1926,-.1535;-2.7146,1.1225,.1318;.7677,.5197,-1.5437;-.0594,.5389,-2.0732;.6686,-.2736,-.9786;2.1592,-.3667,1.9173;1.6466,-.8405,1.2448;2.5698,.3887,1.4462; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.4143383796 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 2.146e-02 Time for diagonalization 0.014 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 0.030 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0793,-2.0487,.3126;-1.6894,-.9687,.9862;-1.1673,-3.1977,1.1123;-1.8042,-2.2873,-.8737;.3029,-1.69,.047;.7897,-2.4128,-.3633;.0099,2.005,1.187;3.3473,1.6869,-.2116;-1.9261,-.436,-2.4068;-.1111,.9912,2.6756;.7325,.5124,2.5235;3.3559,1.3032,-1.9508;3.2869,2.1845,-2.3316;-.7735,.3897,2.3168;2.4323,.979,-1.9344;3.2111,1.9057,.7349;2.3776,2.3901,.7386;.0457,2.4823,.3316;.3727,1.8135,-.3036;-1.7411,.4746,-2.6603;-2.0974,1.0048,-1.9143;-2.5495,1.8826,-.435;-1.6622,2.1926,-.1535;-2.7146,1.1225,.1318;.7677,.5197,-1.5437;-.0594,.5389,-2.0732;.6686,-.2736,-.9786;2.1592,-.3667,1.9173;1.6466,-.8405,1.2448;2.5698,.3887,1.4462; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2144 GEPOL Volume 1380.1118 GEPOL Surface-area 1004.0568 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.15157203 1055.41433838 -2065.56591041 -3519.25152154 1453.68561113 -0.12401478 -2014.08621059 1003.93463856 2.00619257 60.999959776922 60.999959776922 121.999919553844 -64.218618286016 -5.524576537655 -69.743194823671 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4339 -681.2038 -681.1333 -530.0581 -530.0544 -530.0246 -530.0085 -529.9874 -529.9538 -529.9238 -529.8322 -529.7950 -191.6429 -35.2219 -33.9761 -33.8166 -30.4066 -30.2112 -30.1049 -29.9629 -29.8423 -29.7593 -29.6527 -29.4402 -29.3345 -17.0152 -16.0056 -15.8806 -15.8263 -15.7305 -15.7044 -15.6657 -15.6253 -15.5457 -15.4975 -14.8236 -14.7251 -13.1931 -12.8703 -12.6476 -12.5945 -12.4779 -12.4524 -12.3868 -12.2578 -12.1524 -12.0167 -11.8523 -11.6089 -11.5680 -11.1603 -10.7293 -10.0519 -9.9582 -9.9164 -9.8741 -9.8562 -9.8317 -9.7612 -9.6882 -9.6858 2.7074 3.9979 4.4063 4.4209 5.2607 5.8682 6.1318 6.5485 7.1636 7.5194 7.8811 8.2278 8.5543 8.6361 8.9356 9.2170 9.4100 9.4674 9.6239 9.7264 10.8331 12.8389 13.4790 13.8267 15.2447 22.1712 22.7269 23.1567 23.4396 23.5332 24.0783 24.2697 24.4389 24.9218 25.4636 25.7649 25.9254 26.1611 26.2671 26.5124 26.7048 27.0793 27.3956 27.8053 27.8745 28.0938 28.6084 28.7241 28.7949 29.4488 29.8909 29.9365 30.6019 30.7083 30.8608 31.1661 31.4229 31.6709 32.0588 32.1219 32.4038 32.5035 32.6414 32.9876 33.2557 33.4115 33.8791 34.0872 34.3863 34.8443 35.1141 35.4140 35.5706 36.6707 36.9061 37.4660 37.8014 38.1275 38.9224 39.0064 39.9597 40.2399 40.8755 41.6115 42.1167 43.3928 45.2387 46.5465 47.0181 47.4020 48.0384 48.1536 48.1972 48.2885 48.3359 48.5173 48.5328 48.6508 48.7302 48.7571 48.8082 48.8768 48.9987 49.0370 49.0685 49.1649 49.2027 49.3279 49.3609 49.3958 49.4749 49.5460 49.6485 49.9375 49.9937 50.1408 50.7172 51.2127 51.5813 52.4724 53.3222 53.6752 54.0178 54.4841 54.6302 54.8560 55.4625 56.8204 57.2065 63.1667 66.0202 67.0723 67.4273 67.5616 67.7139 68.5753 68.7955 69.0573 69.9004 70.4644 71.2307 72.2591 73.4444 73.7230 74.0715 74.2908 74.5821 74.6662 74.8383 75.0045 75.8898 84.7858 87.4169 89.0755 89.3809 271.1435 687.4701 689.7131 691.0487 693.4526 694.0176 694.5333 695.6119 696.0669 696.9607 890.3722 890.9752 898.6788 -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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.684237 -0.417165 -0.414257 -0.421008 -0.757901 0.475530 0.446447 0.452257 0.453515 -0.926622 0.448602 -0.911209 0.458448 0.450991 0.465575 -0.919042 0.440210 -0.941908 0.448606 -0.917089 0.454088 -0.913422 0.452009 0.452588 -0.935711 0.457479 0.474489 -0.941960 0.452635 0.449588 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3158 9.4172 9.4143 9.4210 8.7579 0.5245 0.5536 0.5477 0.5465 8.9266 0.5514 8.9112 0.5416 0.5490 0.5344 8.9190 0.5598 8.9419 0.5514 8.9171 0.5459 8.9134 0.5480 0.5474 8.9357 0.5425 0.5255 8.9420 0.5474 0.5504 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6842 -0.4172 -0.4143 -0.4210 -0.7579 0.4755 0.4464 0.4523 0.4535 -0.9266 0.4486 -0.9112 0.4584 0.4510 0.4656 -0.9190 0.4402 -0.9419 0.4486 -0.9171 0.4541 -0.9134 0.4520 0.4526 -0.9357 0.4575 0.4745 -0.9420 0.4526 0.4496 3.6852 0.9843 0.9797 0.9743 1.8965 0.7525 0.8303 0.8239 0.7922 1.6118 0.8281 1.6334 0.7743 0.8035 0.8052 1.6172 0.8117 1.6101 0.8254 1.6252 0.8211 1.6270 0.8245 0.7898 1.6510 0.8184 0.7953 1.5951 0.8107 0.8264 3.6852 0.9843 0.9797 0.9743 1.8965 0.7525 0.8303 0.8239 0.7922 1.6118 0.8281 1.6334 0.7743 0.8035 0.8052 1.6172 0.8117 1.6101 0.8254 1.6252 0.8211 1.6270 0.8245 0.7898 1.6510 0.8184 0.7953 1.5951 0.8107 0.8264 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8678 0.9478 0.9087 0.8919 0.7443 0.1268 0.1535 0.6740 0.1542 0.6712 0.7592 0.6701 0.7442 0.1595 0.7754 0.6753 0.1272 0.7542 0.1510 0.6789 0.1537 0.1379 0.6681 0.1563 0.1533 0.6699 0.7653 0.6602 0.6591 0.7155 0.6750 0 1 0 2 0 3 0 4 4 5 4 26 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 27 11 12 11 14 14 24 15 16 15 29 17 18 17 22 18 24 19 20 19 25 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013202199 -1010.058545956945 13.88360 -13.31964 0.56395 20.68911 -20.50245 0.18667 -4.79122 2.99764 -1.79358 1.88939 4.80246 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0798,-2.0532,.3153;-1.696,-.9742,.9877;-1.1611,-3.1997,1.1187;-1.8032,-2.2986,-.8693;.2997,-1.6871,.0487;.7908,-2.407,-.3616;.0056,2.0047,1.1866;3.3479,1.6856,-.2113;-1.9248,-.4318,-2.4073;-.1143,.9896,2.6731;.7288,.5099,2.52;3.3564,1.3028,-1.9543;3.2912,2.1834,-2.3373;-.778,.3891,2.3149;2.4321,.9802,-1.936;3.2129,1.904,.7351;2.3811,2.3919,.7371;.0499,2.4825,.3317;.3744,1.8119,-.3032;-1.7397,.4789,-2.6604;-2.0966,1.0072,-1.9131;-2.5492,1.8826,-.4329;-1.6618,2.1919,-.1514;-2.7131,1.1222,.1341;.7718,.5226,-1.5443;-.0556,.5442,-2.0728;.6701,-.2695,-.9784;2.1548,-.3668,1.9154;1.6418,-.84,1.2426;2.5653,.3886,1.4442; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.1904705048 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 2.145e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0798,-2.0532,.3153;-1.696,-.9742,.9877;-1.1611,-3.1997,1.1187;-1.8032,-2.2986,-.8693;.2997,-1.6871,.0487;.7908,-2.407,-.3616;.0056,2.0047,1.1866;3.3479,1.6856,-.2113;-1.9248,-.4318,-2.4073;-.1143,.9896,2.6731;.7288,.5099,2.52;3.3564,1.3028,-1.9543;3.2912,2.1834,-2.3373;-.778,.3891,2.3149;2.4321,.9802,-1.936;3.2129,1.904,.7351;2.3811,2.3919,.7371;.0499,2.4825,.3317;.3744,1.8119,-.3032;-1.7397,.4789,-2.6604;-2.0966,1.0072,-1.9131;-2.5492,1.8826,-.4329;-1.6618,2.1919,-.1514;-2.7131,1.1222,.1341;.7718,.5226,-1.5443;-.0556,.5442,-2.0728;.6701,-.2695,-.9784;2.1548,-.3668,1.9154;1.6418,-.84,1.2426;2.5653,.3886,1.4442; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2146 GEPOL Volume 1380.0644 GEPOL Surface-area 1004.2033 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15150851 1055.19047050 -2065.34197902 -3518.79302136 1453.45104234 -0.12419582 -2014.08693967 1003.93543115 2.00619171 60.999974997453 60.999974997453 121.999949994907 -64.218682683991 -5.524562584226 -69.743245268217 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4239 -681.2041 -681.1320 -530.0600 -530.0498 -530.0262 -530.0187 -529.9869 -529.9585 -529.9223 -529.8289 -529.7947 -191.6382 -35.2169 -33.9672 -33.8195 -30.4092 -30.2101 -30.1040 -29.9670 -29.8422 -29.7596 -29.6537 -29.4422 -29.3346 -17.0136 -16.0101 -15.8789 -15.8218 -15.7306 -15.6995 -15.6638 -15.6261 -15.5445 -15.5000 -14.8226 -14.7210 -13.1932 -12.8716 -12.6446 -12.5945 -12.4782 -12.4531 -12.3837 -12.2574 -12.1568 -12.0188 -11.8452 -11.6069 -11.5648 -11.1582 -10.7289 -10.0550 -9.9624 -9.9179 -9.8726 -9.8553 -9.8327 -9.7624 -9.6902 -9.6849 2.7048 3.9945 4.4054 4.4181 5.2594 5.8695 6.1261 6.5548 7.1636 7.5162 7.8763 8.2285 8.5500 8.6344 8.9341 9.2246 9.4065 9.4614 9.6286 9.7242 10.8258 12.8434 13.4896 13.8332 15.2506 22.1687 22.7182 23.1620 23.4385 23.5388 24.0720 24.2712 24.4417 24.9208 25.4648 25.7569 25.9241 26.1660 26.2665 26.5138 26.7057 27.0831 27.3930 27.8105 27.8821 28.0901 28.6161 28.7278 28.8041 29.4545 29.8882 29.9416 30.6056 30.7115 30.8719 31.1676 31.4175 31.6692 32.0611 32.1146 32.4156 32.5062 32.6378 32.9935 33.2550 33.4135 33.8838 34.0902 34.3734 34.8358 35.1099 35.4205 35.5650 36.6742 36.8952 37.4573 37.8020 38.1131 38.9134 39.0063 39.9757 40.2658 40.8648 41.5733 42.1217 43.4043 45.2420 46.5413 47.0127 47.4167 48.0418 48.1464 48.1962 48.2836 48.3337 48.5202 48.5361 48.6519 48.7261 48.7574 48.8093 48.8786 49.0019 49.0383 49.0716 49.1659 49.2016 49.3333 49.3602 49.3952 49.4726 49.5499 49.6501 49.9382 49.9851 50.1278 50.7162 51.2128 51.5741 52.4582 53.3236 53.6728 54.0071 54.4898 54.6267 54.8543 55.4758 56.8290 57.1924 63.1888 66.0193 67.0865 67.4172 67.5529 67.7127 68.5896 68.8208 69.0518 69.8964 70.4800 71.2216 72.2700 73.4515 73.7019 74.0799 74.3112 74.5601 74.6579 74.8458 74.9953 75.8783 84.8024 87.4267 89.0858 89.3698 271.1598 687.4632 689.7175 691.0531 693.4452 694.0234 694.5306 695.6064 696.0849 696.9593 890.3645 890.9833 898.6769 -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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.683854 -0.418317 -0.414035 -0.420420 -0.757447 0.475563 0.446359 0.452088 0.453492 -0.926738 0.448638 -0.911795 0.458324 0.450942 0.465717 -0.918700 0.440238 -0.942162 0.448588 -0.916872 0.454094 -0.913047 0.451828 0.452588 -0.935134 0.457628 0.474468 -0.942100 0.452787 0.449573 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3161 9.4183 9.4140 9.4204 8.7574 0.5244 0.5536 0.5479 0.5465 8.9267 0.5514 8.9118 0.5417 0.5491 0.5343 8.9187 0.5598 8.9422 0.5514 8.9169 0.5459 8.9130 0.5482 0.5474 8.9351 0.5424 0.5255 8.9421 0.5472 0.5504 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6839 -0.4183 -0.4140 -0.4204 -0.7574 0.4756 0.4464 0.4521 0.4535 -0.9267 0.4486 -0.9118 0.4583 0.4509 0.4657 -0.9187 0.4402 -0.9422 0.4486 -0.9169 0.4541 -0.9130 0.4518 0.4526 -0.9351 0.4576 0.4745 -0.9421 0.4528 0.4496 3.6858 0.9827 0.9800 0.9749 1.8972 0.7524 0.8304 0.8240 0.7918 1.6117 0.8281 1.6324 0.7745 0.8036 0.8051 1.6176 0.8117 1.6097 0.8254 1.6253 0.8211 1.6274 0.8246 0.7898 1.6519 0.8182 0.7953 1.5952 0.8107 0.8264 3.6858 0.9827 0.9800 0.9749 1.8972 0.7524 0.8304 0.8240 0.7918 1.6117 0.8281 1.6324 0.7745 0.8036 0.8051 1.6176 0.8117 1.6097 0.8254 1.6253 0.8211 1.6274 0.8246 0.7898 1.6519 0.8182 0.7953 1.5952 0.8107 0.8264 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8662 0.9481 0.9104 0.8926 0.7441 0.1264 0.1537 0.6740 0.1537 0.6719 0.7599 0.6696 0.7442 0.1599 0.7755 0.6747 0.1276 0.7542 0.1510 0.6788 0.1534 0.1380 0.6681 0.1559 0.1532 0.6703 0.7653 0.6605 0.6595 0.7149 0.6750 0 1 0 2 0 3 0 4 4 5 4 26 6 9 6 17 7 11 7 15 8 19 9 10 9 13 10 27 11 12 11 14 14 24 15 16 15 29 17 18 17 22 18 24 19 20 19 25 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013200980 -1010.058547558491 13.88011 -13.32322 0.55689 20.74147 -20.54660 0.19487 -4.82494 3.02199 -1.80295 1.89703 4.82187 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0798,-2.0532,.3153;-1.696,-.9742,.9877;-1.1611,-3.1997,1.1187;-1.8032,-2.2986,-.8693;.2997,-1.6871,.0487;.7908,-2.407,-.3616;.0056,2.0047,1.1866;3.3479,1.6856,-.2113;-1.9248,-.4318,-2.4073;-.1143,.9896,2.6731;.7288,.5099,2.52;3.3564,1.3028,-1.9543;3.2912,2.1834,-2.3373;-.778,.3891,2.3149;2.4321,.9802,-1.936;3.2129,1.904,.7351;2.3811,2.3919,.7371;.0499,2.4825,.3317;.3744,1.8119,-.3032;-1.7397,.4789,-2.6604;-2.0966,1.0072,-1.9131;-2.5492,1.8826,-.4329;-1.6618,2.1919,-.1514;-2.7131,1.1222,.1341;.7718,.5226,-1.5443;-.0556,.5442,-2.0728;.6701,-.2695,-.9784;2.1548,-.3668,1.9154;1.6418,-.84,1.2426;2.5653,.3886,1.4442; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.1904705048 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 2.145e-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 0.020 sec Total time needed 0.036 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0798,-2.0532,.3153;-1.696,-.9742,.9877;-1.1611,-3.1997,1.1187;-1.8032,-2.2986,-.8693;.2997,-1.6871,.0487;.7908,-2.407,-.3616;.0056,2.0047,1.1866;3.3479,1.6856,-.2113;-1.9248,-.4318,-2.4073;-.1143,.9896,2.6731;.7288,.5099,2.52;3.3564,1.3028,-1.9543;3.2912,2.1834,-2.3373;-.778,.3891,2.3149;2.4321,.9802,-1.936;3.2129,1.904,.7351;2.3811,2.3919,.7371;.0499,2.4825,.3317;.3744,1.8119,-.3032;-1.7397,.4789,-2.6604;-2.0966,1.0072,-1.9131;-2.5492,1.8826,-.4329;-1.6618,2.1919,-.1514;-2.7131,1.1222,.1341;.7718,.5226,-1.5443;-.0556,.5442,-2.0728;.6701,-.2695,-.9784;2.1548,-.3668,1.9154;1.6418,-.84,1.2426;2.5653,.3886,1.4442; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2146 GEPOL Volume 1380.0644 GEPOL Surface-area 1004.2033 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15152070 1055.19047050 -2065.34199120 -3518.79377694 1453.45178574 -0.12419599 -2014.08778261 1003.93626191 2.00619089 60.999974997576 60.999974997576 121.999949995152 -64.218704682401 -5.524563270567 -69.743267952968 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4273 -681.2039 -681.1317 -530.0598 -530.0509 -530.0278 -530.0165 -529.9867 -529.9584 -529.9226 -529.8307 -529.7956 -191.6388 -35.2173 -33.9678 -33.8196 -30.4093 -30.2103 -30.1041 -29.9670 -29.8426 -29.7599 -29.6540 -29.4425 -29.3348 -17.0138 -16.0101 -15.8791 -15.8220 -15.7307 -15.6994 -15.6639 -15.6263 -15.5447 -15.5001 -14.8229 -14.7214 -13.1933 -12.8717 -12.6450 -12.5947 -12.4785 -12.4533 -12.3839 -12.2576 -12.1572 -12.0191 -11.8452 -11.6072 -11.5650 -11.1585 -10.7291 -10.0551 -9.9626 -9.9182 -9.8726 -9.8553 -9.8331 -9.7626 -9.6904 -9.6851 2.7047 3.9943 4.4053 4.4180 5.2593 5.8694 6.1260 6.5547 7.1636 7.5162 7.8760 8.2284 8.5498 8.6343 8.9339 9.2245 9.4063 9.4613 9.6284 9.7241 10.8256 12.8431 13.4892 13.8329 15.2504 22.1686 22.7181 23.1619 23.4385 23.5388 24.0720 24.2711 24.4415 24.9206 25.4646 25.7566 25.9239 26.1658 26.2663 26.5136 26.7056 27.0831 27.3930 27.8103 27.8821 28.0899 28.6159 28.7277 28.8038 29.4543 29.8881 29.9415 30.6053 30.7113 30.8718 31.1673 31.4174 31.6690 32.0610 32.1145 32.4155 32.5062 32.6376 32.9935 33.2548 33.4134 33.8837 34.0901 34.3734 34.8357 35.1098 35.4204 35.5649 36.6741 36.8951 37.4573 37.8018 38.1130 38.9133 39.0062 39.9756 40.2657 40.8647 41.5731 42.1215 43.4042 45.2417 46.5411 47.0125 47.4165 48.0418 48.1463 48.1960 48.2834 48.3334 48.5200 48.5363 48.6516 48.7260 48.7573 48.8091 48.8783 49.0019 49.0381 49.0715 49.1657 49.2015 49.3332 49.3599 49.3949 49.4724 49.5497 49.6501 49.9381 49.9849 50.1275 50.7160 51.2127 51.5739 52.4580 53.3234 53.6728 54.0069 54.4895 54.6265 54.8542 55.4756 56.8289 57.1923 63.1885 66.0190 67.0863 67.4170 67.5525 67.7125 68.5895 68.8209 69.0516 69.8962 70.4798 71.2214 72.2697 73.4513 73.7017 74.0797 74.3111 74.5599 74.6578 74.8456 74.9951 75.8783 84.8021 87.4264 89.0854 89.3694 271.1593 687.4627 689.7170 691.0529 693.4451 694.0227 694.5302 695.6062 696.0846 696.9594 890.3629 890.9833 898.6760 -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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.683840 -0.418365 -0.414022 -0.420397 -0.757430 0.475560 0.446367 0.452078 0.453490 -0.926754 0.448644 -0.911829 0.458334 0.450943 0.465720 -0.918675 0.440227 -0.942200 0.448600 -0.916881 0.454103 -0.913035 0.451826 0.452587 -0.935077 0.457630 0.474456 -0.942117 0.452805 0.449574 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3162 9.4184 9.4140 9.4204 8.7574 0.5244 0.5536 0.5479 0.5465 8.9268 0.5514 8.9118 0.5417 0.5491 0.5343 8.9187 0.5598 8.9422 0.5514 8.9169 0.5459 8.9130 0.5482 0.5474 8.9351 0.5424 0.5255 8.9421 0.5472 0.5504 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6838 -0.4184 -0.4140 -0.4204 -0.7574 0.4756 0.4464 0.4521 0.4535 -0.9268 0.4486 -0.9118 0.4583 0.4509 0.4657 -0.9187 0.4402 -0.9422 0.4486 -0.9169 0.4541 -0.9130 0.4518 0.4526 -0.9351 0.4576 0.4745 -0.9421 0.4528 0.4496 3.6858 0.9826 0.9800 0.9749 1.8972 0.7524 0.8304 0.8240 0.7918 1.6116 0.8281 1.6323 0.7745 0.8036 0.8051 1.6176 0.8117 1.6097 0.8254 1.6253 0.8210 1.6275 0.8246 0.7898 1.6520 0.8182 0.7953 1.5951 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