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:-.6329,-1.0002,.5516;.5581,-1.0471,1.35;-.4666,-1.9458,-.4763;-1.6922,-1.3884,1.38;-.8898,.3187,.0446;-.3441,.5449,-.7447;-.8602,.2728,3.932;-.5828,1.7033,1.1531;1.1974,.2363,-2.177;-3.2641,.1767,-1.4146;-2.4917,.2911,-.8249;3.131,.1866,.5969;2.4253,-.2817,1.0585;-3.6811,-.6282,-1.0927;2.7737,1.0952,.4776;-.2455,2.3923,1.761;-.0519,1.8937,2.5724;.0863,.4426,3.8477;.3626,-.1592,3.1449;.4438,.8568,-2.2659;-.2205,.3745,-2.7972;2.0139,2.65,.2449;1.2388,2.6024,.8491;1.6358,2.5209,-.6315;-1.6162,-.6156,-3.4931;-1.3145,-1.4835,-3.2064;-2.2697,-.3546,-2.8104;2.4998,-.942,-1.8144;1.9384,-1.6786,-1.5519;2.7936,-.5472,-.9624; 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 1069.1658339383 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.909e-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 0.021 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" 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:-.6329,-1.0002,.5516;.5581,-1.0471,1.35;-.4666,-1.9458,-.4763;-1.6922,-1.3884,1.38;-.8898,.3187,.0446;-.3441,.5449,-.7447;-.8602,.2728,3.932;-.5828,1.7033,1.1531;1.1974,.2363,-2.177;-3.2641,.1767,-1.4146;-2.4917,.2911,-.8249;3.131,.1866,.5969;2.4253,-.2817,1.0585;-3.6811,-.6282,-1.0927;2.7737,1.0952,.4776;-.2455,2.3923,1.761;-.0519,1.8937,2.5724;.0863,.4426,3.8477;.3626,-.1592,3.1449;.4438,.8568,-2.2659;-.2205,.3745,-2.7972;2.0139,2.65,.2449;1.2388,2.6024,.8491;1.6358,2.5209,-.6315;-1.6162,-.6156,-3.4931;-1.3145,-1.4835,-3.2064;-2.2697,-.3546,-2.8104;2.4998,-.942,-1.8144;1.9384,-1.6786,-1.5519;2.7936,-.5472,-.9624; 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 2140 GEPOL Volume 1379.8000 GEPOL Surface-area 1019.5590 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14646244 1069.16583394 -2079.31229638 -3547.42116229 1468.10886591 -0.12321188 -2014.09917307 1003.95271063 2.00616937 61.000109979101 61.000109979101 122.000219958203 -64.222377157699 -5.523548527471 -69.745925685170 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 -681.4505 -681.1924 -681.1376 -530.2464 -530.0968 -529.9971 -529.9961 -529.9746 -529.9029 -529.7944 -529.7625 -529.6526 -191.5555 -35.1986 -33.9063 -33.8537 -30.3173 -30.2445 -30.1963 -30.0182 -29.8438 -29.7905 -29.5369 -29.5180 -29.1409 -16.9471 -15.9843 -15.9141 -15.8326 -15.7628 -15.7101 -15.6631 -15.6168 -15.5372 -15.4382 -14.8126 -14.6270 -13.1738 -12.8226 -12.7418 -12.5432 -12.4992 -12.4102 -12.3248 -12.2606 -12.1427 -12.0296 -11.9188 -11.5451 -11.4933 -11.1696 -10.7211 -10.0684 -9.9892 -9.9186 -9.8991 -9.8757 -9.7861 -9.7669 -9.6351 -9.5158 2.8167 3.7644 4.0888 4.5997 5.1857 5.7109 6.1943 6.4619 6.9056 7.4327 7.9803 8.1963 8.4398 8.7790 8.8385 9.0745 9.2235 9.5697 9.6995 9.9393 11.3633 13.3061 13.5001 14.3257 15.4216 22.0752 22.7316 23.1127 23.4457 23.6584 24.2174 24.3255 24.7841 25.1208 25.2834 25.5876 25.7750 25.9963 26.2100 26.4457 26.9457 27.0799 27.3907 27.5551 27.8763 27.9851 28.4869 28.7124 28.7754 28.8993 29.2518 29.7792 30.1288 30.6605 30.8871 31.3202 31.3331 31.6984 31.7259 31.8695 32.1774 32.2701 32.8442 32.9177 33.2085 33.4860 33.8042 34.1679 34.3202 34.7185 35.4226 35.9796 36.3973 36.4397 36.5488 37.0410 37.2763 37.6005 38.1253 38.8822 39.1876 39.2841 40.9990 41.5181 42.2500 43.2090 45.3733 46.4694 46.9652 47.3427 47.7916 48.0241 48.2326 48.2942 48.3232 48.3885 48.5073 48.6106 48.7426 48.7505 48.7802 48.8690 48.9053 48.9566 49.1046 49.1675 49.2390 49.3279 49.4343 49.4521 49.4954 49.6213 49.7532 49.8412 50.0251 50.4309 50.6920 51.3799 52.3475 53.0113 53.4958 53.7340 54.1103 54.4333 55.1345 55.5949 56.1340 56.6187 57.8949 64.0417 66.1855 66.7747 67.2372 67.8544 68.2590 68.4376 69.0002 69.4808 69.6292 70.1143 71.1406 72.0518 73.0990 73.7437 74.0589 74.2954 74.4404 75.0498 75.2080 75.6022 76.2993 85.6859 87.4656 89.1102 89.6464 270.9998 687.9169 689.3244 690.0567 692.2522 694.1034 694.2639 695.9835 696.0550 697.8915 890.8642 891.5249 899.2820 -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 0.664717 -0.430720 -0.417835 -0.411897 -0.800906 0.475772 0.462200 0.465325 0.449695 -0.911549 0.472535 -0.932070 0.451739 0.460290 0.454570 -0.941808 0.443140 -0.894428 0.464489 -0.945873 0.446166 -0.916743 0.455193 0.450944 -0.912804 0.454307 0.452900 -0.916872 0.454543 0.454977 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 4.3353 9.4307 9.4178 9.4119 8.8009 0.5242 0.5378 0.5347 0.5503 8.9115 0.5275 8.9321 0.5483 0.5397 0.5454 8.9418 0.5569 8.8944 0.5355 8.9459 0.5538 8.9167 0.5448 0.5491 8.9128 0.5457 0.5471 8.9169 0.5455 0.5450 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 0.6647 -0.4307 -0.4178 -0.4119 -0.8009 0.4758 0.4622 0.4653 0.4497 -0.9115 0.4725 -0.9321 0.4517 0.4603 0.4546 -0.9418 0.4431 -0.8944 0.4645 -0.9459 0.4462 -0.9167 0.4552 0.4509 -0.9128 0.4543 0.4529 -0.9169 0.4545 0.4550 3.7160 0.9805 0.9786 0.9817 1.8467 0.7962 0.7721 0.8050 0.8254 1.6348 0.7999 1.6101 0.8047 0.7731 0.8220 1.6026 0.8259 1.6433 0.7957 1.5994 0.8269 1.6240 0.8229 0.7896 1.6227 0.7810 0.8219 1.6227 0.7847 0.8213 3.7160 0.9805 0.9786 0.9817 1.8467 0.7962 0.7721 0.8050 0.8254 1.6348 0.7999 1.6101 0.8047 0.7731 0.8220 1.6026 0.8259 1.6433 0.7957 1.5994 0.8269 1.6240 0.8229 0.7896 1.6227 0.7810 0.8219 1.6227 0.7847 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8065 0.9212 0.9468 0.9099 0.6175 0.1241 0.1284 0.1683 0.7716 0.6754 0.6727 0.1514 0.6652 0.7734 0.1487 0.7380 0.6639 0.1617 0.1594 0.7105 0.1627 0.1174 0.7206 0.6841 0.1413 0.6595 0.7678 0.7749 0.6735 0.7684 0.6610 0 1 0 2 0 3 0 4 4 5 4 7 4 10 5 19 6 17 7 15 8 19 8 27 9 10 9 13 9 26 11 12 11 14 11 29 14 21 15 16 15 22 16 17 17 18 19 20 20 24 21 22 21 23 24 25 24 26 27 28 27 29 -0.013100736 -1010.055129123419 4.39270 -5.82841 -1.43570 10.91038 -12.68329 -1.77291 -6.21807 6.59415 0.37608 2.31212 5.87694 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:-.6283,-1.0042,.5527;.5639,-1.0455,1.3518;-.4573,-1.9499,-.4752;-1.6851,-1.3959,1.3825;-.8921,.3152,.0455;-.3469,.5433,-.7442;-.8543,.2742,3.9394;-.5889,1.7101,1.1486;1.1944,.2309,-2.1784;-3.2654,.1796,-1.4174;-2.495,.2927,-.8253;3.1313,.1832,.5984;2.422,-.2821,1.0566;-3.6855,-.6255,-1.0993;2.7761,1.0935,.4829;-.249,2.3951,1.759;-.0573,1.8889,2.5666;.0891,.4463,3.8512;.3618,-.151,3.1434;.4432,.8546,-2.2626;-.2235,.3774,-2.7955;2.0165,2.6495,.2492;1.2378,2.6011,.849;1.6412,2.5234,-.6284;-1.6167,-.6126,-3.4948;-1.3196,-1.4831,-3.2123;-2.269,-.3526,-2.8106;2.4998,-.9421,-1.8155;1.9404,-1.6802,-1.5532;2.7912,-.5474,-.9628; 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 1068.7709265531 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.921e-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:-.6283,-1.0042,.5527;.5639,-1.0455,1.3518;-.4573,-1.9499,-.4752;-1.6851,-1.3959,1.3825;-.8921,.3152,.0455;-.3469,.5433,-.7442;-.8543,.2742,3.9394;-.5889,1.7101,1.1486;1.1944,.2309,-2.1784;-3.2654,.1796,-1.4174;-2.495,.2927,-.8253;3.1313,.1832,.5984;2.422,-.2821,1.0566;-3.6855,-.6255,-1.0993;2.7761,1.0935,.4829;-.249,2.3951,1.759;-.0573,1.8889,2.5666;.0891,.4463,3.8512;.3618,-.151,3.1434;.4432,.8546,-2.2626;-.2235,.3774,-2.7955;2.0165,2.6495,.2492;1.2378,2.6011,.849;1.6412,2.5234,-.6284;-1.6167,-.6126,-3.4948;-1.3196,-1.4831,-3.2123;-2.269,-.3526,-2.8106;2.4998,-.9421,-1.8155;1.9404,-1.6802,-1.5532;2.7912,-.5474,-.9628; 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 2141 GEPOL Volume 1379.3032 GEPOL Surface-area 1019.5883 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14643353 1068.77092655 -2078.91736008 -3546.62700895 1467.70964887 -0.12331312 -2014.09965474 1003.95322121 2.00616883 61.000112719196 61.000112719196 122.000225438391 -64.222304320897 -5.523445722759 -69.745750043656 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 -681.4568 -681.1997 -681.1402 -530.2607 -530.0958 -529.9962 -529.9890 -529.9777 -529.9018 -529.8022 -529.7607 -529.6491 -191.5655 -35.1965 -33.9061 -33.8569 -30.3218 -30.2556 -30.2042 -30.0240 -29.8455 -29.7906 -29.5417 -29.5194 -29.1323 -16.9431 -15.9941 -15.9166 -15.8258 -15.7610 -15.7063 -15.6647 -15.6107 -15.5336 -15.4335 -14.8104 -14.6238 -13.1750 -12.8278 -12.7472 -12.5480 -12.5015 -12.4097 -12.3322 -12.2603 -12.1471 -12.0365 -11.9221 -11.5509 -11.4946 -11.1741 -10.7205 -10.0818 -9.9896 -9.9186 -9.9003 -9.8760 -9.7901 -9.7669 -9.6343 -9.5108 2.8189 3.7644 4.0907 4.6032 5.1903 5.7194 6.1891 6.4608 6.9086 7.4317 7.9791 8.1989 8.4404 8.7822 8.8362 9.0701 9.2122 9.5627 9.6982 9.9390 11.3355 13.2822 13.4786 14.3206 15.3938 22.0659 22.7267 23.1149 23.4473 23.6618 24.2116 24.3254 24.7823 25.1225 25.2814 25.5881 25.7774 25.9989 26.2089 26.4514 26.9448 27.0840 27.3987 27.5685 27.8854 27.9933 28.5043 28.7135 28.7940 28.8894 29.2602 29.7994 30.1249 30.6705 30.8910 31.3330 31.3415 31.7064 31.7203 31.8566 32.1817 32.2635 32.8400 32.9075 33.2205 33.4731 33.8084 34.1552 34.3254 34.7193 35.4140 35.9595 36.3711 36.4358 36.5374 37.0396 37.2773 37.5869 38.1307 38.8656 39.1917 39.2853 40.9830 41.5262 42.2739 43.2148 45.3345 46.4483 46.9575 47.3439 47.7855 48.0239 48.2311 48.2876 48.3183 48.3764 48.5003 48.6045 48.7368 48.7499 48.7759 48.8718 48.9036 48.9579 49.1102 49.1682 49.2373 49.3268 49.4250 49.4428 49.4792 49.6140 49.7518 49.8330 50.0220 50.4428 50.6842 51.3840 52.3406 52.9860 53.4963 53.7465 54.1147 54.4270 55.1202 55.5845 56.1075 56.5917 57.8671 63.9833 66.1957 66.7608 67.2610 67.8660 68.2621 68.4493 68.9855 69.4529 69.6404 70.1370 71.1652 72.0118 73.1348 73.7440 74.0667 74.2858 74.4081 75.0450 75.2089 75.5943 76.2525 85.6514 87.4275 89.0793 89.6337 270.9568 687.9204 689.3265 690.0697 692.2511 694.1058 694.2830 695.9743 696.0648 697.8791 890.8188 891.5029 899.2334 -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 0.666717 -0.431315 -0.418132 -0.411788 -0.801585 0.475652 0.462192 0.464900 0.449750 -0.911431 0.472339 -0.932302 0.451707 0.460359 0.454418 -0.941143 0.442982 -0.894578 0.464590 -0.945980 0.446241 -0.916613 0.455120 0.450850 -0.912777 0.454281 0.452918 -0.916782 0.454519 0.454890 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 4.3333 9.4313 9.4181 9.4118 8.8016 0.5243 0.5378 0.5351 0.5503 8.9114 0.5277 8.9323 0.5483 0.5396 0.5456 8.9411 0.5570 8.8946 0.5354 8.9460 0.5538 8.9166 0.5449 0.5492 8.9128 0.5457 0.5471 8.9168 0.5455 0.5451 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 0.6667 -0.4313 -0.4181 -0.4118 -0.8016 0.4757 0.4622 0.4649 0.4497 -0.9114 0.4723 -0.9323 0.4517 0.4604 0.4544 -0.9411 0.4430 -0.8946 0.4646 -0.9460 0.4462 -0.9166 0.4551 0.4508 -0.9128 0.4543 0.4529 -0.9168 0.4545 0.4549 3.7131 0.9800 0.9784 0.9819 1.8462 0.7962 0.7720 0.8053 0.8254 1.6348 0.8001 1.6100 0.8050 0.7730 0.8220 1.6034 0.8261 1.6432 0.7957 1.5993 0.8269 1.6240 0.8229 0.7896 1.6227 0.7809 0.8219 1.6229 0.7848 0.8214 3.7131 0.9800 0.9784 0.9819 1.8462 0.7962 0.7720 0.8053 0.8254 1.6348 0.8001 1.6100 0.8050 0.7730 0.8220 1.6034 0.8261 1.6432 0.7957 1.5993 0.8269 1.6240 0.8229 0.7896 1.6227 0.7809 0.8219 1.6229 0.7848 0.8214 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8046 0.9209 0.9470 0.9099 0.6174 0.1236 0.1283 0.1684 0.7717 0.6764 0.6726 0.1514 0.6656 0.7733 0.1488 0.7373 0.6644 0.1617 0.1591 0.7104 0.1627 0.1177 0.7204 0.6840 0.1413 0.6596 0.7681 0.7751 0.6733 0.7683 0.6611 0 1 0 2 0 3 0 4 4 5 4 7 4 10 5 19 6 17 7 15 8 19 8 27 9 10 9 13 9 26 11 12 11 14 11 29 14 21 15 16 15 22 16 17 17 18 19 20 20 24 21 22 21 23 24 25 24 26 27 28 27 29 -0.013090076 -1010.055202377950 4.32373 -5.78682 -1.46309 10.94352 -12.71160 -1.76808 -6.24591 6.60025 0.35434 2.32213 5.90238 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:-.6185,-1.0142,.555;.5761,-1.0456,1.355;-.4398,-1.9593,-.4729;-1.6702,-1.4129,1.3873;-.894,.3051,.0467;-.3492,.5351,-.7437;-.8426,.2806,3.9514;-.6015,1.7129,1.1475;1.193,.235,-2.1731;-3.2688,.1858,-1.4229;-2.4999,.2918,-.8286;3.132,.1761,.6018;2.4154,-.2836,1.0541;-3.6959,-.6192,-1.1132;2.779,1.0876,.4862;-.2599,2.4024,1.7504;-.0702,1.8975,2.56;.0956,.4622,3.848;.3647,-.1431,3.1459;.4359,.8511,-2.2595;-.2242,.3671,-2.7943;2.0226,2.6491,.2615;1.2386,2.5992,.8548;1.6511,2.5278,-.6181;-1.6224,-.6053,-3.5017;-1.3296,-1.4775,-3.2211;-2.2724,-.3441,-2.8158;2.4977,-.9418,-1.8187;1.9417,-1.6824,-1.5564;2.7904,-.5509,-.9649; 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 1067.9408925529 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.935e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.058 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:-.6185,-1.0142,.555;.5761,-1.0456,1.355;-.4398,-1.9593,-.4729;-1.6702,-1.4129,1.3873;-.894,.3051,.0467;-.3492,.5351,-.7437;-.8426,.2806,3.9514;-.6015,1.7129,1.1475;1.193,.235,-2.1731;-3.2688,.1858,-1.4229;-2.4999,.2918,-.8286;3.132,.1761,.6018;2.4154,-.2836,1.0541;-3.6959,-.6192,-1.1132;2.779,1.0876,.4862;-.2599,2.4024,1.7504;-.0702,1.8975,2.56;.0956,.4622,3.848;.3647,-.1431,3.1459;.4359,.8511,-2.2595;-.2242,.3671,-2.7943;2.0226,2.6491,.2615;1.2386,2.5992,.8548;1.6511,2.5278,-.6181;-1.6224,-.6053,-3.5017;-1.3296,-1.4775,-3.2211;-2.2724,-.3441,-2.8158;2.4977,-.9418,-1.8187;1.9417,-1.6824,-1.5564;2.7904,-.5509,-.9649; 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 2139 GEPOL Volume 1378.6151 GEPOL Surface-area 1020.0726 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14626647 1067.94089255 -2078.08715902 -3544.98572127 1466.89856225 -0.12367456 -2014.09512091 1003.94885445 2.00617304 61.000113915801 61.000113915801 122.000227831602 -64.221604854000 -5.523223816497 -69.744828670497 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 -681.4597 -681.2084 -681.1469 -530.2525 -530.0993 -529.9994 -529.9903 -529.9810 -529.8985 -529.8081 -529.7581 -529.6496 -191.5855 -35.1935 -33.9034 -33.8647 -30.3240 -30.2626 -30.2063 -30.0284 -29.8477 -29.7901 -29.5473 -29.5196 -29.1199 -16.9368 -15.9935 -15.9214 -15.8119 -15.7504 -15.6975 -15.6607 -15.6023 -15.5300 -15.4224 -14.8049 -14.6208 -13.1762 -12.8363 -12.7494 -12.5514 -12.5056 -12.4115 -12.3444 -12.2569 -12.1537 -12.0421 -11.9321 -11.5570 -11.4968 -11.1797 -10.7198 -10.0819 -9.9915 -9.9193 -9.9008 -9.8750 -9.7940 -9.7685 -9.6339 -9.5049 2.8202 3.7630 4.0897 4.6060 5.1952 5.7336 6.1787 6.4612 6.9031 7.4291 7.9748 8.1994 8.4303 8.7799 8.8254 9.0596 9.2009 9.5540 9.7021 9.9218 11.3089 13.2471 13.4468 14.3191 15.3559 22.0545 22.7150 23.1051 23.4504 23.6676 24.1963 24.3188 24.7755 25.1313 25.2763 25.5934 25.7825 26.0019 26.2147 26.4671 26.9403 27.0908 27.4082 27.5879 27.8988 27.9902 28.5119 28.7214 28.8225 28.8692 29.2676 29.8153 30.1269 30.6935 30.9027 31.3474 31.3664 31.6870 31.7349 31.8384 32.1779 32.2502 32.8348 32.8924 33.2422 33.4549 33.8252 34.1367 34.3346 34.7119 35.4019 35.9256 36.3289 36.4072 36.4983 37.0155 37.2510 37.5711 38.1164 38.8619 39.1927 39.2996 40.9809 41.5505 42.2507 43.2463 45.2866 46.4119 46.9458 47.3475 47.7894 48.0222 48.2299 48.2777 48.3082 48.3630 48.4930 48.6038 48.7249 48.7503 48.7717 48.8737 48.9012 48.9535 49.1133 49.1561 49.2373 49.3283 49.4071 49.4327 49.4534 49.6042 49.7493 49.8207 50.0165 50.4622 50.6630 51.3771 52.3216 52.9320 53.5020 53.7677 54.0923 54.4250 55.1083 55.5716 56.0717 56.5680 57.8249 63.8988 66.1843 66.7347 67.2669 67.8728 68.2352 68.4412 68.9597 69.4234 69.6579 70.1758 71.1712 71.9598 73.1505 73.7222 74.0587 74.2737 74.3764 74.9949 75.2112 75.5490 76.2084 85.5943 87.3668 89.0375 89.6089 270.8824 687.9322 689.3058 690.0884 692.2321 694.0979 694.3054 695.9580 696.0582 697.8741 890.7410 891.4807 899.1722 -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 0.669268 -0.432604 -0.418312 -0.411112 -0.802925 0.475515 0.462272 0.464176 0.449850 -0.911219 0.471988 -0.932982 0.451698 0.460488 0.453951 -0.940344 0.443035 -0.894020 0.464401 -0.946195 0.446194 -0.916332 0.454921 0.450938 -0.912655 0.454412 0.452928 -0.916449 0.454433 0.454679 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 4.3307 9.4326 9.4183 9.4111 8.8029 0.5245 0.5377 0.5358 0.5501 8.9112 0.5280 8.9330 0.5483 0.5395 0.5460 8.9403 0.5570 8.8940 0.5356 8.9462 0.5538 8.9163 0.5451 0.5491 8.9127 0.5456 0.5471 8.9164 0.5456 0.5453 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 0.6693 -0.4326 -0.4183 -0.4111 -0.8029 0.4755 0.4623 0.4642 0.4499 -0.9112 0.4720 -0.9330 0.4517 0.4605 0.4540 -0.9403 0.4430 -0.8940 0.4644 -0.9462 0.4462 -0.9163 0.4549 0.4509 -0.9127 0.4544 0.4529 -0.9164 0.4544 0.4547 3.7092 0.9787 0.9785 0.9829 1.8447 0.7961 0.7718 0.8059 0.8253 1.6348 0.8005 1.6094 0.8057 0.7729 0.8222 1.6045 0.8259 1.6440 0.7957 1.5989 0.8270 1.6242 0.8230 0.7890 1.6229 0.7806 0.8219 1.6233 0.7851 0.8216 3.7092 0.9787 0.9785 0.9829 1.8447 0.7961 0.7718 0.8059 0.8253 1.6348 0.8005 1.6094 0.8057 0.7729 0.8222 1.6045 0.8259 1.6440 0.7957 1.5989 0.8270 1.6242 0.8230 0.7890 1.6229 0.7806 0.8219 1.6233 0.7851 0.8216 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8010 0.9205 0.9482 0.9105 0.6168 0.1226 0.1278 0.1692 0.7718 0.6784 0.6727 0.1513 0.6664 0.7733 0.1491 0.7357 0.6655 0.1612 0.1585 0.7102 0.1625 0.1180 0.7209 0.6836 0.1418 0.6601 0.7687 0.7752 0.6731 0.7682 0.6618 0 1 0 2 0 3 0 4 4 5 4 7 4 10 5 19 6 17 7 15 8 19 8 27 9 10 9 13 9 26 11 12 11 14 11 29 14 21 15 16 15 22 16 17 17 18 19 20 20 24 21 22 21 23 24 25 24 26 27 28 27 29 -0.013065800 -1010.055212685823 4.20561 -5.69428 -1.48867 11.01303 -12.78959 -1.77656 -6.26844 6.62688 0.35844 2.34538 5.96147 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:-.6115,-1.0222,.5571;.5856,-1.0466,1.356;-.428,-1.9649,-.472;-1.658,-1.4282,1.3913;-.8952,.2962,.0493;-.352,.5281,-.7419;-.8341,.2851,3.9619;-.6072,1.7174,1.1428;1.1872,.2272,-2.1737;-3.2699,.1905,-1.4269;-2.5032,.2851,-.8278;3.1311,.1702,.6053;2.4087,-.2882,1.0508;-3.7061,-.6133,-1.1268;2.7818,1.0835,.4934;-.2697,2.4086,1.7457;-.0784,1.9028,2.5546;.1012,.4765,3.8447;.3683,-.1316,3.1442;.4324,.8467,-2.2548;-.2299,.3694,-2.7933;2.0269,2.648,.2745;1.2356,2.6011,.8585;1.6634,2.5346,-.6097;-1.6246,-.5991,-3.5059;-1.3392,-1.4752,-3.2292;-2.2756,-.3374,-2.8209;2.4993,-.942,-1.8209;1.9448,-1.6838,-1.5588;2.7912,-.5517,-.9668; 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 1067.4184741785 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.939e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.055 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:-.6115,-1.0222,.5571;.5856,-1.0466,1.356;-.428,-1.9649,-.472;-1.658,-1.4282,1.3913;-.8952,.2962,.0493;-.352,.5281,-.7419;-.8341,.2851,3.9619;-.6072,1.7174,1.1428;1.1872,.2272,-2.1737;-3.2699,.1905,-1.4269;-2.5032,.2851,-.8278;3.1311,.1702,.6053;2.4087,-.2882,1.0508;-3.7061,-.6133,-1.1268;2.7818,1.0835,.4934;-.2697,2.4086,1.7457;-.0784,1.9028,2.5546;.1012,.4765,3.8447;.3683,-.1316,3.1442;.4324,.8467,-2.2548;-.2299,.3694,-2.7933;2.0269,2.648,.2745;1.2356,2.6011,.8585;1.6634,2.5346,-.6097;-1.6246,-.5991,-3.5059;-1.3392,-1.4752,-3.2292;-2.2756,-.3374,-2.8209;2.4993,-.942,-1.8209;1.9448,-1.6838,-1.5588;2.7912,-.5517,-.9668; 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 2137 GEPOL Volume 1378.0409 GEPOL Surface-area 1020.2722 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14622350 1067.41847418 -2077.56469768 -3543.98024844 1466.41555077 -0.12395095 -2014.09058894 1003.94436544 2.00617749 61.000107508380 61.000107508380 122.000215016759 -64.220938736576 -5.523125247011 -69.744063983587 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 -681.4602 -681.2104 -681.1504 -530.2626 -530.1028 -530.0014 -529.9916 -529.9841 -529.8927 -529.8114 -529.7560 -529.6418 -191.5874 -35.1939 -33.9026 -33.8693 -30.3226 -30.2633 -30.2040 -30.0289 -29.8467 -29.7872 -29.5476 -29.5170 -29.1129 -16.9349 -15.9920 -15.9224 -15.8036 -15.7480 -15.6950 -15.6581 -15.5969 -15.5283 -15.4156 -14.8031 -14.6205 -13.1767 -12.8398 -12.7488 -12.5510 -12.5089 -12.4111 -12.3491 -12.2548 -12.1565 -12.0436 -11.9337 -11.5593 -11.4968 -11.1817 -10.7172 -10.0848 -9.9922 -9.9196 -9.9005 -9.8738 -9.7941 -9.7657 -9.6323 -9.5020 2.8233 3.7579 4.0881 4.6053 5.1968 5.7406 6.1651 6.4600 6.8991 7.4215 7.9742 8.1965 8.4197 8.7823 8.8193 9.0474 9.2010 9.5570 9.7025 9.9211 11.2992 13.2454 13.4321 14.3216 15.3483 22.0483 22.7104 23.1066 23.4489 23.6639 24.1898 24.3259 24.7737 25.1254 25.2709 25.5858 25.7891 26.0041 26.2122 26.4638 26.9356 27.0888 27.4087 27.5971 27.8993 27.9839 28.5194 28.7204 28.8304 28.8608 29.2659 29.8333 30.1314 30.7035 30.9112 31.3566 31.3815 31.6789 31.7414 31.8265 32.1640 32.2337 32.8321 32.8703 33.2548 33.4431 33.8385 34.1231 34.3456 34.7112 35.3968 35.8938 36.2943 36.3603 36.4805 37.0057 37.2493 37.5603 38.1035 38.8340 39.1971 39.2990 40.9744 41.5648 42.2416 43.2660 45.2774 46.4027 46.9475 47.3552 47.8015 48.0247 48.2333 48.2727 48.3078 48.3630 48.4903 48.6041 48.7227 48.7529 48.7656 48.8769 48.8986 48.9566 49.1148 49.1527 49.2350 49.3282 49.3987 49.4277 49.4492 49.5961 49.7580 49.8222 50.0191 50.4840 50.6543 51.3880 52.3076 52.9039 53.5097 53.7818 54.0816 54.4240 55.1009 55.5632 56.0583 56.5440 57.8134 63.8887 66.1741 66.7197 67.2522 67.8806 68.2082 68.4356 68.9408 69.4073 69.6855 70.2196 71.1934 71.9508 73.1157 73.6909 74.0588 74.2608 74.3561 74.9917 75.1982 75.5626 76.1942 85.6005 87.3435 89.0303 89.6052 270.8717 687.9396 689.2922 690.0963 692.2215 694.0979 694.3148 695.9433 696.0675 697.8753 890.7009 891.4756 899.1477 -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 0.669902 -0.433292 -0.418269 -0.410526 -0.802988 0.475498 0.462505 0.463527 0.449803 -0.911185 0.471851 -0.933740 0.451775 0.460498 0.453729 -0.940069 0.443242 -0.893775 0.464448 -0.946459 0.446348 -0.916160 0.454748 0.450963 -0.912596 0.454476 0.453066 -0.916234 0.454431 0.454484 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 4.3301 9.4333 9.4183 9.4105 8.8030 0.5245 0.5375 0.5365 0.5502 8.9112 0.5281 8.9337 0.5482 0.5395 0.5463 8.9401 0.5568 8.8938 0.5356 8.9465 0.5537 8.9162 0.5453 0.5490 8.9126 0.5455 0.5469 8.9162 0.5456 0.5455 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 0.6699 -0.4333 -0.4183 -0.4105 -0.8030 0.4755 0.4625 0.4635 0.4498 -0.9112 0.4719 -0.9337 0.4518 0.4605 0.4537 -0.9401 0.4432 -0.8938 0.4644 -0.9465 0.4463 -0.9162 0.4547 0.4510 -0.9126 0.4545 0.4531 -0.9162 0.4544 0.4545 3.7080 0.9781 0.9785 0.9836 1.8448 0.7961 0.7715 0.8065 0.8253 1.6347 0.8006 1.6086 0.8062 0.7729 0.8223 1.6048 0.8257 1.6445 0.7956 1.5985 0.8269 1.6241 0.8231 0.7887 1.6232 0.7804 0.8217 1.6236 0.7851 0.8218 3.7080 0.9781 0.9785 0.9836 1.8448 0.7961 0.7715 0.8065 0.8253 1.6347 0.8006 1.6086 0.8062 0.7729 0.8223 1.6048 0.8257 1.6445 0.7956 1.5985 0.8269 1.6241 0.8231 0.7887 1.6232 0.7804 0.8217 1.6236 0.7851 0.8218 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7984 0.9206 0.9492 0.9119 0.6164 0.1220 0.1275 0.1697 0.7717 0.6797 0.6728 0.1512 0.6667 0.7733 0.1492 0.7342 0.6664 0.1610 0.1579 0.7095 0.1625 0.1186 0.7209 0.6831 0.1422 0.6603 0.7692 0.7753 0.6729 0.7681 0.6623 0 1 0 2 0 3 0 4 4 5 4 7 4 10 5 19 6 17 7 15 8 19 8 27 9 10 9 13 9 26 11 12 11 14 11 29 14 21 15 16 15 22 16 17 17 18 19 20 20 24 21 22 21 23 24 25 24 26 27 28 27 29 -0.013045433 -1010.055217423354 4.10761 -5.63060 -1.52299 11.07462 -12.85182 -1.77719 -6.29911 6.63857 0.33946 2.36498 6.01131 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:-.6019,-1.0353,.5595;.5986,-1.0508,1.3555;-.4132,-1.973,-.4723;-1.6397,-1.4543,1.3969;-.8976,.2806,.055;-.358,.5163,-.7379;-.8196,.2934,3.9773;-.6166,1.7222,1.1348;1.1811,.2206,-2.1727;-3.2713,.1974,-1.4313;-2.5071,.2724,-.8257;3.1273,.161,.6108;2.3969,-.2984,1.0437;-3.721,-.6047,-1.1466;2.7851,1.0777,.508;-.2842,2.4166,1.7367;-.0936,1.9142,2.548;.1107,.502,3.8369;.3758,-.1087,3.1378;.424,.8384,-2.2478;-.2369,.3653,-2.7921;2.0355,2.6493,.298;1.2328,2.6022,.8664;1.6881,2.5506,-.595;-1.6303,-.5886,-3.513;-1.3558,-1.4712,-3.2445;-2.2809,-.3264,-2.8276;2.5021,-.9419,-1.8245;1.9518,-1.6875,-1.5635;2.7933,-.5527,-.9699; 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 1066.6864452628 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.939e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.059 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.6019,-1.0353,.5595;.5986,-1.0508,1.3555;-.4132,-1.973,-.4723;-1.6397,-1.4543,1.3969;-.8976,.2806,.055;-.358,.5163,-.7379;-.8196,.2934,3.9773;-.6166,1.7222,1.1348;1.1811,.2206,-2.1727;-3.2713,.1974,-1.4313;-2.5071,.2724,-.8257;3.1273,.161,.6108;2.3969,-.2984,1.0437;-3.721,-.6047,-1.1466;2.7851,1.0777,.508;-.2842,2.4166,1.7367;-.0936,1.9142,2.548;.1107,.502,3.8369;.3758,-.1087,3.1378;.424,.8384,-2.2478;-.2369,.3653,-2.7921;2.0355,2.6493,.298;1.2328,2.6022,.8664;1.6881,2.5506,-.595;-1.6303,-.5886,-3.513;-1.3558,-1.4712,-3.2445;-2.2809,-.3264,-2.8276;2.5021,-.9419,-1.8245;1.9518,-1.6875,-1.5635;2.7933,-.5527,-.9699; 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 2142 GEPOL Volume 1377.0591 GEPOL Surface-area 1020.6160 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14618240 1066.68644526 -2076.83262766 -3542.58878876 1465.75616110 -0.12452059 -2014.08640324 1003.94022084 2.00618160 61.000092305174 61.000092305174 122.000184610347 -64.220385446459 -5.523089402088 -69.743474848546 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 -681.4599 -681.2083 -681.1508 -530.2783 -530.1098 -530.0031 -529.9947 -529.9867 -529.8823 -529.8116 -529.7512 -529.6314 -191.5800 -35.1962 -33.9021 -33.8725 -30.3183 -30.2625 -30.1977 -30.0254 -29.8434 -29.7820 -29.5431 -29.5117 -29.1088 -16.9360 -15.9910 -15.9222 -15.7948 -15.7517 -15.6933 -15.6566 -15.5918 -15.5292 -15.4095 -14.8022 -14.6210 -13.1778 -12.8411 -12.7434 -12.5473 -12.5105 -12.4106 -12.3542 -12.2503 -12.1534 -12.0415 -11.9329 -11.5597 -11.4925 -11.1807 -10.7150 -10.0864 -9.9928 -9.9200 -9.8983 -9.8722 -9.7935 -9.7597 -9.6287 -9.4996 2.8288 3.7498 4.0839 4.6032 5.1969 5.7489 6.1424 6.4601 6.8945 7.4123 7.9732 8.1949 8.4027 8.7804 8.8187 9.0330 9.2042 9.5675 9.7084 9.9200 11.2938 13.2710 13.4216 14.3261 15.3564 22.0466 22.7133 23.1062 23.4428 23.6614 24.1846 24.3417 24.7688 25.1192 25.2582 25.5692 25.8010 26.0041 26.2109 26.4577 26.9324 27.0829 27.4078 27.6067 27.8921 27.9664 28.5201 28.7119 28.8125 28.8605 29.2585 29.8617 30.1428 30.7256 30.9302 31.3650 31.4016 31.6686 31.7509 31.8131 32.1401 32.2110 32.8195 32.8444 33.2593 33.4368 33.8560 34.1048 34.3654 34.7171 35.3944 35.8504 36.2179 36.2497 36.4620 36.9888 37.2460 37.5482 38.0811 38.8063 39.1903 39.2937 40.9603 41.5813 42.2262 43.3028 45.2824 46.4071 46.9658 47.3658 47.8273 48.0307 48.2388 48.2699 48.3148 48.3710 48.4896 48.6124 48.7184 48.7536 48.7618 48.8787 48.8967 48.9555 49.1114 49.1510 49.2369 49.3340 49.3907 49.4226 49.4617 49.5882 49.7775 49.8271 50.0271 50.5297 50.6504 51.4095 52.2860 52.8722 53.5254 53.8071 54.0530 54.4210 55.0925 55.5637 56.0521 56.5177 57.8031 63.9383 66.1572 66.6961 67.2259 67.8957 68.1726 68.4255 68.9220 69.3916 69.7282 70.3015 71.2191 71.9732 73.0522 73.6439 74.0543 74.2527 74.3476 75.0002 75.1923 75.5879 76.1963 85.6558 87.3254 89.0432 89.6175 270.8992 687.9528 689.2686 690.1084 692.2036 694.1008 694.3463 695.9222 696.0700 697.8803 890.6630 891.4787 899.1279 -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 0.669248 -0.433964 -0.418059 -0.409741 -0.802115 0.475677 0.462887 0.462661 0.449699 -0.911159 0.471716 -0.935080 0.452059 0.460481 0.453393 -0.939956 0.443763 -0.893252 0.464526 -0.947084 0.446583 -0.916133 0.454581 0.451188 -0.912501 0.454635 0.453275 -0.915989 0.454408 0.454256 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 4.3308 9.4340 9.4181 9.4097 8.8021 0.5243 0.5371 0.5373 0.5503 8.9112 0.5283 8.9351 0.5479 0.5395 0.5466 8.9400 0.5562 8.8933 0.5355 8.9471 0.5534 8.9161 0.5454 0.5488 8.9125 0.5454 0.5467 8.9160 0.5456 0.5457 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 0.6692 -0.4340 -0.4181 -0.4097 -0.8021 0.4757 0.4629 0.4627 0.4497 -0.9112 0.4717 -0.9351 0.4521 0.4605 0.4534 -0.9400 0.4438 -0.8933 0.4645 -0.9471 0.4466 -0.9161 0.4546 0.4512 -0.9125 0.4546 0.4533 -0.9160 0.4544 0.4543 3.7083 0.9774 0.9787 0.9846 1.8459 0.7957 0.7711 0.8072 0.8254 1.6346 0.8006 1.6072 0.8069 0.7728 0.8226 1.6049 0.8254 1.6456 0.7953 1.5975 0.8268 1.6237 0.8233 0.7878 1.6236 0.7801 0.8214 1.6238 0.7852 0.8220 3.7083 0.9774 0.9787 0.9846 1.8459 0.7957 0.7711 0.8072 0.8254 1.6346 0.8006 1.6072 0.8069 0.7728 0.8226 1.6049 0.8254 1.6456 0.7953 1.5975 0.8268 1.6237 0.8233 0.7878 1.6236 0.7801 0.8214 1.6238 0.7852 0.8220 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7951 0.9210 0.9507 0.9152 0.6156 0.1211 0.1272 0.1704 0.7715 0.6814 0.6732 0.1509 0.6670 0.7735 0.1494 0.7315 0.6676 0.1606 0.1571 0.7082 0.1627 0.1198 0.7211 0.6823 0.1430 0.6602 0.7700 0.7754 0.6724 0.7680 0.6630 0 1 0 2 0 3 0 4 4 5 4 7 4 10 5 19 6 17 7 15 8 19 8 27 9 10 9 13 9 26 11 12 11 14 11 29 14 21 15 16 15 22 16 17 17 18 19 20 20 24 21 22 21 23 24 25 24 26 27 28 27 29 -0.013012609 -1010.055204446785 3.98157 -5.54090 -1.55933 11.17962 -12.95737 -1.77775 -6.33489 6.64967 0.31478 2.38558 6.06365 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:-.6015,-1.0399,.5587;.5993,-1.0554,1.3536;-.4129,-1.9751,-.4749;-1.6371,-1.4631,1.3963;-.8986,.275,.057;-.3605,.512,-.7363;-.8157,.3009,3.9743;-.6179,1.7201,1.1323;1.1785,.2173,-2.1723;-3.2715,.1978,-1.4308;-2.5075,.2691,-.8248;3.1238,.1589,.6129;2.3927,-.3026,1.0422;-3.7226,-.6036,-1.1484;2.7838,1.0762,.5121;-.2881,2.4169,1.733;-.0956,1.9188,2.5466;.1138,.51,3.834;.3805,-.0996,3.1346;.4217,.8353,-2.2457;-.2402,.364,-2.7907;2.0388,2.652,.3081;1.2323,2.6044,.8707;1.6991,2.5592,-.5883;-1.6327,-.5856,-3.5143;-1.3603,-1.4698,-3.2491;-2.283,-.3241,-2.8283;2.5052,-.9414,-1.8254;1.9562,-1.6886,-1.566;2.7949,-.5521,-.9704; 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 1066.5615319538 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.934e-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 0.027 sec Total time needed 0.040 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:-.6015,-1.0399,.5587;.5993,-1.0554,1.3536;-.4129,-1.9751,-.4749;-1.6371,-1.4631,1.3963;-.8986,.275,.057;-.3605,.512,-.7363;-.8157,.3009,3.9743;-.6179,1.7201,1.1323;1.1785,.2173,-2.1723;-3.2715,.1978,-1.4308;-2.5075,.2691,-.8248;3.1238,.1589,.6129;2.3927,-.3026,1.0422;-3.7226,-.6036,-1.1484;2.7838,1.0762,.5121;-.2881,2.4169,1.733;-.0956,1.9188,2.5466;.1138,.51,3.834;.3805,-.0996,3.1346;.4217,.8353,-2.2457;-.2402,.364,-2.7907;2.0388,2.652,.3081;1.2323,2.6044,.8707;1.6991,2.5592,-.5883;-1.6327,-.5856,-3.5143;-1.3603,-1.4698,-3.2491;-2.283,-.3241,-2.8283;2.5052,-.9414,-1.8254;1.9562,-1.6886,-1.566;2.7949,-.5521,-.9704; 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 2142 GEPOL Volume 1376.7339 GEPOL Surface-area 1020.7694 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14616206 1066.56153195 -2076.70769401 -3542.34652206 1465.63882804 -0.12465588 -2014.09321872 1003.94705666 2.00617473 61.000084384697 61.000084384697 122.000168769393 -64.221470647011 -5.523215461148 -69.744686108159 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 -681.4598 -681.2041 -681.1481 -530.2753 -530.1047 -529.9925 -529.9915 -529.9851 -529.8795 -529.8081 -529.7462 -529.6313 -191.5719 -35.1975 -33.9017 -33.8701 -30.3200 -30.2665 -30.1977 -30.0236 -29.8441 -29.7821 -29.5400 -29.5118 -29.1140 -16.9391 -15.9987 -15.9245 -15.7988 -15.7566 -15.6961 -15.6604 -15.5941 -15.5343 -15.4143 -14.8037 -14.6220 -13.1771 -12.8380 -12.7387 -12.5448 -12.5081 -12.4104 -12.3528 -12.2492 -12.1476 -12.0396 -11.9299 -11.5578 -11.4892 -11.1772 -10.7161 -10.0862 -9.9925 -9.9195 -9.8959 -9.8707 -9.7915 -9.7585 -9.6277 -9.5017 2.8316 3.7500 4.0852 4.6042 5.2005 5.7502 6.1440 6.4601 6.8977 7.4141 7.9734 8.1962 8.4047 8.7795 8.8261 9.0364 9.2084 9.5730 9.7117 9.9239 11.2976 13.2998 13.4279 14.3270 15.3719 22.0545 22.7191 23.1102 23.4450 23.6622 24.1919 24.3484 24.7723 25.1168 25.2544 25.5623 25.8044 26.0086 26.2122 26.4610 26.9378 27.0800 27.4074 27.6069 27.8825 27.9587 28.5125 28.7079 28.8011 28.8540 29.2455 29.8695 30.1509 30.7331 30.9405 31.3731 31.4067 31.6719 31.7562 31.8141 32.1352 32.2029 32.8124 32.8442 33.2558 33.4405 33.8614 34.1004 34.3691 34.7232 35.3980 35.8418 36.1681 36.2402 36.4616 36.9848 37.2512 37.5476 38.0740 38.7968 39.1827 39.2877 40.9717 41.5828 42.2332 43.3192 45.2999 46.4220 46.9836 47.3733 47.8364 48.0334 48.2408 48.2719 48.3203 48.3799 48.4910 48.6175 48.7141 48.7532 48.7619 48.8780 48.8971 48.9550 49.1096 49.1501 49.2377 49.3367 49.3950 49.4232 49.4798 49.5881 49.7778 49.8307 50.0305 50.5377 50.6540 51.4174 52.2849 52.8698 53.5350 53.8080 54.0364 54.4197 55.0972 55.5689 56.0562 56.5167 57.8127 64.0018 66.1612 66.6950 67.2265 67.9125 68.1792 68.4297 68.9346 69.3910 69.7451 70.3252 71.2249 72.0041 73.0615 73.6517 74.0662 74.2624 74.3839 75.0195 75.1911 75.6117 76.2123 85.7044 87.3321 89.0618 89.6336 270.9371 687.9601 689.2728 690.1103 692.2061 694.1080 694.3589 695.9278 696.0714 697.8845 890.6708 891.4839 899.1331 -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 0.667814 -0.433845 -0.417971 -0.409677 -0.801166 0.475812 0.462918 0.462572 0.449578 -0.911009 0.471700 -0.935402 0.452206 0.460414 0.453344 -0.940089 0.443922 -0.892919 0.464459 -0.947216 0.446609 -0.916053 0.454562 0.451225 -0.912439 0.454644 0.453340 -0.915986 0.454405 0.454247 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 4.3322 9.4338 9.4180 9.4097 8.8012 0.5242 0.5371 0.5374 0.5504 8.9110 0.5283 8.9354 0.5478 0.5396 0.5467 8.9401 0.5561 8.8929 0.5355 8.9472 0.5534 8.9161 0.5454 0.5488 8.9124 0.5454 0.5467 8.9160 0.5456 0.5458 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 0.6678 -0.4338 -0.4180 -0.4097 -0.8012 0.4758 0.4629 0.4626 0.4496 -0.9110 0.4717 -0.9354 0.4522 0.4604 0.4533 -0.9401 0.4439 -0.8929 0.4645 -0.9472 0.4466 -0.9161 0.4546 0.4512 -0.9124 0.4546 0.4533 -0.9160 0.4544 0.4542 3.7100 0.9774 0.9786 0.9846 1.8470 0.7956 0.7711 0.8074 0.8255 1.6348 0.8006 1.6067 0.8070 0.7728 0.8227 1.6048 0.8253 1.6460 0.7953 1.5971 0.8268 1.6236 0.8233 0.7875 1.6237 0.7801 0.8214 1.6237 0.7851 0.8221 3.7100 0.9774 0.9786 0.9846 1.8470 0.7956 0.7711 0.8074 0.8255 1.6348 0.8006 1.6067 0.8070 0.7728 0.8227 1.6048 0.8253 1.6460 0.7953 1.5971 0.8268 1.6236 0.8233 0.7875 1.6237 0.7801 0.8214 1.6237 0.7851 0.8221 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7951 0.9212 0.9508 0.9169 0.6153 0.1211 0.1271 0.1706 0.7715 0.6815 0.6735 0.1507 0.6671 0.7735 0.1495 0.7309 0.6678 0.1605 0.1570 0.7077 0.1628 0.1201 0.7214 0.6820 0.1433 0.6601 0.7704 0.7754 0.6722 0.7681 0.6631 0 1 0 2 0 3 0 4 4 5 4 7 4 10 5 19 6 17 7 15 8 19 8 27 9 10 9 13 9 26 11 12 11 14 11 29 14 21 15 16 15 22 16 17 17 18 19 20 20 24 21 22 21 23 24 25 24 26 27 28 27 29 -0.013004509 -1010.055202241104 3.97682 -5.53477 -1.55794 11.22757 -12.99313 -1.76556 -6.33301 6.63698 0.30398 2.37419 6.03471 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:-.6076,-1.0409,.5549;.5908,-1.0626,1.351;-.4219,-1.9757,-.4797;-1.6466,-1.4621,1.3901;-.8988,.2742,.0562;-.3602,.5109,-.7365;-.8139,.3056,3.967;-.6149,1.7164,1.1289;1.18,.2194,-2.1716;-3.2709,.194,-1.4265;-2.5068,.27,-.8219;3.118,.1602,.6129;2.3915,-.3036,1.0458;-3.7175,-.608,-1.1398;2.7793,1.0779,.5141;-.2851,2.4131,1.7298;-.0922,1.9183,2.545;.1156,.5133,3.8284;.384,-.099,3.1322;.4215,.8348,-2.2466;-.2396,.3608,-2.79;2.0411,2.6579,.3123;1.2361,2.6083,.8756;1.7039,2.5652,-.5837;-1.6342,-.5867,-3.5118;-1.3584,-1.4693,-3.2468;-2.284,-.3263,-2.8251;2.5089,-.9403,-1.8255;1.9603,-1.6882,-1.5683;2.7968,-.5507,-.9699; 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 1066.8014089437 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.929e-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 0.013 sec Total time needed 0.025 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:-.6076,-1.0409,.5549;.5908,-1.0626,1.351;-.4219,-1.9757,-.4797;-1.6466,-1.4621,1.3901;-.8988,.2742,.0562;-.3602,.5109,-.7365;-.8139,.3056,3.967;-.6149,1.7164,1.1289;1.18,.2194,-2.1716;-3.2709,.194,-1.4265;-2.5068,.27,-.8219;3.118,.1602,.6129;2.3915,-.3036,1.0458;-3.7175,-.608,-1.1398;2.7793,1.0779,.5141;-.2851,2.4131,1.7298;-.0922,1.9183,2.545;.1156,.5133,3.8284;.384,-.099,3.1322;.4215,.8348,-2.2466;-.2396,.3608,-2.79;2.0411,2.6579,.3123;1.2361,2.6083,.8756;1.7039,2.5652,-.5837;-1.6342,-.5867,-3.5118;-1.3584,-1.4693,-3.2468;-2.284,-.3263,-2.8251;2.5089,-.9403,-1.8255;1.9603,-1.6882,-1.5683;2.7968,-.5507,-.9699; 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 2141 GEPOL Volume 1376.6504 GEPOL Surface-area 1020.7858 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14621147 1066.80140894 -2076.94762042 -3542.82924972 1465.88162930 -0.12463219 -2014.11306480 1003.96685333 2.00615494 61.000083191729 61.000083191729 122.000166383457 -64.224113773735 -5.523499610908 -69.747613384644 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 -681.4513 -681.1954 -681.1362 -530.2783 -530.1045 -529.9925 -529.9887 -529.9805 -529.8825 -529.7998 -529.7497 -529.6309 -191.5574 -35.1931 -33.8969 -33.8598 -30.3265 -30.2731 -30.2031 -30.0259 -29.8486 -29.7862 -29.5391 -29.5178 -29.1234 -16.9398 -16.0058 -15.9274 -15.8139 -15.7635 -15.7024 -15.6701 -15.6025 -15.5454 -15.4244 -14.8032 -14.6192 -13.1755 -12.8329 -12.7331 -12.5425 -12.5004 -12.4131 -12.3527 -12.2515 -12.1438 -12.0340 -11.9274 -11.5515 -11.4837 -11.1692 -10.7177 -10.0868 -9.9947 -9.9204 -9.8972 -9.8726 -9.7880 -9.7595 -9.6290 -9.5032 2.8332 3.7533 4.0887 4.6073 5.2040 5.7440 6.1578 6.4644 6.9032 7.4265 7.9758 8.2033 8.4128 8.7890 8.8392 9.0472 9.2145 9.5791 9.7122 9.9300 11.3023 13.3306 13.4420 14.3249 15.3901 22.0665 22.7223 23.1116 23.4418 23.6652 24.2053 24.3485 24.7776 25.1186 25.2527 25.5613 25.8008 26.0104 26.2125 26.4613 26.9470 27.0771 27.4081 27.6050 27.8743 27.9570 28.5100 28.7141 28.7893 28.8468 29.2320 29.8748 30.1566 30.7347 30.9454 31.3791 31.4010 31.6878 31.7556 31.8236 32.1329 32.2038 32.8172 32.8533 33.2461 33.4477 33.8660 34.1010 34.3650 34.7305 35.4060 35.8525 36.1577 36.2662 36.4644 36.9854 37.2635 37.5528 38.0668 38.8010 39.1649 39.2826 40.9833 41.5732 42.2431 43.3201 45.3222 46.4425 46.9940 47.3769 47.8353 48.0322 48.2410 48.2754 48.3189 48.3862 48.4937 48.6206 48.7064 48.7524 48.7611 48.8733 48.8965 48.9476 49.1058 49.1459 49.2334 49.3355 49.4065 49.4235 49.4943 49.5901 49.7744 49.8306 50.0425 50.5298 50.6665 51.4145 52.3000 52.8786 53.5391 53.7905 54.0225 54.4144 55.0995 55.5699 56.0726 56.5226 57.8294 64.0722 66.1626 66.6999 67.2254 67.9267 68.2069 68.4449 68.9657 69.4323 69.7493 70.3163 71.2133 72.0434 73.0701 73.6765 74.0931 74.2876 74.4802 75.0633 75.1949 75.6162 76.2447 85.7452 87.3493 89.0821 89.6511 270.9841 687.9609 689.2765 690.0953 692.2158 694.1208 694.3654 695.9468 696.0547 697.8925 890.7116 891.4838 899.1501 -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 0.665924 -0.433155 -0.418195 -0.410206 -0.800120 0.475982 0.463114 0.462668 0.449472 -0.911107 0.471900 -0.935109 0.452388 0.460481 0.453484 -0.940822 0.444253 -0.892601 0.464449 -0.947268 0.446647 -0.916506 0.454826 0.451351 -0.912536 0.454651 0.453413 -0.916223 0.454372 0.454476 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 4.3341 9.4332 9.4182 9.4102 8.8001 0.5240 0.5369 0.5373 0.5505 8.9111 0.5281 8.9351 0.5476 0.5395 0.5465 8.9408 0.5557 8.8926 0.5356 8.9473 0.5534 8.9165 0.5452 0.5486 8.9125 0.5453 0.5466 8.9162 0.5456 0.5455 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 0.6659 -0.4332 -0.4182 -0.4102 -0.8001 0.4760 0.4631 0.4627 0.4495 -0.9111 0.4719 -0.9351 0.4524 0.4605 0.4535 -0.9408 0.4443 -0.8926 0.4644 -0.9473 0.4466 -0.9165 0.4548 0.4514 -0.9125 0.4547 0.4534 -0.9162 0.4544 0.4545 3.7127 0.9780 0.9781 0.9837 1.8482 0.7954 0.7709 0.8074 0.8257 1.6348 0.8004 1.6069 0.8066 0.7728 0.8227 1.6040 0.8251 1.6467 0.7952 1.5968 0.8268 1.6229 0.8232 0.7873 1.6237 0.7801 0.8213 1.6233 0.7850 0.8218 3.7127 0.9780 0.9781 0.9837 1.8482 0.7954 0.7709 0.8074 0.8257 1.6348 0.8004 1.6069 0.8066 0.7728 0.8227 1.6040 0.8251 1.6467 0.7952 1.5968 0.8268 1.6229 0.8232 0.7873 1.6237 0.7801 0.8213 1.6233 0.7850 0.8218 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7974 0.9211 0.9501 0.9179 0.6152 0.1214 0.1273 0.1706 0.7712 0.6810 0.6738 0.1505 0.6668 0.7735 0.1495 0.7314 0.6675 0.1604 0.1570 0.7068 0.1632 0.1207 0.7217 0.6819 0.1434 0.6596 0.7705 0.7753 0.6721 0.7684 0.6629 0 1 0 2 0 3 0 4 4 5 4 7 4 10 5 19 6 17 7 15 8 19 8 27 9 10 9 13 9 26 11 12 11 14 11 29 14 21 15 16 15 22 16 17 17 18 19 20 20 24 21 22 21 23 24 25 24 26 27 28 27 29 -0.013008639 -1010.055254815504 4.06088 -5.58885 -1.52797 11.24597 -13.00487 -1.75890 -6.28649 6.61053 0.32404 2.35232 5.97913 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:-.6072,-1.0482,.5531;.5912,-1.069,1.3494;-.4195,-1.9808,-.4833;-1.645,-1.4738,1.388;-.9008,.2668,.0571;-.3632,.5051,-.7357;-.8044,.3126,3.9699;-.6178,1.715,1.1235;1.1785,.2182,-2.1704;-3.2722,.195,-1.425;-2.5087,.2642,-.8187;3.1127,.1562,.6171;2.3829,-.3083,1.044;-3.7228,-.607,-1.1437;2.7781,1.0755,.5213;-.2906,2.4145,1.7223;-.0969,1.9232,2.5396;.1222,.5274,3.8209;.3897,-.089,3.128;.418,.8311,-2.2438;-.2417,.3568,-2.7889;2.0477,2.6619,.3275;1.2354,2.6115,.8808;1.7217,2.5801,-.5741;-1.6377,-.5825,-3.5125;-1.3662,-1.4679,-3.2523;-2.2868,-.3226,-2.8248;2.5129,-.9389,-1.8267;1.9674,-1.69,-1.5723;2.7981,-.5505,-.9696; 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 1066.5131771978 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.928e-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 0.014 sec Total time needed 0.024 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:-.6072,-1.0482,.5531;.5912,-1.069,1.3494;-.4195,-1.9808,-.4833;-1.645,-1.4738,1.388;-.9008,.2668,.0571;-.3632,.5051,-.7357;-.8044,.3126,3.9699;-.6178,1.715,1.1235;1.1785,.2182,-2.1704;-3.2722,.195,-1.425;-2.5087,.2642,-.8187;3.1127,.1562,.6171;2.3829,-.3083,1.044;-3.7228,-.607,-1.1437;2.7781,1.0755,.5213;-.2906,2.4145,1.7223;-.0969,1.9232,2.5396;.1222,.5274,3.8209;.3897,-.089,3.128;.418,.8311,-2.2438;-.2417,.3568,-2.7889;2.0477,2.6619,.3275;1.2354,2.6115,.8808;1.7217,2.5801,-.5741;-1.6377,-.5825,-3.5125;-1.3662,-1.4679,-3.2523;-2.2868,-.3226,-2.8248;2.5129,-.9389,-1.8267;1.9674,-1.69,-1.5723;2.7981,-.5505,-.9696; 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 2143 GEPOL Volume 1376.2848 GEPOL Surface-area 1020.9654 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14619154 1066.51317720 -2076.65936873 -3542.28717837 1465.62780964 -0.12495766 -2014.11037343 1003.96418189 2.00615760 61.000075547656 61.000075547656 122.000151095313 -64.224042943406 -5.523540392166 -69.747583335572 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 -681.4512 -681.1934 -681.1338 -530.2848 -530.1051 -529.9924 -529.9865 -529.9803 -529.8760 -529.7959 -529.7471 -529.6273 -191.5545 -35.1907 -33.8958 -33.8558 -30.3268 -30.2745 -30.1989 -30.0220 -29.8463 -29.7843 -29.5362 -29.5140 -29.1233 -16.9402 -16.0072 -15.9259 -15.8116 -15.7647 -15.7017 -15.6698 -15.6020 -15.5484 -15.4234 -14.8014 -14.6165 -13.1760 -12.8326 -12.7284 -12.5399 -12.4972 -12.4120 -12.3577 -12.2500 -12.1389 -12.0311 -11.9250 -11.5499 -11.4802 -11.1669 -10.7182 -10.0878 -9.9934 -9.9204 -9.8947 -9.8705 -9.7851 -9.7567 -9.6274 -9.5033 2.8368 3.7511 4.0876 4.6066 5.2046 5.7458 6.1521 6.4666 6.9008 7.4274 7.9739 8.2062 8.4080 8.7859 8.8482 9.0496 9.2186 9.5862 9.7160 9.9303 11.3011 13.3426 13.4402 14.3184 15.3889 22.0689 22.7229 23.1124 23.4309 23.6673 24.2076 24.3553 24.7746 25.1179 25.2436 25.5524 25.8004 26.0107 26.2132 26.4604 26.9470 27.0728 27.4098 27.6084 27.8682 27.9549 28.5097 28.7160 28.7809 28.8466 29.2205 29.8887 30.1676 30.7480 30.9597 31.3905 31.4107 31.6933 31.7633 31.8222 32.1232 32.1874 32.8065 32.8538 33.2429 33.4485 33.8734 34.0978 34.3753 34.7348 35.4072 35.8271 36.0622 36.2542 36.4589 36.9753 37.2673 37.5446 38.0440 38.7831 39.1465 39.2752 40.9756 41.5747 42.2350 43.3464 45.3222 46.4408 46.9950 47.3847 47.8440 48.0325 48.2433 48.2766 48.3246 48.3941 48.4950 48.6240 48.6998 48.7521 48.7616 48.8755 48.8962 48.9453 49.1012 49.1449 49.2350 49.3358 49.4057 49.4233 49.4948 49.5854 49.7798 49.8333 50.0501 50.5497 50.6705 51.4186 52.2984 52.8695 53.5471 53.7932 53.9993 54.4090 55.0936 55.5675 56.0786 56.5059 57.8231 64.0955 66.1494 66.6827 67.2100 67.9481 68.2038 68.4507 68.9666 69.4551 69.7685 70.3466 71.2170 72.0543 73.0476 73.6669 74.0984 74.2922 74.5213 75.0763 75.1922 75.6305 76.2551 85.7626 87.3378 89.0799 89.6529 270.9937 687.9696 689.2688 690.0966 692.2146 694.1348 694.3833 695.9560 696.0554 697.9031 890.7054 891.4696 899.1346 -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 0.665840 -0.433115 -0.418482 -0.410452 -0.799660 0.476133 0.463388 0.462394 0.449383 -0.911213 0.472045 -0.935544 0.452558 0.460412 0.453296 -0.941186 0.444708 -0.892054 0.464418 -0.947534 0.446750 -0.916770 0.454884 0.451603 -0.912506 0.454745 0.453434 -0.916245 0.454347 0.454426 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 4.3342 9.4331 9.4185 9.4105 8.7997 0.5239 0.5366 0.5376 0.5506 8.9112 0.5280 8.9355 0.5474 0.5396 0.5467 8.9412 0.5553 8.8921 0.5356 8.9475 0.5533 8.9168 0.5451 0.5484 8.9125 0.5453 0.5466 8.9162 0.5457 0.5456 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 0.6658 -0.4331 -0.4185 -0.4105 -0.7997 0.4761 0.4634 0.4624 0.4494 -0.9112 0.4720 -0.9355 0.4526 0.4604 0.4533 -0.9412 0.4447 -0.8921 0.4644 -0.9475 0.4467 -0.9168 0.4549 0.4516 -0.9125 0.4547 0.4534 -0.9162 0.4543 0.4544 3.7127 0.9780 0.9777 0.9834 1.8488 0.7952 0.7706 0.8077 0.8258 1.6347 0.8003 1.6063 0.8068 0.7728 0.8229 1.6039 0.8249 1.6478 0.7950 1.5963 0.8268 1.6225 0.8232 0.7866 1.6238 0.7800 0.8213 1.6231 0.7849 0.8218 3.7127 0.9780 0.9777 0.9834 1.8488 0.7952 0.7706 0.8077 0.8258 1.6347 0.8003 1.6063 0.8068 0.7728 0.8229 1.6039 0.8249 1.6478 0.7950 1.5963 0.8268 1.6225 0.8232 0.7866 1.6238 0.7800 0.8213 1.6231 0.7849 0.8218 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7971 0.9210 0.9500 0.9190 0.6147 0.1213 0.1275 0.1710 0.7711 0.6815 0.6743 0.1501 0.6666 0.7736 0.1498 0.7305 0.6679 0.1603 0.1569 0.7057 0.1637 0.1216 0.7221 0.6815 0.1438 0.6590 0.7710 0.7753 0.6719 0.7686 0.6630 0 1 0 2 0 3 0 4 4 5 4 7 4 10 5 19 6 17 7 15 8 19 8 27 9 10 9 13 9 26 11 12 11 14 11 29 14 21 15 16 15 22 16 17 17 18 19 20 20 24 21 22 21 23 24 25 24 26 27 28 27 29 -0.012994678 -1010.055261589058 4.05407 -5.58226 -1.52819 11.30892 -13.06448 -1.75556 -6.27475 6.59495 0.32020 2.34944 5.97180 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:-.6072,-1.0482,.5531;.5912,-1.069,1.3494;-.4195,-1.9808,-.4833;-1.645,-1.4738,1.388;-.9008,.2668,.0571;-.3632,.5051,-.7357;-.8044,.3126,3.9699;-.6178,1.715,1.1235;1.1785,.2182,-2.1704;-3.2722,.195,-1.425;-2.5087,.2642,-.8187;3.1127,.1562,.6171;2.3829,-.3083,1.044;-3.7228,-.607,-1.1437;2.7781,1.0755,.5213;-.2906,2.4145,1.7223;-.0969,1.9232,2.5396;.1222,.5274,3.8209;.3897,-.089,3.128;.418,.8311,-2.2438;-.2417,.3568,-2.7889;2.0477,2.6619,.3275;1.2354,2.6115,.8808;1.7217,2.5801,-.5741;-1.6377,-.5825,-3.5125;-1.3662,-1.4679,-3.2523;-2.2868,-.3226,-2.8248;2.5129,-.9389,-1.8267;1.9674,-1.69,-1.5723;2.7981,-.5505,-.9696; 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 1066.5131771978 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.928e-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 0.024 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:-.6072,-1.0482,.5531;.5912,-1.069,1.3494;-.4195,-1.9808,-.4833;-1.645,-1.4738,1.388;-.9008,.2668,.0571;-.3632,.5051,-.7357;-.8044,.3126,3.9699;-.6178,1.715,1.1235;1.1785,.2182,-2.1704;-3.2722,.195,-1.425;-2.5087,.2642,-.8187;3.1127,.1562,.6171;2.3829,-.3083,1.044;-3.7228,-.607,-1.1437;2.7781,1.0755,.5213;-.2906,2.4145,1.7223;-.0969,1.9232,2.5396;.1222,.5274,3.8209;.3897,-.089,3.128;.418,.8311,-2.2438;-.2417,.3568,-2.7889;2.0477,2.6619,.3275;1.2354,2.6115,.8808;1.7217,2.5801,-.5741;-1.6377,-.5825,-3.5125;-1.3662,-1.4679,-3.2523;-2.2868,-.3226,-2.8248;2.5129,-.9389,-1.8267;1.9674,-1.69,-1.5723;2.7981,-.5505,-.9696; 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 2143 GEPOL Volume 1376.2848 GEPOL Surface-area 1020.9654 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14615790 1066.51317720 -2076.65933510 -3542.28512606 1465.62579096 -0.12495677 -2014.10820976 1003.96205185 2.00615970 61.000075550014 61.000075550014 122.000151100028 -64.223981876880 -5.523537998569 -69.747519875449 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 -681.4530 -681.1926 -681.1336 -530.2828 -530.0994 -529.9912 -529.9791 -529.9764 -529.8761 -529.7964 -529.7464 -529.6277 -191.5542 -35.1908 -33.8962 -33.8555 -30.3259 -30.2737 -30.1977 -30.0206 -29.8454 -29.7840 -29.5359 -29.5130 -29.1232 -16.9402 -16.0069 -15.9249 -15.8103 -15.7641 -15.7011 -15.6688 -15.6019 -15.5479 -15.4232 -14.8014 -14.6164 -13.1759 -12.8321 -12.7282 -12.5395 -12.4968 -12.4111 -12.3573 -12.2492 -12.1379 -12.0308 -11.9242 -11.5498 -11.4801 -11.1669 -10.7181 -10.0872 -9.9918 -9.9200 -9.8929 -9.8694 -9.7846 -9.7559 -9.6271 -9.5032 2.8370 3.7513 4.0879 4.6071 5.2049 5.7459 6.1525 6.4670 6.9011 7.4277 7.9742 8.2065 8.4082 8.7862 8.8490 9.0498 9.2188 9.5867 9.7163 9.9308 11.3012 13.3427 13.4402 14.3186 15.3890 22.0693 22.7232 23.1126 23.4310 23.6677 24.2079 24.3558 24.7748 25.1182 25.2441 25.5527 25.8012 26.0112 26.2138 26.4609 26.9473 27.0730 27.4101 27.6088 27.8687 27.9553 28.5099 28.7167 28.7813 28.8474 29.2211 29.8889 30.1679 30.7482 30.9601 31.3909 31.4112 31.6935 31.7637 31.8228 32.1235 32.1883 32.8070 32.8541 33.2432 33.4489 33.8738 34.0980 34.3755 34.7349 35.4073 35.8274 36.0630 36.2544 36.4593 36.9754 37.2675 37.5448 38.0441 38.7833 39.1467 39.2755 40.9760 41.5748 42.2351 43.3466 45.3222 46.4409 46.9951 47.3851 47.8447 48.0330 48.2437 48.2771 48.3266 48.3944 48.4956 48.6243 48.7003 48.7531 48.7623 48.8767 48.8969 48.9459 49.1014 49.1453 49.2355 49.3363 49.4059 49.4239 49.4951 49.5859 49.7804 49.8340 50.0504 50.5501 50.6708 51.4192 52.2989 52.8698 53.5478 53.7937 53.9996 54.4097 55.0940 55.5681 56.0791 56.5061 57.8232 64.0956 66.1497 66.6829 67.2104 67.9490 68.2046 68.4517 68.9675 69.4553 69.7687 70.3468 71.2172 72.0545 73.0480 73.6679 74.0989 74.2925 74.5219 75.0776 75.1925 75.6309 76.2551 85.7626 87.3377 89.0801 89.6530 270.9939 687.9717 689.2716 690.0985 692.2183 694.1366 694.3847 695.9580 696.0567 697.9033 890.7045 891.4700 899.1345 -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 0.665850 -0.433134 -0.418477 -0.410451 -0.799672 0.476135 0.463382 0.462395 0.449379 -0.911141 0.472017 -0.935559 0.452564 0.460383 0.453281 -0.941204 0.444715 -0.892027 0.464408 -0.947527 0.446744 -0.916645 0.454831 0.451557 -0.912497 0.454741 0.453423 -0.916229 0.454341 0.454418 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 4.3341 9.4331 9.4185 9.4105 8.7997 0.5239 0.5366 0.5376 0.5506 8.9111 0.5280 8.9356 0.5474 0.5396 0.5467 8.9412 0.5553 8.8920 0.5356 8.9475 0.5533 8.9166 0.5452 0.5484 8.9125 0.5453 0.5466 8.9162 0.5457 0.5456 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 0.6659 -0.4331 -0.4185 -0.4105 -0.7997 0.4761 0.4634 0.4624 0.4494 -0.9111 0.4720 -0.9356 0.4526 0.4604 0.4533 -0.9412 0.4447 -0.8920 0.4644 -0.9475 0.4467 -0.9166 0.4548 0.4516 -0.9125 0.4547 0.4534 -0.9162 0.4543 0.4544 3.7126 0.9780 0.9777 0.9834 1.8488 0.7952 0.7706 0.8077 0.8258 1.6348 0.8003 1.6063 0.8068 0.7729 0.8230 1.6038 0.8249 1.6478 0.7950 1.5963 0.8268 1.6226 0.8233 0.7866 1.6238 0.7800 0.8214 1.6232 0.7849 0.8218 3.7126 0.9780 0.9777 0.9834 1.8488 0.7952 0.7706 0.8077 0.8258 1.6348 0.8003 1.6063 0.8068 0.7729 0.8230 1.6038 0.8249 1.6478 0.7950 1.5963 0.8268 1.6226 0.8233 0.7866 1.6238 0.7800 0.8214 1.6232 0.7849 0.8218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7971 0.9210 0.9500 0.9190 0.6147 0.1213 0.1275 0.1710 0.7711 0.6815 0.6743 0.1501 0.6666 0.7736 0.1498 0.7305 0.6679 0.1603 0.1569 0.7057 0.1637 0.1216 0.7221 0.6815 0.1438 0.6591 0.7711 0.7753 0.6719 0.7686 0.6630 0 1 0 2 0 3 0 4 4 5 4 7 4 10 5 19 6 17 7 15 8 19 8 27 9 10 9 13 9 26 11 12 11 14 11 29 14 21 15 16 15 22 16 17 17 18 19 20 20 24 21 22 21 23 24 25 24 26 27 28 27 29 -0.012994678 -1010.055227955729 4.05407 -5.58228 -1.52821 11.30892 -13.06435 -1.75543 -6.27475 6.59499 0.32024 2.34936 5.97160