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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.032,-1.7655,-.124;-1.0161,-2.7418,-.0817;1.227,-2.3438,-.1281;-.2109,-.9762,-1.2716;-.1515,-.9383,1.1185;.6395,-.2853,1.3115;-1.0469,-.3872,1.2419;1.5182,3.517,.0224;-3.6704,-1.4731,-.5056;-2.2138,.3792,1.449;-2.0121,1.32,1.2067;1.7026,.6644,1.6093;2.4777,.334,1.0995;-2.8668,.074,.7852;1.4359,1.4804,1.13;.9672,2.7317,-.0367;1.267,2.248,-.8334;-3.8577,-.5281,-.535;-3.3432,-.2094,-1.2784;3.6703,-.1948,-.0766;3.4449,-1.1269,-.1483;3.2177,.2182,-.8323;1.9154,1.0239,-1.9573;2.0319,1.2362,-2.8901;1.2371,.3331,-1.9314;-1.6581,2.9115,.7559;-1.6084,3.4208,1.5701;-.7382,2.8804,.4234; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.2783864960 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 1.900e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.032,-1.7655,-.124;-1.0161,-2.7418,-.0817;1.227,-2.3438,-.1281;-.2109,-.9762,-1.2716;-.1515,-.9383,1.1185;.6395,-.2853,1.3115;-1.0469,-.3872,1.2419;1.5182,3.517,.0224;-3.6704,-1.4731,-.5056;-2.2138,.3792,1.449;-2.0121,1.32,1.2067;1.7026,.6644,1.6093;2.4777,.334,1.0995;-2.8668,.074,.7852;1.4359,1.4804,1.13;.9672,2.7317,-.0367;1.267,2.248,-.8334;-3.8577,-.5281,-.535;-3.3432,-.2094,-1.2784;3.6703,-.1948,-.0766;3.4449,-1.1269,-.1483;3.2177,.2182,-.8323;1.9154,1.0239,-1.9573;2.0319,1.2362,-2.8901;1.2371,.3331,-1.9314;-1.6581,2.9115,.7559;-1.6084,3.4208,1.5701;-.7382,2.8804,.4234; 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 1977 GEPOL Volume 1268.6797 GEPOL Surface-area 940.0752 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31317093 933.27838650 -1867.59155742 -3154.74478345 1287.15322603 -0.08354476 -1862.86151539 928.54834446 2.00620843 56.000020141634 56.000020141634 112.000040283267 -59.256222900463 -5.082877598829 -64.339100499292 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7461 -681.6210 -681.5193 -530.8468 -530.8074 -530.5819 -530.5711 -530.2927 -530.2590 -530.2058 -530.2034 -192.1731 -35.6761 -34.3941 -34.3100 -31.2133 -30.8403 -30.6274 -30.4821 -30.3760 -30.2154 -29.8764 -29.7459 -17.6088 -17.0709 -16.6390 -16.3202 -16.1908 -16.1151 -16.0985 -16.0317 -15.9491 -15.8767 -15.2993 -14.9818 -13.4967 -13.3884 -13.0578 -12.9743 -12.7836 -12.6520 -12.5469 -12.4324 -12.2163 -12.1054 -11.8461 -11.6107 -11.5202 -11.2445 -10.5632 -10.4298 -10.3570 -10.2201 -10.1167 -10.0881 -10.0401 2.7962 3.4817 4.0792 4.6473 5.0991 5.8743 5.9606 6.1512 6.8654 7.1369 7.7529 7.8793 8.0272 8.2318 8.8644 9.0556 9.2790 9.8564 10.3423 10.8168 11.6164 13.0957 14.1549 15.0028 21.6530 22.3336 22.6187 22.8749 23.2871 23.4957 23.7991 24.3775 24.7485 25.1591 25.3933 25.9141 26.1537 26.3419 26.5315 26.7065 26.9832 27.5424 27.8106 28.0310 28.5530 28.8910 29.2645 29.8772 29.9565 30.2156 30.7184 30.8075 30.8954 31.2836 31.5476 32.0418 32.1958 32.4415 32.6773 32.7189 32.8733 33.1535 33.4565 33.6231 33.9514 34.3336 34.4129 34.7163 35.1067 35.8700 36.4952 36.8537 36.8823 37.5659 37.6391 38.2455 38.7047 38.9928 40.8838 41.6149 42.5268 45.1445 46.0905 46.4959 47.1550 47.5136 47.7265 47.7974 47.8978 48.0853 48.1513 48.1731 48.2285 48.3018 48.3431 48.3833 48.4296 48.4703 48.5640 48.6612 48.7042 48.8961 48.9951 49.0566 49.2440 49.4521 50.2313 50.9022 51.4750 51.9087 52.3103 52.7295 53.0695 53.3313 53.6230 54.4555 55.1203 56.3869 57.0280 60.6235 65.0203 66.2422 67.0425 67.0716 67.5128 68.1128 68.7507 69.6058 69.8674 70.6149 71.8454 72.6150 72.6980 73.2271 73.7613 74.7424 75.2233 76.1160 77.6329 81.2235 82.9578 88.1605 89.0302 89.1588 270.3953 687.0990 688.1164 691.1360 692.0059 693.2485 695.7043 697.4230 699.3291 890.3429 891.6090 899.3664 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700786 -0.393205 -0.394231 -0.407589 -0.827251 0.520498 0.525452 0.476860 0.473045 -0.947710 0.469500 -0.936233 0.462803 0.468479 0.467067 -0.886402 0.478497 -0.866852 0.472371 -0.898429 0.461763 0.461504 -0.869498 0.482544 0.479332 -0.907346 0.463393 0.470850 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2992 9.3932 9.3942 9.4076 8.8273 0.4795 0.4745 0.5231 0.5270 8.9477 0.5305 8.9362 0.5372 0.5315 0.5329 8.8864 0.5215 8.8669 0.5276 8.8984 0.5382 0.5385 8.8695 0.5175 0.5207 8.9073 0.5366 0.5291 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7008 -0.3932 -0.3942 -0.4076 -0.8273 0.5205 0.5255 0.4769 0.4730 -0.9477 0.4695 -0.9362 0.4628 0.4685 0.4671 -0.8864 0.4785 -0.8669 0.4724 -0.8984 0.4618 0.4615 -0.8695 0.4825 0.4793 -0.9073 0.4634 0.4709 3.6694 1.0033 1.0062 1.0013 1.7968 0.7497 0.7410 0.7577 0.7629 1.6175 0.8080 1.6342 0.8136 0.8057 0.8054 1.7117 0.7906 1.6895 0.7621 1.6529 0.7792 0.8046 1.7251 0.7534 0.7748 1.6442 0.7693 0.7992 3.6694 1.0033 1.0062 1.0013 1.7968 0.7497 0.7410 0.7577 0.7629 1.6175 0.8080 1.6342 0.8136 0.8057 0.8054 1.7117 0.7906 1.6895 0.7621 1.6529 0.7792 0.8046 1.7251 0.7534 0.7748 1.6442 0.7693 0.7992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9676 0.9527 0.8973 0.7779 0.4902 0.4704 0.2540 0.2656 0.7562 0.7583 0.6338 0.6560 0.1724 0.6543 0.6640 0.1586 0.1492 0.1390 0.6546 0.1250 0.1321 0.7604 0.7616 0.6984 0.1054 0.7519 0.7064 0.7707 0.6727 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 27 16 22 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011408247 -934.229921580400 1.47293 -0.52998 0.94295 21.08194 -17.45096 3.63097 1.40464 -3.85001 -2.44537 4.47805 11.38231 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0348,-1.7655,-.1158;-1.0222,-2.7397,-.0727;1.2273,-2.3431,-.1306;-.2112,-.9785,-1.266;-.1493,-.9342,1.1223;.6441,-.2841,1.3172;-1.0462,-.3839,1.2486;1.5219,3.5195,.021;-3.6711,-1.477,-.5147;-2.2159,.3822,1.4501;-2.0149,1.3208,1.2034;1.7105,.6644,1.6131;2.4847,.3358,1.1;-2.8625,.0697,.7793;1.4436,1.4804,1.1355;.9685,2.7338,-.0322;1.267,2.2452,-.8276;-3.851,-.5312,-.5407;-3.3413,-.2173,-1.2947;3.6718,-.1987,-.0843;3.4392,-1.1303,-.1531;3.2144,.2149,-.8371;1.9085,1.022,-1.9567;2.0321,1.2365,-2.8875;1.2213,.3426,-1.9383;-1.6586,2.9127,.755;-1.6122,3.4192,1.5718;-.7374,2.8862,.4274; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.0588287800 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 1.911e-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 0.014 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0348,-1.7655,-.1158;-1.0222,-2.7397,-.0727;1.2273,-2.3431,-.1306;-.2112,-.9785,-1.266;-.1493,-.9342,1.1223;.6441,-.2841,1.3172;-1.0462,-.3839,1.2486;1.5219,3.5195,.021;-3.6711,-1.477,-.5147;-2.2159,.3822,1.4501;-2.0149,1.3208,1.2034;1.7105,.6644,1.6131;2.4847,.3358,1.1;-2.8625,.0697,.7793;1.4436,1.4804,1.1355;.9685,2.7338,-.0322;1.267,2.2452,-.8276;-3.851,-.5312,-.5407;-3.3413,-.2173,-1.2947;3.6718,-.1987,-.0843;3.4392,-1.1303,-.1531;3.2144,.2149,-.8371;1.9085,1.022,-1.9567;2.0321,1.2365,-2.8875;1.2213,.3426,-1.9383;-1.6586,2.9127,.755;-1.6122,3.4192,1.5718;-.7374,2.8862,.4274; 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 1984 GEPOL Volume 1268.8913 GEPOL Surface-area 940.0076 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31331217 933.05882878 -1867.37214095 -3154.34073188 1286.96859092 -0.08345274 -1862.84289971 928.52958753 2.00622891 56.000021922773 56.000021922773 112.000043845545 -59.253655557531 -5.082534407385 -64.336189964916 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7279 -681.6138 -681.5292 -530.8625 -530.7970 -530.5909 -530.5900 -530.2967 -530.2678 -530.2147 -530.2044 -192.1810 -35.6616 -34.3653 -34.3106 -31.2160 -30.8436 -30.6173 -30.4795 -30.3745 -30.2110 -29.8767 -29.7473 -17.6105 -17.0781 -16.6356 -16.3116 -16.1689 -16.0998 -16.0906 -16.0245 -15.9426 -15.8732 -15.2834 -14.9744 -13.4947 -13.3869 -13.0542 -12.9728 -12.7867 -12.6565 -12.5479 -12.4285 -12.2141 -12.1011 -11.8443 -11.6183 -11.5160 -11.2415 -10.5638 -10.4297 -10.3590 -10.2269 -10.1185 -10.0886 -10.0441 2.7969 3.4749 4.0779 4.6396 5.0908 5.8547 5.9543 6.1613 6.8455 7.1215 7.7593 7.8742 8.0053 8.2275 8.8536 9.0454 9.2555 9.8557 10.3166 10.8107 11.6458 13.0154 14.1353 14.9652 21.6479 22.3475 22.6105 22.8696 23.2757 23.4960 23.7974 24.3700 24.7471 25.1475 25.3908 25.9181 26.1493 26.3428 26.5285 26.7139 26.9857 27.5440 27.8217 28.0396 28.5711 28.9167 29.2527 29.8792 29.9537 30.1912 30.7194 30.7987 30.8876 31.2573 31.5386 32.0386 32.1935 32.4268 32.6723 32.7201 32.8619 33.1550 33.4404 33.6201 33.9337 34.3305 34.4274 34.7251 35.0933 35.8673 36.4985 36.8207 36.8759 37.5532 37.6388 38.2279 38.7627 38.9812 40.8652 41.5992 42.5059 45.1244 46.1798 46.4492 47.1520 47.5101 47.7091 47.7961 47.8911 48.0737 48.1418 48.1592 48.2159 48.3026 48.3495 48.3858 48.4114 48.4626 48.5498 48.6581 48.7035 48.8755 48.9832 49.0505 49.2432 49.4296 50.2142 50.8944 51.4659 51.8737 52.2898 52.7134 53.0704 53.3350 53.5884 54.4660 55.1201 56.4023 57.0505 60.6837 64.9694 66.2448 66.9544 67.0663 67.5149 68.1100 68.7393 69.5473 69.8301 70.5753 71.8261 72.6040 72.6703 73.2015 73.7163 74.7405 75.1470 76.1016 77.6036 81.1656 82.9646 88.0581 89.0379 89.1103 270.3754 687.0848 688.0943 691.1314 692.0046 693.2399 695.6920 697.3939 699.2774 890.3552 891.5434 899.3067 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.702104 -0.393715 -0.396383 -0.408023 -0.826245 0.520790 0.525634 0.476812 0.473106 -0.947788 0.469490 -0.935443 0.462612 0.468769 0.466911 -0.886718 0.478380 -0.866631 0.472636 -0.898715 0.461559 0.461476 -0.868941 0.482454 0.479143 -0.907256 0.463316 0.470666 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2979 9.3937 9.3964 9.4080 8.8262 0.4792 0.4744 0.5232 0.5269 8.9478 0.5305 8.9354 0.5374 0.5312 0.5331 8.8867 0.5216 8.8666 0.5274 8.8987 0.5384 0.5385 8.8689 0.5175 0.5209 8.9073 0.5367 0.5293 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7021 -0.3937 -0.3964 -0.4080 -0.8262 0.5208 0.5256 0.4768 0.4731 -0.9478 0.4695 -0.9354 0.4626 0.4688 0.4669 -0.8867 0.4784 -0.8666 0.4726 -0.8987 0.4616 0.4615 -0.8689 0.4825 0.4791 -0.9073 0.4633 0.4707 3.6676 1.0031 1.0036 1.0001 1.7984 0.7495 0.7408 0.7577 0.7628 1.6179 0.8080 1.6352 0.8137 0.8052 0.8056 1.7111 0.7907 1.6901 0.7620 1.6525 0.7795 0.8046 1.7258 0.7534 0.7749 1.6442 0.7693 0.7994 3.6676 1.0031 1.0036 1.0001 1.7984 0.7495 0.7408 0.7577 0.7628 1.6179 0.8080 1.6352 0.8137 0.8052 0.8056 1.7111 0.7907 1.6901 0.7620 1.6525 0.7795 0.8046 1.7258 0.7534 0.7749 1.6442 0.7693 0.7994 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9669 0.9495 0.8970 0.7802 0.4899 0.4694 0.2540 0.2663 0.7563 0.7582 0.6341 0.6551 0.1721 0.6549 0.6647 0.1583 0.1495 0.1385 0.6545 0.1250 0.1321 0.7603 0.7615 0.6984 0.1054 0.7520 0.7069 0.7708 0.6730 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 27 16 22 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011399124 -934.230119476261 1.47889 -0.56261 0.91628 21.07755 -17.45020 3.62735 1.35233 -3.80314 -2.45081 4.47255 11.36832 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0387,-1.763,-.1033;-1.0287,-2.7349,-.0513;1.2258,-2.3423,-.1279;-.2154,-.9821,-1.259;-.1453,-.9264,1.128;.6513,-.28,1.3227;-1.044,-.3766,1.2551;1.5279,3.523,.0203;-3.6706,-1.4834,-.5296;-2.2196,.3828,1.4477;-2.0177,1.3207,1.2014;1.724,.6623,1.6205;2.4943,.3334,1.1015;-2.8548,.0663,.7645;1.4584,1.48,1.1464;.9726,2.7372,-.0234;1.2655,2.2449,-.8196;-3.8375,-.5353,-.5526;-3.3347,-.2314,-1.3182;3.6707,-.2049,-.0984;3.4301,-1.1354,-.1625;3.2042,.2083,-.8463;1.8946,1.0231,-1.955;2.0272,1.24,-2.8838;1.2006,.3517,-1.9454;-1.6605,2.9156,.7545;-1.6161,3.4181,1.5743;-.7375,2.8911,.432; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.0093555731 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 1.918e-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 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0387,-1.763,-.1033;-1.0287,-2.7349,-.0513;1.2258,-2.3423,-.1279;-.2154,-.9821,-1.259;-.1453,-.9264,1.128;.6513,-.28,1.3227;-1.044,-.3766,1.2551;1.5279,3.523,.0203;-3.6706,-1.4834,-.5296;-2.2196,.3828,1.4477;-2.0177,1.3207,1.2014;1.724,.6623,1.6205;2.4943,.3334,1.1015;-2.8548,.0663,.7645;1.4584,1.48,1.1464;.9726,2.7372,-.0234;1.2655,2.2449,-.8196;-3.8375,-.5353,-.5526;-3.3347,-.2314,-1.3182;3.6707,-.2049,-.0984;3.4301,-1.1354,-.1625;3.2042,.2083,-.8463;1.8946,1.0231,-1.955;2.0272,1.24,-2.8838;1.2006,.3517,-1.9454;-1.6605,2.9156,.7545;-1.6161,3.4181,1.5743;-.7375,2.8911,.432; 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 1988 GEPOL Volume 1269.3482 GEPOL Surface-area 940.1356 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31338915 933.00935557 -1867.32274473 -3154.27399741 1286.95125268 -0.08343916 -1862.82591138 928.51252222 2.00624748 56.000028376559 56.000028376559 112.000056753118 -59.251330222199 -5.082217266731 -64.333547488930 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7129 -681.6011 -681.5358 -530.8756 -530.7982 -530.6024 -530.5851 -530.2953 -530.2828 -530.2233 -530.2059 -192.1841 -35.6429 -34.3344 -34.3088 -31.2241 -30.8450 -30.6143 -30.4730 -30.3747 -30.2058 -29.8804 -29.7514 -17.6132 -17.0921 -16.6288 -16.3019 -16.1508 -16.0880 -16.0762 -16.0133 -15.9374 -15.8667 -15.2672 -14.9613 -13.4920 -13.3849 -13.0517 -12.9704 -12.7862 -12.6622 -12.5483 -12.4258 -12.2125 -12.0969 -11.8405 -11.6270 -11.5100 -11.2426 -10.5659 -10.4271 -10.3612 -10.2355 -10.1205 -10.0889 -10.0486 2.7960 3.4742 4.0751 4.6327 5.0825 5.8406 5.9497 6.1682 6.8257 7.1100 7.7654 7.8720 7.9953 8.2252 8.8447 9.0306 9.2175 9.8481 10.2982 10.7880 11.6915 12.9554 14.1138 14.9246 21.6431 22.3633 22.6013 22.8622 23.2676 23.4932 23.8008 24.3701 24.7404 25.1392 25.3886 25.9145 26.1508 26.3525 26.5322 26.7271 26.9902 27.5474 27.8363 28.0586 28.5833 28.9479 29.2378 29.8790 29.9529 30.1719 30.7237 30.7813 30.8777 31.2393 31.5324 32.0276 32.1902 32.4081 32.6675 32.7127 32.8557 33.1559 33.4315 33.6290 33.9245 34.3274 34.4485 34.7260 35.0833 35.8637 36.4772 36.7758 36.8790 37.5460 37.6531 38.2182 38.8156 38.9854 40.8483 41.5918 42.4828 45.1015 46.2060 46.4140 47.1432 47.5039 47.6964 47.7969 47.8809 48.0598 48.1336 48.1520 48.2019 48.2997 48.3538 48.3816 48.4149 48.4553 48.5412 48.6562 48.7031 48.8645 48.9666 49.0359 49.2454 49.4197 50.1940 50.8788 51.4501 51.8521 52.2668 52.7051 53.0785 53.3471 53.5787 54.4858 55.1183 56.4182 57.0947 60.7793 64.9396 66.2312 66.8873 67.0640 67.5153 68.0970 68.7390 69.5028 69.7982 70.5082 71.8268 72.5347 72.6847 73.1837 73.6954 74.7134 75.0397 76.0840 77.5825 81.1130 83.0053 87.9603 88.9641 89.1368 270.3669 687.0650 688.0792 691.1285 692.0045 693.2345 695.6728 697.3647 699.2482 890.3491 891.4908 899.2483 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.702825 -0.394070 -0.398931 -0.408884 -0.824486 0.521090 0.525942 0.476489 0.473220 -0.947751 0.469353 -0.934222 0.462484 0.469303 0.466651 -0.886878 0.478150 -0.866067 0.472795 -0.899030 0.461202 0.461304 -0.868452 0.482479 0.479094 -0.907064 0.463218 0.470233 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2972 9.3941 9.3989 9.4089 8.8245 0.4789 0.4741 0.5235 0.5268 8.9478 0.5306 8.9342 0.5375 0.5307 0.5333 8.8869 0.5218 8.8661 0.5272 8.8990 0.5388 0.5387 8.8685 0.5175 0.5209 8.9071 0.5368 0.5298 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7028 -0.3941 -0.3989 -0.4089 -0.8245 0.5211 0.5259 0.4765 0.4732 -0.9478 0.4694 -0.9342 0.4625 0.4693 0.4667 -0.8869 0.4782 -0.8661 0.4728 -0.8990 0.4612 0.4613 -0.8685 0.4825 0.4791 -0.9071 0.4632 0.4702 3.6667 1.0029 1.0003 0.9987 1.8005 0.7493 0.7403 0.7580 0.7626 1.6184 0.8082 1.6369 0.8137 0.8045 0.8057 1.7105 0.7908 1.6912 0.7618 1.6519 0.7800 0.8048 1.7265 0.7534 0.7749 1.6442 0.7694 0.7998 3.6667 1.0029 1.0003 0.9987 1.8005 0.7493 0.7403 0.7580 0.7626 1.6184 0.8082 1.6369 0.8137 0.8045 0.8057 1.7105 0.7908 1.6912 0.7618 1.6519 0.7800 0.8048 1.7265 0.7534 0.7749 1.6442 0.7694 0.7998 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9663 0.9456 0.8961 0.7841 0.4893 0.4679 0.2542 0.2673 0.7566 0.7581 0.6347 0.6537 0.1716 0.6556 0.6659 0.1577 0.1502 0.1376 0.6547 0.1250 0.1321 0.7603 0.7616 0.6984 0.1057 0.7520 0.7073 0.7710 0.6736 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 27 16 22 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011392621 -934.230241321368 1.49679 -0.61245 0.88434 21.06061 -17.44047 3.62013 1.24535 -3.71513 -2.46978 4.47071 11.36364 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0424,-1.7597,-.0886;-1.0328,-2.7309,-.025;1.2233,-2.3409,-.1212;-.2243,-.9845,-1.2486;-.1409,-.918,1.1364;.6589,-.2759,1.3311;-1.0414,-.369,1.2625;1.5341,3.5269,.0213;-3.6681,-1.4897,-.5467;-2.2231,.382,1.4406;-2.0229,1.3203,1.1954;1.7395,.6596,1.6275;2.5045,.3296,1.1015;-2.8473,.0609,.7477;1.4748,1.4798,1.1583;.9781,2.7409,-.0126;1.2638,2.2466,-.8104;-3.8212,-.539,-.5701;-3.3201,-.2459,-1.3412;3.6666,-.2134,-.1156;3.4189,-1.1423,-.1771;3.1911,.202,-.857;1.8785,1.026,-1.9533;2.017,1.2448,-2.8808;1.1798,.3596,-1.9491;-1.6615,2.9195,.7541;-1.6201,3.4173,1.5769;-.7368,2.896,.4368; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.2044432957 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 1.922e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0424,-1.7597,-.0886;-1.0328,-2.7309,-.025;1.2233,-2.3409,-.1212;-.2243,-.9845,-1.2486;-.1409,-.918,1.1364;.6589,-.2759,1.3311;-1.0414,-.369,1.2625;1.5341,3.5269,.0213;-3.6681,-1.4897,-.5467;-2.2231,.382,1.4406;-2.0229,1.3203,1.1954;1.7395,.6596,1.6275;2.5045,.3296,1.1015;-2.8473,.0609,.7477;1.4748,1.4798,1.1583;.9781,2.7409,-.0126;1.2638,2.2466,-.8104;-3.8212,-.539,-.5701;-3.3201,-.2459,-1.3412;3.6666,-.2134,-.1156;3.4189,-1.1423,-.1771;3.1911,.202,-.857;1.8785,1.026,-1.9533;2.017,1.2448,-2.8808;1.1798,.3596,-1.9491;-1.6615,2.9195,.7541;-1.6201,3.4173,1.5769;-.7368,2.896,.4368; 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 1987 GEPOL Volume 1269.7819 GEPOL Surface-area 940.1046 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31345465 933.20444330 -1867.51789795 -3154.68871895 1287.17082101 -0.08333324 -1862.81683769 928.50338304 2.00625746 56.000040250862 56.000040250862 112.000080501723 -59.250213612669 -5.082051113539 -64.332264726207 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7030 -681.5905 -681.5371 -530.8817 -530.8027 -530.6058 -530.5758 -530.2943 -530.2893 -530.2274 -530.2054 -192.1825 -35.6287 -34.3146 -34.3050 -31.2312 -30.8450 -30.6177 -30.4675 -30.3757 -30.2017 -29.8844 -29.7559 -17.6149 -17.1102 -16.6238 -16.2952 -16.1470 -16.0837 -16.0637 -16.0052 -15.9365 -15.8603 -15.2579 -14.9505 -13.4908 -13.3831 -13.0498 -12.9675 -12.7846 -12.6645 -12.5469 -12.4238 -12.2105 -12.0948 -11.8351 -11.6336 -11.5050 -11.2427 -10.5678 -10.4246 -10.3623 -10.2415 -10.1211 -10.0880 -10.0517 2.7953 3.4798 4.0735 4.6304 5.0764 5.8368 5.9476 6.1725 6.8105 7.1053 7.7706 7.8732 7.9958 8.2279 8.8419 9.0207 9.1845 9.8397 10.2942 10.7602 11.7372 12.9268 14.0980 14.8983 21.6328 22.3784 22.5948 22.8581 23.2640 23.4936 23.8036 24.3747 24.7335 25.1341 25.3859 25.9055 26.1537 26.3630 26.5373 26.7416 26.9936 27.5536 27.8431 28.0737 28.5892 28.9775 29.2236 29.8734 29.9512 30.1643 30.7282 30.7624 30.8702 31.2283 31.5291 32.0168 32.1790 32.3983 32.6660 32.7035 32.8566 33.1587 33.4295 33.6504 33.9256 34.3311 34.4652 34.7228 35.0882 35.8580 36.4479 36.7416 36.8874 37.5495 37.6496 38.2089 38.8393 39.0094 40.8283 41.5910 42.4662 45.0986 46.1881 46.4071 47.1361 47.4962 47.6898 47.7980 47.8735 48.0525 48.1331 48.1493 48.1914 48.2947 48.3541 48.3753 48.4253 48.4508 48.5414 48.6551 48.7011 48.8626 48.9548 49.0157 49.2484 49.4150 50.1775 50.8755 51.4445 51.8501 52.2488 52.7130 53.0913 53.3597 53.5951 54.5080 55.1101 56.4215 57.1504 60.8645 64.9403 66.2065 66.8625 67.0650 67.5186 68.0852 68.7496 69.4712 69.7796 70.4581 71.8352 72.5213 72.6835 73.1804 73.6872 74.6893 74.9541 76.0707 77.5858 81.1003 83.0645 87.9085 88.9337 89.1307 270.3729 687.0464 688.0766 691.1272 692.0061 693.2345 695.6549 697.3314 699.2280 890.3361 891.4659 899.2191 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.702648 -0.394281 -0.400583 -0.409667 -0.822974 0.521339 0.526393 0.476147 0.473344 -0.947656 0.469234 -0.933210 0.462416 0.469909 0.466420 -0.886884 0.477915 -0.865620 0.472862 -0.899357 0.460849 0.461128 -0.868036 0.482574 0.479078 -0.906903 0.463126 0.469789 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2974 9.3943 9.4006 9.4097 8.8230 0.4787 0.4736 0.5239 0.5267 8.9477 0.5308 8.9332 0.5376 0.5301 0.5336 8.8869 0.5221 8.8656 0.5271 8.8994 0.5392 0.5389 8.8680 0.5174 0.5209 8.9069 0.5369 0.5302 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7026 -0.3943 -0.4006 -0.4097 -0.8230 0.5213 0.5264 0.4761 0.4733 -0.9477 0.4692 -0.9332 0.4624 0.4699 0.4664 -0.8869 0.4779 -0.8656 0.4729 -0.8994 0.4608 0.4611 -0.8680 0.4826 0.4791 -0.9069 0.4631 0.4698 3.6670 1.0026 0.9982 0.9975 1.8023 0.7492 0.7396 0.7583 0.7625 1.6189 0.8083 1.6382 0.8138 0.8039 0.8059 1.7102 0.7909 1.6922 0.7618 1.6513 0.7806 0.8050 1.7271 0.7533 0.7747 1.6442 0.7694 0.8003 3.6670 1.0026 0.9982 0.9975 1.8023 0.7492 0.7396 0.7583 0.7625 1.6189 0.8083 1.6382 0.8138 0.8039 0.8059 1.7102 0.7909 1.6922 0.7618 1.6513 0.7806 0.8050 1.7271 0.7533 0.7747 1.6442 0.7694 0.8003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9660 0.9429 0.8953 0.7874 0.4891 0.4666 0.2542 0.2680 0.7570 0.7580 0.6354 0.6523 0.1710 0.6562 0.6671 0.1571 0.1508 0.1367 0.6550 0.1250 0.1320 0.7602 0.7615 0.6983 0.1060 0.7519 0.7078 0.7711 0.6742 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 27 16 22 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011390976 -934.230323787587 1.51952 -0.66543 0.85409 21.03920 -17.42616 3.61304 1.11423 -3.60021 -2.48598 4.46806 11.35692 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0486,-1.7551,-.0637;-1.0374,-2.7269,.0194;1.2175,-2.3383,-.1072;-.2438,-.9884,-1.2284;-.1347,-.9048,1.1524;.6698,-.2685,1.3442;-1.0376,-.3557,1.2724;1.5427,3.5335,.0267;-3.6598,-1.4999,-.5745;-2.2277,.3804,1.4256;-2.0286,1.3198,1.1853;1.7643,.6545,1.637;2.5189,.3203,1.0991;-2.836,.0555,.7192;1.5016,1.4795,1.176;.9875,2.7467,.0066;1.2606,2.2512,-.7948;-3.7939,-.5461,-.6026;-3.2893,-.2678,-1.3759;3.6574,-.2271,-.1449;3.4013,-1.1538,-.204;3.1696,.1931,-.8759;1.8523,1.0322,-1.9508;1.9946,1.2533,-2.8771;1.1497,.3698,-1.9501;-1.6626,2.9255,.7534;-1.6267,3.4165,1.5806;-.735,2.9028,.4443; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.7032552496 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 1.924e-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 0.015 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0486,-1.7551,-.0637;-1.0374,-2.7269,.0194;1.2175,-2.3383,-.1072;-.2438,-.9884,-1.2284;-.1347,-.9048,1.1524;.6698,-.2685,1.3442;-1.0376,-.3557,1.2724;1.5427,3.5335,.0267;-3.6598,-1.4999,-.5745;-2.2277,.3804,1.4256;-2.0286,1.3198,1.1853;1.7643,.6545,1.637;2.5189,.3203,1.0991;-2.836,.0555,.7192;1.5016,1.4795,1.176;.9875,2.7467,.0066;1.2606,2.2512,-.7948;-3.7939,-.5461,-.6026;-3.2893,-.2678,-1.3759;3.6574,-.2271,-.1449;3.4013,-1.1538,-.204;3.1696,.1931,-.8759;1.8523,1.0322,-1.9508;1.9946,1.2533,-2.8771;1.1497,.3698,-1.9501;-1.6626,2.9255,.7534;-1.6267,3.4165,1.5806;-.735,2.9028,.4443; 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 1989 GEPOL Volume 1270.6538 GEPOL Surface-area 940.1810 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31353365 933.70325525 -1868.01678890 -3155.71172714 1287.69493824 -0.08323146 -1862.81354308 928.50000943 2.00626120 56.000062086741 56.000062086741 112.000124173482 -59.249802082719 -5.081930953319 -64.331733036038 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6932 -681.5838 -681.5335 -530.8826 -530.8076 -530.6066 -530.5664 -530.3072 -530.2806 -530.2360 -530.2052 -192.1762 -35.6147 -34.3003 -34.2964 -31.2393 -30.8447 -30.6251 -30.4626 -30.3777 -30.1978 -29.8899 -29.7639 -17.6116 -17.1367 -16.6185 -16.2897 -16.1540 -16.0891 -16.0496 -15.9979 -15.9388 -15.8523 -15.2505 -14.9399 -13.4897 -13.3804 -13.0473 -12.9632 -12.7816 -12.6643 -12.5450 -12.4218 -12.2079 -12.0925 -11.8284 -11.6417 -11.4996 -11.2408 -10.5699 -10.4234 -10.3640 -10.2475 -10.1239 -10.0870 -10.0550 2.7933 3.4930 4.0708 4.6304 5.0686 5.8373 5.9455 6.1769 6.7933 7.1028 7.7755 7.8782 8.0016 8.2375 8.8396 9.0104 9.1430 9.8263 10.3075 10.7260 11.7887 12.9157 14.0794 14.8794 21.6172 22.4078 22.5918 22.8557 23.2670 23.4944 23.8082 24.3874 24.7204 25.1292 25.3790 25.8903 26.1559 26.3761 26.5472 26.7603 26.9958 27.5559 27.8374 28.0872 28.5908 29.0185 29.2054 29.8571 29.9502 30.1605 30.7257 30.7368 30.8575 31.2132 31.5235 31.9959 32.1501 32.3948 32.6544 32.7045 32.8561 33.1722 33.4398 33.6920 33.9378 34.3420 34.4877 34.7122 35.1147 35.8520 36.3919 36.7059 36.9042 37.5686 37.6411 38.2029 38.8391 39.0594 40.7939 41.5943 42.4412 45.1071 46.1476 46.4069 47.1272 47.4844 47.6878 47.8039 47.8663 48.0464 48.1228 48.1590 48.1797 48.2832 48.3492 48.3749 48.4376 48.4489 48.5554 48.6551 48.6966 48.8655 48.9458 48.9891 49.2531 49.4221 50.1568 50.8745 51.4429 51.8578 52.2224 52.7359 53.1105 53.3776 53.6485 54.5430 55.0967 56.4210 57.2469 60.9571 64.9616 66.1560 66.8654 67.0728 67.5279 68.0640 68.7685 69.4397 69.7600 70.4024 71.8450 72.5273 72.6702 73.1903 73.6839 74.6537 74.8529 76.0625 77.6073 81.0902 83.1632 87.8892 88.9265 89.0992 270.3878 687.0191 688.0776 691.1200 692.0085 693.2342 695.6311 697.2890 699.2248 890.3197 891.4594 899.2144 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701761 -0.394627 -0.401725 -0.410687 -0.821497 0.521516 0.527110 0.475784 0.473510 -0.947442 0.469214 -0.932043 0.462391 0.470764 0.466131 -0.886828 0.477631 -0.865271 0.472927 -0.899902 0.460433 0.460925 -0.867317 0.482723 0.479011 -0.906742 0.463041 0.469209 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2982 9.3946 9.4017 9.4107 8.8215 0.4785 0.4729 0.5242 0.5265 8.9474 0.5308 8.9320 0.5376 0.5292 0.5339 8.8868 0.5224 8.8653 0.5271 8.8999 0.5396 0.5391 8.8673 0.5173 0.5210 8.9067 0.5370 0.5308 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7018 -0.3946 -0.4017 -0.4107 -0.8215 0.5215 0.5271 0.4758 0.4735 -0.9474 0.4692 -0.9320 0.4624 0.4708 0.4661 -0.8868 0.4776 -0.8653 0.4729 -0.8999 0.4604 0.4609 -0.8673 0.4827 0.4790 -0.9067 0.4630 0.4692 3.6683 1.0021 0.9970 0.9959 1.8039 0.7493 0.7384 0.7586 0.7623 1.6193 0.8083 1.6397 0.8137 0.8031 0.8060 1.7098 0.7910 1.6931 0.7619 1.6504 0.7813 0.8053 1.7280 0.7531 0.7745 1.6440 0.7695 0.8009 3.6683 1.0021 0.9970 0.9959 1.8039 0.7493 0.7384 0.7586 0.7623 1.6193 0.8083 1.6397 0.8137 0.8031 0.8060 1.7098 0.7910 1.6931 0.7619 1.6504 0.7813 0.8053 1.7280 0.7531 0.7745 1.6440 0.7695 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 0.9655 0.9407 0.8945 0.7910 0.4891 0.4648 0.2541 0.2688 0.7574 0.7579 0.6361 0.6508 0.1704 0.6570 0.6687 0.1564 0.1514 0.1355 0.6556 0.1250 0.1316 0.7599 0.7614 0.6981 0.1066 0.7517 0.7088 0.7712 0.6749 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 27 16 22 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011394482 -934.230413977838 1.57236 -0.75070 0.82167 21.01461 -17.40529 3.60932 0.88718 -3.39949 -2.51230 4.47370 11.37124 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0545,-1.752,-.0422;-1.0415,-2.7246,.0555;1.2103,-2.3361,-.094;-.2648,-.9893,-1.2072;-.1312,-.8957,1.1694;.6774,-.2644,1.3575;-1.0352,-.3449,1.2812;1.5484,3.5392,.0362;-3.6464,-1.5084,-.5965;-2.2297,.3809,1.4104;-2.0332,1.3214,1.1726;1.784,.6498,1.6418;2.5293,.3119,1.0937;-2.8265,.0511,.6974;1.522,1.4786,1.1879;.9953,2.7511,.0241;1.2586,2.2571,-.781;-3.7698,-.5536,-.6336;-3.2566,-.2853,-1.4032;3.6477,-.2386,-.1701;3.3872,-1.1635,-.2298;3.1528,.1878,-.8927;1.8308,1.0384,-1.9489;1.9689,1.2609,-2.8754;1.1285,.3757,-1.9451;-1.6619,2.9308,.7519;-1.632,3.4165,1.5823;-.732,2.9079,.45; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 934.3401772740 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 1.923e-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 0.016 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0545,-1.752,-.0422;-1.0415,-2.7246,.0555;1.2103,-2.3361,-.094;-.2648,-.9893,-1.2072;-.1312,-.8957,1.1694;.6774,-.2644,1.3575;-1.0352,-.3449,1.2812;1.5484,3.5392,.0362;-3.6464,-1.5084,-.5965;-2.2297,.3809,1.4104;-2.0332,1.3214,1.1726;1.784,.6498,1.6418;2.5293,.3119,1.0937;-2.8265,.0511,.6974;1.522,1.4786,1.1879;.9953,2.7511,.0241;1.2586,2.2571,-.781;-3.7698,-.5536,-.6336;-3.2566,-.2853,-1.4032;3.6477,-.2386,-.1701;3.3872,-1.1635,-.2298;3.1528,.1878,-.8927;1.8308,1.0384,-1.9489;1.9689,1.2609,-2.8754;1.1285,.3757,-1.9451;-1.6619,2.9308,.7519;-1.632,3.4165,1.5823;-.732,2.9079,.45; 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 1988 GEPOL Volume 1271.2906 GEPOL Surface-area 940.0945 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31362689 934.34017727 -1868.65380416 -3156.99289991 1288.33909575 -0.08303764 -1862.81828154 928.50465465 2.00625627 56.000079603986 56.000079603986 112.000159207973 -59.250535931509 -5.081970015750 -64.332505947259 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6883 -681.5876 -681.5258 -530.8785 -530.8112 -530.6014 -530.5602 -530.3087 -530.2713 -530.2412 -530.2037 -192.1690 -35.6125 -34.3053 -34.2885 -31.2401 -30.8451 -30.6300 -30.4628 -30.3789 -30.1972 -29.8924 -29.7700 -17.6025 -17.1554 -16.6175 -16.2906 -16.1697 -16.1021 -16.0439 -15.9986 -15.9434 -15.8484 -15.2506 -14.9397 -13.4901 -13.3785 -13.0458 -12.9605 -12.7790 -12.6609 -12.5425 -12.4204 -12.2071 -12.0905 -11.8251 -11.6447 -11.4980 -11.2380 -10.5715 -10.4229 -10.3640 -10.2470 -10.1269 -10.0857 -10.0555 2.7921 3.5077 4.0694 4.6343 5.0651 5.8408 5.9445 6.1813 6.7868 7.1030 7.7781 7.8863 8.0094 8.2548 8.8409 9.0109 9.1265 9.8190 10.3324 10.7070 11.8050 12.9330 14.0736 14.8850 21.6006 22.4356 22.5959 22.8577 23.2719 23.4979 23.8085 24.3974 24.7119 25.1249 25.3721 25.8780 26.1548 26.3826 26.5564 26.7715 26.9934 27.5547 27.8192 28.0883 28.5877 29.0493 29.1935 29.8388 29.9521 30.1614 30.7048 30.7363 30.8479 31.2029 31.5156 31.9794 32.1243 32.3992 32.6402 32.7246 32.8538 33.1909 33.4616 33.7329 33.9557 34.3542 34.5052 34.7046 35.1602 35.8612 36.3486 36.6942 36.9156 37.5989 37.6228 38.2045 38.8276 39.0755 40.7640 41.5957 42.4211 45.1293 46.1085 46.4117 47.1250 47.4747 47.6923 47.8105 47.8662 48.0461 48.1120 48.1749 48.1783 48.2728 48.3421 48.3810 48.4409 48.4537 48.5792 48.6570 48.6912 48.8743 48.9457 48.9803 49.2572 49.4341 50.1437 50.8873 51.4551 51.8720 52.2023 52.7668 53.1235 53.3921 53.7234 54.5662 55.0836 56.4116 57.3360 60.9787 64.9945 66.1130 66.9022 67.0949 67.5389 68.0516 68.7868 69.4297 69.7610 70.3866 71.8441 72.5675 72.6554 73.2119 73.6919 74.6387 74.8207 76.0651 77.6271 81.0845 83.2378 87.9361 88.9516 89.0651 270.4042 687.0033 688.0873 691.1128 692.0095 693.2376 695.6218 697.2573 699.2310 890.3200 891.4838 899.2517 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700533 -0.394903 -0.401123 -0.411038 -0.821407 0.521488 0.527653 0.475643 0.473535 -0.947147 0.469416 -0.931654 0.462379 0.471296 0.465949 -0.886580 0.477499 -0.865335 0.472820 -0.900248 0.460238 0.460843 -0.866856 0.482840 0.478916 -0.906706 0.463027 0.468922 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2995 9.3949 9.4011 9.4110 8.8214 0.4785 0.4723 0.5244 0.5265 8.9471 0.5306 8.9317 0.5376 0.5287 0.5341 8.8866 0.5225 8.8653 0.5272 8.9002 0.5398 0.5392 8.8669 0.5172 0.5211 8.9067 0.5370 0.5311 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7005 -0.3949 -0.4011 -0.4110 -0.8214 0.5215 0.5277 0.4756 0.4735 -0.9471 0.4694 -0.9317 0.4624 0.4713 0.4659 -0.8866 0.4775 -0.8653 0.4728 -0.9002 0.4602 0.4608 -0.8669 0.4828 0.4789 -0.9067 0.4630 0.4689 3.6701 1.0017 0.9981 0.9952 1.8040 0.7495 0.7374 0.7588 0.7624 1.6196 0.8081 1.6402 0.8137 0.8028 0.8061 1.7100 0.7910 1.6931 0.7622 1.6498 0.7816 0.8055 1.7285 0.7530 0.7743 1.6439 0.7695 0.8012 3.6701 1.0017 0.9981 0.9952 1.8040 0.7495 0.7374 0.7588 0.7624 1.6196 0.8081 1.6402 0.8137 0.8028 0.8061 1.7100 0.7910 1.6931 0.7622 1.6498 0.7816 0.8055 1.7285 0.7530 0.7743 1.6439 0.7695 0.8012 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9651 0.9412 0.8943 0.7918 0.4898 0.4636 0.2535 0.2691 0.7575 0.7578 0.6360 0.6503 0.1702 0.6574 0.6696 0.1559 0.1513 0.1348 0.6562 0.1253 0.1310 0.7597 0.7613 0.6978 0.1070 0.7516 0.7097 0.7712 0.6750 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 27 16 22 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011403713 -934.230478372840 1.63785 -0.82739 0.81046 20.99445 -17.38661 3.60784 0.69341 -3.22243 -2.52902 4.47988 11.38694 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0625,-1.7506,-.0184;-1.0446,-2.7269,.0933;1.2009,-2.3316,-.0812;-.2938,-.9901,-1.1804;-.1297,-.8889,1.1918;.6828,-.2617,1.3714;-1.0341,-.3335,1.2915;1.553,3.5453,.051;-3.6288,-1.5187,-.6177;-2.2297,.3853,1.3927;-2.0318,1.3268,1.1593;1.8042,.643,1.6442;2.5381,.3007,1.0837;-2.8126,.0532,.6707;1.5424,1.4764,1.1985;1.0037,2.7549,.0461;1.2547,2.264,-.7643;-3.7417,-.5633,-.6705;-3.2128,-.3084,-1.4336;3.6376,-.2499,-.1982;3.3721,-1.1731,-.259;3.136,.1844,-.9111;1.8075,1.0454,-1.946;1.9345,1.2698,-2.8739;1.106,.3814,-1.9345;-1.6597,2.9368,.7486;-1.6393,3.4176,1.582;-.7265,2.9144,.4562; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.1162400560 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 1.922e-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 0.022 sec Total time needed 0.036 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0625,-1.7506,-.0184;-1.0446,-2.7269,.0933;1.2009,-2.3316,-.0812;-.2938,-.9901,-1.1804;-.1297,-.8889,1.1918;.6828,-.2617,1.3714;-1.0341,-.3335,1.2915;1.553,3.5453,.051;-3.6288,-1.5187,-.6177;-2.2297,.3853,1.3927;-2.0318,1.3268,1.1593;1.8042,.643,1.6442;2.5381,.3007,1.0837;-2.8126,.0532,.6707;1.5424,1.4764,1.1985;1.0037,2.7549,.0461;1.2547,2.264,-.7643;-3.7417,-.5633,-.6705;-3.2128,-.3084,-1.4336;3.6376,-.2499,-.1982;3.3721,-1.1731,-.259;3.136,.1844,-.9111;1.8075,1.0454,-1.946;1.9345,1.2698,-2.8739;1.106,.3814,-1.9345;-1.6597,2.9368,.7486;-1.6393,3.4176,1.582;-.7265,2.9144,.4562; 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 1988 GEPOL Volume 1271.9190 GEPOL Surface-area 939.8464 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31373725 935.11624006 -1869.42997731 -3158.53879952 1289.10882221 -0.08296662 -1862.82332570 928.50958844 2.00625104 56.000088582247 56.000088582247 112.000177164495 -59.251081258250 -5.082023963473 -64.333105221723 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 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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 -681.6862 -681.6012 -681.5168 -530.8730 -530.8174 -530.5983 -530.5620 -530.3033 -530.2647 -530.2498 -530.2043 -192.1626 -35.6190 -34.3240 -34.2802 -31.2347 -30.8444 -30.6262 -30.4664 -30.3778 -30.1981 -29.8921 -29.7739 -17.5840 -17.1660 -16.6171 -16.2941 -16.1797 -16.1196 -16.0410 -16.0024 -15.9480 -15.8453 -15.2548 -14.9474 -13.4922 -13.3761 -13.0469 -12.9584 -12.7791 -12.6553 -12.5413 -12.4211 -12.2085 -12.0871 -11.8249 -11.6465 -11.4988 -11.2355 -10.5732 -10.4227 -10.3645 -10.2429 -10.1314 -10.0853 -10.0549 2.7876 3.5215 4.0667 4.6379 5.0611 5.8405 5.9349 6.1861 6.7842 7.1004 7.7776 7.8953 8.0135 8.2778 8.8425 9.0139 9.1243 9.8148 10.3668 10.6969 11.7857 12.9685 14.0702 14.9075 21.5887 22.4728 22.6052 22.8607 23.2775 23.5012 23.8069 24.4079 24.6985 25.1173 25.3611 25.8666 26.1478 26.3843 26.5664 26.7764 26.9849 27.5381 27.7899 28.0805 28.5822 29.0825 29.1845 29.8205 29.9523 30.1536 30.6799 30.7239 30.8427 31.1878 31.5047 31.9551 32.1017 32.4037 32.6264 32.7554 32.8422 33.2177 33.5027 33.7794 33.9769 34.3674 34.5302 34.7015 35.2311 35.8755 36.2966 36.6907 36.9348 37.5911 37.6587 38.2207 38.8263 39.0702 40.7280 41.5958 42.3918 45.1468 46.0689 46.4190 47.1292 47.4619 47.6997 47.8209 47.8695 48.0470 48.0998 48.1801 48.1942 48.2592 48.3387 48.3908 48.4382 48.4661 48.6135 48.6622 48.6848 48.8852 48.9603 48.9914 49.2665 49.4529 50.1248 50.9025 51.4705 51.8850 52.1717 52.7977 53.1228 53.4058 53.8255 54.5872 55.0767 56.4013 57.4346 60.9377 65.0156 66.0449 66.9376 67.1443 67.5546 68.0440 68.7948 69.4298 69.7755 70.3812 71.8408 72.5677 72.6303 73.2346 73.6852 74.6281 74.8284 76.0817 77.6195 81.0423 83.2950 88.0211 88.9896 89.0458 270.4113 686.9833 688.0920 691.1041 692.0018 693.2483 695.6266 697.2436 699.2476 890.3362 891.5296 899.3208 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699382 -0.395142 -0.399180 -0.411114 -0.822557 0.521211 0.528016 0.475769 0.473480 -0.946842 0.469854 -0.931771 0.462227 0.471572 0.465844 -0.886142 0.477471 -0.865653 0.472586 -0.900603 0.460155 0.460840 -0.866391 0.482981 0.478804 -0.906776 0.463103 0.468875 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3006 9.3951 9.3992 9.4111 8.8226 0.4788 0.4720 0.5242 0.5265 8.9468 0.5301 8.9318 0.5378 0.5284 0.5342 8.8861 0.5225 8.8657 0.5274 8.9006 0.5398 0.5392 8.8664 0.5170 0.5212 8.9068 0.5369 0.5311 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6994 -0.3951 -0.3992 -0.4111 -0.8226 0.5212 0.5280 0.4758 0.4735 -0.9468 0.4699 -0.9318 0.4622 0.4716 0.4658 -0.8861 0.4775 -0.8657 0.4726 -0.9006 0.4602 0.4608 -0.8664 0.4830 0.4788 -0.9068 0.4631 0.4689 3.6719 1.0013 1.0010 0.9949 1.8030 0.7501 0.7364 0.7587 0.7625 1.6197 0.8079 1.6398 0.8139 0.8026 0.8061 1.7108 0.7909 1.6926 0.7629 1.6492 0.7819 0.8056 1.7290 0.7528 0.7740 1.6440 0.7694 0.8014 3.6719 1.0013 1.0010 0.9949 1.8030 0.7501 0.7364 0.7587 0.7625 1.6197 0.8079 1.6398 0.8139 0.8026 0.8061 1.7108 0.7909 1.6926 0.7629 1.6492 0.7819 0.8056 1.7290 0.7528 0.7740 1.6440 0.7694 0.8014 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9649 0.9437 0.8943 0.7902 0.4913 0.4626 0.2525 0.2694 0.7574 0.7578 0.6350 0.6506 0.1710 0.6577 0.6700 0.1557 0.1506 0.1345 0.6569 0.1260 0.1303 0.7593 0.7611 0.6975 0.1074 0.7514 0.7109 0.7711 0.6745 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 27 16 22 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011419325 -934.230509405032 1.72695 -0.92059 0.80636 20.98710 -17.37292 3.61418 0.48286 -3.02845 -2.54559 4.49361 11.42185 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0646,-1.7526,-.0172;-1.045,-2.7304,.0935;1.198,-2.3312,-.0808;-.2986,-.9905,-1.1765;-.1327,-.892,1.1967;.6807,-.2659,1.3736;-1.0347,-.3311,1.2913;1.5512,3.5455,.0583;-3.6201,-1.5202,-.6168;-2.2272,.3909,1.3904;-2.0299,1.3325,1.1552;1.8038,.6407,1.6408;2.5369,.2986,1.0798;-2.8104,.057,.6711;1.5418,1.4743,1.1957;1.0038,2.754,.0509;1.2539,2.2657,-.761;-3.7372,-.5663,-.6762;-3.2014,-.3127,-1.4347;3.6367,-.249,-.2008;3.3722,-1.1724,-.2627;3.1366,.1864,-.9135;1.8047,1.046,-1.9447;1.9237,1.2708,-2.8737;1.1047,.3805,-1.9278;-1.6574,2.9384,.7463;-1.6397,3.4197,1.5793;-.7236,2.9159,.4559; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.3653867851 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0646,-1.7526,-.0172;-1.045,-2.7304,.0935;1.198,-2.3312,-.0808;-.2986,-.9905,-1.1765;-.1327,-.892,1.1967;.6807,-.2659,1.3736;-1.0347,-.3311,1.2913;1.5512,3.5455,.0583;-3.6201,-1.5202,-.6168;-2.2272,.3909,1.3904;-2.0299,1.3325,1.1552;1.8038,.6407,1.6408;2.5369,.2986,1.0798;-2.8104,.057,.6711;1.5418,1.4743,1.1957;1.0038,2.754,.0509;1.2539,2.2657,-.761;-3.7372,-.5663,-.6762;-3.2014,-.3127,-1.4347;3.6367,-.249,-.2008;3.3722,-1.1724,-.2627;3.1366,.1864,-.9135;1.8047,1.046,-1.9447;1.9237,1.2708,-2.8737;1.1047,.3805,-1.9278;-1.6574,2.9384,.7463;-1.6397,3.4197,1.5793;-.7236,2.9159,.4559; 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 1988 GEPOL Volume 1271.6228 GEPOL Surface-area 939.2769 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31381976 935.36538679 -1869.67920655 -3159.01871262 1289.33950608 -0.08291934 -1862.83373907 928.51991931 2.00623993 56.000086137626 56.000086137626 112.000172275253 -59.252208137520 -5.082171138515 -64.334379276035 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6905 -681.6168 -681.5151 -530.8626 -530.8139 -530.5955 -530.5718 -530.2905 -530.2672 -530.2627 -530.2032 -192.1652 -35.6317 -34.3400 -34.2834 -31.2282 -30.8449 -30.6252 -30.4728 -30.3792 -30.2026 -29.8914 -29.7751 -17.5755 -17.1586 -16.6192 -16.3011 -16.1824 -16.1275 -16.0470 -16.0095 -15.9493 -15.8493 -15.2615 -14.9581 -13.4978 -13.3771 -13.0500 -12.9621 -12.7820 -12.6546 -12.5427 -12.4253 -12.2110 -12.0873 -11.8288 -11.6444 -11.5024 -11.2370 -10.5719 -10.4250 -10.3661 -10.2380 -10.1362 -10.0859 -10.0537 2.7879 3.5238 4.0683 4.6403 5.0639 5.8408 5.9331 6.1903 6.7927 7.1005 7.7782 7.9011 8.0149 8.2869 8.8441 9.0246 9.1462 9.8206 10.3759 10.7090 11.7486 12.9951 14.0755 14.9287 21.5889 22.4783 22.6083 22.8600 23.2760 23.5020 23.8039 24.4059 24.6979 25.1153 25.3567 25.8686 26.1455 26.3787 26.5703 26.7750 26.9824 27.5304 27.7849 28.0751 28.5836 29.0817 29.1898 29.8255 29.9533 30.1490 30.6795 30.7176 30.8480 31.1872 31.4961 31.9581 32.1089 32.4087 32.6299 32.7623 32.8413 33.2268 33.5040 33.7852 33.9824 34.3677 34.5352 34.7056 35.2565 35.8936 36.3053 36.6973 36.9454 37.5860 37.6766 38.2289 38.8331 39.0374 40.7355 41.5935 42.3832 45.1425 46.0830 46.4224 47.1374 47.4581 47.7044 47.8190 47.8739 48.0492 48.0956 48.1844 48.2005 48.2548 48.3400 48.3925 48.4299 48.4701 48.6176 48.6654 48.6825 48.8935 48.9819 49.0082 49.2706 49.4579 50.1270 50.9160 51.4788 51.8890 52.1658 52.8008 53.1132 53.4055 53.8419 54.5741 55.0764 56.4008 57.4351 60.8744 65.0299 66.0450 66.9549 67.1630 67.5623 68.0576 68.7972 69.4487 69.8041 70.4053 71.8310 72.5792 72.6285 73.2496 73.6891 74.6604 74.8888 76.0946 77.5979 81.0237 83.2792 88.0632 89.0106 89.0679 270.4063 686.9891 688.0980 691.1049 692.0033 693.2576 695.6464 697.2504 699.2626 890.3566 891.5523 899.3541 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698886 -0.394908 -0.397891 -0.410456 -0.823471 0.520958 0.527858 0.476057 0.473315 -0.947002 0.470269 -0.932369 0.462134 0.471391 0.465869 -0.886005 0.477666 -0.865987 0.472399 -0.900640 0.460286 0.460926 -0.866395 0.482934 0.478725 -0.906869 0.463162 0.469155 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3011 9.3949 9.3979 9.4105 8.8235 0.4790 0.4721 0.5239 0.5267 8.9470 0.5297 8.9324 0.5379 0.5286 0.5341 8.8860 0.5223 8.8660 0.5276 8.9006 0.5397 0.5391 8.8664 0.5171 0.5213 8.9069 0.5368 0.5308 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6989 -0.3949 -0.3979 -0.4105 -0.8235 0.5210 0.5279 0.4761 0.4733 -0.9470 0.4703 -0.9324 0.4621 0.4714 0.4659 -0.8860 0.4777 -0.8660 0.4724 -0.9006 0.4603 0.4609 -0.8664 0.4829 0.4787 -0.9069 0.4632 0.4692 3.6726 1.0016 1.0027 0.9958 1.8023 0.7504 0.7365 0.7584 0.7627 1.6193 0.8075 1.6389 0.8140 0.8029 0.8061 1.7113 0.7907 1.6919 0.7632 1.6492 0.7817 0.8055 1.7289 0.7529 0.7740 1.6441 0.7694 0.8011 3.6726 1.0016 1.0027 0.9958 1.8023 0.7504 0.7365 0.7584 0.7627 1.6193 0.8075 1.6389 0.8140 0.8029 0.8061 1.7113 0.7907 1.6919 0.7632 1.6492 0.7817 0.8055 1.7289 0.7529 0.7740 1.6441 0.7694 0.8011 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9651 0.9456 0.8949 0.7879 0.4924 0.4628 0.2517 0.2693 0.7571 0.7579 0.6338 0.6516 0.1718 0.6577 0.6696 0.1558 0.1499 0.1349 0.6567 0.1264 0.1302 0.7594 0.7611 0.6974 0.1074 0.7515 0.7110 0.7710 0.6737 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 27 16 22 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011427572 -934.230536143373 1.75065 -0.93439 0.81625 21.00270 -17.38081 3.62190 0.47670 -3.01717 -2.54048 4.49871 11.43482 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0706,-1.7562,-.0105;-1.0486,-2.7363,.1057;1.1928,-2.3303,-.0813;-.3118,-.9947,-1.1679;-.1357,-.8949,1.2067;.6795,-.2705,1.3765;-1.0349,-.3272,1.2973;1.5511,3.5473,.0695;-3.6074,-1.5273,-.6229;-2.2231,.4027,1.3854;-2.0231,1.3441,1.1488;1.8089,.6351,1.6393;2.5385,.294,1.0731;-2.8004,.0662,.6624;1.5457,1.4706,1.198;1.0055,2.7538,.0647;1.2485,2.2675,-.7508;-3.7207,-.573,-.6906;-3.1785,-.3287,-1.4487;3.6373,-.2495,-.2122;3.3701,-1.1725,-.2728;3.131,.1877,-.9199;1.7911,1.0475,-1.9402;1.9058,1.2738,-2.8694;1.0897,.3836,-1.9216;-1.6544,2.9439,.7413;-1.6425,3.4241,1.5752;-.7183,2.9218,.4569; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.5969265628 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 1.926e-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 0.024 sec Total time needed 0.054 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0706,-1.7562,-.0105;-1.0486,-2.7363,.1057;1.1928,-2.3303,-.0813;-.3118,-.9947,-1.1679;-.1357,-.8949,1.2067;.6795,-.2705,1.3765;-1.0349,-.3272,1.2973;1.5511,3.5473,.0695;-3.6074,-1.5273,-.6229;-2.2231,.4027,1.3854;-2.0231,1.3441,1.1488;1.8089,.6351,1.6393;2.5385,.294,1.0731;-2.8004,.0662,.6624;1.5457,1.4706,1.198;1.0055,2.7538,.0647;1.2485,2.2675,-.7508;-3.7207,-.573,-.6906;-3.1785,-.3287,-1.4487;3.6373,-.2495,-.2122;3.3701,-1.1725,-.2728;3.131,.1877,-.9199;1.7911,1.0475,-1.9402;1.9058,1.2738,-2.8694;1.0897,.3836,-1.9216;-1.6544,2.9439,.7413;-1.6425,3.4241,1.5752;-.7183,2.9218,.4569; 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 1991 GEPOL Volume 1271.8611 GEPOL Surface-area 938.6761 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31388493 935.59692656 -1869.91081150 -3159.46999246 1289.55918097 -0.08302821 -1862.82362707 928.50974214 2.00625103 56.000080463611 56.000080463611 112.000160927223 -59.250743999887 -5.082067827342 -64.332811827229 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6954 -681.6229 -681.5175 -530.8727 -530.8163 -530.5944 -530.5830 -530.2826 -530.2695 -530.2625 -530.2055 -192.1731 -35.6386 -34.3488 -34.2869 -31.2206 -30.8463 -30.6108 -30.4788 -30.3735 -30.2015 -29.8850 -29.7685 -17.5650 -17.1491 -16.6188 -16.3047 -16.1664 -16.1211 -16.0469 -16.0066 -15.9451 -15.8488 -15.2629 -14.9652 -13.5019 -13.3783 -13.0530 -12.9651 -12.7867 -12.6523 -12.5440 -12.4263 -12.2125 -12.0868 -11.8310 -11.6429 -11.5068 -11.2431 -10.5734 -10.4251 -10.3648 -10.2323 -10.1351 -10.0854 -10.0520 2.7841 3.5257 4.0667 4.6373 5.0614 5.8315 5.9241 6.1944 6.7917 7.0920 7.7770 7.9000 8.0084 8.2922 8.8379 9.0250 9.1557 9.8266 10.3796 10.7081 11.6969 13.0039 14.0676 14.9326 21.5928 22.4960 22.6055 22.8529 23.2681 23.5001 23.7991 24.4037 24.6868 25.1087 25.3485 25.8720 26.1400 26.3723 26.5766 26.7749 26.9845 27.5109 27.7783 28.0730 28.5885 29.1084 29.1878 29.8287 29.9468 30.1338 30.6654 30.7102 30.8514 31.1790 31.4872 31.9597 32.1098 32.4103 32.6276 32.7663 32.8413 33.2363 33.5114 33.8039 33.9829 34.3666 34.5547 34.7110 35.2991 35.9074 36.2872 36.6921 36.9561 37.5709 37.6926 38.2359 38.8368 39.0176 40.7230 41.5863 42.3575 45.1194 46.1001 46.3821 47.1459 47.4534 47.7053 47.8216 47.8761 48.0475 48.0903 48.1835 48.2013 48.2478 48.3510 48.3911 48.4252 48.4774 48.6211 48.6705 48.6830 48.8997 48.9888 49.0278 49.2797 49.4642 50.1153 50.9242 51.4756 51.8846 52.1352 52.7974 53.0974 53.4055 53.8582 54.5621 55.0814 56.4066 57.4440 60.7842 65.0239 66.0195 66.9536 67.1752 67.5642 68.0628 68.7820 69.4537 69.7999 70.4045 71.8154 72.5402 72.6104 73.2296 73.6624 74.6833 74.9164 76.1091 77.5302 80.9418 83.2374 88.0866 89.0046 89.0785 270.3730 686.9791 688.0949 691.0984 691.9885 693.2704 695.6672 697.2601 699.2480 890.3766 891.5553 899.3746 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699831 -0.395131 -0.396888 -0.409932 -0.824948 0.520665 0.527564 0.476481 0.473085 -0.947015 0.470602 -0.932876 0.461691 0.471116 0.465902 -0.885624 0.477917 -0.866164 0.472060 -0.900686 0.460227 0.460916 -0.866203 0.482921 0.478733 -0.907112 0.463282 0.469585 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3002 9.3951 9.3969 9.4099 8.8249 0.4793 0.4724 0.5235 0.5269 8.9470 0.5294 8.9329 0.5383 0.5289 0.5341 8.8856 0.5221 8.8662 0.5279 8.9007 0.5398 0.5391 8.8662 0.5171 0.5213 8.9071 0.5367 0.5304 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6998 -0.3951 -0.3969 -0.4099 -0.8249 0.5207 0.5276 0.4765 0.4731 -0.9470 0.4706 -0.9329 0.4617 0.4711 0.4659 -0.8856 0.4779 -0.8662 0.4721 -0.9007 0.4602 0.4609 -0.8662 0.4829 0.4787 -0.9071 0.4633 0.4696 3.6715 1.0015 1.0042 0.9965 1.8011 0.7509 0.7367 0.7581 0.7630 1.6192 0.8073 1.6380 0.8144 0.8029 0.8060 1.7125 0.7903 1.6913 0.7637 1.6490 0.7817 0.8055 1.7291 0.7529 0.7739 1.6444 0.7693 0.8008 3.6715 1.0015 1.0042 0.9965 1.8011 0.7509 0.7367 0.7581 0.7630 1.6192 0.8073 1.6380 0.8144 0.8029 0.8060 1.7125 0.7903 1.6913 0.7637 1.6490 0.7817 0.8055 1.7291 0.7529 0.7739 1.6444 0.7693 0.8008 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9648 0.9471 0.8955 0.7846 0.4941 0.4629 0.2506 0.2696 0.7567 0.7580 0.6319 0.6529 0.1735 0.6582 0.6693 0.1557 0.1486 0.1352 0.6566 0.1277 0.1300 0.7595 0.7613 0.6974 0.1075 0.7515 0.7114 0.7708 0.6722 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 27 16 22 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011436575 -934.230550128637 1.80077 -0.98690 0.81386 21.03151 -17.39966 3.63185 0.41943 -2.96784 -2.54840 4.51077 11.46547 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0706,-1.7562,-.0105;-1.0486,-2.7363,.1057;1.1928,-2.3303,-.0813;-.3118,-.9947,-1.1679;-.1357,-.8949,1.2067;.6795,-.2705,1.3765;-1.0349,-.3272,1.2973;1.5511,3.5473,.0695;-3.6074,-1.5273,-.6229;-2.2231,.4027,1.3854;-2.0231,1.3441,1.1488;1.8089,.6351,1.6393;2.5385,.294,1.0731;-2.8004,.0662,.6624;1.5457,1.4706,1.198;1.0055,2.7538,.0647;1.2485,2.2675,-.7508;-3.7207,-.573,-.6906;-3.1785,-.3287,-1.4487;3.6373,-.2495,-.2122;3.3701,-1.1725,-.2728;3.131,.1877,-.9199;1.7911,1.0475,-1.9402;1.9058,1.2738,-2.8694;1.0897,.3836,-1.9216;-1.6544,2.9439,.7413;-1.6425,3.4241,1.5752;-.7183,2.9218,.4569; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 935.5969265628 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 1.926e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-.0706,-1.7562,-.0105;-1.0486,-2.7363,.1057;1.1928,-2.3303,-.0813;-.3118,-.9947,-1.1679;-.1357,-.8949,1.2067;.6795,-.2705,1.3765;-1.0349,-.3272,1.2973;1.5511,3.5473,.0695;-3.6074,-1.5273,-.6229;-2.2231,.4027,1.3854;-2.0231,1.3441,1.1488;1.8089,.6351,1.6393;2.5385,.294,1.0731;-2.8004,.0662,.6624;1.5457,1.4706,1.198;1.0055,2.7538,.0647;1.2485,2.2675,-.7508;-3.7207,-.573,-.6906;-3.1785,-.3287,-1.4487;3.6373,-.2495,-.2122;3.3701,-1.1725,-.2728;3.131,.1877,-.9199;1.7911,1.0475,-1.9402;1.9058,1.2738,-2.8694;1.0897,.3836,-1.9216;-1.6544,2.9439,.7413;-1.6425,3.4241,1.5752;-.7183,2.9218,.4569; 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 1991 GEPOL Volume 1271.8611 GEPOL Surface-area 938.6761 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31384220 935.59692656 -1869.91076876 -3159.46762384 1289.55685508 -0.08302590 -1862.82086307 928.50702087 2.00625393 56.000080468552 56.000080468552 112.000160937103 -59.250664966008 -5.082065050429 -64.332730016437 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6969 -681.6240 -681.5172 -530.8683 -530.8175 -530.5883 -530.5809 -530.2787 -530.2626 -530.2586 -530.2034 -192.1725 -35.6389 -34.3493 -34.2870 -31.2193 -30.8462 -30.6089 -30.4784 -30.3719 -30.1999 -29.8837 -29.7671 -17.5645 -17.1482 -16.6188 -16.3043 -16.1648 -16.1199 -16.0464 -16.0054 -15.9440 -15.8481 -15.2630 -14.9653 -13.5012 -13.3778 -13.0527 -12.9650 -12.7863 -12.6513 -12.5434 -12.4249 -12.2119 -12.0866 -11.8307 -11.6420 -11.5071 -11.2422 -10.5736 -10.4240 -10.3631 -10.2308 -10.1338 -10.0838 -10.0505 2.7844 3.5262 4.0669 4.6377 5.0616 5.8321 5.9244 6.1945 6.7923 7.0923 7.7772 7.9005 8.0088 8.2925 8.8384 9.0252 9.1564 9.8272 10.3802 10.7084 11.6975 13.0042 14.0678 14.9327 21.5932 22.4965 22.6061 22.8531 23.2685 23.5004 23.7996 24.4045 24.6876 25.1093 25.3494 25.8725 26.1410 26.3727 26.5775 26.7755 26.9852 27.5112 27.7793 28.0739 28.5889 29.1089 29.1886 29.8293 29.9469 30.1341 30.6664 30.7108 30.8518 31.1799 31.4881 31.9601 32.1104 32.4109 32.6281 32.7665 32.8417 33.2366 33.5118 33.8041 33.9832 34.3671 34.5546 34.7113 35.2994 35.9076 36.2875 36.6923 36.9563 37.5714 37.6927 38.2368 38.8373 39.0180 40.7233 41.5865 42.3580 45.1197 46.1000 46.3823 47.1469 47.4543 47.7057 47.8226 47.8768 48.0483 48.0910 48.1836 48.2021 48.2485 48.3524 48.3920 48.4262 48.4784 48.6221 48.6713 48.6839 48.9010 48.9893 49.0283 49.2810 49.4652 50.1162 50.9246 51.4762 51.8847 52.1357 52.7982 53.0982 53.4062 53.8589 54.5627 55.0821 56.4071 57.4445 60.7848 65.0253 66.0195 66.9538 67.1757 67.5651 68.0633 68.7824 69.4541 69.8005 70.4052 71.8164 72.5414 72.6106 73.2309 73.6628 74.6837 74.9173 76.1100 77.5312 80.9427 83.2381 88.0866 89.0047 89.0784 270.3735 686.9809 688.0996 691.1018 691.9899 693.2738 695.6698 697.2635 699.2517 890.3757 891.5549 899.3739 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699843 -0.395133 -0.396900 -0.409948 -0.824896 0.520643 0.527538 0.476475 0.473055 -0.946973 0.470586 -0.932834 0.461659 0.471086 0.465883 -0.885599 0.477911 -0.866084 0.472011 -0.900600 0.460189 0.460882 -0.866222 0.482925 0.478743 -0.907093 0.463277 0.469575 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3002 9.3951 9.3969 9.4099 8.8249 0.4794 0.4725 0.5235 0.5269 8.9470 0.5294 8.9328 0.5383 0.5289 0.5341 8.8856 0.5221 8.8661 0.5280 8.9006 0.5398 0.5391 8.8662 0.5171 0.5213 8.9071 0.5367 0.5304 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6998 -0.3951 -0.3969 -0.4099 -0.8249 0.5206 0.5275 0.4765 0.4731 -0.9470 0.4706 -0.9328 0.4617 0.4711 0.4659 -0.8856 0.4779 -0.8661 0.4720 -0.9006 0.4602 0.4609 -0.8662 0.4829 0.4787 -0.9071 0.4633 0.4696 3.6714 1.0015 1.0042 0.9965 1.8012 0.7509 0.7367 0.7581 0.7630 1.6193 0.8073 1.6380 0.8144 0.8030 0.8060 1.7125 0.7903 1.6913 0.7637 1.6491 0.7817 0.8056 1.7290 0.7529 0.7739 1.6444 0.7693 0.8008 3.6714 1.0015 1.0042 0.9965 1.8012 0.7509 0.7367 0.7581 0.7630 1.6193 0.8073 1.6380 0.8144 0.8030 0.8060 1.7125 0.7903 1.6913 0.7637 1.6491 0.7817 0.8056 1.7290 0.7529 0.7739 1.6444 0.7693 0.8008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9648 0.9471 0.8955 0.7847 0.4942 0.4629 0.2505 0.2696 0.7567 0.7580 0.6319 0.6529 0.1736 0.6582 0.6693 0.1557 0.1486 0.1352 0.6566 0.1277 0.1300 0.7595 0.7613 0.6974 0.1074 0.7515 0.7114 0.7708 0.6722 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 15 27 16 22 17 18 19 20 19 21 21 22 22 23 22 24 25 26 25 27 -0.011436575 -934.230507391879 1.80077 -0.98682 0.81394 21.03151 -17.39961 3.63190 0.41943 -2.96771 -2.54828 4.51076 11.46543