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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2696,-.4445,.6206;-.7076,-1.2194,-.0047;.2224,.8642,.074;.0044,-.3829,1.9907;1.6225,-.945,.3767;-1.3541,1.5754,.1447;2.2093,-.8377,-.8643;5.6191,-.6255,-2.1863;-2.0747,.5922,2.9539;-3.6885,.4999,-1.9621;2.6819,-.7665,-1.8246;2.2327,-.065,-2.3199;-2.2972,1.8019,.3061;-2.472,1.6107,1.3125;3.6778,-.4882,-1.7156;-2.877,1.1448,-.2612;-2.7031,1.2909,2.7326;-2.4221,2.0477,3.2617;5.0918,-.1025,-1.5712;5.393,-.3717,-.6953;-3.691,.2184,-1.0389;-3.2438,-.637,-1.0375;1.7629,-1.8411,.7104; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.1536893088 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.879e-02 Time for diagonalization 0.006 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 0.030 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2696,-.4445,.6206;-.7076,-1.2194,-.0047;.2224,.8642,.074;.0044,-.3829,1.9907;1.6225,-.945,.3767;-1.3541,1.5754,.1447;2.2093,-.8377,-.8643;5.6191,-.6255,-2.1863;-2.0747,.5922,2.9539;-3.6885,.4999,-1.9621;2.6819,-.7665,-1.8246;2.2327,-.065,-2.3199;-2.2972,1.8019,.3061;-2.472,1.6107,1.3125;3.6778,-.4882,-1.7156;-2.877,1.1448,-.2612;-2.7031,1.2909,2.7326;-2.4221,2.0477,3.2617;5.0918,-.1025,-1.5712;5.393,-.3717,-.6953;-3.691,.2184,-1.0389;-3.2438,-.637,-1.0375;1.7629,-1.8411,.7104; 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 1635 GEPOL Volume 1057.9449 GEPOL Surface-area 804.8631 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -782.16179610 649.15368931 -1431.31548541 -2364.32055166 933.00506625 -0.14693063 -1559.39762965 777.23583355 2.00633780 45.999980898801 45.999980898801 91.999961797603 -49.262847991447 -4.186938652109 -53.449786643556 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9862 -681.5720 -681.5227 -532.0489 -532.0362 -531.2490 -531.2084 -531.2042 -530.6726 -192.1426 -35.7069 -34.4814 -34.2417 -32.4840 -32.4135 -31.2040 -31.1009 -30.9961 -30.3834 -17.9192 -17.7172 -17.6192 -17.5723 -17.2382 -16.7546 -16.7117 -16.7001 -16.0514 -15.2529 -15.2000 -13.9582 -13.8258 -13.1805 -13.1345 -12.9372 -12.8524 -12.6343 -12.4757 -12.1640 -12.1506 -11.5644 -11.3357 -11.1648 -11.0865 -10.9187 -10.4717 3.0351 3.3030 3.8009 4.2123 4.7337 5.5276 5.7083 5.8773 5.9862 7.4196 7.8583 7.9739 8.3787 9.2508 9.5449 9.8286 10.5300 12.5002 12.7743 13.1982 14.8426 20.9326 21.0415 21.7667 22.3840 22.5469 23.2786 23.3762 24.0907 24.5216 24.7937 25.5810 25.7535 25.8986 26.0154 26.2770 26.9257 27.5651 27.7268 27.9625 28.6263 29.8525 29.8865 30.7338 30.9775 31.2891 31.3709 31.5969 31.8115 32.0680 32.3373 32.4444 32.8457 32.9679 33.4090 33.7162 33.8619 34.5970 35.1394 35.8302 35.9056 36.3444 36.8008 37.5711 37.9029 38.9098 39.9839 41.0996 42.1366 44.9908 45.8793 46.0576 46.3105 46.3947 46.4664 46.9188 47.2329 47.3232 47.5632 47.6087 47.6509 47.6889 48.0795 48.1423 48.4486 48.6251 48.7610 48.9707 49.1762 49.5565 49.8326 50.1913 51.3640 51.8978 52.2361 52.6414 53.7565 56.4931 62.2827 64.6349 64.7342 65.0331 65.5805 66.2996 67.0182 68.0211 70.5703 71.1743 71.9713 72.0027 72.1779 73.2313 76.6884 76.8855 78.7893 80.2805 82.6861 87.3407 88.8039 89.0245 270.7041 687.3918 688.2006 691.3326 693.5572 697.1936 697.3093 889.9016 890.6004 898.7696 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.707779 -0.401064 -0.421440 -0.401498 -0.773596 0.522013 0.546224 0.491951 0.487472 0.493323 -0.862163 0.517050 -0.876125 0.520262 0.521134 0.520765 -0.856091 0.491571 -0.853065 0.491776 -0.853046 0.490257 0.496512 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2922 9.4011 9.4214 9.4015 8.7736 0.4780 0.4538 0.5080 0.5125 0.5067 8.8622 0.4830 8.8761 0.4797 0.4789 0.4792 8.8561 0.5084 8.8531 0.5082 8.8530 0.5097 0.5035 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7078 -0.4011 -0.4214 -0.4015 -0.7736 0.5220 0.5462 0.4920 0.4875 0.4933 -0.8622 0.5170 -0.8761 0.5203 0.5211 0.5208 -0.8561 0.4916 -0.8531 0.4918 -0.8530 0.4903 0.4965 3.6511 1.0028 0.9842 0.9988 1.8754 0.7513 0.7148 0.7432 0.7564 0.7421 1.7416 0.7220 1.7312 0.7520 0.7514 0.7511 1.7318 0.7438 1.7349 0.7434 1.7359 0.7490 0.7343 3.6511 1.0028 0.9842 0.9988 1.8754 0.7513 0.7148 0.7432 0.7564 0.7421 1.7416 0.7220 1.7312 0.7520 0.7514 0.7511 1.7318 0.7438 1.7349 0.7434 1.7359 0.7490 0.7343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9598 0.8169 0.9451 0.8569 0.1230 0.2527 0.7248 0.6229 0.4547 0.7435 0.7331 0.7423 0.7194 0.5187 0.5215 0.5155 0.2314 0.2312 0.2352 0.7443 0.7437 0.7394 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007419535 -782.100228114389 2.45601 -0.07492 2.38109 3.10215 -3.12535 -0.02319 -6.21581 4.04655 -2.16925 3.22115 8.18751 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2689,-.4468,.6213;-.7044,-1.2243,-.0072;.2187,.8634,.0768;.0022,-.3894,1.9915;1.6242,-.9425,.378;-1.3552,1.5784,.1498;2.2079,-.8376,-.8657;5.6167,-.6313,-2.1862;-2.077,.5934,2.9517;-3.6849,.4955,-1.9625;2.6807,-.7634,-1.826;2.2319,-.0622,-2.3218;-2.2992,1.805,.3074;-2.4792,1.6123,1.3129;3.6759,-.486,-1.7166;-2.8745,1.147,-.2629;-2.7049,1.2936,2.7336;-2.4208,2.0489,3.2629;5.0899,-.1049,-1.5729;5.3913,-.3725,-.6962;-3.6855,.2157,-1.0388;-3.2308,-.6357,-1.0372;1.7647,-1.8377,.7105; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.0857295536 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 1.881e-02 Time for diagonalization 0.018 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 0.033 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2689,-.4468,.6213;-.7044,-1.2243,-.0072;.2187,.8634,.0768;.0022,-.3894,1.9915;1.6242,-.9425,.378;-1.3552,1.5784,.1498;2.2079,-.8376,-.8657;5.6167,-.6313,-2.1862;-2.077,.5934,2.9517;-3.6849,.4955,-1.9625;2.6807,-.7634,-1.826;2.2319,-.0622,-2.3218;-2.2992,1.805,.3074;-2.4792,1.6123,1.3129;3.6759,-.486,-1.7166;-2.8745,1.147,-.2629;-2.7049,1.2936,2.7336;-2.4208,2.0489,3.2629;5.0899,-.1049,-1.5729;5.3913,-.3725,-.6962;-3.6855,.2157,-1.0388;-3.2308,-.6357,-1.0372;1.7647,-1.8377,.7105; 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 1633 GEPOL Volume 1057.9242 GEPOL Surface-area 804.6243 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16180498 649.08572955 -1431.24753454 -2364.17025137 932.92271683 -0.14699266 -1559.39689366 777.23508868 2.00633877 45.999979385114 45.999979385114 91.999958770227 -49.262741702104 -4.186901764920 -53.449643467023 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9876 -681.5777 -681.5342 -532.0477 -532.0412 -531.2458 -531.2111 -531.2028 -530.6615 -192.1472 -35.7050 -34.4826 -34.2460 -32.4844 -32.4179 -31.2052 -31.0965 -30.9973 -30.3873 -17.9183 -17.7204 -17.6190 -17.5806 -17.2369 -16.7493 -16.7044 -16.7005 -16.0512 -15.2538 -15.2000 -13.9598 -13.8273 -13.1832 -13.1375 -12.9389 -12.8546 -12.6358 -12.4767 -12.1682 -12.1528 -11.5692 -11.3364 -11.1646 -11.0854 -10.9180 -10.4725 3.0327 3.3031 3.8011 4.2147 4.7389 5.5278 5.7050 5.8760 5.9820 7.4274 7.8652 7.9741 8.3750 9.2601 9.5447 9.8214 10.5256 12.4987 12.7661 13.1892 14.8291 20.9406 21.0321 21.7585 22.3795 22.5438 23.2661 23.3759 24.0857 24.5236 24.7893 25.5805 25.7573 25.9011 26.0182 26.2762 26.9301 27.5669 27.7337 27.9663 28.6190 29.8473 29.8877 30.7324 30.9696 31.2852 31.3760 31.6090 31.8122 32.0732 32.3506 32.4365 32.8466 32.9674 33.4156 33.7068 33.8681 34.5969 35.1412 35.8224 35.9301 36.3470 36.7925 37.5700 37.8907 38.9242 39.9888 41.0792 42.1472 44.9945 45.8665 46.0471 46.2998 46.3856 46.4597 46.9127 47.2311 47.3238 47.5623 47.6105 47.6498 47.6934 48.0738 48.1395 48.4535 48.6195 48.7562 48.9443 49.1732 49.5437 49.8247 50.1868 51.3638 51.8851 52.2363 52.6354 53.7651 56.4635 62.2552 64.6325 64.7274 65.0279 65.5734 66.3464 67.0158 68.0363 70.5533 71.1606 71.9732 71.9834 72.1765 73.2207 76.7369 76.9005 78.7779 80.2593 82.6756 87.3379 88.7856 89.0049 270.6746 687.3968 688.2002 691.3292 693.5688 697.1878 697.3028 889.8841 890.5922 898.7514 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.708500 -0.401042 -0.421706 -0.401603 -0.773610 0.521943 0.546288 0.491994 0.487486 0.493267 -0.862217 0.517093 -0.876051 0.520221 0.521070 0.520654 -0.856060 0.491622 -0.853049 0.491764 -0.853065 0.490154 0.496347 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2915 9.4010 9.4217 9.4016 8.7736 0.4781 0.4537 0.5080 0.5125 0.5067 8.8622 0.4829 8.8761 0.4798 0.4789 0.4793 8.8561 0.5084 8.8530 0.5082 8.8531 0.5098 0.5037 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7085 -0.4010 -0.4217 -0.4016 -0.7736 0.5219 0.5463 0.4920 0.4875 0.4933 -0.8622 0.5171 -0.8761 0.5202 0.5211 0.5207 -0.8561 0.4916 -0.8530 0.4918 -0.8531 0.4902 0.4963 3.6501 1.0030 0.9840 0.9987 1.8756 0.7514 0.7148 0.7432 0.7564 0.7421 1.7414 0.7220 1.7314 0.7520 0.7515 0.7512 1.7318 0.7437 1.7349 0.7434 1.7359 0.7491 0.7344 3.6501 1.0030 0.9840 0.9987 1.8756 0.7514 0.7148 0.7432 0.7564 0.7421 1.7414 0.7220 1.7314 0.7520 0.7515 0.7512 1.7318 0.7437 1.7349 0.7434 1.7359 0.7491 0.7344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9597 0.8165 0.9450 0.8567 0.1231 0.2528 0.7250 0.6229 0.4545 0.7435 0.7331 0.7424 0.7193 0.5187 0.5215 0.5158 0.2315 0.2312 0.2352 0.7443 0.7437 0.7394 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007419474 -782.100253078821 2.46480 -0.07951 2.38528 3.13015 -3.14540 -0.01525 -6.22119 4.04956 -2.17163 3.22580 8.19933 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2676,-.4512,.6237;-.7026,-1.2331,-.0043;.2126,.8596,.0786;.0015,-.3947,1.9942;1.6255,-.9407,.3792;-1.3567,1.5813,.1495;2.2072,-.8316,-.8666;5.613,-.6353,-2.1891;-2.0825,.5958,2.9521;-3.6665,.4882,-1.9654;2.6766,-.7574,-1.8285;2.2289,-.0571,-2.3261;-2.2997,1.811,.31;-2.4774,1.6177,1.3161;3.6721,-.4832,-1.721;-2.8746,1.1535,-.26;-2.711,1.2949,2.7331;-2.4311,2.0496,3.2656;5.0859,-.109,-1.5752;5.3875,-.3794,-.6991;-3.6728,.2121,-1.0406;-3.2134,-.637,-1.0347;1.7665,-1.835,.7112; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.0614678974 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 1.883e-02 Time for diagonalization 0.006 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 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2676,-.4512,.6237;-.7026,-1.2331,-.0043;.2126,.8596,.0786;.0015,-.3947,1.9942;1.6255,-.9407,.3792;-1.3567,1.5813,.1495;2.2072,-.8316,-.8666;5.613,-.6353,-2.1891;-2.0825,.5958,2.9521;-3.6665,.4882,-1.9654;2.6766,-.7574,-1.8285;2.2289,-.0571,-2.3261;-2.2997,1.811,.31;-2.4774,1.6177,1.3161;3.6721,-.4832,-1.721;-2.8746,1.1535,-.26;-2.711,1.2949,2.7331;-2.4311,2.0496,3.2656;5.0859,-.109,-1.5752;5.3875,-.3794,-.6991;-3.6728,.2121,-1.0406;-3.2134,-.637,-1.0347;1.7665,-1.835,.7112; 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 1633 GEPOL Volume 1057.8732 GEPOL Surface-area 804.3924 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16180326 649.06146790 -1431.22327116 -2364.11601105 932.89273989 -0.14703373 -1559.39590361 777.23410034 2.00634005 45.999980997344 45.999980997344 91.999961994688 -49.262618404465 -4.186852773563 -53.449471178028 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9853 -681.5786 -681.5370 -532.0507 -532.0335 -531.2447 -531.2108 -531.2089 -530.6646 -192.1549 -35.7006 -34.4811 -34.2480 -32.4866 -32.4192 -31.2048 -31.0962 -30.9982 -30.3922 -17.9148 -17.7208 -17.6232 -17.5923 -17.2326 -16.7379 -16.7046 -16.6938 -16.0492 -15.2525 -15.1966 -13.9639 -13.8310 -13.1865 -13.1403 -12.9393 -12.8545 -12.6352 -12.4752 -12.1700 -12.1520 -11.5716 -11.3423 -11.1622 -11.0866 -10.9188 -10.4737 3.0302 3.3032 3.8011 4.2173 4.7430 5.5282 5.7017 5.8739 5.9760 7.4403 7.8684 7.9704 8.3739 9.2724 9.5291 9.8224 10.5216 12.4925 12.7576 13.1761 14.8117 20.9465 21.0168 21.7505 22.3713 22.5381 23.2651 23.3776 24.0735 24.5320 24.7888 25.5806 25.7496 25.8992 26.0243 26.2795 26.9360 27.5684 27.7424 27.9716 28.6005 29.8427 29.8783 30.7406 30.9600 31.2829 31.3730 31.6141 31.8145 32.0739 32.3671 32.4320 32.8449 32.9692 33.4167 33.6947 33.8751 34.5992 35.1435 35.8143 35.9776 36.3575 36.7846 37.5782 37.8783 38.9135 39.9756 41.0687 42.1395 44.9929 45.8554 46.0362 46.2908 46.3828 46.4493 46.9078 47.2280 47.3226 47.5623 47.6177 47.6453 47.6964 48.0667 48.1281 48.4523 48.6216 48.7578 48.9209 49.1829 49.5353 49.8142 50.1883 51.3551 51.8701 52.2364 52.6274 53.7552 56.4307 62.2259 64.6330 64.7214 65.0262 65.5464 66.4028 67.0128 68.0580 70.5391 71.1416 71.9603 71.9716 72.1803 73.1890 76.7945 76.9103 78.7893 80.2420 82.6514 87.3239 88.7697 88.9845 270.6396 687.3970 688.2005 691.3257 693.5703 697.1848 697.2968 889.8665 890.5875 898.7305 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.709612 -0.400879 -0.422346 -0.401665 -0.773895 0.521685 0.546360 0.492024 0.487600 0.493123 -0.862234 0.517151 -0.875853 0.520358 0.521188 0.520481 -0.855887 0.491680 -0.853150 0.491814 -0.853206 0.489842 0.496194 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2904 9.4009 9.4223 9.4017 8.7739 0.4783 0.4536 0.5080 0.5124 0.5069 8.8622 0.4828 8.8759 0.4796 0.4788 0.4795 8.8559 0.5083 8.8531 0.5082 8.8532 0.5102 0.5038 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7096 -0.4009 -0.4223 -0.4017 -0.7739 0.5217 0.5464 0.4920 0.4876 0.4931 -0.8622 0.5172 -0.8759 0.5204 0.5212 0.5205 -0.8559 0.4917 -0.8531 0.4918 -0.8532 0.4898 0.4962 3.6485 1.0034 0.9831 0.9987 1.8754 0.7517 0.7149 0.7432 0.7562 0.7422 1.7413 0.7220 1.7318 0.7518 0.7514 0.7515 1.7321 0.7437 1.7346 0.7434 1.7356 0.7496 0.7345 3.6485 1.0034 0.9831 0.9987 1.8754 0.7517 0.7149 0.7432 0.7562 0.7422 1.7413 0.7220 1.7318 0.7518 0.7514 0.7515 1.7321 0.7437 1.7346 0.7434 1.7356 0.7496 0.7345 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9597 0.8155 0.9451 0.8564 0.1232 0.2526 0.7252 0.6231 0.4547 0.7435 0.7331 0.7426 0.7192 0.5186 0.5209 0.5169 0.2318 0.2312 0.2346 0.7442 0.7436 0.7394 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007419230 -782.100283236479 2.48219 -0.08565 2.39654 3.17653 -3.17577 0.00075 -6.24114 4.06945 -2.17169 3.23413 8.22052 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2664,-.4563,.6272;-.6993,-1.2438,-.0001;.2042,.8552,.0822;-.0002,-.4014,1.9977;1.6273,-.9378,.381;-1.3557,1.5901,.1609;2.2018,-.8257,-.8697;5.6063,-.6451,-2.1933;-2.0938,.5985,2.9524;-3.6438,.48,-1.9699;2.6683,-.7489,-1.8322;2.2242,-.0457,-2.3288;-2.3006,1.8176,.3142;-2.4852,1.6239,1.3197;3.666,-.4826,-1.7247;-2.8634,1.1537,-.2589;-2.7205,1.2995,2.734;-2.439,2.0529,3.2675;5.0809,-.1146,-1.5815;5.3824,-.384,-.705;-3.6529,.2055,-1.0445;-3.1866,-.6398,-1.0367;1.7702,-1.8323,.7125; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.0811276709 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 1.882e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.425 sec Total time needed 0.431 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2664,-.4563,.6272;-.6993,-1.2438,-.0001;.2042,.8552,.0822;-.0002,-.4014,1.9977;1.6273,-.9378,.381;-1.3557,1.5901,.1609;2.2018,-.8257,-.8697;5.6063,-.6451,-2.1933;-2.0938,.5985,2.9524;-3.6438,.48,-1.9699;2.6683,-.7489,-1.8322;2.2242,-.0457,-2.3288;-2.3006,1.8176,.3142;-2.4852,1.6239,1.3197;3.666,-.4826,-1.7247;-2.8634,1.1537,-.2589;-2.7205,1.2995,2.734;-2.439,2.0529,3.2675;5.0809,-.1146,-1.5815;5.3824,-.384,-.705;-3.6529,.2055,-1.0445;-3.1866,-.6398,-1.0367;1.7702,-1.8323,.7125; 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 1636 GEPOL Volume 1057.7370 GEPOL Surface-area 804.1593 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16182149 649.08112767 -1431.24294916 -2364.14456047 932.90161131 -0.14715529 -1559.39345468 777.23163319 2.00634327 45.999976819177 45.999976819177 91.999953638355 -49.262268494928 -4.186793498475 -53.449061993403 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9847 -681.5789 -681.5419 -532.0514 -532.0338 -531.2389 -531.2180 -531.2128 -530.6592 -192.1570 -35.6985 -34.4809 -34.2502 -32.4894 -32.4189 -31.2039 -31.0997 -30.9990 -30.3853 -17.9094 -17.7177 -17.6237 -17.6034 -17.2225 -16.7274 -16.7063 -16.6911 -16.0453 -15.2514 -15.1941 -13.9671 -13.8335 -13.1896 -13.1424 -12.9398 -12.8564 -12.6363 -12.4752 -12.1700 -12.1502 -11.5729 -11.3432 -11.1615 -11.0898 -10.9191 -10.4718 3.0264 3.3021 3.7997 4.2183 4.7413 5.5323 5.6964 5.8705 5.9738 7.4536 7.8705 7.9651 8.3737 9.2729 9.5252 9.8098 10.5249 12.4943 12.7509 13.1630 14.8030 20.9639 20.9957 21.7379 22.3598 22.5337 23.2594 23.3874 24.0564 24.5473 24.7838 25.5823 25.7417 25.9065 26.0275 26.2834 26.9403 27.5625 27.7536 27.9785 28.5795 29.8251 29.8762 30.7433 30.9550 31.2693 31.3710 31.6143 31.8105 32.0794 32.3861 32.4202 32.8496 32.9643 33.4247 33.6695 33.9029 34.6009 35.1512 35.8106 36.0169 36.3719 36.7879 37.5862 37.8669 38.9096 39.9659 41.0414 42.1457 44.9944 45.8487 46.0270 46.2926 46.3798 46.4449 46.9077 47.2274 47.3147 47.5651 47.6250 47.6391 47.6959 48.0654 48.1184 48.4602 48.6208 48.7586 48.9181 49.1840 49.5174 49.8034 50.1754 51.3468 51.8590 52.2401 52.6203 53.7627 56.3982 62.2122 64.6301 64.7254 65.0205 65.5253 66.4491 67.0195 68.0558 70.5348 71.1315 71.9530 71.9697 72.1729 73.1496 76.7988 76.9225 78.7823 80.2064 82.6438 87.3088 88.7704 88.9744 270.6145 687.3948 688.1983 691.3228 693.5732 697.1808 697.2998 889.8534 890.6004 898.7122 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.709971 -0.400530 -0.422830 -0.401588 -0.774005 0.521299 0.546382 0.492036 0.487863 0.492862 -0.862345 0.517317 -0.875466 0.520371 0.521395 0.520209 -0.855697 0.491867 -0.853103 0.491822 -0.853344 0.489459 0.496057 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2900 9.4005 9.4228 9.4016 8.7740 0.4787 0.4536 0.5080 0.5121 0.5071 8.8623 0.4827 8.8755 0.4796 0.4786 0.4798 8.8557 0.5081 8.8531 0.5082 8.8533 0.5105 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7100 -0.4005 -0.4228 -0.4016 -0.7740 0.5213 0.5464 0.4920 0.4879 0.4929 -0.8623 0.5173 -0.8755 0.5204 0.5214 0.5202 -0.8557 0.4919 -0.8531 0.4918 -0.8533 0.4895 0.4961 3.6479 1.0039 0.9824 0.9988 1.8754 0.7520 0.7150 0.7431 0.7558 0.7424 1.7410 0.7219 1.7325 0.7517 0.7511 0.7518 1.7325 0.7435 1.7347 0.7434 1.7352 0.7501 0.7346 3.6479 1.0039 0.9824 0.9988 1.8754 0.7520 0.7150 0.7431 0.7558 0.7424 1.7410 0.7219 1.7325 0.7517 0.7511 0.7518 1.7325 0.7435 1.7347 0.7434 1.7352 0.7501 0.7346 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9597 0.8146 0.9457 0.8565 0.1233 0.2523 0.7254 0.6235 0.4550 0.7435 0.7332 0.7429 0.7190 0.5183 0.5203 0.5181 0.2324 0.2313 0.2337 0.7440 0.7437 0.7394 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007419929 -782.100321676730 2.50743 -0.09017 2.41726 3.23041 -3.21255 0.01786 -6.26728 4.10014 -2.16714 3.24653 8.25202 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2667,-.4568,.6293;-.6967,-1.2463,.0013;.2021,.8549,.0855;-.0009,-.4036,1.9993;1.6284,-.9357,.3827;-1.3558,1.5885,.1647;2.1997,-.823,-.87;5.6025,-.6508,-2.196;-2.0987,.5994,2.9534;-3.6342,.4771,-1.9732;2.6643,-.7459,-1.8328;2.2191,-.0424,-2.3281;-2.3004,1.819,.3159;-2.488,1.6248,1.3211;3.6629,-.4798,-1.7274;-2.8636,1.1569,-.2584;-2.7245,1.3013,2.7347;-2.4426,2.0542,3.2686;5.0798,-.1174,-1.5848;5.3798,-.3869,-.708;-3.644,.2023,-1.048;-3.1719,-.6398,-1.0384;1.7731,-1.8311,.7128; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.1433580583 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 1.881e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2667,-.4568,.6293;-.6967,-1.2463,.0013;.2021,.8549,.0855;-.0009,-.4036,1.9993;1.6284,-.9357,.3827;-1.3558,1.5885,.1647;2.1997,-.823,-.87;5.6025,-.6508,-2.196;-2.0987,.5994,2.9534;-3.6342,.4771,-1.9732;2.6643,-.7459,-1.8328;2.2191,-.0424,-2.3281;-2.3004,1.819,.3159;-2.488,1.6248,1.3211;3.6629,-.4798,-1.7274;-2.8636,1.1569,-.2584;-2.7245,1.3013,2.7347;-2.4426,2.0542,3.2686;5.0798,-.1174,-1.5848;5.3798,-.3869,-.708;-3.644,.2023,-1.048;-3.1719,-.6398,-1.0384;1.7731,-1.8311,.7128; 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 1635 GEPOL Volume 1057.5499 GEPOL Surface-area 803.8876 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16184843 649.14335806 -1431.30520649 -2364.26158490 932.95637840 -0.14719780 -1559.39378565 777.23193722 2.00634291 45.999974509898 45.999974509898 91.999949019795 -49.262230068474 -4.186793972184 -53.449024040658 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9922 -681.5774 -681.5420 -532.0523 -532.0348 -531.2375 -531.2193 -531.2176 -530.6536 -192.1553 -35.7025 -34.4852 -34.2508 -32.4894 -32.4185 -31.2024 -31.1034 -30.9981 -30.3781 -17.9114 -17.7166 -17.6214 -17.6020 -17.2197 -16.7276 -16.7070 -16.6970 -16.0451 -15.2529 -15.1969 -13.9673 -13.8341 -13.1906 -13.1435 -12.9411 -12.8576 -12.6369 -12.4771 -12.1707 -12.1525 -11.5735 -11.3405 -11.1599 -11.0917 -10.9179 -10.4686 3.0244 3.3010 3.7988 4.2177 4.7382 5.5386 5.6941 5.8692 5.9752 7.4630 7.8683 7.9631 8.3670 9.2693 9.5339 9.8062 10.5265 12.5011 12.7536 13.1647 14.8094 20.9685 20.9870 21.7395 22.3618 22.5352 23.2571 23.3878 24.0503 24.5512 24.7855 25.5781 25.7475 25.9076 26.0249 26.2824 26.9343 27.5575 27.7547 27.9771 28.5722 29.8162 29.8727 30.7443 30.9479 31.2705 31.3710 31.6154 31.8095 32.0724 32.3916 32.4156 32.8485 32.9629 33.4260 33.6616 33.9088 34.6048 35.1529 35.8145 36.0457 36.3842 36.7915 37.6040 37.8744 38.9062 39.9640 41.0312 42.1560 45.0003 45.8475 46.0276 46.2969 46.3802 46.4453 46.9096 47.2315 47.3140 47.5710 47.6272 47.6388 47.6923 48.0656 48.1177 48.4659 48.6169 48.7559 48.9252 49.1785 49.5112 49.7954 50.1670 51.3492 51.8577 52.2483 52.6184 53.7716 56.3960 62.2195 64.6247 64.7234 65.0128 65.5329 66.4451 67.0304 68.0596 70.5404 71.1463 71.9605 71.9753 72.1712 73.1470 76.7565 76.9622 78.7555 80.1992 82.6558 87.3193 88.7819 88.9760 270.6200 687.4000 688.1945 691.3105 693.5687 697.1816 697.2904 889.8549 890.6136 898.7166 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.709658 -0.400415 -0.422690 -0.401440 -0.774033 0.521311 0.546300 0.492053 0.487951 0.492802 -0.862270 0.517352 -0.875552 0.520416 0.521476 0.520104 -0.855601 0.491917 -0.853086 0.491838 -0.853495 0.489335 0.496067 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2903 9.4004 9.4227 9.4014 8.7740 0.4787 0.4537 0.5079 0.5120 0.5072 8.8623 0.4826 8.8756 0.4796 0.4785 0.4799 8.8556 0.5081 8.8531 0.5082 8.8535 0.5107 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7097 -0.4004 -0.4227 -0.4014 -0.7740 0.5213 0.5463 0.4921 0.4880 0.4928 -0.8623 0.5174 -0.8756 0.5204 0.5215 0.5201 -0.8556 0.4919 -0.8531 0.4918 -0.8535 0.4893 0.4961 3.6483 1.0040 0.9826 0.9989 1.8754 0.7520 0.7152 0.7431 0.7556 0.7425 1.7412 0.7218 1.7325 0.7516 0.7510 0.7520 1.7327 0.7435 1.7348 0.7434 1.7349 0.7504 0.7346 3.6482 1.0040 0.9826 0.9989 1.8754 0.7520 0.7152 0.7431 0.7556 0.7425 1.7412 0.7218 1.7325 0.7516 0.7510 0.7520 1.7327 0.7435 1.7348 0.7434 1.7349 0.7504 0.7346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9597 0.8145 0.9460 0.8567 0.1236 0.2521 0.7254 0.6232 0.4553 0.7435 0.7332 0.7429 0.7190 0.5181 0.5200 0.5187 0.2326 0.2313 0.2334 0.7440 0.7436 0.7393 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007421441 -782.100327331325 2.50589 -0.08878 2.41712 3.24181 -3.21852 0.02329 -6.28360 4.11591 -2.16769 3.24683 8.25278 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2667,-.4568,.6293;-.6967,-1.2463,.0013;.2021,.8549,.0855;-.0009,-.4036,1.9993;1.6284,-.9357,.3827;-1.3558,1.5885,.1647;2.1997,-.823,-.87;5.6025,-.6508,-2.196;-2.0987,.5994,2.9534;-3.6342,.4771,-1.9732;2.6643,-.7459,-1.8328;2.2191,-.0424,-2.3281;-2.3004,1.819,.3159;-2.488,1.6248,1.3211;3.6629,-.4798,-1.7274;-2.8636,1.1569,-.2584;-2.7245,1.3013,2.7347;-2.4426,2.0542,3.2686;5.0798,-.1174,-1.5848;5.3798,-.3869,-.708;-3.644,.2023,-1.048;-3.1719,-.6398,-1.0384;1.7731,-1.8311,.7128; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.1433580583 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 1.881e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2667,-.4568,.6293;-.6967,-1.2463,.0013;.2021,.8549,.0855;-.0009,-.4036,1.9993;1.6284,-.9357,.3827;-1.3558,1.5885,.1647;2.1997,-.823,-.87;5.6025,-.6508,-2.196;-2.0987,.5994,2.9534;-3.6342,.4771,-1.9732;2.6643,-.7459,-1.8328;2.2191,-.0424,-2.3281;-2.3004,1.819,.3159;-2.488,1.6248,1.3211;3.6629,-.4798,-1.7274;-2.8636,1.1569,-.2584;-2.7245,1.3013,2.7347;-2.4426,2.0542,3.2686;5.0798,-.1174,-1.5848;5.3798,-.3869,-.708;-3.644,.2023,-1.048;-3.1719,-.6398,-1.0384;1.7731,-1.8311,.7128; 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 1635 GEPOL Volume 1057.5499 GEPOL Surface-area 803.8876 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16184910 649.14335806 -1431.30520716 -2364.26134983 932.95614267 -0.14719504 -1559.39336333 777.23151423 2.00634346 45.999974521881 45.999974521881 91.999949043762 -49.262245071235 -4.186795054374 -53.449040125609 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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 -681.9855 -681.5776 -681.5407 -532.0519 -532.0373 -531.2346 -531.2207 -531.2091 -530.6641 -192.1538 -35.7012 -34.4836 -34.2505 -32.4893 -32.4193 -31.2021 -31.1008 -30.9980 -30.3819 -17.9116 -17.7172 -17.6211 -17.6026 -17.2202 -16.7270 -16.7071 -16.6947 -16.0456 -15.2524 -15.1963 -13.9671 -13.8337 -13.1900 -13.1426 -12.9402 -12.8566 -12.6362 -12.4768 -12.1702 -12.1514 -11.5728 -11.3422 -11.1597 -11.0899 -10.9178 -10.4712 3.0245 3.3013 3.7988 4.2176 4.7372 5.5384 5.6942 5.8692 5.9763 7.4629 7.8682 7.9628 8.3675 9.2693 9.5340 9.8067 10.5262 12.5012 12.7535 13.1650 14.8100 20.9685 20.9871 21.7398 22.3618 22.5354 23.2570 23.3879 24.0503 24.5514 24.7852 25.5783 25.7469 25.9083 26.0251 26.2833 26.9343 27.5570 27.7551 27.9771 28.5719 29.8156 29.8727 30.7445 30.9481 31.2711 31.3714 31.6152 31.8100 32.0737 32.3917 32.4154 32.8490 32.9630 33.4264 33.6619 33.9092 34.6051 35.1530 35.8145 36.0456 36.3844 36.7918 37.6041 37.8748 38.9062 39.9633 41.0299 42.1568 45.0002 45.8478 46.0277 46.2968 46.3799 46.4450 46.9097 47.2320 47.3157 47.5712 47.6285 47.6385 47.6942 48.0659 48.1177 48.4653 48.6169 48.7556 48.9258 49.1787 49.5111 49.7954 50.1671 51.3489 51.8564 52.2486 52.6186 53.7719 56.3958 62.2187 64.6250 64.7253 65.0131 65.5332 66.4442 67.0309 68.0589 70.5403 71.1464 71.9624 71.9764 72.1708 73.1461 76.7562 76.9625 78.7560 80.1984 82.6550 87.3199 88.7827 88.9768 270.6212 687.4007 688.1982 691.3111 693.5649 697.1785 697.2901 889.8592 890.6140 898.7186 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.709611 -0.400402 -0.422654 -0.401388 -0.774087 0.521321 0.546317 0.492022 0.487985 0.492742 -0.862295 0.517377 -0.875585 0.520435 0.521502 0.520121 -0.855601 0.491946 -0.853024 0.491818 -0.853492 0.489257 0.496074 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2904 9.4004 9.4227 9.4014 8.7741 0.4787 0.4537 0.5080 0.5120 0.5073 8.8623 0.4826 8.8756 0.4796 0.4785 0.4799 8.8556 0.5081 8.8530 0.5082 8.8535 0.5107 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7096 -0.4004 -0.4227 -0.4014 -0.7741 0.5213 0.5463 0.4920 0.4880 0.4927 -0.8623 0.5174 -0.8756 0.5204 0.5215 0.5201 -0.8556 0.4919 -0.8530 0.4918 -0.8535 0.4893 0.4961 3.6483 1.0040 0.9827 0.9990 1.8753 0.7521 0.7151 0.7432 0.7556 0.7425 1.7411 0.7218 1.7325 0.7515 0.7510 0.7520 1.7327 0.7434 1.7349 0.7434 1.7348 0.7505 0.7346 3.6483 1.0040 0.9827 0.9990 1.8753 0.7521 0.7151 0.7432 0.7556 0.7425 1.7411 0.7218 1.7325 0.7515 0.7510 0.7520 1.7327 0.7434 1.7349 0.7434 1.7348 0.7505 0.7346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9596 0.8145 0.9462 0.8567 0.1237 0.2521 0.7254 0.6231 0.4553 0.7435 0.7332 0.7430 0.7190 0.5181 0.5200 0.5189 0.2326 0.2313 0.2333 0.7439 0.7436 0.7394 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007421441 -782.100327998218 2.50589 -0.08797 2.41792 3.24181 -3.21838 0.02343 -6.28360 4.11639 -2.16721 3.24710 8.25348