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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0545,-1.7077,1.4958;-1.1674,-2.3416,.956;-.4059,-.9509,2.6133;.9077,-2.6504,1.8357;.4743,-.7514,.4736;1.1872,-.0412,.773;.6865,-1.1007,-.4638;2.3248,.8763,2.0723;-1.4412,.9418,1.8926;1.518,1.4561,-2.3275;.9362,-1.4324,-1.9208;1.4544,-.6316,-2.2214;.2575,2.5596,-1.8752;-.5789,2.0582,-1.7292;1.5163,-2.1956,-2.0213;.0459,3.2335,-2.5293;-1.7941,1.7294,1.4668;-1.9319,1.466,.5362;2.1057,.9915,1.14;1.5637,1.8307,1.0913;2.2199,.7854,-2.492;2.7965,.8561,-1.722;.5508,3.101,.8779;-.2924,2.6885,1.163;.4907,3.0883,-.0956;-1.8562,-1.3456,-2.1246;-2.0787,-1.85,-1.3349;-.8891,-1.4445,-2.1963;-1.996,1.1961,-1.2672;-1.9727,.2587,-1.5834;-2.7765,1.5884,-1.6723; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.6403814084 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 1.879e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0545,-1.7077,1.4958;-1.1674,-2.3416,.956;-.4059,-.9509,2.6133;.9077,-2.6504,1.8357;.4743,-.7514,.4736;1.1872,-.0412,.773;.6865,-1.1007,-.4638;2.3248,.8763,2.0723;-1.4412,.9418,1.8926;1.518,1.4561,-2.3275;.9362,-1.4324,-1.9208;1.4544,-.6316,-2.2214;.2575,2.5596,-1.8752;-.5789,2.0582,-1.7292;1.5163,-2.1956,-2.0213;.0459,3.2335,-2.5293;-1.7941,1.7294,1.4668;-1.9319,1.466,.5362;2.1057,.9915,1.14;1.5637,1.8307,1.0913;2.2199,.7854,-2.492;2.7965,.8561,-1.722;.5508,3.101,.8779;-.2924,2.6885,1.163;.4907,3.0883,-.0956;-1.8562,-1.3456,-2.1246;-2.0787,-1.85,-1.3349;-.8891,-1.4445,-2.1963;-1.996,1.1961,-1.2672;-1.9727,.2587,-1.5834;-2.7765,1.5884,-1.6723; 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 2204 GEPOL Volume 1385.1312 GEPOL Surface-area 1022.3093 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60750579 1090.64038141 -2101.24788720 -3573.22734008 1471.97945288 -0.08407164 -2014.92792079 1004.32041500 2.00626004 60.999938852916 60.999938852916 121.999877705833 -64.263719682615 -5.532930277231 -69.796649959845 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7013 -681.6315 -681.5311 -531.1015 -530.7340 -530.5989 -530.4514 -530.4440 -530.3315 -530.2723 -530.0827 -529.9921 -192.2286 -35.6754 -34.4017 -34.3004 -31.4649 -30.7691 -30.6540 -30.4503 -30.3293 -30.1251 -29.9651 -29.9326 -29.6341 -17.7785 -17.4451 -16.5057 -16.3141 -16.2816 -16.2125 -16.1140 -16.0235 -15.9779 -15.8237 -15.7269 -15.2897 -15.0484 -13.6276 -13.3905 -13.1555 -12.9502 -12.8235 -12.7232 -12.6140 -12.3365 -12.2848 -12.2023 -12.0060 -11.9018 -11.5388 -11.5093 -11.1309 -10.6435 -10.4394 -10.3221 -10.2482 -10.1740 -10.1532 -10.0080 -9.8912 2.6599 3.8652 3.9451 4.2356 5.0714 5.2018 5.3545 6.2010 6.7147 7.0883 7.3020 7.8530 8.0137 8.2331 8.5404 8.9339 9.0079 9.3759 9.7803 9.8037 10.1049 11.3085 11.5613 13.2257 13.6951 15.0405 21.1114 22.2317 22.6433 22.9379 23.1672 23.2984 23.7005 24.1073 24.5719 24.6770 24.8055 25.2868 25.3559 25.7582 26.2007 26.4850 26.7253 26.8167 27.6866 27.7362 27.9671 28.3058 28.7293 28.8599 29.0820 29.7551 29.9938 30.2917 30.5630 30.7685 31.0820 31.2400 31.4537 31.8268 31.9651 32.1426 32.3765 32.4925 32.5598 32.8899 33.0185 33.2612 33.3815 33.6060 34.2121 34.5370 34.6822 35.0494 35.2240 35.4232 35.8251 36.3570 36.8044 36.9955 37.4157 37.6401 38.5983 38.9663 39.3479 41.3068 42.0308 42.6560 45.3087 45.9424 46.5259 47.1787 47.4709 47.6880 47.9001 47.9209 48.0070 48.1253 48.1825 48.2099 48.2351 48.3203 48.3773 48.4416 48.5780 48.6188 48.6414 48.6554 48.7596 48.8399 48.8686 49.0102 49.0497 49.1396 49.5715 49.7597 50.4176 50.7583 51.6394 51.8170 52.4605 52.5960 52.8519 53.5224 53.7438 53.9696 54.2028 54.8555 55.6246 56.7896 60.6224 66.2051 67.2470 67.3921 67.9484 68.2869 68.8844 69.0189 69.4892 69.7927 69.9233 69.9768 70.2316 73.2467 73.8621 74.2362 74.5764 74.8031 75.2013 75.5642 75.7500 77.3522 80.6621 82.3441 88.2938 88.9434 88.9980 270.3719 687.3854 688.7917 691.5576 692.8465 694.1378 695.0382 696.1535 696.5390 699.1328 890.7516 890.8913 899.4087 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.710771 -0.395991 -0.403895 -0.392971 -0.825827 0.528954 0.529813 0.477686 0.458813 0.470941 -0.898918 0.486024 -0.894151 0.477354 0.483215 0.471924 -0.920240 0.460401 -0.907795 0.475469 -0.908337 0.460984 -0.935658 0.451507 0.455888 -0.900784 0.461295 0.471112 -0.895353 0.475333 0.472438 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 B F F F O H 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 4.2892 9.3960 9.4039 9.3930 8.8258 0.4710 0.4702 0.5223 0.5412 0.5291 8.8989 0.5140 8.8942 0.5226 0.5168 0.5281 8.9202 0.5396 8.9078 0.5245 8.9083 0.5390 8.9357 0.5485 0.5441 8.9008 0.5387 0.5289 8.8954 0.5247 0.5276 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7108 -0.3960 -0.4039 -0.3930 -0.8258 0.5290 0.5298 0.4777 0.4588 0.4709 -0.8989 0.4860 -0.8942 0.4774 0.4832 0.4719 -0.9202 0.4604 -0.9078 0.4755 -0.9083 0.4610 -0.9357 0.4515 0.4559 -0.9008 0.4613 0.4711 -0.8954 0.4753 0.4724 3.6586 1.0054 0.9942 1.0110 1.8004 0.7400 0.7415 0.7578 0.7924 0.8014 1.7110 0.7891 1.6996 0.7939 0.7528 0.7623 1.6217 0.8095 1.6648 0.8030 1.6477 0.7755 1.6171 0.8234 0.8122 1.6567 0.7805 0.7947 1.6985 0.8003 0.7609 3.6586 1.0054 0.9942 1.0110 1.8004 0.7400 0.7415 0.7578 0.7924 0.8014 1.7110 0.7891 1.6996 0.7939 0.7528 0.7623 1.6217 0.8095 1.6648 0.8030 1.6477 0.7755 1.6171 0.8234 0.8122 1.6567 0.7805 0.7947 1.6985 0.8003 0.7609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9522 0.9164 0.9789 0.7510 0.4757 0.5129 0.2534 0.2156 0.7554 0.7460 0.1446 0.6571 0.5960 0.7492 0.1051 0.1896 0.6380 0.7607 0.1179 0.1502 0.6849 0.1481 0.1222 0.6022 0.1988 0.7671 0.6751 0.6953 0.7599 0.6886 0.1728 0.6253 0.7598 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 8 16 9 12 9 20 10 11 10 14 10 27 11 20 12 13 12 15 12 24 13 28 16 17 16 23 17 28 18 19 19 22 20 21 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.013675396 -1010.514280044842 2.03123 -1.26073 0.77050 19.68740 -18.23944 1.44796 -18.69784 15.42788 -3.26997 3.65827 9.29859 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0545,-1.7076,1.4957;-1.166,-2.3424,.954;-.4087,-.9501,2.6118;.9071,-2.6498,1.8389;.476,-.7519,.4742;1.1879,-.0414,.7751;.689,-1.1013,-.4629;2.3263,.8767,2.0726;-1.444,.9419,1.8924;1.5179,1.4571,-2.3248;.9368,-1.433,-1.9203;1.4541,-.6319,-2.2211;.2574,2.5611,-1.8744;-.5789,2.0593,-1.7294;1.5169,-2.196,-2.0224;.0464,3.2349,-2.5286;-1.7956,1.73,1.4662;-1.933,1.4666,.5356;2.107,.9911,1.1404;1.5655,1.8306,1.0904;2.2174,.7857,-2.4933;2.7998,.8566,-1.729;.5507,3.0998,.879;-.2926,2.6872,1.1636;.4908,3.088,-.0945;-1.8571,-1.3468,-2.1241;-2.0803,-1.85,-1.3338;-.8902,-1.4463,-2.1953;-1.996,1.1964,-1.2682;-1.9731,.2589,-1.5838;-2.7763,1.5886,-1.6734; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.5614425486 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 1.878e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.043 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0545,-1.7076,1.4957;-1.166,-2.3424,.954;-.4087,-.9501,2.6118;.9071,-2.6498,1.8389;.476,-.7519,.4742;1.1879,-.0414,.7751;.689,-1.1013,-.4629;2.3263,.8767,2.0726;-1.444,.9419,1.8924;1.5179,1.4571,-2.3248;.9368,-1.433,-1.9203;1.4541,-.6319,-2.2211;.2574,2.5611,-1.8744;-.5789,2.0593,-1.7294;1.5169,-2.196,-2.0224;.0464,3.2349,-2.5286;-1.7956,1.73,1.4662;-1.933,1.4666,.5356;2.107,.9911,1.1404;1.5655,1.8306,1.0904;2.2174,.7857,-2.4933;2.7998,.8566,-1.729;.5507,3.0998,.879;-.2926,2.6872,1.1636;.4908,3.088,-.0945;-1.8571,-1.3468,-2.1241;-2.0803,-1.85,-1.3338;-.8902,-1.4463,-2.1953;-1.996,1.1964,-1.2682;-1.9731,.2589,-1.5838;-2.7763,1.5886,-1.6734; 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 2206 GEPOL Volume 1384.9803 GEPOL Surface-area 1022.2186 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60755782 1090.56144255 -2101.16900037 -3573.07965028 1471.91064991 -0.08400316 -2014.93322478 1004.32566696 2.00625483 60.999935685968 60.999935685968 121.999871371936 -64.264124509928 -5.532948702473 -69.797073212401 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-16.1147 -16.0356 -15.9840 -15.8228 -15.7274 -15.2897 -15.0482 -13.6270 -13.3895 -13.1564 -12.9500 -12.8231 -12.7235 -12.6132 -12.3360 -12.2849 -12.2041 -12.0073 -11.9012 -11.5401 -11.5089 -11.1320 -10.6438 -10.4394 -10.3231 -10.2485 -10.1749 -10.1625 -10.0076 -9.8914 2.6615 3.8670 3.9459 4.2365 5.0722 5.2017 5.3546 6.2020 6.7149 7.0874 7.3042 7.8532 8.0128 8.2308 8.5448 8.9329 9.0083 9.3749 9.7781 9.8078 10.1049 11.3077 11.5609 13.2247 13.6945 15.0398 21.1138 22.2388 22.6415 22.9386 23.1672 23.3034 23.7023 24.1036 24.5720 24.6765 24.8018 25.2878 25.3569 25.7586 26.2003 26.4872 26.7266 26.8180 27.6870 27.7370 27.9638 28.3060 28.7247 28.8572 29.0825 29.7514 29.9929 30.2919 30.5630 30.7651 31.0818 31.2387 31.4521 31.8284 31.9625 32.1460 32.3767 32.4849 32.5583 32.8874 33.0184 33.2595 33.3792 33.6061 34.2110 34.5334 34.6762 35.0429 35.2237 35.4086 35.8221 36.3586 36.8029 36.9963 37.4156 37.6375 38.5986 38.9644 39.3510 41.3077 42.0317 42.6623 45.3065 45.9459 46.5301 47.1771 47.4701 47.6858 47.9003 47.9181 48.0060 48.1231 48.1805 48.2108 48.2364 48.3209 48.3762 48.4391 48.5738 48.6156 48.6397 48.6536 48.7575 48.8382 48.8660 49.0131 49.0468 49.1384 49.5718 49.7637 50.4196 50.7597 51.6349 51.8168 52.4583 52.5976 52.8509 53.5260 53.7439 53.9708 54.2064 54.8534 55.6255 56.7899 60.6302 66.2029 67.2415 67.3936 67.9668 68.3057 68.8965 69.0235 69.4892 69.7943 69.9229 69.9790 70.2324 73.2414 73.8585 74.2374 74.5906 74.8046 75.2058 75.5543 75.7684 77.3468 80.6646 82.3447 88.2909 88.9472 89.0000 270.3753 687.3825 688.7929 691.5561 692.8411 694.1394 695.0313 696.1497 696.5379 699.1265 890.7529 890.8913 899.4071 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.710636 -0.396014 -0.403842 -0.392972 -0.825763 0.529000 0.529832 0.477659 0.458796 0.471063 -0.898902 0.486075 -0.894110 0.477363 0.483173 0.471923 -0.920213 0.460395 -0.907821 0.475480 -0.908550 0.461044 -0.935689 0.451502 0.455905 -0.900776 0.461294 0.471068 -0.895324 0.475321 0.472448 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 B F F F O H 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 4.2894 9.3960 9.4038 9.3930 8.8258 0.4710 0.4702 0.5223 0.5412 0.5289 8.8989 0.5139 8.8941 0.5226 0.5168 0.5281 8.9202 0.5396 8.9078 0.5245 8.9086 0.5390 8.9357 0.5485 0.5441 8.9008 0.5387 0.5289 8.8953 0.5247 0.5276 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7106 -0.3960 -0.4038 -0.3930 -0.8258 0.5290 0.5298 0.4777 0.4588 0.4711 -0.8989 0.4861 -0.8941 0.4774 0.4832 0.4719 -0.9202 0.4604 -0.9078 0.4755 -0.9086 0.4610 -0.9357 0.4515 0.4559 -0.9008 0.4613 0.4711 -0.8953 0.4753 0.4724 3.6588 1.0053 0.9943 1.0110 1.8004 0.7400 0.7415 0.7578 0.7924 0.8014 1.7110 0.7890 1.6996 0.7939 0.7528 0.7623 1.6218 0.8095 1.6648 0.8030 1.6474 0.7753 1.6171 0.8234 0.8121 1.6566 0.7805 0.7947 1.6985 0.8003 0.7609 3.6588 1.0053 0.9943 1.0110 1.8004 0.7400 0.7415 0.7578 0.7924 0.8014 1.7110 0.7890 1.6996 0.7939 0.7528 0.7623 1.6218 0.8095 1.6648 0.8030 1.6474 0.7753 1.6171 0.8234 0.8121 1.6566 0.7805 0.7947 1.6985 0.8003 0.7609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9521 0.9164 0.9789 0.7513 0.4755 0.5128 0.2535 0.2157 0.7554 0.7460 0.1446 0.6569 0.5961 0.7493 0.1049 0.1894 0.6380 0.7607 0.1179 0.1502 0.6849 0.1482 0.1222 0.6022 0.1987 0.7672 0.6751 0.6952 0.7599 0.6888 0.1726 0.6255 0.7598 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 8 16 9 12 9 20 10 11 10 14 10 27 11 20 12 13 12 15 12 24 13 28 16 17 16 23 17 28 18 19 19 22 20 21 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.013669336 -1010.514354873677 2.03968 -1.26145 0.77823 19.68795 -18.23692 1.45103 -18.69900 15.42678 -3.27222 3.66314 9.31095 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0537,-1.707,1.4963;-1.166,-2.3407,.9546;-.4068,-.9486,2.612;.9063,-2.6504,1.8405;.4784,-.7526,.4747;1.1912,-.0427,.7749;.6887,-1.1025,-.4629;2.3294,.8749,2.0728;-1.447,.9426,1.8911;1.5158,1.4559,-2.3286;.9382,-1.4332,-1.9205;1.455,-.632,-2.2217;.2585,2.5622,-1.8743;-.5783,2.0613,-1.7291;1.5183,-2.1962,-2.0227;.0476,3.2375,-2.527;-1.7984,1.731,1.4652;-1.9357,1.4677,.5346;2.1084,.9912,1.1415;1.5642,1.8292,1.0941;2.2176,.787,-2.4952;2.7975,.8582,-1.7302;.5504,3.0983,.88;-.2933,2.6864,1.1642;.4912,3.0861,-.0935;-1.8585,-1.3484,-2.1228;-2.0813,-1.8516,-1.3324;-.8917,-1.4475,-2.1945;-1.996,1.197,-1.2699;-1.9734,.2594,-1.5848;-2.776,1.5893,-1.6754; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.3703756180 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 1.878e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0537,-1.707,1.4963;-1.166,-2.3407,.9546;-.4068,-.9486,2.612;.9063,-2.6504,1.8405;.4784,-.7526,.4747;1.1912,-.0427,.7749;.6887,-1.1025,-.4629;2.3294,.8749,2.0728;-1.447,.9426,1.8911;1.5158,1.4559,-2.3286;.9382,-1.4332,-1.9205;1.455,-.632,-2.2217;.2585,2.5622,-1.8743;-.5783,2.0613,-1.7291;1.5183,-2.1962,-2.0227;.0476,3.2375,-2.527;-1.7984,1.731,1.4652;-1.9357,1.4677,.5346;2.1084,.9912,1.1415;1.5642,1.8292,1.0941;2.2176,.787,-2.4952;2.7975,.8582,-1.7302;.5504,3.0983,.88;-.2933,2.6864,1.1642;.4912,3.0861,-.0935;-1.8585,-1.3484,-2.1228;-2.0813,-1.8516,-1.3324;-.8917,-1.4475,-2.1945;-1.996,1.197,-1.2699;-1.9734,.2594,-1.5848;-2.776,1.5893,-1.6754; 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 2206 GEPOL Volume 1385.1000 GEPOL Surface-area 1022.4562 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1010.60745168 1090.37037562 -2100.97782730 -3572.69468655 1471.71685925 -0.08403821 -2014.93398517 1004.32653348 2.00625386 60.999936131238 60.999936131238 121.999872262475 -64.264500040821 -5.532905693367 -69.797405734188 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6979 -681.6305 -681.5291 -531.1021 -530.7328 -530.5973 -530.4535 -530.4435 -530.3336 -530.2683 -530.0839 -529.9922 -192.2269 -35.6744 -34.4005 -34.2983 -31.4652 -30.7707 -30.6545 -30.4549 -30.3300 -30.1264 -29.9714 -29.9389 -29.6355 -17.7782 -17.4502 -16.5076 -16.3178 -16.2836 -16.2135 -16.1148 -16.0374 -15.9840 -15.8221 -15.7278 -15.2885 -15.0476 -13.6248 -13.3884 -13.1541 -12.9492 -12.8223 -12.7232 -12.6121 -12.3344 -12.2837 -12.2038 -12.0065 -11.9014 -11.5397 -11.5081 -11.1301 -10.6429 -10.4397 -10.3241 -10.2480 -10.1759 -10.1576 -10.0082 -9.8927 2.6616 3.8672 3.9453 4.2360 5.0705 5.2008 5.3610 6.2024 6.7151 7.0869 7.3022 7.8515 8.0130 8.2279 8.5442 8.9308 9.0091 9.3755 9.7722 9.8058 10.1040 11.3115 11.5628 13.2264 13.6949 15.0419 21.1207 22.2443 22.6463 22.9417 23.1677 23.3091 23.6980 24.1034 24.5748 24.6764 24.8071 25.2881 25.3576 25.7603 26.2009 26.4923 26.7296 26.8164 27.6864 27.7334 27.9555 28.3115 28.7227 28.8560 29.0734 29.7463 29.9892 30.2933 30.5691 30.7584 31.0780 31.2348 31.4560 31.8242 31.9656 32.1449 32.3753 32.4833 32.5572 32.8904 33.0201 33.2591 33.3785 33.6014 34.2083 34.5286 34.6764 35.0455 35.2237 35.4207 35.8159 36.3580 36.8034 36.9939 37.4195 37.6361 38.6016 38.9714 39.3433 41.3134 42.0356 42.6567 45.3047 45.9531 46.5344 47.1756 47.4677 47.6837 47.9012 47.9166 48.0048 48.1243 48.1826 48.2132 48.2347 48.3227 48.3760 48.4396 48.5743 48.6154 48.6366 48.6510 48.7578 48.8391 48.8666 49.0169 49.0465 49.1368 49.5682 49.7598 50.4240 50.7599 51.6402 51.8179 52.4558 52.5955 52.8540 53.5273 53.7468 53.9728 54.2100 54.8509 55.6247 56.7934 60.6388 66.2014 67.2298 67.3931 67.9676 68.3043 68.8968 69.0232 69.4883 69.7943 69.9288 69.9808 70.2337 73.2352 73.8558 74.2362 74.5814 74.8013 75.2050 75.5430 75.7584 77.3491 80.6641 82.3502 88.2889 88.9530 88.9959 270.3798 687.3796 688.7937 691.5571 692.8334 694.1292 695.0282 696.1400 696.5353 699.1219 890.7529 890.8921 899.4067 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.710508 -0.396134 -0.403828 -0.393013 -0.825616 0.529026 0.529858 0.477641 0.458836 0.470980 -0.898944 0.486045 -0.894107 0.477373 0.483165 0.471939 -0.920149 0.460371 -0.907859 0.475555 -0.908484 0.460998 -0.935672 0.451510 0.455908 -0.900684 0.461308 0.470991 -0.895253 0.475277 0.472456 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 B F F F O H 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 4.2895 9.3961 9.4038 9.3930 8.8256 0.4710 0.4701 0.5224 0.5412 0.5290 8.8989 0.5140 8.8941 0.5226 0.5168 0.5281 8.9201 0.5396 8.9079 0.5244 8.9085 0.5390 8.9357 0.5485 0.5441 8.9007 0.5387 0.5290 8.8953 0.5247 0.5275 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7105 -0.3961 -0.4038 -0.3930 -0.8256 0.5290 0.5299 0.4776 0.4588 0.4710 -0.8989 0.4860 -0.8941 0.4774 0.4832 0.4719 -0.9201 0.4604 -0.9079 0.4756 -0.9085 0.4610 -0.9357 0.4515 0.4559 -0.9007 0.4613 0.4710 -0.8953 0.4753 0.4725 3.6590 1.0052 0.9943 1.0110 1.8006 0.7399 0.7415 0.7578 0.7923 0.8015 1.7108 0.7891 1.6997 0.7939 0.7528 0.7623 1.6218 0.8095 1.6647 0.8029 1.6473 0.7754 1.6171 0.8234 0.8122 1.6567 0.7805 0.7948 1.6985 0.8004 0.7609 3.6590 1.0052 0.9943 1.0110 1.8006 0.7399 0.7415 0.7578 0.7923 0.8015 1.7108 0.7891 1.6997 0.7939 0.7528 0.7623 1.6218 0.8095 1.6647 0.8029 1.6473 0.7754 1.6171 0.8234 0.8122 1.6567 0.7805 0.7948 1.6985 0.8004 0.7609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9519 0.9165 0.9788 0.7516 0.4754 0.5128 0.2536 0.2157 0.7554 0.7460 0.1446 0.6571 0.5963 0.7493 0.1046 0.1892 0.6381 0.7607 0.1179 0.1500 0.6850 0.1481 0.1221 0.6021 0.1988 0.7672 0.6751 0.6952 0.7598 0.6892 0.1724 0.6258 0.7598 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 8 16 9 12 9 20 10 11 10 14 10 27 11 20 12 13 12 15 12 24 13 28 16 17 16 23 17 28 18 19 19 22 20 21 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.013661708 -1010.514298254130 2.03075 -1.25869 0.77206 19.67884 -18.23108 1.44776 -18.70553 15.43258 -3.27295 3.66119 9.30601 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0529,-1.7068,1.4968;-1.1642,-2.3417,.9541;-.4076,-.9481,2.6118;.9073,-2.6495,1.8429;.48,-.7531,.4752;1.1927,-.0431,.7756;.6902,-1.1031,-.4623;2.3294,.8751,2.0749;-1.4501,.943,1.89;1.5161,1.4581,-2.3298;.9385,-1.434,-1.9201;1.4539,-.6323,-2.2224;.2589,2.5643,-1.8733;-.5773,2.0621,-1.7293;1.5191,-2.1964,-2.0229;.048,3.2392,-2.5263;-1.8009,1.7317,1.4641;-1.9376,1.4685,.5334;2.1099,.9902,1.143;1.5669,1.8289,1.0933;2.216,.7874,-2.4973;2.7984,.8576,-1.734;.5505,3.0963,.8814;-.2934,2.6846,1.1653;.4908,3.0857,-.0922;-1.8599,-1.3494,-2.1217;-2.0827,-1.8524,-1.3312;-.8933,-1.4487,-2.1938;-1.9961,1.1978,-1.2715;-1.9739,.2601,-1.5856;-2.776,1.59,-1.6774; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.1941155026 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 1.879e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0529,-1.7068,1.4968;-1.1642,-2.3417,.9541;-.4076,-.9481,2.6118;.9073,-2.6495,1.8429;.48,-.7531,.4752;1.1927,-.0431,.7756;.6902,-1.1031,-.4623;2.3294,.8751,2.0749;-1.4501,.943,1.89;1.5161,1.4581,-2.3298;.9385,-1.434,-1.9201;1.4539,-.6323,-2.2224;.2589,2.5643,-1.8733;-.5773,2.0621,-1.7293;1.5191,-2.1964,-2.0229;.048,3.2392,-2.5263;-1.8009,1.7317,1.4641;-1.9376,1.4685,.5334;2.1099,.9902,1.143;1.5669,1.8289,1.0933;2.216,.7874,-2.4973;2.7984,.8576,-1.734;.5505,3.0963,.8814;-.2934,2.6846,1.1653;.4908,3.0857,-.0922;-1.8599,-1.3494,-2.1217;-2.0827,-1.8524,-1.3312;-.8933,-1.4487,-2.1938;-1.9961,1.1978,-1.2715;-1.9739,.2601,-1.5856;-2.776,1.59,-1.6774; 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 2205 GEPOL Volume 1385.2171 GEPOL Surface-area 1022.6332 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60741107 1090.19411550 -2100.80152658 -3572.35103089 1471.54950432 -0.08402060 -2014.93295646 1004.32554539 2.00625481 60.999934953857 60.999934953857 121.999869907714 -64.264432590626 -5.532852029014 -69.797284619640 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6957 -681.6310 -681.5264 -531.1075 -530.7267 -530.5950 -530.4547 -530.4431 -530.3332 -530.2713 -530.0841 -529.9935 -192.2264 -35.6732 -34.3996 -34.2967 -31.4658 -30.7684 -30.6540 -30.4538 -30.3295 -30.1267 -29.9708 -29.9385 -29.6359 -17.7786 -17.4521 -16.5056 -16.3180 -16.2841 -16.2138 -16.1140 -16.0370 -15.9835 -15.8218 -15.7278 -15.2875 -15.0469 -13.6225 -13.3874 -13.1529 -12.9483 -12.8214 -12.7237 -12.6104 -12.3328 -12.2829 -12.2041 -12.0065 -11.9009 -11.5395 -11.5073 -11.1295 -10.6426 -10.4391 -10.3242 -10.2485 -10.1764 -10.1566 -10.0076 -9.8932 2.6616 3.8673 3.9442 4.2351 5.0700 5.1999 5.3584 6.2024 6.7149 7.0868 7.3015 7.8505 8.0112 8.2246 8.5423 8.9292 9.0098 9.3729 9.7683 9.8039 10.1040 11.3107 11.5625 13.2260 13.6945 15.0410 21.1230 22.2462 22.6480 22.9419 23.1701 23.3132 23.7004 24.0994 24.5767 24.6760 24.8062 25.2895 25.3572 25.7599 26.2013 26.4894 26.7315 26.8187 27.6865 27.7338 27.9509 28.3107 28.7212 28.8525 29.0721 29.7425 29.9882 30.2933 30.5695 30.7536 31.0751 31.2312 31.4516 31.8237 31.9657 32.1404 32.3754 32.4783 32.5568 32.8924 33.0186 33.2573 33.3755 33.5999 34.2066 34.5237 34.6732 35.0418 35.2235 35.4138 35.8144 36.3584 36.8006 36.9912 37.4204 37.6324 38.6014 38.9678 39.3461 41.3093 42.0324 42.6574 45.3075 45.9557 46.5336 47.1742 47.4675 47.6815 47.9008 47.9166 48.0044 48.1239 48.1830 48.2131 48.2355 48.3227 48.3752 48.4383 48.5743 48.6157 48.6369 48.6513 48.7570 48.8389 48.8641 49.0174 49.0458 49.1351 49.5665 49.7598 50.4288 50.7597 51.6375 51.8196 52.4540 52.5984 52.8545 53.5307 53.7476 53.9731 54.2094 54.8492 55.6250 56.7921 60.6415 66.2026 67.2214 67.3899 67.9618 68.2998 68.8914 69.0175 69.4839 69.7891 69.9214 69.9784 70.2309 73.2288 73.8555 74.2289 74.5803 74.7957 75.2080 75.5278 75.7546 77.3484 80.6663 82.3525 88.2868 88.9547 88.9926 270.3808 687.3757 688.7903 691.5534 692.8250 694.1239 695.0187 696.1323 696.5314 699.1157 890.7536 890.8914 899.4054 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.710457 -0.396242 -0.403804 -0.393063 -0.825596 0.529070 0.529885 0.477672 0.458825 0.470972 -0.898861 0.485954 -0.894054 0.477348 0.483131 0.471959 -0.920071 0.460341 -0.907861 0.475555 -0.908525 0.461052 -0.935693 0.451490 0.455938 -0.900603 0.461313 0.470888 -0.895182 0.475233 0.472471 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 B F F F O H 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 4.2895 9.3962 9.4038 9.3931 8.8256 0.4709 0.4701 0.5223 0.5412 0.5290 8.8989 0.5140 8.8941 0.5227 0.5169 0.5280 8.9201 0.5397 8.9079 0.5244 8.9085 0.5389 8.9357 0.5485 0.5441 8.9006 0.5387 0.5291 8.8952 0.5248 0.5275 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7105 -0.3962 -0.4038 -0.3931 -0.8256 0.5291 0.5299 0.4777 0.4588 0.4710 -0.8989 0.4860 -0.8941 0.4773 0.4831 0.4720 -0.9201 0.4603 -0.9079 0.4756 -0.9085 0.4611 -0.9357 0.4515 0.4559 -0.9006 0.4613 0.4709 -0.8952 0.4752 0.4725 3.6590 1.0050 0.9943 1.0109 1.8006 0.7399 0.7415 0.7578 0.7923 0.8015 1.7108 0.7892 1.6997 0.7939 0.7528 0.7623 1.6219 0.8095 1.6647 0.8029 1.6473 0.7753 1.6170 0.8234 0.8121 1.6567 0.7805 0.7948 1.6986 0.8004 0.7608 3.6590 1.0050 0.9943 1.0109 1.8006 0.7399 0.7415 0.7578 0.7923 0.8015 1.7108 0.7892 1.6997 0.7939 0.7528 0.7623 1.6219 0.8095 1.6647 0.8029 1.6473 0.7753 1.6170 0.8234 0.8121 1.6567 0.7805 0.7948 1.6986 0.8004 0.7608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9517 0.9167 0.9787 0.7519 0.4753 0.5128 0.2536 0.2157 0.7554 0.7461 0.1445 0.6572 0.5965 0.7493 0.1044 0.1891 0.6383 0.7607 0.1180 0.1499 0.6851 0.1481 0.1221 0.6022 0.1987 0.7672 0.6752 0.6951 0.7598 0.6894 0.1722 0.6261 0.7598 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 8 16 9 12 9 20 10 11 10 14 10 27 11 20 12 13 12 15 12 24 13 28 16 17 16 23 17 28 18 19 19 22 20 21 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.013654091 -1010.514299748772 2.02674 -1.25190 0.77484 19.67951 -18.22757 1.45194 -18.71357 15.43598 -3.27759 3.66758 9.32224 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0529,-1.7068,1.4968;-1.1642,-2.3417,.9541;-.4076,-.9481,2.6118;.9073,-2.6495,1.8429;.48,-.7531,.4752;1.1927,-.0431,.7756;.6902,-1.1031,-.4623;2.3294,.8751,2.0749;-1.4501,.943,1.89;1.5161,1.4581,-2.3298;.9385,-1.434,-1.9201;1.4539,-.6323,-2.2224;.2589,2.5643,-1.8733;-.5773,2.0621,-1.7293;1.5191,-2.1964,-2.0229;.048,3.2392,-2.5263;-1.8009,1.7317,1.4641;-1.9376,1.4685,.5334;2.1099,.9902,1.143;1.5669,1.8289,1.0933;2.216,.7874,-2.4973;2.7984,.8576,-1.734;.5505,3.0963,.8814;-.2934,2.6846,1.1653;.4908,3.0857,-.0922;-1.8599,-1.3494,-2.1217;-2.0827,-1.8524,-1.3312;-.8933,-1.4487,-2.1938;-1.9961,1.1978,-1.2715;-1.9739,.2601,-1.5856;-2.776,1.59,-1.6774; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1090.1941155026 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 1.879e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.045 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0529,-1.7068,1.4968;-1.1642,-2.3417,.9541;-.4076,-.9481,2.6118;.9073,-2.6495,1.8429;.48,-.7531,.4752;1.1927,-.0431,.7756;.6902,-1.1031,-.4623;2.3294,.8751,2.0749;-1.4501,.943,1.89;1.5161,1.4581,-2.3298;.9385,-1.434,-1.9201;1.4539,-.6323,-2.2224;.2589,2.5643,-1.8733;-.5773,2.0621,-1.7293;1.5191,-2.1964,-2.0229;.048,3.2392,-2.5263;-1.8009,1.7317,1.4641;-1.9376,1.4685,.5334;2.1099,.9902,1.143;1.5669,1.8289,1.0933;2.216,.7874,-2.4973;2.7984,.8576,-1.734;.5505,3.0963,.8814;-.2934,2.6846,1.1653;.4908,3.0857,-.0922;-1.8599,-1.3494,-2.1217;-2.0827,-1.8524,-1.3312;-.8933,-1.4487,-2.1938;-1.9961,1.1978,-1.2715;-1.9739,.2601,-1.5856;-2.776,1.59,-1.6774; 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 2205 GEPOL Volume 1385.2171 GEPOL Surface-area 1022.6332 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60741212 1090.19411550 -2100.80152762 -3572.35097118 1471.54944356 -0.08403555 -2014.93291327 1004.32550115 2.00625486 60.999934975693 60.999934975693 121.999869951386 -64.264449197893 -5.532852238416 -69.797301436309 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6975 -681.6304 -681.5281 -531.1022 -530.7306 -530.5964 -530.4532 -530.4434 -530.3322 -530.2708 -530.0848 -529.9914 -192.2261 -35.6734 -34.3998 -34.2969 -31.4648 -30.7688 -30.6541 -30.4535 -30.3294 -30.1268 -29.9706 -29.9385 -29.6356 -17.7780 -17.4512 -16.5064 -16.3185 -16.2843 -16.2135 -16.1138 -16.0368 -15.9832 -15.8218 -15.7273 -15.2875 -15.0470 -13.6230 -13.3874 -13.1529 -12.9484 -12.8216 -12.7235 -12.6105 -12.3327 -12.2829 -12.2039 -12.0065 -11.9011 -11.5395 -11.5075 -11.1288 -10.6428 -10.4395 -10.3240 -10.2483 -10.1762 -10.1567 -10.0075 -9.8930 2.6616 3.8673 3.9442 4.2351 5.0698 5.1999 5.3585 6.2024 6.7149 7.0869 7.3016 7.8505 8.0113 8.2248 8.5423 8.9292 9.0100 9.3730 9.7685 9.8039 10.1043 11.3111 11.5629 13.2262 13.6947 15.0411 21.1231 22.2463 22.6480 22.9421 23.1701 23.3133 23.7005 24.0995 24.5769 24.6759 24.8063 25.2895 25.3572 25.7600 26.2013 26.4895 26.7317 26.8186 27.6865 27.7338 27.9508 28.3107 28.7214 28.8527 29.0720 29.7426 29.9883 30.2934 30.5696 30.7535 31.0749 31.2312 31.4517 31.8237 31.9658 32.1403 32.3755 32.4782 32.5567 32.8919 33.0186 33.2573 33.3754 33.6000 34.2065 34.5238 34.6731 35.0417 35.2234 35.4140 35.8146 36.3583 36.8005 36.9913 37.4203 37.6325 38.6016 38.9679 39.3461 41.3097 42.0327 42.6575 45.3077 45.9557 46.5337 47.1745 47.4677 47.6817 47.9010 47.9166 48.0044 48.1238 48.1830 48.2129 48.2354 48.3231 48.3754 48.4385 48.5744 48.6157 48.6368 48.6513 48.7570 48.8387 48.8645 49.0174 49.0460 49.1354 49.5664 49.7597 50.4289 50.7598 51.6376 51.8196 52.4539 52.5984 52.8549 53.5306 53.7478 53.9732 54.2095 54.8492 55.6250 56.7923 60.6424 66.2029 67.2216 67.3901 67.9619 68.2998 68.8913 69.0176 69.4841 69.7889 69.9214 69.9783 70.2310 73.2290 73.8554 74.2290 74.5804 74.7958 75.2079 75.5281 75.7544 77.3487 80.6669 82.3533 88.2867 88.9547 88.9927 270.3811 687.3761 688.7900 691.5536 692.8252 694.1235 695.0197 696.1317 696.5316 699.1184 890.7527 890.8908 899.4046 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.710436 -0.396272 -0.403805 -0.393087 -0.825536 0.529078 0.529876 0.477685 0.458811 0.470946 -0.898848 0.485928 -0.894039 0.477340 0.483124 0.471970 -0.920031 0.460324 -0.907894 0.475588 -0.908544 0.461103 -0.935693 0.451458 0.455957 -0.900555 0.461311 0.470831 -0.895138 0.475209 0.472469 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 B F F F O H 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 4.2896 9.3963 9.4038 9.3931 8.8255 0.4709 0.4701 0.5223 0.5412 0.5291 8.8988 0.5141 8.8940 0.5227 0.5169 0.5280 8.9200 0.5397 8.9079 0.5244 8.9085 0.5389 8.9357 0.5485 0.5440 8.9006 0.5387 0.5292 8.8951 0.5248 0.5275 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7104 -0.3963 -0.4038 -0.3931 -0.8255 0.5291 0.5299 0.4777 0.4588 0.4709 -0.8988 0.4859 -0.8940 0.4773 0.4831 0.4720 -0.9200 0.4603 -0.9079 0.4756 -0.9085 0.4611 -0.9357 0.4515 0.4560 -0.9006 0.4613 0.4708 -0.8951 0.4752 0.4725 3.6591 1.0050 0.9943 1.0108 1.8007 0.7399 0.7415 0.7578 0.7923 0.8015 1.7108 0.7892 1.6998 0.7939 0.7529 0.7623 1.6219 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