Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.5517,-1.0992,.9054;-2.7818,-1.2108,.2395;-1.7624,-1.3366,2.2696;-.6861,-2.1114,.402;-.9172,.1749,.6593;-1.3169,.9517,1.1071;.7875,.5211,1.2422;.551,3.5909,-.4126;2.893,-.1197,-1.4835;-.752,1.0695,-1.8604;-1.6488,1.0624,-2.2123;2.5379,1.6301,-.9302;2.2534,1.3428,-.0317;-.8405,.7188,-.94;1.7125,1.7419,-1.4124;-.3905,3.609,-.6146;-.5282,2.8041,-1.1479;1.7241,.6563,1.4801;2.1011,-.2408,1.3812;2.9332,-1.0728,-1.6903;2.0306,-1.2741,-2.014;.2987,-1.5367,-2.4216;-.033,-.6223,-2.3738;-.0004,-1.9217,-1.5892;-1.4909,2.6331,1.7429;-1.1312,3.0468,.9296;-.7204,2.5598,2.3201;2.5131,-1.9534,.8682;2.7191,-1.6915,-.0579;1.596,-2.2446,.824; 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 1062.8204883364 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 1.903e-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 0.019 sec Total time needed 0.029 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.5517,-1.0992,.9054;-2.7818,-1.2108,.2395;-1.7624,-1.3366,2.2696;-.6861,-2.1114,.402;-.9172,.1749,.6593;-1.3169,.9517,1.1071;.7875,.5211,1.2422;.551,3.5909,-.4126;2.893,-.1197,-1.4835;-.752,1.0695,-1.8604;-1.6488,1.0624,-2.2123;2.5379,1.6301,-.9302;2.2534,1.3428,-.0317;-.8405,.7188,-.94;1.7125,1.7419,-1.4124;-.3905,3.609,-.6146;-.5282,2.8041,-1.1479;1.7241,.6563,1.4801;2.1011,-.2408,1.3812;2.9332,-1.0728,-1.6903;2.0306,-1.2741,-2.014;.2987,-1.5367,-2.4216;-.033,-.6223,-2.3738;-.0004,-1.9217,-1.5892;-1.4909,2.6331,1.7429;-1.1312,3.0468,.9296;-.7204,2.5598,2.3201;2.5131,-1.9534,.8682;2.7191,-1.6915,-.0579;1.596,-2.2446,.824; 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 2126 GEPOL Volume 1385.3111 GEPOL Surface-area 1021.3989 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14892549 1062.82048834 -2072.96941382 -3533.80084575 1460.83143193 -0.13612625 -2014.08966924 1003.94074375 2.00618381 61.000006542235 61.000006542235 122.000013084470 -64.219960664443 -5.524272469716 -69.744233134158 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 -681.3644 -681.1074 -681.0609 -530.3282 -530.1802 -530.0840 -530.0619 -529.9203 -529.8892 -529.7647 -529.7601 -529.7010 -191.5339 -35.1405 -33.8798 -33.7659 -30.4643 -30.2223 -30.1456 -29.9836 -29.9123 -29.8202 -29.6236 -29.3720 -29.2161 -17.0084 -16.1248 -15.8879 -15.7812 -15.7456 -15.7005 -15.6148 -15.5371 -15.4886 -15.4473 -14.7415 -14.6673 -13.0839 -12.7736 -12.6865 -12.6393 -12.4682 -12.3887 -12.3333 -12.2130 -12.1589 -12.0650 -12.0375 -11.5924 -11.5464 -11.0972 -10.5908 -10.1451 -10.0508 -9.9335 -9.8996 -9.8599 -9.8088 -9.7151 -9.6169 -9.5849 2.5094 3.8277 4.1929 4.6555 5.5754 5.7609 6.3515 6.8779 7.0134 7.2262 7.8381 7.9467 8.2864 8.6099 8.8366 9.0605 9.1595 9.3656 9.5419 9.8323 11.8576 12.9271 13.7358 14.0456 15.4368 22.1011 22.7593 23.0427 23.3192 23.9369 23.9466 24.2603 24.6717 24.8986 25.3429 25.6710 25.9504 26.0248 26.5448 26.7490 26.7919 27.1689 27.2998 27.7266 27.8531 27.9350 28.4339 28.8167 29.0778 29.6212 29.7030 30.0664 30.4337 30.8974 31.2099 31.4200 31.6407 31.8319 31.9088 32.2598 32.4500 32.6895 32.9106 32.9701 33.2210 33.3585 33.8041 34.1616 34.4416 35.0818 35.3812 35.5349 35.5707 36.0120 36.7879 37.2098 37.5355 37.8953 38.3887 39.0284 39.6625 40.3800 41.0451 41.7305 42.3568 43.1474 45.5286 46.5667 46.7874 47.0671 47.6606 47.9867 48.2410 48.3458 48.4313 48.4873 48.5436 48.6164 48.6572 48.7414 48.7840 48.8332 48.9003 48.9896 49.0665 49.1077 49.1795 49.3344 49.3719 49.4467 49.5906 49.6695 49.8026 49.9135 50.0968 50.4604 50.5267 51.4308 51.6324 52.4969 53.5375 53.7233 54.0466 54.4837 54.9160 55.4336 55.5595 57.1182 57.6605 63.5575 66.4477 66.6916 67.0085 67.4462 68.2465 68.4583 68.8421 68.9586 69.6285 70.2717 70.6628 71.9986 73.1284 73.6312 74.2039 74.3045 74.5986 74.8436 75.1131 75.3688 76.1825 85.3528 87.5971 89.2299 89.3480 271.1960 687.1653 689.3970 691.6571 693.4966 693.7502 694.3368 695.6669 696.6160 697.2316 890.5737 891.1179 899.1362 -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 0.680941 -0.416837 -0.413810 -0.428185 -0.798363 0.475643 0.458762 0.457212 0.441434 -0.902225 0.465815 -0.922914 0.452645 0.486128 0.447817 -0.904387 0.458806 -0.948634 0.444097 -0.947182 0.447891 -0.916379 0.452260 0.456644 -0.910852 0.455722 0.457055 -0.925579 0.449719 0.446757 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 4.3191 9.4168 9.4138 9.4282 8.7984 0.5244 0.5412 0.5428 0.5586 8.9022 0.5342 8.9229 0.5474 0.5139 0.5522 8.9044 0.5412 8.9486 0.5559 8.9472 0.5521 8.9164 0.5477 0.5434 8.9109 0.5443 0.5429 8.9256 0.5503 0.5532 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 0.6809 -0.4168 -0.4138 -0.4282 -0.7984 0.4756 0.4588 0.4572 0.4414 -0.9022 0.4658 -0.9229 0.4526 0.4861 0.4478 -0.9044 0.4588 -0.9486 0.4441 -0.9472 0.4479 -0.9164 0.4523 0.4566 -0.9109 0.4557 0.4571 -0.9256 0.4497 0.4468 3.6944 0.9781 0.9823 0.9725 1.8555 0.7919 0.8127 0.7821 0.8315 1.6853 0.7679 1.6106 0.8251 0.7856 0.7958 1.6384 0.8111 1.5926 0.8303 1.5906 0.8258 1.6244 0.8171 0.7992 1.6296 0.8182 0.7769 1.6074 0.8285 0.8009 3.6944 0.9781 0.9823 0.9725 1.8555 0.7919 0.8127 0.7821 0.8315 1.6853 0.7679 1.6106 0.8251 0.7856 0.7958 1.6384 0.8111 1.5926 0.8303 1.5906 0.8258 1.6244 0.8171 0.7992 1.6296 0.8182 0.7769 1.6074 0.8285 0.8009 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9458 0.9497 0.8402 0.8869 0.6295 0.1215 0.1540 0.1523 0.6821 0.7668 0.1364 0.6946 0.7664 0.6174 0.1189 0.1176 0.6580 0.7663 0.1658 0.6890 0.1447 0.6870 0.1449 0.6818 0.1654 0.1441 0.6991 0.7367 0.6736 0.7743 0.6628 0.7604 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 24 6 17 7 15 8 11 8 19 9 10 9 13 9 16 9 22 11 12 11 14 12 17 15 16 15 25 17 18 18 27 19 20 19 28 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013392537 -1010.057211682168 16.02294 -16.77009 -0.74715 15.18639 -12.93201 2.25438 -9.74816 8.55656 -1.19160 2.65713 6.75390 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.5549,-1.1025,.9068;-2.7885,-1.2107,.2456;-1.7618,-1.3374,2.2726;-.6943,-2.1165,.401;-.9171,.1695,.6588;-1.3152,.9451,1.108;.7876,.5212,1.2448;.5491,3.5934,-.4122;2.8927,-.1178,-1.4849;-.748,1.0688,-1.8609;-1.6451,1.0639,-2.2122;2.5385,1.629,-.929;2.2555,1.3416,-.0303;-.836,.7155,-.9417;1.712,1.7436,-1.4082;-.3914,3.6105,-.6177;-.5256,2.8043,-1.1494;1.7245,.6542,1.4822;2.1011,-.2427,1.3793;2.9338,-1.0706,-1.6928;2.0317,-1.2727,-2.0167;.2978,-1.5393,-2.4237;-.0348,-.6255,-2.3745;.0016,-1.9256,-1.5911;-1.4887,2.6239,1.7332;-1.1227,3.0544,.9313;-.7367,2.5888,2.336;2.5154,-1.9529,.8644;2.72,-1.6901,-.0617;1.5989,-2.2459,.8214; 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 1062.5162582431 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 0.010 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 0.031 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.5549,-1.1025,.9068;-2.7885,-1.2107,.2456;-1.7618,-1.3374,2.2726;-.6943,-2.1165,.401;-.9171,.1695,.6588;-1.3152,.9451,1.108;.7876,.5212,1.2448;.5491,3.5934,-.4122;2.8927,-.1178,-1.4849;-.748,1.0688,-1.8609;-1.6451,1.0639,-2.2122;2.5385,1.629,-.929;2.2555,1.3416,-.0303;-.836,.7155,-.9417;1.712,1.7436,-1.4082;-.3914,3.6105,-.6177;-.5256,2.8043,-1.1494;1.7245,.6542,1.4822;2.1011,-.2427,1.3793;2.9338,-1.0706,-1.6928;2.0317,-1.2727,-2.0167;.2978,-1.5393,-2.4237;-.0348,-.6255,-2.3745;.0016,-1.9256,-1.5911;-1.4887,2.6239,1.7332;-1.1227,3.0544,.9313;-.7367,2.5888,2.336;2.5154,-1.9529,.8644;2.72,-1.6901,-.0617;1.5989,-2.2459,.8214; 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 2130 GEPOL Volume 1385.3661 GEPOL Surface-area 1022.0023 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14899422 1062.51625824 -2072.66525247 -3533.26100917 1460.59575670 -0.13620838 -2014.09730371 1003.94830949 2.00617630 61.000002797795 61.000002797795 122.000005595589 -64.220833984292 -5.524320772055 -69.745154756347 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 -681.3594 -681.1014 -681.0566 -530.3307 -530.1791 -530.0837 -530.0546 -529.9214 -529.8903 -529.7583 -529.7474 -529.7016 -191.5258 -35.1339 -33.8764 -33.7581 -30.4654 -30.2243 -30.1471 -29.9837 -29.9116 -29.8239 -29.6244 -29.3708 -29.2141 -17.0010 -16.1242 -15.8880 -15.7845 -15.7474 -15.7017 -15.6173 -15.5368 -15.4857 -15.4491 -14.7361 -14.6618 -13.0925 -12.7679 -12.6803 -12.6373 -12.4758 -12.3836 -12.3253 -12.2118 -12.1534 -12.0649 -12.0337 -11.5894 -11.5446 -11.0929 -10.5831 -10.1465 -10.0579 -9.9342 -9.8907 -9.8611 -9.8082 -9.7146 -9.6121 -9.5826 2.5131 3.8214 4.2075 4.6577 5.5731 5.7569 6.3443 6.8794 7.0191 7.2355 7.8485 7.9526 8.2916 8.6090 8.8447 9.0672 9.1508 9.3684 9.5480 9.8237 11.8519 12.9345 13.7347 14.0460 15.4341 22.0991 22.7637 23.0436 23.3211 23.9257 23.9538 24.2753 24.6689 24.8980 25.3274 25.6719 25.9465 26.0265 26.5418 26.7509 26.7961 27.1771 27.2998 27.7284 27.8714 27.9395 28.4272 28.8173 29.0783 29.6588 29.7063 30.0543 30.4289 30.8914 31.2018 31.4136 31.6460 31.8257 31.9002 32.2619 32.4520 32.6935 32.9073 32.9837 33.2227 33.3462 33.7932 34.1529 34.4402 35.0683 35.3792 35.4939 35.5719 36.0198 36.7858 37.2149 37.5384 37.8970 38.3815 39.0141 39.6588 40.3769 41.0499 41.7594 42.3076 43.1318 45.5330 46.5681 46.7895 47.0599 47.6727 47.9845 48.2541 48.3444 48.4319 48.4851 48.5404 48.6122 48.6485 48.7320 48.7728 48.8326 48.8955 48.9879 49.0828 49.1019 49.1686 49.3296 49.3653 49.4415 49.5960 49.6585 49.7928 49.9127 50.1011 50.4658 50.5631 51.4182 51.6284 52.4660 53.5629 53.7173 54.0436 54.4818 54.9100 55.4123 55.5673 57.1278 57.6531 63.5677 66.4742 66.7060 67.0440 67.4473 68.2350 68.4683 68.8459 69.0745 69.6139 70.2683 70.6689 71.9972 73.0888 73.5881 74.2474 74.3171 74.6337 74.8448 75.1141 75.3558 76.1950 85.3523 87.5946 89.2210 89.3560 271.2051 687.1710 689.3881 691.6509 693.4931 693.7560 694.3269 695.6554 696.6129 697.2413 890.5894 891.1012 899.1278 -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 0.680357 -0.417349 -0.414468 -0.427778 -0.798811 0.476797 0.458088 0.457307 0.441628 -0.902112 0.465908 -0.922794 0.452578 0.485877 0.447905 -0.904309 0.458807 -0.948494 0.444122 -0.947148 0.447787 -0.916213 0.452222 0.456494 -0.910925 0.455978 0.457258 -0.925391 0.449832 0.446848 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 4.3196 9.4173 9.4145 9.4278 8.7988 0.5232 0.5419 0.5427 0.5584 8.9021 0.5341 8.9228 0.5474 0.5141 0.5521 8.9043 0.5412 8.9485 0.5559 8.9471 0.5522 8.9162 0.5478 0.5435 8.9109 0.5440 0.5427 8.9254 0.5502 0.5532 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 0.6804 -0.4173 -0.4145 -0.4278 -0.7988 0.4768 0.4581 0.4573 0.4416 -0.9021 0.4659 -0.9228 0.4526 0.4859 0.4479 -0.9043 0.4588 -0.9485 0.4441 -0.9471 0.4478 -0.9162 0.4522 0.4565 -0.9109 0.4560 0.4573 -0.9254 0.4498 0.4468 3.6953 0.9775 0.9814 0.9728 1.8555 0.7906 0.8136 0.7819 0.8314 1.6854 0.7678 1.6109 0.8252 0.7860 0.7958 1.6385 0.8111 1.5925 0.8302 1.5907 0.8259 1.6244 0.8171 0.7992 1.6295 0.8177 0.7765 1.6076 0.8284 0.8005 3.6953 0.9775 0.9814 0.9728 1.8555 0.7906 0.8136 0.7819 0.8314 1.6854 0.7678 1.6109 0.8252 0.7860 0.7958 1.6385 0.8111 1.5925 0.8302 1.5907 0.8259 1.6244 0.8171 0.7992 1.6295 0.8177 0.7765 1.6076 0.8284 0.8005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9452 0.9486 0.8419 0.8883 0.6286 0.1215 0.1540 0.1520 0.6829 0.7669 0.1367 0.6942 0.7663 0.6177 0.1188 0.1176 0.6583 0.7661 0.1656 0.6891 0.1448 0.6868 0.1450 0.6822 0.1655 0.1438 0.6992 0.7372 0.6732 0.7746 0.6625 0.7608 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 24 6 17 7 15 8 11 8 19 9 10 9 13 9 16 9 22 11 12 11 14 12 17 15 16 15 25 17 18 18 27 19 20 19 28 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013375918 -1010.057397694726 16.05633 -16.79976 -0.74344 15.24002 -12.93426 2.30577 -9.74140 8.58236 -1.15904 2.68563 6.82634 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.5605,-1.1039,.9105;-2.7994,-1.2071,.2567;-1.762,-1.3369,2.278;-.7087,-2.1223,.401;-.9174,.1651,.6597;-1.3106,.9421,1.1112;.7888,.5188,1.2488;.5494,3.5966,-.4118;2.892,-.1141,-1.4875;-.7408,1.0667,-1.8607;-1.6376,1.0657,-2.213;2.5396,1.6283,-.9267;2.2573,1.3409,-.0281;-.8313,.7143,-.9418;1.7124,1.7463,-1.4036;-.3905,3.6124,-.6191;-.5223,2.8053,-1.1499;1.726,.651,1.485;2.103,-.2453,1.3784;2.9354,-1.0666,-1.6968;2.034,-1.2708,-2.0208;.2978,-1.544,-2.4267;-.0353,-.6305,-2.3764;.0032,-1.9313,-1.5941;-1.4922,2.6236,1.7295;-1.1258,3.0495,.9255;-.75,2.6117,2.3438;2.5188,-1.9519,.8586;2.7225,-1.6879,-.0674;1.6035,-2.2482,.8161; 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 1061.7524226366 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 1.920e-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 0.018 sec Total time needed 0.031 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.5605,-1.1039,.9105;-2.7994,-1.2071,.2567;-1.762,-1.3369,2.278;-.7087,-2.1223,.401;-.9174,.1651,.6597;-1.3106,.9421,1.1112;.7888,.5188,1.2488;.5494,3.5966,-.4118;2.892,-.1141,-1.4875;-.7408,1.0667,-1.8607;-1.6376,1.0657,-2.213;2.5396,1.6283,-.9267;2.2573,1.3409,-.0281;-.8313,.7143,-.9418;1.7124,1.7463,-1.4036;-.3905,3.6124,-.6191;-.5223,2.8053,-1.1499;1.726,.651,1.485;2.103,-.2453,1.3784;2.9354,-1.0666,-1.6968;2.034,-1.2708,-2.0208;.2978,-1.544,-2.4267;-.0353,-.6305,-2.3764;.0032,-1.9313,-1.5941;-1.4922,2.6236,1.7295;-1.1258,3.0495,.9255;-.75,2.6117,2.3438;2.5188,-1.9519,.8586;2.7225,-1.6879,-.0674;1.6035,-2.2482,.8161; 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 2135 GEPOL Volume 1385.8613 GEPOL Surface-area 1022.9638 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1010.14881392 1061.75242264 -2071.90123655 -3531.75758751 1459.85635096 -0.13654720 -2014.09866189 1003.94984797 2.00617458 60.999999444282 60.999999444282 121.999998888563 -64.221091284957 -5.524177848949 -69.745269133906 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 -681.3539 -681.0929 -681.0504 -530.3336 -530.1823 -530.0839 -530.0501 -529.9249 -529.8926 -529.7568 -529.7466 -529.7030 -191.5223 -35.1262 -33.8703 -33.7467 -30.4659 -30.2263 -30.1492 -29.9844 -29.9121 -29.8278 -29.6265 -29.3709 -29.2136 -16.9934 -16.1228 -15.8934 -15.7921 -15.7486 -15.7057 -15.6193 -15.5374 -15.4812 -15.4527 -14.7288 -14.6556 -13.0928 -12.7613 -12.6752 -12.6359 -12.4733 -12.3786 -12.3206 -12.2113 -12.1522 -12.0641 -12.0315 -11.5835 -11.5404 -11.0855 -10.5813 -10.1483 -10.0567 -9.9359 -9.8940 -9.8633 -9.8091 -9.7152 -9.6117 -9.5827 2.5116 3.8092 4.2152 4.6557 5.5669 5.7523 6.3360 6.8813 7.0229 7.2380 7.8458 7.9494 8.2904 8.6023 8.8548 9.0661 9.1336 9.3634 9.5484 9.8162 11.8326 12.9390 13.7273 14.0413 15.4261 22.1004 22.7711 23.0493 23.3296 23.9255 23.9583 24.2821 24.6697 24.9003 25.3273 25.6789 25.9452 26.0298 26.5350 26.7495 26.7977 27.1807 27.2979 27.7266 27.8723 27.9390 28.4204 28.8132 29.0738 29.6578 29.7042 30.0548 30.4212 30.8797 31.1908 31.4066 31.6533 31.8133 31.9016 32.2646 32.4438 32.6878 32.9074 32.9879 33.2243 33.3288 33.7780 34.1459 34.4405 35.0514 35.3815 35.4792 35.5770 36.0206 36.7860 37.2090 37.5546 37.8975 38.3789 39.0131 39.6472 40.3637 41.0509 41.7833 42.2171 43.1022 45.5193 46.5815 46.8018 47.0592 47.6818 47.9833 48.2614 48.3436 48.4332 48.4825 48.5350 48.6046 48.6414 48.7273 48.7655 48.8319 48.8966 48.9859 49.0873 49.0984 49.1654 49.3295 49.3647 49.4523 49.5945 49.6554 49.7860 49.9147 50.0968 50.4566 50.5730 51.4011 51.6169 52.4605 53.5734 53.7061 54.0341 54.4733 54.8983 55.3974 55.5755 57.1387 57.6358 63.5772 66.4803 66.7078 67.0456 67.4358 68.2139 68.4692 68.8434 69.0871 69.6003 70.2654 70.6764 71.9888 73.0970 73.6020 74.2460 74.3157 74.6275 74.8360 75.1136 75.3307 76.1803 85.3384 87.5604 89.2195 89.3641 271.2010 687.1590 689.3774 691.6407 693.4906 693.7601 694.3236 695.6305 696.6083 697.2138 890.6047 891.0806 899.0993 -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 0.680134 -0.418034 -0.415254 -0.427349 -0.798918 0.476985 0.457567 0.457449 0.441850 -0.901856 0.465981 -0.922587 0.452508 0.485593 0.448005 -0.904115 0.458845 -0.948338 0.444244 -0.947104 0.447672 -0.915912 0.452224 0.456240 -0.911125 0.455965 0.457433 -0.925034 0.449988 0.446946 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 4.3199 9.4180 9.4153 9.4273 8.7989 0.5230 0.5424 0.5426 0.5582 8.9019 0.5340 8.9226 0.5475 0.5144 0.5520 8.9041 0.5412 8.9483 0.5558 8.9471 0.5523 8.9159 0.5478 0.5438 8.9111 0.5440 0.5426 8.9250 0.5500 0.5531 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 0.6801 -0.4180 -0.4153 -0.4273 -0.7989 0.4770 0.4576 0.4574 0.4418 -0.9019 0.4660 -0.9226 0.4525 0.4856 0.4480 -0.9041 0.4588 -0.9483 0.4442 -0.9471 0.4477 -0.9159 0.4522 0.4562 -0.9111 0.4560 0.4574 -0.9250 0.4500 0.4469 3.6958 0.9766 0.9802 0.9729 1.8555 0.7904 0.8141 0.7817 0.8313 1.6857 0.7677 1.6113 0.8252 0.7864 0.7958 1.6388 0.8110 1.5926 0.8301 1.5908 0.8260 1.6245 0.8171 0.7991 1.6290 0.8177 0.7762 1.6080 0.8283 0.7999 3.6958 0.9766 0.9802 0.9729 1.8555 0.7904 0.8141 0.7817 0.8313 1.6857 0.7677 1.6113 0.8252 0.7864 0.7958 1.6388 0.8110 1.5926 0.8301 1.5908 0.8260 1.6245 0.8171 0.7991 1.6290 0.8177 0.7762 1.6080 0.8283 0.7999 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9443 0.9474 0.8445 0.8890 0.6286 0.1212 0.1537 0.1517 0.6838 0.7669 0.1371 0.6936 0.7662 0.6185 0.1185 0.1176 0.6587 0.7658 0.1654 0.6893 0.1449 0.6865 0.1452 0.6827 0.1658 0.1433 0.6992 0.7381 0.6729 0.7747 0.6621 0.7616 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 24 6 17 7 15 8 11 8 19 9 10 9 13 9 16 9 22 11 12 11 14 12 17 15 16 15 25 17 18 18 27 19 20 19 28 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013353129 -1010.057459610150 16.12065 -16.84811 -0.72746 15.26257 -12.93329 2.32928 -9.77625 8.61869 -1.15756 2.70087 6.86506 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6237,-1.1165,.9553;-2.9167,-1.1618,.3801;-1.7658,-1.3294,2.3401;-.8661,-2.1828,.4069;-.9247,.1198,.6704;-1.2669,.9147,1.1388;.806,.4886,1.2828;.5509,3.6349,-.4057;2.8845,-.0741,-1.5128;-.6677,1.0447,-1.8559;-1.5612,1.081,-2.2173;2.5516,1.6261,-.9035;2.2764,1.335,-.0057;-.7813,.6904,-.9424;1.7168,1.7779,-1.3586;-.3835,3.6291,-.6374;-.4813,2.8123,-1.1606;1.7435,.6171,1.5115;2.127,-.2726,1.3675;2.954,-1.0231,-1.7407;2.06,-1.2513,-2.0639;.3008,-1.5894,-2.4552;-.0334,-.6778,-2.3909;.0188,-1.9893,-1.6253;-1.5361,2.6099,1.6707;-1.1373,3.03,.8793;-.9062,2.8173,2.4228;2.5567,-1.9431,.7969;2.7504,-1.6643,-.1276;1.6536,-2.2758,.7587; 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 1053.3245491112 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.036e-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 0.023 sec Total time needed 0.056 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6237,-1.1165,.9553;-2.9167,-1.1618,.3801;-1.7658,-1.3294,2.3401;-.8661,-2.1828,.4069;-.9247,.1198,.6704;-1.2669,.9147,1.1388;.806,.4886,1.2828;.5509,3.6349,-.4057;2.8845,-.0741,-1.5128;-.6677,1.0447,-1.8559;-1.5612,1.081,-2.2173;2.5516,1.6261,-.9035;2.2764,1.335,-.0057;-.7813,.6904,-.9424;1.7168,1.7779,-1.3586;-.3835,3.6291,-.6374;-.4813,2.8123,-1.1606;1.7435,.6171,1.5115;2.127,-.2726,1.3675;2.954,-1.0231,-1.7407;2.06,-1.2513,-2.0639;.3008,-1.5894,-2.4552;-.0334,-.6778,-2.3909;.0188,-1.9893,-1.6253;-1.5361,2.6099,1.6707;-1.1373,3.03,.8793;-.9062,2.8173,2.4228;2.5567,-1.9431,.7969;2.7504,-1.6643,-.1276;1.6536,-2.2758,.7587; 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 2158 GEPOL Volume 1391.7205 GEPOL Surface-area 1034.9557 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14469303 1053.32454911 -2063.46924214 -3515.24226916 1451.77302701 -0.14060301 -2013.97559794 1003.83090491 2.00628969 61.000008469638 61.000008469638 122.000016939276 -64.206042458318 -5.521455094020 -69.727497552338 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 -681.2810 -681.0242 -680.9863 -530.3580 -530.2065 -530.1367 -530.0864 -529.9607 -529.9113 -529.7555 -529.7202 -529.7192 -191.5125 -35.0186 -33.7906 -33.6251 -30.4499 -30.2235 -30.1390 -29.9765 -29.8525 -29.7557 -29.6190 -29.3447 -29.1692 -16.9011 -16.0994 -15.8865 -15.7685 -15.7564 -15.6272 -15.5824 -15.5300 -15.4795 -15.4024 -14.6333 -14.5686 -13.0836 -12.7052 -12.6341 -12.6026 -12.4376 -12.3233 -12.2785 -12.2071 -12.1329 -12.0460 -11.9523 -11.5153 -11.4927 -11.0132 -10.5529 -10.1640 -10.0484 -9.9493 -9.8815 -9.8729 -9.8129 -9.7230 -9.6074 -9.5712 2.4751 3.6661 4.1300 4.5760 5.4631 5.6515 6.1568 6.8244 7.0547 7.2427 7.7992 7.9234 8.2512 8.5169 8.8738 8.9475 9.0453 9.3283 9.5431 9.7426 11.5750 12.9542 13.5671 13.9923 15.2864 22.0985 22.8006 23.0736 23.3357 23.9018 23.9623 24.3395 24.6596 24.9050 25.2624 25.5738 25.8891 26.0450 26.4744 26.6988 26.8106 27.2136 27.3083 27.6708 27.7851 27.9088 28.3295 28.7519 29.0537 29.6695 29.6933 30.1013 30.3604 30.8107 31.0884 31.2848 31.6530 31.7361 31.9138 32.2454 32.3721 32.6516 32.8152 33.0265 33.1802 33.3093 33.5838 34.0411 34.3971 34.8850 35.1415 35.4857 35.6035 35.9617 36.7420 37.0806 37.6547 37.8699 38.3002 38.9364 39.5017 40.2860 40.9482 41.1943 41.9339 42.7112 45.3066 46.6401 46.8361 46.9775 47.7441 47.9748 48.3246 48.3569 48.4408 48.4505 48.5043 48.5442 48.6807 48.6925 48.7696 48.8253 48.9226 48.9723 49.0260 49.1318 49.1677 49.3333 49.3706 49.4461 49.5122 49.6522 49.7180 49.9182 50.0429 50.3412 50.7061 51.2861 51.5197 52.3527 53.5269 53.7245 53.9467 54.3978 54.7794 55.2757 55.6063 57.1130 57.4504 63.5616 66.4036 66.6235 66.8418 67.2518 67.9819 68.0740 68.7644 68.7986 69.3049 70.1983 70.7045 71.8459 73.0050 73.3861 73.9349 74.2091 74.6063 74.7688 75.0656 75.1268 76.0269 85.1056 87.1496 89.1034 89.3032 271.0080 686.9926 689.2329 691.4728 693.4391 693.7795 694.2429 695.4002 696.5645 696.9712 890.6377 890.8227 898.7399 -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 0.683391 -0.427371 -0.422708 -0.426187 -0.800376 0.477659 0.452943 0.458809 0.443841 -0.899409 0.466717 -0.920833 0.451938 0.482512 0.448999 -0.902520 0.459179 -0.946393 0.445498 -0.946673 0.446577 -0.912663 0.452337 0.454066 -0.911206 0.456878 0.457365 -0.922132 0.451122 0.448639 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 4.3166 9.4274 9.4227 9.4262 8.8004 0.5223 0.5471 0.5412 0.5562 8.8994 0.5333 8.9208 0.5481 0.5175 0.5510 8.9025 0.5408 8.9464 0.5545 8.9467 0.5534 8.9127 0.5477 0.5459 8.9112 0.5431 0.5426 8.9221 0.5489 0.5514 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 0.6834 -0.4274 -0.4227 -0.4262 -0.8004 0.4777 0.4529 0.4588 0.4438 -0.8994 0.4667 -0.9208 0.4519 0.4825 0.4490 -0.9025 0.4592 -0.9464 0.4455 -0.9467 0.4466 -0.9127 0.4523 0.4541 -0.9112 0.4569 0.4574 -0.9221 0.4511 0.4486 3.6930 0.9647 0.9697 0.9706 1.8547 0.7892 0.8182 0.7797 0.8300 1.6886 0.7667 1.6151 0.8255 0.7902 0.7960 1.6412 0.8098 1.5933 0.8289 1.5918 0.8265 1.6254 0.8169 0.7980 1.6263 0.8163 0.7769 1.6115 0.8274 0.7937 3.6930 0.9647 0.9697 0.9706 1.8547 0.7892 0.8182 0.7797 0.8300 1.6886 0.7667 1.6151 0.8255 0.7902 0.7960 1.6412 0.8098 1.5933 0.8289 1.5918 0.8265 1.6254 0.8169 0.7980 1.6263 0.8163 0.7769 1.6115 0.8274 0.7937 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9317 0.9359 0.8658 0.8970 0.6274 0.1168 0.1510 0.1511 0.6927 0.7668 0.1417 0.6877 0.7655 0.6254 0.1155 0.1171 0.6617 0.7631 0.1632 0.6911 0.1458 0.6837 0.1469 0.6877 0.1681 0.1385 0.6993 0.7476 0.6691 0.7764 0.6586 0.7679 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 24 6 17 7 15 8 11 8 19 9 10 9 13 9 16 9 22 11 12 11 14 12 17 15 16 15 25 17 18 18 27 19 20 19 28 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013118056 -1010.055433106091 16.84966 -17.40229 -0.55263 15.47607 -12.89278 2.58329 -10.16759 9.05938 -1.10821 2.86478 7.28168 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.5982,-1.1087,.938;-2.867,-1.1796,.3283;-1.7657,-1.3305,2.315;-.7993,-2.1538,.4067;-.9249,.1422,.6669;-1.2912,.93,1.1252;.7986,.501,1.2673;.549,3.6192,-.4076;2.8879,-.0905,-1.5015;-.6986,1.0534,-1.8576;-1.5932,1.0733,-2.2155;2.5467,1.6281,-.9132;2.2682,1.338,-.0152;-.8025,.6991,-.9421;1.7154,1.7654,-1.3783;-.3879,3.6206,-.6293;-.4984,2.8082,-1.1565;1.7358,.6316,1.4997;2.1165,-.2609,1.3721;2.9467,-1.0409,-1.7219;2.0497,-1.2594,-2.0452;.3006,-1.5703,-2.4424;-.0326,-.6576,-2.3837;.013,-1.9648,-1.6114;-1.5175,2.6229,1.7009;-1.1359,3.0456,.9026;-.8295,2.7006,2.3725;2.5412,-1.9468,.8234;2.7392,-1.6739,-.1016;1.6329,-2.2642,.7828; 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 1057.0476767545 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 1.981e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.033 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.5982,-1.1087,.938;-2.867,-1.1796,.3283;-1.7657,-1.3305,2.315;-.7993,-2.1538,.4067;-.9249,.1422,.6669;-1.2912,.93,1.1252;.7986,.501,1.2673;.549,3.6192,-.4076;2.8879,-.0905,-1.5015;-.6986,1.0534,-1.8576;-1.5932,1.0733,-2.2155;2.5467,1.6281,-.9132;2.2682,1.338,-.0152;-.8025,.6991,-.9421;1.7154,1.7654,-1.3783;-.3879,3.6206,-.6293;-.4984,2.8082,-1.1565;1.7358,.6316,1.4997;2.1165,-.2609,1.3721;2.9467,-1.0409,-1.7219;2.0497,-1.2594,-2.0452;.3006,-1.5703,-2.4424;-.0326,-.6576,-2.3837;.013,-1.9648,-1.6114;-1.5175,2.6229,1.7009;-1.1359,3.0456,.9026;-.8295,2.7006,2.3725;2.5412,-1.9468,.8234;2.7392,-1.6739,-.1016;1.6329,-2.2642,.7828; 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 2149 GEPOL Volume 1388.9091 GEPOL Surface-area 1029.4372 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14746146 1057.04767675 -2067.19513822 -3522.47736511 1455.28222689 -0.13850718 -2014.07450617 1003.92704471 2.00619608 61.000013795909 61.000013795909 122.000027591819 -64.218690478399 -5.523115307872 -69.741805786272 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 -681.2992 -681.0508 -681.0109 -530.3469 -530.1966 -530.0848 -530.0258 -529.9471 -529.9055 -529.7565 -529.7256 -529.7123 -191.5021 -35.0715 -33.8233 -33.6827 -30.4623 -30.2300 -30.1537 -29.9829 -29.8917 -29.8413 -29.6341 -29.3625 -29.2019 -16.9409 -16.1111 -15.9050 -15.8013 -15.7572 -15.7032 -15.6234 -15.5346 -15.4719 -15.4458 -14.6810 -14.6103 -13.0864 -12.7249 -12.6510 -12.6201 -12.4575 -12.3487 -12.2944 -12.2103 -12.1436 -12.0563 -12.0066 -11.5455 -11.5128 -11.0413 -10.5654 -10.1584 -10.0552 -9.9441 -9.8897 -9.8745 -9.8133 -9.7202 -9.6088 -9.5770 2.4965 3.7334 4.2342 4.6371 5.5149 5.7230 6.2828 6.8718 7.0389 7.2511 7.8210 7.9365 8.2796 8.5546 8.8744 9.0315 9.0614 9.3420 9.5434 9.7741 11.7050 12.9652 13.6634 14.0227 15.3767 22.1049 22.8016 23.0685 23.3610 23.9124 23.9721 24.3201 24.6606 24.9080 25.3239 25.6905 25.9318 26.0463 26.5015 26.7332 26.8066 27.2008 27.2981 27.7106 27.8495 27.9216 28.3675 28.7821 29.0607 29.6703 29.7011 30.0670 30.3786 30.8319 31.1373 31.3450 31.6854 31.7467 31.9152 32.2574 32.3997 32.6722 32.8920 33.0113 33.2067 33.2852 33.7148 34.1083 34.4278 34.9444 35.2793 35.4603 35.6012 35.9918 36.7787 37.1453 37.6398 37.8863 38.3394 38.9982 39.5735 40.3430 41.0661 41.5939 41.8931 42.8868 45.4373 46.6483 46.8568 47.0351 47.7248 47.9769 48.2993 48.3363 48.4407 48.4602 48.5177 48.5788 48.6309 48.7171 48.7320 48.8282 48.9114 48.9762 49.0548 49.1034 49.1548 49.3255 49.3671 49.4809 49.5683 49.6404 49.7446 49.9256 50.0548 50.3832 50.6151 51.3273 51.5584 52.3912 53.5658 53.6723 53.9764 54.4383 54.8273 55.3470 55.6107 57.1561 57.5517 63.6045 66.5049 66.7168 67.0235 67.3606 68.0865 68.4389 68.8046 69.0716 69.4990 70.2290 70.6980 71.9309 73.0450 73.5307 74.2103 74.2740 74.6283 74.7822 75.1092 75.1860 76.1066 85.2312 87.3680 89.1917 89.3699 271.1458 687.0845 689.3265 691.5542 693.4570 693.7631 694.2904 695.4995 696.5798 697.0716 890.6733 890.9601 898.9387 -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 0.679718 -0.422347 -0.419167 -0.425937 -0.799316 0.477243 0.454914 0.458275 0.442961 -0.900499 0.466403 -0.921648 0.452226 0.483938 0.448605 -0.903352 0.459079 -0.947139 0.445031 -0.946900 0.447104 -0.913878 0.452336 0.454768 -0.911928 0.456315 0.457839 -0.923064 0.450700 0.447720 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 4.3203 9.4223 9.4192 9.4259 8.7993 0.5228 0.5451 0.5417 0.5570 8.9005 0.5336 8.9216 0.5478 0.5161 0.5514 8.9034 0.5409 8.9471 0.5550 8.9469 0.5529 8.9139 0.5477 0.5452 8.9119 0.5437 0.5422 8.9231 0.5493 0.5523 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 0.6797 -0.4223 -0.4192 -0.4259 -0.7993 0.4772 0.4549 0.4583 0.4430 -0.9005 0.4664 -0.9216 0.4522 0.4839 0.4486 -0.9034 0.4591 -0.9471 0.4450 -0.9469 0.4471 -0.9139 0.4523 0.4548 -0.9119 0.4563 0.4578 -0.9231 0.4507 0.4477 3.6972 0.9710 0.9745 0.9721 1.8555 0.7898 0.8164 0.7805 0.8306 1.6874 0.7671 1.6134 0.8253 0.7885 0.7959 1.6399 0.8103 1.5931 0.8293 1.5913 0.8262 1.6252 0.8170 0.7986 1.6268 0.8174 0.7756 1.6103 0.8277 0.7964 3.6972 0.9710 0.9745 0.9721 1.8555 0.7898 0.8164 0.7805 0.8306 1.6874 0.7671 1.6134 0.8253 0.7885 0.7959 1.6399 0.8103 1.5931 0.8293 1.5913 0.8262 1.6252 0.8170 0.7986 1.6268 0.8174 0.7756 1.6103 0.8277 0.7964 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9385 0.9413 0.8583 0.8932 0.6289 0.1186 0.1522 0.1505 0.6892 0.7668 0.1398 0.6902 0.7658 0.6223 0.1168 0.1174 0.6603 0.7643 0.1641 0.6903 0.1454 0.6849 0.1462 0.6855 0.1671 0.1406 0.6991 0.7440 0.6717 0.7752 0.6600 0.7658 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 24 6 17 7 15 8 11 8 19 9 10 9 13 9 16 9 22 11 12 11 14 12 17 15 16 15 25 17 18 18 27 19 20 19 28 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013220219 -1010.057440139544 16.55178 -17.16666 -0.61488 15.34289 -12.90376 2.43914 -10.03027 8.87938 -1.15090 2.76623 7.03120 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6091,-1.1081,.9464;-2.8822,-1.172,.3453;-1.7678,-1.3267,2.3248;-.8213,-2.1588,.4115;-.9308,.1386,.6684;-1.2955,.9298,1.1209;.8001,.4963,1.2674;.5493,3.625,-.406;2.8874,-.0848,-1.5043;-.6897,1.0485,-1.8551;-1.5827,1.0741,-2.2167;2.5498,1.6308,-.9104;2.2694,1.3386,-.0135;-.8006,.6972,-.9391;1.7198,1.7745,-1.3757;-.387,3.6204,-.6304;-.4921,2.806,-1.1557;1.7371,.6277,1.4995;2.1184,-.2643,1.3697;2.9497,-1.0346,-1.7269;2.0533,-1.2563,-2.0497;.3036,-1.5744,-2.4431;-.0301,-.662,-2.3833;.0165,-1.9697,-1.6124;-1.521,2.6195,1.6964;-1.1401,3.046,.9;-.8373,2.7043,2.3671;2.5471,-1.9466,.8166;2.744,-1.6713,-.1081;1.6411,-2.2702,.7748; 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 1056.2522573563 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 1.989e-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 0.019 sec Total time needed 0.032 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6091,-1.1081,.9464;-2.8822,-1.172,.3453;-1.7678,-1.3267,2.3248;-.8213,-2.1588,.4115;-.9308,.1386,.6684;-1.2955,.9298,1.1209;.8001,.4963,1.2674;.5493,3.625,-.406;2.8874,-.0848,-1.5043;-.6897,1.0485,-1.8551;-1.5827,1.0741,-2.2167;2.5498,1.6308,-.9104;2.2694,1.3386,-.0135;-.8006,.6972,-.9391;1.7198,1.7745,-1.3757;-.387,3.6204,-.6304;-.4921,2.806,-1.1557;1.7371,.6277,1.4995;2.1184,-.2643,1.3697;2.9497,-1.0346,-1.7269;2.0533,-1.2563,-2.0497;.3036,-1.5744,-2.4431;-.0301,-.662,-2.3833;.0165,-1.9697,-1.6124;-1.521,2.6195,1.6964;-1.1401,3.046,.9;-.8373,2.7043,2.3671;2.5471,-1.9466,.8166;2.744,-1.6713,-.1081;1.6411,-2.2702,.7748; 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 2152 GEPOL Volume 1389.1265 GEPOL Surface-area 1030.8573 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14722580 1056.25225736 -2066.39948316 -3520.90688603 1454.50740287 -0.13888646 -2014.08327791 1003.93605211 2.00618682 61.000025423356 61.000025423356 122.000050846712 -64.219844979022 -5.523114422446 -69.742959401468 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 -681.2862 -681.0444 -681.0035 -530.3480 -530.1976 -530.0864 -530.0278 -529.9471 -529.9095 -529.7608 -529.7160 -529.7119 -191.4887 -35.0650 -33.8123 -33.6781 -30.4639 -30.2330 -30.1578 -29.9843 -29.9036 -29.8426 -29.6365 -29.3617 -29.2026 -16.9338 -16.1062 -15.9108 -15.8052 -15.7587 -15.7047 -15.6232 -15.5342 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0.450779 0.447958 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 4.3217 9.4225 9.4193 9.4260 8.7994 0.5226 0.5454 0.5416 0.5570 8.9003 0.5336 8.9217 0.5478 0.5165 0.5513 8.9034 0.5409 8.9468 0.5548 8.9470 0.5529 8.9136 0.5475 0.5455 8.9116 0.5437 0.5420 8.9226 0.5492 0.5520 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 0.6783 -0.4225 -0.4193 -0.4260 -0.7994 0.4774 0.4546 0.4584 0.4430 -0.9003 0.4664 -0.9217 0.4522 0.4835 0.4487 -0.9034 0.4591 -0.9468 0.4452 -0.9470 0.4471 -0.9136 0.4525 0.4545 -0.9116 0.4563 0.4580 -0.9226 0.4508 0.4480 3.6993 0.9707 0.9743 0.9713 1.8554 0.7896 0.8166 0.7803 0.8306 1.6876 0.7671 1.6135 0.8253 0.7890 0.7959 1.6398 0.8102 1.5935 0.8291 1.5912 0.8262 1.6254 0.8168 0.7984 1.6275 0.8173 0.7754 1.6109 0.8276 0.7955 3.6993 0.9707 0.9743 0.9713 1.8554 0.7896 0.8166 0.7803 0.8306 1.6876 0.7671 1.6135 0.8253 0.7890 0.7959 1.6398 0.8102 1.5935 0.8291 1.5912 0.8262 1.6254 0.8168 0.7984 1.6275 0.8173 0.7754 1.6109 0.8276 0.7955 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9383 0.9411 0.8610 0.8941 0.6284 0.1179 0.1526 0.1508 0.6901 0.7669 0.1402 0.6899 0.7658 0.6225 0.1166 0.1177 0.6604 0.7642 0.1640 0.6903 0.1451 0.6847 0.1462 0.6857 0.1672 0.1404 0.6987 0.7452 0.6720 0.7751 0.6598 0.7667 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 24 6 17 7 15 8 11 8 19 9 10 9 13 9 16 9 22 11 12 11 14 12 17 15 16 15 25 17 18 18 27 19 20 19 28 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013197197 -1010.057447848315 16.65924 -17.25558 -0.59635 15.34233 -12.88370 2.45863 -10.11934 8.95527 -1.16407 2.78488 7.07860 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6293,-1.1063,.961;-2.9084,-1.1582,.3746;-1.7717,-1.3196,2.3412;-.859,-2.1661,.4211;-.9432,.133,.6709;-1.3059,.9308,1.1122;.8003,.4891,1.2637;.5519,3.6331,-.4038;2.8891,-.0751,-1.5091;-.6779,1.0419,-1.8485;-1.5679,1.072,-2.2163;2.5573,1.6389,-.906;2.2717,1.3412,-.0122;-.7966,.6864,-.9346;1.7312,1.791,-1.3751;-.3833,3.6203,-.6322;-.4821,2.8024,-1.1529;1.7374,.621,1.4942;2.1184,-.2709,1.3629;2.9544,-1.0238,-1.7351;2.0581,-1.2488,-2.0557;.3097,-1.5776,-2.4405;-.0234,-.665,-2.3767;.0246,-1.975,-1.61;-1.5279,2.612,1.6866;-1.1447,3.0438,.8942;-.8483,2.703,2.3573;2.5571,-1.9486,.8054;2.7534,-1.6688,-.1182;1.6539,-2.2786,.7601; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.1561598527 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 1.996e-02 Time for diagonalization 0.013 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 0.040 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:-1.6293,-1.1063,.961;-2.9084,-1.1582,.3746;-1.7717,-1.3196,2.3412;-.859,-2.1661,.4211;-.9432,.133,.6709;-1.3059,.9308,1.1122;.8003,.4891,1.2637;.5519,3.6331,-.4038;2.8891,-.0751,-1.5091;-.6779,1.0419,-1.8485;-1.5679,1.072,-2.2163;2.5573,1.6389,-.906;2.2717,1.3412,-.0122;-.7966,.6864,-.9346;1.7312,1.791,-1.3751;-.3833,3.6203,-.6322;-.4821,2.8024,-1.1529;1.7374,.621,1.4942;2.1184,-.2709,1.3629;2.9544,-1.0238,-1.7351;2.0581,-1.2488,-2.0557;.3097,-1.5776,-2.4405;-.0234,-.665,-2.3767;.0246,-1.975,-1.61;-1.5279,2.612,1.6866;-1.1447,3.0438,.8942;-.8483,2.703,2.3573;2.5571,-1.9486,.8054;2.7534,-1.6688,-.1182;1.6539,-2.2786,.7601; 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 2150 GEPOL Volume 1389.2890 GEPOL Surface-area 1033.0755 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14689936 1055.15615985 -2065.30305921 -3518.73204693 1453.42898772 -0.13943431 -2014.09778547 1003.95088611 2.00617163 61.000040508855 61.000040508855 122.000081017710 -64.221738647880 -5.523218918240 -69.744957566120 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 -681.2578 -681.0343 -680.9959 -530.3460 -530.1962 -530.0903 -530.0314 -529.9447 -529.9149 -529.7684 -529.7103 -529.6950 -191.4620 -35.0577 -33.7932 -33.6781 -30.4663 -30.2378 -30.1631 -29.9859 -29.9159 -29.8444 -29.6387 -29.3586 -29.1994 -16.9217 -16.1016 -15.9202 -15.8029 -15.7615 -15.7014 -15.6242 -15.5351 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48.5861 48.6070 48.7023 48.7231 48.8270 48.9220 48.9731 49.0440 49.0954 49.1580 49.3120 49.3770 49.4891 49.5789 49.6266 49.7227 49.9164 50.0507 50.3645 50.6204 51.3168 51.5435 52.3461 53.5500 53.6871 53.9448 54.4174 54.8042 55.3812 55.6305 57.1597 57.5390 63.6631 66.6227 66.8552 67.0383 67.3548 68.0557 68.4673 68.8176 69.1620 69.5284 70.2351 70.7069 71.9288 73.0520 73.5488 74.1958 74.2747 74.6796 74.7807 75.1123 75.1785 76.1513 85.2180 87.4052 89.2213 89.4189 271.2295 687.0591 689.3219 691.5277 693.4325 693.7467 694.2962 695.4757 696.5697 697.0919 890.7583 890.9602 898.9498 -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 0.675352 -0.421936 -0.419056 -0.426105 -0.799878 0.477956 0.454112 0.458536 0.442897 -0.900320 0.466329 -0.921876 0.452394 0.483116 0.448679 -0.903505 0.459271 -0.946110 0.445437 -0.947114 0.447172 -0.913074 0.452851 0.454121 -0.911137 0.456417 0.458084 -0.921823 0.450870 0.448339 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 4.3246 9.4219 9.4191 9.4261 8.7999 0.5220 0.5459 0.5415 0.5571 8.9003 0.5337 8.9219 0.5476 0.5169 0.5513 8.9035 0.5407 8.9461 0.5546 8.9471 0.5528 8.9131 0.5471 0.5459 8.9111 0.5436 0.5419 8.9218 0.5491 0.5517 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 0.6754 -0.4219 -0.4191 -0.4261 -0.7999 0.4780 0.4541 0.4585 0.4429 -0.9003 0.4663 -0.9219 0.4524 0.4831 0.4487 -0.9035 0.4593 -0.9461 0.4454 -0.9471 0.4472 -0.9131 0.4529 0.4541 -0.9111 0.4564 0.4581 -0.9218 0.4509 0.4483 3.7035 0.9713 0.9744 0.9698 1.8548 0.7890 0.8168 0.7802 0.8308 1.6877 0.7671 1.6131 0.8250 0.7896 0.7959 1.6396 0.8101 1.5942 0.8289 1.5910 0.8261 1.6259 0.8166 0.7980 1.6288 0.8171 0.7751 1.6118 0.8275 0.7941 3.7035 0.9713 0.9744 0.9698 1.8548 0.7890 0.8168 0.7802 0.8308 1.6877 0.7671 1.6131 0.8250 0.7896 0.7959 1.6396 0.8101 1.5942 0.8289 1.5910 0.8261 1.6259 0.8166 0.7980 1.6288 0.8171 0.7751 1.6118 0.8275 0.7941 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9389 0.9413 0.8652 0.8951 0.6270 0.1170 0.1536 0.1517 0.6915 0.7669 0.1403 0.6899 0.7659 0.6222 0.1163 0.1186 0.6602 0.7642 0.1639 0.6902 0.1450 0.6845 0.1463 0.6855 0.1672 0.1405 0.6975 0.7472 0.6721 0.7751 0.6598 0.7680 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 24 6 17 7 15 8 11 8 19 9 10 9 13 9 16 9 22 11 12 11 14 12 17 15 16 15 25 17 18 18 27 19 20 19 28 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013168679 -1010.057430110371 16.85426 -17.41625 -0.56199 15.32226 -12.85022 2.47204 -10.27391 9.08870 -1.18520 2.79849 7.11319 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6448,-1.1056,.9721;-2.931,-1.1457,.4014;-1.7708,-1.3158,2.3542;-.8901,-2.1725,.4246;-.9522,.128,.6728;-1.3107,.9308,1.1093;.7981,.4832,1.2587;.5546,3.6387,-.4015;2.8928,-.0674,-1.5124;-.6695,1.0342,-1.842;-1.5564,1.0703,-2.217;2.5652,1.6465,-.9021;2.2738,1.3439,-.0116;-.7991,.6829,-.9274;1.7429,1.8063,-1.3754;-.3793,3.6184,-.6351;-.4712,2.7972,-1.1519;1.7353,.6158,1.4875;2.1174,-.2753,1.3533;2.9595,-1.015,-1.7417;2.0623,-1.2422,-2.0587;.3161,-1.5788,-2.4343;-.0183,-.6665,-2.3693;.0323,-1.9772,-1.6039;-1.5359,2.6068,1.6755;-1.1466,3.0412,.8874;-.86,2.6988,2.3505;2.5628,-1.9507,.7957;2.7601,-1.6675,-.1266;1.6614,-2.2852,.7464; 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 1054.4538618577 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.004e-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 0.039 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6448,-1.1056,.9721;-2.931,-1.1457,.4014;-1.7708,-1.3158,2.3542;-.8901,-2.1725,.4246;-.9522,.128,.6728;-1.3107,.9308,1.1093;.7981,.4832,1.2587;.5546,3.6387,-.4015;2.8928,-.0674,-1.5124;-.6695,1.0342,-1.842;-1.5564,1.0703,-2.217;2.5652,1.6465,-.9021;2.2738,1.3439,-.0116;-.7991,.6829,-.9274;1.7429,1.8063,-1.3754;-.3793,3.6184,-.6351;-.4712,2.7972,-1.1519;1.7353,.6158,1.4875;2.1174,-.2753,1.3533;2.9595,-1.015,-1.7417;2.0623,-1.2422,-2.0587;.3161,-1.5788,-2.4343;-.0183,-.6665,-2.3693;.0323,-1.9772,-1.6039;-1.5359,2.6068,1.6755;-1.1466,3.0412,.8874;-.86,2.6988,2.3505;2.5628,-1.9507,.7957;2.7601,-1.6675,-.1266;1.6614,-2.2852,.7464; 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 2152 GEPOL Volume 1389.1897 GEPOL Surface-area 1034.3229 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14672889 1054.45386186 -2064.60059075 -3517.34859353 1452.74800278 -0.13995790 -2014.09967727 1003.95294838 2.00616939 61.000052037139 61.000052037139 122.000104074277 -64.221978268312 -5.523284505211 -69.745262773523 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 -681.2386 -681.0291 -680.9954 -530.3451 -530.1986 -530.0868 -530.0480 -529.9415 -529.9203 -529.7723 -529.7086 -529.6852 -191.4528 -35.0502 -33.7806 -33.6780 -30.4667 -30.2393 -30.1641 -29.9834 -29.9196 -29.8443 -29.6372 -29.3552 -29.1935 -16.9138 -16.0947 -15.9236 -15.7987 -15.7632 -15.6981 -15.6247 -15.5349 -15.4785 -15.4415 -14.6725 -14.5836 -13.0964 -12.7147 -12.6439 -12.5998 -12.4775 -12.3397 -12.2755 -12.2227 -12.1344 -12.0402 -12.0057 -11.5325 -11.4906 -11.0155 -10.5471 -10.1546 -10.0604 -9.9444 -9.9002 -9.8758 -9.8225 -9.7225 -9.6083 -9.5554 2.4923 3.6717 4.2687 4.6403 5.4870 5.7319 6.2952 6.8635 7.0337 7.2724 7.8083 7.9436 8.2871 8.5340 8.8647 9.0345 9.0801 9.3652 9.5505 9.7663 11.6378 13.0185 13.7010 14.0258 15.4125 22.0997 22.8186 23.0496 23.3615 23.9233 23.9610 24.2977 24.6277 24.9176 25.3206 25.7304 25.9365 26.0368 26.4887 26.7092 26.8254 27.1969 27.2869 27.6992 27.8720 27.9215 28.3639 28.7630 29.0572 29.6880 29.7671 30.1052 30.3420 30.8521 31.1793 31.3309 31.6526 31.7689 31.9508 32.2246 32.3866 32.6869 32.9230 33.0184 33.1778 33.3199 33.6995 34.1456 34.4226 34.8719 35.2275 35.4665 35.6283 35.9723 36.7858 36.9948 37.6711 37.8438 38.2753 39.0132 39.4851 40.3281 40.8306 41.2804 41.9240 42.6604 45.4676 46.7070 46.9161 47.0713 47.7506 47.9821 48.2781 48.3266 48.4512 48.4567 48.5116 48.5862 48.5984 48.6999 48.7222 48.8283 48.9261 48.9723 49.0434 49.0927 49.1615 49.3087 49.3842 49.4778 49.5754 49.6194 49.7149 49.9113 50.0544 50.3622 50.6162 51.3267 51.5408 52.3288 53.5380 53.6916 53.9315 54.4075 54.7975 55.3895 55.6382 57.1485 57.5213 63.6683 66.6540 66.9124 67.0533 67.3700 68.0540 68.4817 68.8258 69.1653 69.5328 70.2537 70.7113 71.9144 73.0555 73.5723 74.1871 74.2671 74.6913 74.8192 75.1150 75.1943 76.1692 85.2006 87.4174 89.2212 89.4142 271.2494 687.0448 689.3247 691.5278 693.4242 693.7553 694.3194 695.4900 696.5702 697.1256 890.7796 890.9487 898.9421 -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 0.674288 -0.421800 -0.419232 -0.426325 -0.800367 0.478396 0.453895 0.458712 0.442718 -0.900353 0.466265 -0.922104 0.452515 0.482816 0.448639 -0.903558 0.459463 -0.945860 0.445562 -0.947347 0.447311 -0.913094 0.453234 0.453797 -0.910925 0.456608 0.458332 -0.921190 0.450916 0.448687 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 4.3257 9.4218 9.4192 9.4263 8.8004 0.5216 0.5461 0.5413 0.5573 8.9004 0.5337 8.9221 0.5475 0.5172 0.5514 8.9036 0.5405 8.9459 0.5544 8.9473 0.5527 8.9131 0.5468 0.5462 8.9109 0.5434 0.5417 8.9212 0.5491 0.5513 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 0.6743 -0.4218 -0.4192 -0.4263 -0.8004 0.4784 0.4539 0.4587 0.4427 -0.9004 0.4663 -0.9221 0.4525 0.4828 0.4486 -0.9036 0.4595 -0.9459 0.4456 -0.9473 0.4473 -0.9131 0.4532 0.4538 -0.9109 0.4566 0.4583 -0.9212 0.4509 0.4487 3.7051 0.9715 0.9741 0.9689 1.8543 0.7885 0.8170 0.7800 0.8310 1.6879 0.7671 1.6127 0.8249 0.7900 0.7959 1.6396 0.8099 1.5944 0.8288 1.5906 0.8261 1.6259 0.8165 0.7979 1.6296 0.8169 0.7749 1.6126 0.8274 0.7931 3.7051 0.9715 0.9741 0.9689 1.8543 0.7885 0.8170 0.7800 0.8310 1.6879 0.7671 1.6127 0.8249 0.7900 0.7959 1.6396 0.8099 1.5944 0.8288 1.5906 0.8261 1.6259 0.8165 0.7979 1.6296 0.8169 0.7749 1.6126 0.8274 0.7931 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9390 0.9410 0.8677 0.8954 0.6254 0.1166 0.1547 0.1528 0.6921 0.7668 0.1402 0.6901 0.7659 0.6215 0.1162 0.1197 0.6599 0.7643 0.1640 0.6899 0.1451 0.6842 0.1465 0.6849 0.1671 0.1410 0.6962 0.7484 0.6718 0.7749 0.6598 0.7689 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 24 6 17 7 15 8 11 8 19 9 10 9 13 9 16 9 22 11 12 11 14 12 17 15 16 15 25 17 18 18 27 19 20 19 28 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013153649 -1010.057406320587 17.00698 -17.54305 -0.53607 15.31320 -12.82504 2.48816 -10.38986 9.19583 -1.19402 2.81140 7.14602 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6508,-1.1048,.978;-2.9417,-1.1388,.4191;-1.7638,-1.3156,2.3614;-.9046,-2.1735,.4225;-.9574,.1271,.6733;-1.3145,.9321,1.1082;.7932,.4805,1.2523;.5579,3.6397,-.3998;2.8976,-.0637,-1.5137;-.6683,1.0308,-1.8375;-1.5535,1.0682,-2.2158;2.5728,1.652,-.8994;2.2745,1.3462,-.0122;-.8007,.6762,-.9242;1.7545,1.8175,-1.3778;-.3751,3.6154,-.6365;-.4629,2.7931,-1.152;1.7308,.6128,1.48;2.113,-.2782,1.3458;2.963,-1.0107,-1.7453;2.0642,-1.2375,-2.0585;.3204,-1.5757,-2.4253;-.0153,-.6636,-2.3591;.0372,-1.9756,-1.5953;-1.5424,2.6042,1.6675;-1.148,3.0378,.8813;-.8667,2.6913,2.3461;2.5619,-1.9529,.7899;2.7622,-1.6679,-.1311;1.6613,-2.289,.7363; 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 1054.5566572204 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.003e-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 0.023 sec Total time needed 0.057 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6508,-1.1048,.978;-2.9417,-1.1388,.4191;-1.7638,-1.3156,2.3614;-.9046,-2.1735,.4225;-.9574,.1271,.6733;-1.3145,.9321,1.1082;.7932,.4805,1.2523;.5579,3.6397,-.3998;2.8976,-.0637,-1.5137;-.6683,1.0308,-1.8375;-1.5535,1.0682,-2.2158;2.5728,1.652,-.8994;2.2745,1.3462,-.0122;-.8007,.6762,-.9242;1.7545,1.8175,-1.3778;-.3751,3.6154,-.6365;-.4629,2.7931,-1.152;1.7308,.6128,1.48;2.113,-.2782,1.3458;2.963,-1.0107,-1.7453;2.0642,-1.2375,-2.0585;.3204,-1.5757,-2.4253;-.0153,-.6636,-2.3591;.0372,-1.9756,-1.5953;-1.5424,2.6042,1.6675;-1.148,3.0378,.8813;-.8667,2.6913,2.3461;2.5619,-1.9529,.7899;2.7622,-1.6679,-.1311;1.6613,-2.289,.7363; 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 2152 GEPOL Volume 1388.5672 GEPOL Surface-area 1034.1927 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14682924 1054.55665722 -2064.70348646 -3517.55910406 1452.85561760 -0.14012237 -2014.09763242 1003.95080318 2.00617164 61.000054181009 61.000054181009 122.000108362017 -64.221850628782 -5.523456623040 -69.745307251821 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 -681.2311 -681.0284 -680.9974 -530.3402 -530.1964 -530.0829 -530.0632 -529.9371 -529.9229 -529.7702 -529.7063 -529.6800 -191.4506 -35.0485 -33.7774 -33.6803 -30.4675 -30.2382 -30.1630 -29.9790 -29.9182 -29.8429 -29.6333 -29.3523 -29.1878 -16.9118 -16.0974 -15.9262 -15.7943 -15.7626 -15.6958 -15.6247 -15.5346 -15.4795 -15.4407 -14.6729 -14.5821 -13.0986 -12.7135 -12.6439 -12.5976 -12.4782 -12.3401 -12.2733 -12.2236 -12.1310 -12.0356 -12.0041 -11.5337 -11.4884 -11.0151 -10.5444 -10.1532 -10.0577 -9.9411 -9.9006 -9.8748 -9.8232 -9.7201 -9.6074 -9.5514 2.4945 3.6640 4.2708 4.6370 5.4935 5.7366 6.2995 6.8539 7.0388 7.2807 7.8103 7.9491 8.2938 8.5373 8.8755 9.0446 9.0868 9.3775 9.5556 9.7793 11.6350 13.0227 13.7065 14.0203 15.4120 22.0979 22.8175 23.0402 23.3557 23.9212 23.9622 24.2920 24.6207 24.9167 25.3181 25.7244 25.9361 26.0316 26.4847 26.7051 26.8254 27.1938 27.2852 27.6916 27.8708 27.9156 28.3706 28.7627 29.0553 29.7009 29.7763 30.1046 30.3401 30.8723 31.2010 31.3476 31.6514 31.7856 31.9649 32.2213 32.4024 32.6900 32.9225 33.0180 33.1763 33.3336 33.6973 34.1542 34.4194 34.8636 35.2480 35.4641 35.6282 35.9737 36.7823 36.9514 37.6467 37.8382 38.2583 39.0137 39.4778 40.3368 40.7654 41.2871 41.9166 42.6582 45.4801 46.6993 46.9202 47.0687 47.7495 47.9853 48.2761 48.3269 48.4534 48.4655 48.5138 48.5873 48.5976 48.7012 48.7196 48.8303 48.9244 48.9726 49.0459 49.0929 49.1630 49.3083 49.3880 49.4693 49.5668 49.6153 49.7137 49.9078 50.0499 50.3677 50.6161 51.3485 51.5439 52.3315 53.5402 53.6934 53.9267 54.4067 54.7989 55.4017 55.6469 57.1307 57.5275 63.6642 66.6718 66.9497 67.0734 67.3975 68.0687 68.4950 68.8382 69.1708 69.5254 70.2787 70.7156 71.9134 73.0782 73.5800 74.1880 74.2698 74.6962 74.8534 75.1280 75.2232 76.2317 85.1864 87.4321 89.2145 89.4111 271.2573 687.0468 689.3374 691.5435 693.4259 693.7713 694.3476 695.5295 696.5816 697.1708 890.7930 890.9411 898.9477 -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 0.674088 -0.421429 -0.419462 -0.426280 -0.800786 0.478703 0.454054 0.458762 0.442486 -0.900626 0.466188 -0.922324 0.452635 0.483026 0.448576 -0.903717 0.459727 -0.946080 0.445581 -0.947590 0.447508 -0.913488 0.453456 0.453660 -0.910860 0.456807 0.458525 -0.920873 0.450875 0.448861 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 4.3259 9.4214 9.4195 9.4263 8.8008 0.5213 0.5459 0.5412 0.5575 8.9006 0.5338 8.9223 0.5474 0.5170 0.5514 8.9037 0.5403 8.9461 0.5544 8.9476 0.5525 8.9135 0.5465 0.5463 8.9109 0.5432 0.5415 8.9209 0.5491 0.5511 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 0.6741 -0.4214 -0.4195 -0.4263 -0.8008 0.4787 0.4541 0.4588 0.4425 -0.9006 0.4662 -0.9223 0.4526 0.4830 0.4486 -0.9037 0.4597 -0.9461 0.4456 -0.9476 0.4475 -0.9135 0.4535 0.4537 -0.9109 0.4568 0.4585 -0.9209 0.4509 0.4489 3.7054 0.9720 0.9737 0.9689 1.8539 0.7883 0.8169 0.7799 0.8313 1.6877 0.7672 1.6122 0.8247 0.7899 0.7958 1.6395 0.8097 1.5941 0.8288 1.5903 0.8260 1.6257 0.8165 0.7981 1.6301 0.8168 0.7747 1.6130 0.8275 0.7926 3.7054 0.9720 0.9737 0.9689 1.8539 0.7883 0.8169 0.7799 0.8313 1.6877 0.7672 1.6122 0.8247 0.7899 0.7958 1.6395 0.8097 1.5941 0.8288 1.5903 0.8260 1.6257 0.8165 0.7981 1.6301 0.8168 0.7747 1.6130 0.8275 0.7926 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9395 0.9407 0.8685 0.8950 0.6240 0.1171 0.1556 0.1540 0.6916 0.7668 0.1398 0.6907 0.7660 0.6205 0.1163 0.1209 0.6595 0.7647 0.1642 0.6895 0.1455 0.6841 0.1465 0.6842 0.1670 0.1416 0.6950 0.7484 0.6712 0.7747 0.6599 0.7692 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 24 6 17 7 15 8 11 8 19 9 10 9 13 9 16 9 22 11 12 11 14 12 17 15 16 15 25 17 18 18 27 19 20 19 28 20 21 21 22 21 23 24 25 24 26 27 28 27 29 -0.013160995 -1010.057422486760 17.06570 -17.59202 -0.52632 15.29745 -12.81233 2.48512 -10.45161 9.25446 -1.19715 2.80820 7.13788 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6508,-1.1048,.978;-2.9417,-1.1388,.4191;-1.7638,-1.3156,2.3614;-.9046,-2.1735,.4225;-.9574,.1271,.6733;-1.3145,.9321,1.1082;.7932,.4805,1.2523;.5579,3.6397,-.3998;2.8976,-.0637,-1.5137;-.6683,1.0308,-1.8375;-1.5535,1.0682,-2.2158;2.5728,1.652,-.8994;2.2745,1.3462,-.0122;-.8007,.6762,-.9242;1.7545,1.8175,-1.3778;-.3751,3.6154,-.6365;-.4629,2.7931,-1.152;1.7308,.6128,1.48;2.113,-.2782,1.3458;2.963,-1.0107,-1.7453;2.0642,-1.2375,-2.0585;.3204,-1.5757,-2.4253;-.0153,-.6636,-2.3591;.0372,-1.9756,-1.5953;-1.5424,2.6042,1.6675;-1.148,3.0378,.8813;-.8667,2.6913,2.3461;2.5619,-1.9529,.7899;2.7622,-1.6679,-.1311;1.6613,-2.289,.7363; 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 1054.5566572204 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.003e-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 0.020 sec Total time needed 0.031 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.6508,-1.1048,.978;-2.9417,-1.1388,.4191;-1.7638,-1.3156,2.3614;-.9046,-2.1735,.4225;-.9574,.1271,.6733;-1.3145,.9321,1.1082;.7932,.4805,1.2523;.5579,3.6397,-.3998;2.8976,-.0637,-1.5137;-.6683,1.0308,-1.8375;-1.5535,1.0682,-2.2158;2.5728,1.652,-.8994;2.2745,1.3462,-.0122;-.8007,.6762,-.9242;1.7545,1.8175,-1.3778;-.3751,3.6154,-.6365;-.4629,2.7931,-1.152;1.7308,.6128,1.48;2.113,-.2782,1.3458;2.963,-1.0107,-1.7453;2.0642,-1.2375,-2.0585;.3204,-1.5757,-2.4253;-.0153,-.6636,-2.3591;.0372,-1.9756,-1.5953;-1.5424,2.6042,1.6675;-1.148,3.0378,.8813;-.8667,2.6913,2.3461;2.5619,-1.9529,.7899;2.7622,-1.6679,-.1311;1.6613,-2.289,.7363; 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 2152 GEPOL Volume 1388.5672 GEPOL Surface-area 1034.1927 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14679130 1054.55665722 -2064.70344852 -3517.55699005 1452.85354153 -0.14012113 -2014.09517632 1003.94838501 2.00617403 61.000054182016 61.000054182016 122.000108364031 -64.221781956773 -5.523454493447 -69.745236450220 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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