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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.51,.2442,-.1948;-1.2568,-.0149,-1.5613;-2.1348,1.5041,-.1067;-2.3942,-.7394,.2775;-.2943,.2029,.5948;.1544,1.0734,.6211;-.0906,-.9974,1.9227;1.2141,2.4183,-.5822;1.4162,-2.6476,1.7456;1.8742,-.8664,-.8423;1.499,-1.4462,-1.5143;1.6406,1.6465,-2.1642;1.8525,.7783,-1.7729;1.1002,-.5816,-.3127;.7505,1.5263,-2.5117;.9371,2.6718,.3227;.1368,3.1938,.191;.0001,-1.7246,2.5697;-.7425,-2.3024,2.3704;2.1378,-3.027,1.2151;2.2401,-2.3863,.5002; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 648.9614707636 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.215e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.51,.2442,-.1948;-1.2568,-.0149,-1.5613;-2.1348,1.5041,-.1067;-2.3942,-.7394,.2775;-.2943,.2029,.5948;.1544,1.0734,.6211;-.0906,-.9974,1.9227;1.2141,2.4183,-.5822;1.4162,-2.6476,1.7456;1.8742,-.8664,-.8423;1.499,-1.4462,-1.5143;1.6406,1.6465,-2.1642;1.8525,.7783,-1.7729;1.1002,-.5816,-.3127;.7505,1.5263,-2.5117;.9371,2.6718,.3227;.1368,3.1938,.191;.0001,-1.7246,2.5697;-.7425,-2.3024,2.3704;2.1378,-3.027,1.2151;2.2401,-2.3863,.5002; 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 1537 GEPOL Volume 1053.4677 GEPOL Surface-area 787.4873 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26923421 648.96147076 -1430.23070497 -2391.13584162 960.90513665 -0.12161857 -1557.81288763 776.54365342 2.00608540 45.999986479640 45.999986479640 91.999972959280 -49.193875567697 -4.180136957243 -53.374012524941 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -680.9954 -680.9787 -680.9485 -530.3228 -530.1646 -530.0679 -529.9336 -529.5737 -529.3339 -191.3424 -34.9478 -33.6670 -33.5886 -30.4060 -30.1048 -29.9744 -29.8372 -29.3327 -29.1418 -16.6890 -16.0094 -15.8543 -15.7380 -15.7119 -15.3141 -15.2168 -14.5862 -14.4514 -13.0292 -12.6244 -12.5743 -12.3234 -12.2382 -12.1931 -12.1021 -11.8266 -11.4196 -11.3446 -10.9193 -10.5602 -10.0857 -10.0297 -9.8774 -9.7944 -9.4751 -9.4594 3.1191 4.1342 4.5772 5.3651 6.3605 6.5820 7.1236 7.5734 7.7887 8.4998 8.5071 8.7911 8.9522 9.3034 10.7675 13.1991 13.5646 13.9886 15.4535 22.8239 23.1287 23.5468 24.2800 24.8118 25.1343 25.6016 26.1082 26.3828 26.6346 26.7004 27.2446 27.3625 27.6329 28.2553 28.3133 28.7386 29.4838 29.9151 30.4754 30.8925 31.1442 31.2742 31.6326 32.1725 32.3265 32.8317 33.1206 33.2095 33.4501 34.0299 34.2373 34.5640 35.0847 35.5376 35.6412 35.6839 36.7070 37.0923 37.5731 37.9311 38.4223 39.8077 39.8428 40.0994 40.9638 45.2995 46.3811 46.7754 47.0201 47.8200 47.9588 48.1231 48.3807 48.5975 48.6386 48.7496 48.8270 48.9438 49.2282 49.3482 49.4141 49.4794 49.6628 49.9397 50.2598 50.6960 50.9786 51.4851 52.1231 52.4424 53.1444 54.1938 54.7253 55.3804 56.3901 57.4170 63.4886 66.2999 66.6796 67.1900 68.1183 68.3912 68.6907 69.0105 70.2840 72.0071 73.2027 73.3292 74.0230 74.1822 74.5193 75.9804 84.4497 87.3085 89.1315 89.3902 271.0075 687.5878 690.5686 692.8869 693.8848 694.2688 697.0850 890.6318 891.0159 898.6479 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.661280 -0.430872 -0.427638 -0.420742 -0.805616 0.471195 0.469458 0.454198 0.433332 -0.894452 0.464175 -0.902994 0.454045 0.473041 0.458837 -0.909548 0.457936 -0.918168 0.454060 -0.970743 0.429216 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3387 9.4309 9.4276 9.4207 8.8056 0.5288 0.5305 0.5458 0.5667 8.8945 0.5358 8.9030 0.5460 0.5270 0.5412 8.9095 0.5421 8.9182 0.5459 8.9707 0.5708 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 0.6613 -0.4309 -0.4276 -0.4207 -0.8056 0.4712 0.4695 0.4542 0.4333 -0.8945 0.4642 -0.9030 0.4540 0.4730 0.4588 -0.9095 0.4579 -0.9182 0.4541 -0.9707 0.4292 3.7262 0.9593 0.9645 0.9691 1.8414 0.7963 0.8019 0.8190 0.8390 1.6821 0.7700 1.6398 0.8165 0.7989 0.7797 1.6315 0.7782 1.6173 0.7791 1.4936 0.8326 3.7262 0.9593 0.9645 0.9691 1.8414 0.7963 0.8019 0.8190 0.8390 1.6821 0.7700 1.6398 0.8165 0.7989 0.7797 1.6315 0.7782 1.6173 0.7791 1.4936 0.8326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9088 0.9231 0.9342 0.8904 0.6453 0.1189 0.1261 0.1442 0.6763 0.1449 0.6742 0.1278 0.7156 0.7675 0.1247 0.6591 0.6914 0.7672 0.7719 0.7780 0.7474 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 15 6 17 7 11 7 15 8 17 8 19 9 10 9 12 9 13 11 12 11 14 15 16 17 18 19 20 -0.007923097 -781.205902417245 16.16212 -16.48307 -0.32095 -2.10189 2.94170 0.83981 2.10582 -3.71676 -1.61093 1.84483 4.68919 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5109,.2423,-.1935;-1.2608,-.0159,-1.5608;-2.1361,1.5022,-.1028;-2.394,-.7417,.2809;-.2931,.2006,.5931;.1538,1.0722,.6193;-.0927,-.9983,1.9222;1.2174,2.419,-.5765;1.4122,-2.6463,1.7443;1.8744,-.8677,-.8431;1.4995,-1.4456,-1.5166;1.6448,1.6479,-2.1568;1.8462,.7684,-1.7856;1.0994,-.5838,-.3153;.7603,1.5389,-2.522;.934,2.6712,.3269;.1392,3.1966,.1896;-.0018,-1.723,2.5717;-.741,-2.305,2.3709;2.147,-3.0169,1.2256;2.233,-2.3896,.4961; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 648.8846649971 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.218e-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 0.014 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5109,.2423,-.1935;-1.2608,-.0159,-1.5608;-2.1361,1.5022,-.1028;-2.394,-.7417,.2809;-.2931,.2006,.5931;.1538,1.0722,.6193;-.0927,-.9983,1.9222;1.2174,2.419,-.5765;1.4122,-2.6463,1.7443;1.8744,-.8677,-.8431;1.4995,-1.4456,-1.5166;1.6448,1.6479,-2.1568;1.8462,.7684,-1.7856;1.0994,-.5838,-.3153;.7603,1.5389,-2.522;.934,2.6712,.3269;.1392,3.1966,.1896;-.0018,-1.723,2.5717;-.741,-2.305,2.3709;2.147,-3.0169,1.2256;2.233,-2.3896,.4961; 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 1541 GEPOL Volume 1053.1771 GEPOL Surface-area 788.0518 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26923640 648.88466500 -1430.15390140 -2391.00556049 960.85165909 -0.12213258 -1557.81631402 776.54707761 2.00608097 45.999995817262 45.999995817262 91.999991634525 -49.194385674873 -4.180196131786 -53.374581806659 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -680.9945 -680.9772 -680.9444 -530.3227 -530.1646 -530.0558 -529.9342 -529.5748 -529.3359 -191.3427 -34.9436 -33.6635 -33.5858 -30.4107 -30.1108 -29.9755 -29.8413 -29.3297 -29.1416 -16.6858 -16.0051 -15.8560 -15.7389 -15.7168 -15.3105 -15.2097 -14.5828 -14.4472 -13.0302 -12.6329 -12.5779 -12.3212 -12.2305 -12.1911 -12.1019 -11.8308 -11.4189 -11.3422 -10.9174 -10.5609 -10.0961 -10.0246 -9.8746 -9.7913 -9.4740 -9.4616 3.1222 4.1356 4.5792 5.3656 6.3675 6.5869 7.1357 7.5836 7.7856 8.4849 8.5151 8.7959 8.9543 9.3098 10.7634 13.1940 13.5620 13.9760 15.4447 22.8017 23.1349 23.5558 24.2779 24.7950 25.1358 25.6200 26.1334 26.4138 26.6318 26.7012 27.2365 27.3803 27.6310 28.2649 28.3186 28.7445 29.4853 29.9192 30.4812 30.8951 31.1508 31.2877 31.6329 32.1783 32.3391 32.8349 33.1204 33.2036 33.4502 34.0268 34.2245 34.5636 35.0908 35.5361 35.6447 35.6837 36.7007 37.0710 37.5372 37.9093 38.3510 39.7889 39.8594 40.1432 40.9623 45.2990 46.3770 46.7671 47.0209 47.8193 47.9605 48.1217 48.3758 48.5951 48.6306 48.7585 48.8235 48.9451 49.2068 49.3610 49.4138 49.4792 49.6545 49.9448 50.2617 50.6756 50.9754 51.4834 52.1379 52.4407 53.1428 54.1802 54.7265 55.3832 56.3998 57.4027 63.4825 66.3006 66.6791 67.2358 68.1615 68.3720 68.7564 69.0231 70.3126 72.0032 73.1444 73.4038 74.0341 74.2083 74.5058 75.9831 84.4334 87.2959 89.1267 89.3781 270.9949 687.5931 690.5835 692.8962 693.8922 694.2923 697.1014 890.6268 891.0030 898.6366 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.661469 -0.430870 -0.427966 -0.421045 -0.805913 0.471431 0.469553 0.454501 0.433175 -0.894400 0.464256 -0.902711 0.453975 0.473130 0.458995 -0.909580 0.457812 -0.918235 0.454079 -0.970834 0.429177 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3385 9.4309 9.4280 9.4210 8.8059 0.5286 0.5304 0.5455 0.5668 8.8944 0.5357 8.9027 0.5460 0.5269 0.5410 8.9096 0.5422 8.9182 0.5459 8.9708 0.5708 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 0.6615 -0.4309 -0.4280 -0.4210 -0.8059 0.4714 0.4696 0.4545 0.4332 -0.8944 0.4643 -0.9027 0.4540 0.4731 0.4590 -0.9096 0.4578 -0.9182 0.4541 -0.9708 0.4292 3.7261 0.9593 0.9641 0.9687 1.8411 0.7961 0.8019 0.8187 0.8392 1.6823 0.7698 1.6401 0.8166 0.7989 0.7791 1.6317 0.7782 1.6172 0.7791 1.4934 0.8327 3.7261 0.9593 0.9641 0.9687 1.8411 0.7961 0.8019 0.8187 0.8392 1.6823 0.7698 1.6401 0.8166 0.7989 0.7791 1.6317 0.7782 1.6172 0.7791 1.4934 0.8327 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9097 0.9227 0.9338 0.8903 0.6449 0.1190 0.1263 0.1444 0.6761 0.1447 0.6741 0.1280 0.7156 0.7675 0.1249 0.6590 0.6914 0.7677 0.7721 0.7780 0.7472 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 15 6 17 7 11 7 15 8 17 8 19 9 10 9 12 9 13 11 12 11 14 15 16 17 18 19 20 -0.007916832 -781.205947466816 16.16299 -16.49781 -0.33481 -2.09793 2.92427 0.82634 2.05062 -3.72604 -1.67541 1.89788 4.82403 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5124,.2376,-.1908;-1.2684,-.0186,-1.5594;-2.1391,1.4971,-.0952;-2.3928,-.7478,.287;-.2904,.1963,.5897;.1522,1.0704,.6164;-.0983,-.9999,1.9217;1.22,2.4161,-.5719;1.4243,-2.6279,1.7587;1.8714,-.8731,-.8519;1.4924,-1.4485,-1.5247;1.6559,1.6522,-2.1526;1.839,.7661,-1.7874;1.0985,-.5881,-.322;.7777,1.5572,-2.5371;.9327,2.6677,.3306;.1452,3.2,.1893;-.0076,-1.7225,2.5736;-.7411,-2.3103,2.3688;2.1408,-3.0134,1.2262;2.2306,-2.3849,.4986; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 648.7344905916 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.220e-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 0.114 sec Total time needed 0.121 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5124,.2376,-.1908;-1.2684,-.0186,-1.5594;-2.1391,1.4971,-.0952;-2.3928,-.7478,.287;-.2904,.1963,.5897;.1522,1.0704,.6164;-.0983,-.9999,1.9217;1.22,2.4161,-.5719;1.4243,-2.6279,1.7587;1.8714,-.8731,-.8519;1.4924,-1.4485,-1.5247;1.6559,1.6522,-2.1526;1.839,.7661,-1.7874;1.0985,-.5881,-.322;.7777,1.5572,-2.5371;.9327,2.6677,.3306;.1452,3.2,.1893;-.0076,-1.7225,2.5736;-.7411,-2.3103,2.3688;2.1408,-3.0134,1.2262;2.2306,-2.3849,.4986; 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 1538 GEPOL Volume 1053.0715 GEPOL Surface-area 788.9553 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26920517 648.73449059 -1430.00369576 -2390.72902710 960.72533134 -0.12227497 -1557.81912437 776.54991920 2.00607725 46.000007334828 46.000007334828 92.000014669655 -49.194864069081 -4.180224550344 -53.375088619425 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -680.9921 -680.9747 -680.9409 -530.3214 -530.1703 -530.0530 -529.9318 -529.5744 -529.3310 -191.3424 -34.9380 -33.6580 -33.5829 -30.4136 -30.1170 -29.9749 -29.8453 -29.3318 -29.1402 -16.6800 -16.0069 -15.8607 -15.7403 -15.7135 -15.3050 -15.2146 -14.5785 -14.4413 -13.0318 -12.6345 -12.5805 -12.3203 -12.2287 -12.1879 -12.1011 -11.8280 -11.4176 -11.3382 -10.9149 -10.5608 -10.0981 -10.0278 -9.8765 -9.7937 -9.4741 -9.4559 3.1248 4.1380 4.5837 5.3621 6.3642 6.5912 7.1454 7.5954 7.7843 8.4577 8.5217 8.7993 8.9616 9.3195 10.7723 13.1865 13.5598 13.9579 15.4356 22.8051 23.1481 23.5447 24.2728 24.7994 25.1360 25.6394 26.1237 26.3988 26.6378 26.7097 27.2704 27.3867 27.6385 28.2756 28.3170 28.7423 29.4867 29.9133 30.4930 30.9048 31.1706 31.3010 31.6410 32.1855 32.3513 32.8408 33.1206 33.1978 33.4486 34.0284 34.2199 34.5753 35.1154 35.5340 35.6613 35.6841 36.6897 37.0410 37.4766 37.8814 38.2597 39.7583 39.8531 40.1028 40.9430 45.2979 46.3723 46.7532 47.0090 47.8186 47.9606 48.1218 48.3678 48.5881 48.6349 48.7618 48.8182 48.9408 49.1970 49.3516 49.4114 49.4818 49.6447 49.9541 50.2624 50.6988 50.9899 51.4841 52.1591 52.4355 53.1676 54.1702 54.7202 55.3755 56.4063 57.3838 63.4748 66.2954 66.6803 67.2936 68.1703 68.4047 68.7963 69.0675 70.3559 71.9981 73.1567 73.3915 74.0173 74.2221 74.5563 75.9613 84.4101 87.2793 89.1195 89.3620 270.9758 687.5917 690.6064 692.9042 693.9118 694.2972 697.1158 890.6211 890.9849 898.6214 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.661762 -0.430696 -0.428450 -0.421529 -0.806397 0.471784 0.469756 0.454662 0.433290 -0.894384 0.464230 -0.902592 0.453872 0.473317 0.459242 -0.909599 0.457861 -0.918348 0.453955 -0.970903 0.429168 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3382 9.4307 9.4284 9.4215 8.8064 0.5282 0.5302 0.5453 0.5667 8.8944 0.5358 8.9026 0.5461 0.5267 0.5408 8.9096 0.5421 8.9183 0.5460 8.9709 0.5708 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 0.6618 -0.4307 -0.4284 -0.4215 -0.8064 0.4718 0.4698 0.4547 0.4333 -0.8944 0.4642 -0.9026 0.4539 0.4733 0.4592 -0.9096 0.4579 -0.9183 0.4540 -0.9709 0.4292 3.7258 0.9594 0.9634 0.9682 1.8407 0.7958 0.8017 0.8185 0.8391 1.6824 0.7698 1.6401 0.8167 0.7986 0.7783 1.6318 0.7780 1.6171 0.7793 1.4934 0.8327 3.7258 0.9594 0.9634 0.9682 1.8407 0.7958 0.8017 0.8185 0.8391 1.6824 0.7698 1.6401 0.8167 0.7986 0.7783 1.6318 0.7780 1.6171 0.7793 1.4934 0.8327 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9112 0.9223 0.9331 0.8900 0.6443 0.1191 0.1265 0.1447 0.6757 0.1448 0.6739 0.1281 0.7155 0.7676 0.1254 0.6586 0.6909 0.7684 0.7722 0.7780 0.7473 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 15 6 17 7 11 7 15 8 17 8 19 9 10 9 12 9 13 11 12 11 14 15 16 17 18 19 20 -0.007907795 -781.205987653627 16.19355 -16.50606 -0.31251 -2.04515 2.90044 0.85529 2.00872 -3.70305 -1.69433 1.92352 4.88921 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5132,.233,-.1884;-1.2734,-.0213,-1.5579;-2.1417,1.4916,-.0891;-2.3908,-.7542,.2915;-.2882,.1929,.5874;.151,1.0689,.6149;-.1022,-.9993,1.9227;1.2224,2.4129,-.5704;1.4216,-2.6231,1.7608;1.8663,-.8769,-.8625;1.4832,-1.4525,-1.5329;1.6653,1.6568,-2.1521;1.8386,.7704,-1.7832;1.0963,-.5913,-.3286;.7903,1.5685,-2.5453;.9337,2.6633,.3321;.1504,3.2019,.19;-.0115,-1.7207,2.5761;-.7408,-2.3128,2.3682;2.148,-3.0008,1.2363;2.2252,-2.3818,.4985; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 648.6146810646 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.220e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5132,.233,-.1884;-1.2734,-.0213,-1.5579;-2.1417,1.4916,-.0891;-2.3908,-.7542,.2915;-.2882,.1929,.5874;.151,1.0689,.6149;-.1022,-.9993,1.9227;1.2224,2.4129,-.5704;1.4216,-2.6231,1.7608;1.8663,-.8769,-.8625;1.4832,-1.4525,-1.5329;1.6653,1.6568,-2.1521;1.8386,.7704,-1.7832;1.0963,-.5913,-.3286;.7903,1.5685,-2.5453;.9337,2.6633,.3321;.1504,3.2019,.19;-.0115,-1.7207,2.5761;-.7408,-2.3128,2.3682;2.148,-3.0008,1.2363;2.2252,-2.3818,.4985; 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 1535 GEPOL Volume 1053.0065 GEPOL Surface-area 789.7073 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26920935 648.61468106 -1429.88389041 -2390.49614146 960.61225105 -0.12254324 -1557.81862093 776.54941159 2.00607791 46.000012541616 46.000012541616 92.000025083233 -49.194809384974 -4.180222977922 -53.375032362896 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -680.9899 -680.9732 -680.9382 -530.3213 -530.1685 -530.0591 -529.9319 -529.5735 -529.3349 -191.3412 -34.9355 -33.6550 -33.5819 -30.4130 -30.1173 -29.9749 -29.8461 -29.3302 -29.1384 -16.6768 -16.0120 -15.8640 -15.7414 -15.7115 -15.3024 -15.2115 -14.5766 -14.4388 -13.0330 -12.6303 -12.5793 -12.3188 -12.2288 -12.1851 -12.0999 -11.8310 -11.4162 -11.3359 -10.9133 -10.5604 -10.0942 -10.0313 -9.8784 -9.7927 -9.4722 -9.4590 3.1240 4.1353 4.5825 5.3577 6.3616 6.5922 7.1499 7.6021 7.7830 8.4420 8.5265 8.8021 8.9679 9.3238 10.7835 13.1830 13.5617 13.9476 15.4342 22.8111 23.1549 23.5440 24.2718 24.7873 25.1329 25.6477 26.1371 26.4151 26.6420 26.7112 27.2630 27.3852 27.6382 28.2834 28.3027 28.7445 29.4825 29.9060 30.4970 30.9102 31.1880 31.3007 31.6414 32.1800 32.3583 32.8438 33.1160 33.1917 33.4423 34.0218 34.2231 34.5738 35.1275 35.5314 35.6644 35.6900 36.6798 37.0246 37.4363 37.8673 38.2142 39.7305 39.8690 40.1237 40.9365 45.3004 46.3721 46.7479 47.0057 47.8112 47.9638 48.1225 48.3633 48.5834 48.6452 48.7692 48.8165 48.9413 49.2018 49.3605 49.4175 49.4805 49.6432 49.9656 50.2627 50.7096 50.9956 51.4839 52.1696 52.4321 53.1868 54.1642 54.7151 55.3641 56.4110 57.3754 63.4731 66.2912 66.6859 67.3180 68.1992 68.4021 68.8094 69.0709 70.3798 71.9992 73.2098 73.3589 74.0333 74.2234 74.5428 75.9561 84.3993 87.2734 89.1172 89.3563 270.9682 687.5887 690.6188 692.9117 693.9248 694.3113 697.1262 890.6218 890.9765 898.6173 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.661791 -0.430472 -0.428649 -0.421796 -0.806757 0.472086 0.469895 0.454723 0.433252 -0.894526 0.464203 -0.902579 0.453920 0.473549 0.459365 -0.909674 0.458000 -0.918440 0.453940 -0.970850 0.429020 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3382 9.4305 9.4286 9.4218 8.8068 0.5279 0.5301 0.5453 0.5667 8.8945 0.5358 8.9026 0.5461 0.5265 0.5406 8.9097 0.5420 8.9184 0.5461 8.9708 0.5710 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 0.6618 -0.4305 -0.4286 -0.4218 -0.8068 0.4721 0.4699 0.4547 0.4333 -0.8945 0.4642 -0.9026 0.4539 0.4735 0.4594 -0.9097 0.4580 -0.9184 0.4539 -0.9708 0.4290 3.7258 0.9596 0.9631 0.9679 1.8404 0.7956 0.8016 0.8185 0.8392 1.6822 0.7699 1.6400 0.8168 0.7984 0.7779 1.6318 0.7778 1.6170 0.7793 1.4933 0.8328 3.7258 0.9596 0.9631 0.9679 1.8404 0.7956 0.8016 0.8185 0.8392 1.6822 0.7699 1.6400 0.8168 0.7984 0.7779 1.6318 0.7778 1.6170 0.7793 1.4933 0.8328 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9122 0.9222 0.9327 0.8896 0.6438 0.1193 0.1268 0.1449 0.6754 0.1451 0.6735 0.1283 0.7153 0.7677 0.1257 0.6581 0.6906 0.7688 0.7723 0.7780 0.7474 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 15 6 17 7 11 7 15 8 17 8 19 9 10 9 12 9 13 11 12 11 14 15 16 17 18 19 20 -0.007902141 -781.206029020291 16.19343 -16.52333 -0.32990 -2.00926 2.86507 0.85581 1.97051 -3.68768 -1.71717 1.94677 4.94829 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5138,.2241,-.1847;-1.2798,-.0263,-1.5553;-2.1464,1.4801,-.0788;-2.386,-.7672,.2972;-.2844,.1867,.5842;.1503,1.0652,.6133;-.108,-.9972,1.9258;1.2293,2.4099,-.5665;1.4199,-2.61,1.7677;1.8545,-.8829,-.881;1.4658,-1.458,-1.5491;1.6797,1.6644,-2.1464;1.843,.7722,-1.7865;1.0885,-.5955,-.3416;.8113,1.5879,-2.556;.9353,2.6545,.3359;.1582,3.204,.1923;-.019,-1.717,2.5814;-.741,-2.3155,2.3662;2.1542,-2.9813,1.2487;2.219,-2.3726,.5011; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 648.6366166387 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.217e-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 0.012 sec Total time needed 0.018 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5138,.2241,-.1847;-1.2798,-.0263,-1.5553;-2.1464,1.4801,-.0788;-2.386,-.7672,.2972;-.2844,.1867,.5842;.1503,1.0652,.6133;-.108,-.9972,1.9258;1.2293,2.4099,-.5665;1.4199,-2.61,1.7677;1.8545,-.8829,-.881;1.4658,-1.458,-1.5491;1.6797,1.6644,-2.1464;1.843,.7722,-1.7865;1.0885,-.5955,-.3416;.8113,1.5879,-2.556;.9353,2.6545,.3359;.1582,3.204,.1923;-.019,-1.717,2.5814;-.741,-2.3155,2.3662;2.1542,-2.9813,1.2487;2.219,-2.3726,.5011; 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 1534 GEPOL Volume 1052.7436 GEPOL Surface-area 790.6718 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26928014 648.63661664 -1429.90589678 -2390.57821488 960.67231810 -0.12281468 -1557.81613604 776.54685590 2.00608131 46.000014101356 46.000014101356 92.000028202712 -49.194573162703 -4.180296303178 -53.374869465881 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -680.9874 -680.9711 -680.9353 -530.3156 -530.1679 -530.0630 -529.9308 -529.5707 -529.3383 -191.3375 -34.9346 -33.6521 -33.5819 -30.4067 -30.1094 -29.9733 -29.8408 -29.3273 -29.1346 -16.6744 -16.0129 -15.8630 -15.7406 -15.7114 -15.3014 -15.2084 -14.5752 -14.4374 -13.0356 -12.6285 -12.5751 -12.3163 -12.2188 -12.1797 -12.0988 -11.8322 -11.4137 -11.3329 -10.9112 -10.5587 -10.0914 -10.0299 -9.8770 -9.7885 -9.4701 -9.4604 3.1271 4.1329 4.5796 5.3499 6.3526 6.5965 7.1588 7.6078 7.7809 8.4194 8.5382 8.7991 8.9786 9.3361 10.8077 13.1805 13.5700 13.9354 15.4397 22.8131 23.1654 23.5441 24.2762 24.7682 25.1238 25.6429 26.1504 26.4223 26.6457 26.7162 27.2647 27.3848 27.6383 28.2770 28.2942 28.7434 29.4794 29.8935 30.5004 30.9087 31.2156 31.3050 31.6441 32.1680 32.3842 32.8488 33.1096 33.1807 33.4244 34.0124 34.2286 34.5734 35.1516 35.5303 35.6585 35.7189 36.6520 36.9974 37.3706 37.8501 38.1641 39.6878 39.8899 40.1181 40.9232 45.3075 46.3776 46.7480 47.0012 47.7985 47.9715 48.1331 48.3565 48.5781 48.6581 48.7799 48.8136 48.9412 49.1998 49.3733 49.4221 49.4803 49.6495 49.9872 50.2638 50.7385 51.0043 51.4907 52.2018 52.4309 53.2014 54.1462 54.6990 55.3437 56.4161 57.3632 63.4762 66.2924 66.6870 67.3264 68.2265 68.4262 68.8145 69.0757 70.4123 72.0090 73.2122 73.3579 74.0646 74.2400 74.5327 75.9674 84.3913 87.2724 89.1195 89.3575 270.9671 687.5841 690.6226 692.9389 693.9224 694.3186 697.1604 890.6303 890.9694 898.6198 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.661518 -0.430127 -0.428659 -0.422038 -0.807421 0.472647 0.470112 0.455103 0.433189 -0.895090 0.464015 -0.902475 0.454192 0.473957 0.459583 -0.909917 0.458069 -0.918609 0.453863 -0.970729 0.428816 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3385 9.4301 9.4287 9.4220 8.8074 0.5274 0.5299 0.5449 0.5668 8.8951 0.5360 8.9025 0.5458 0.5260 0.5404 8.9099 0.5419 8.9186 0.5461 8.9707 0.5712 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 0.6615 -0.4301 -0.4287 -0.4220 -0.8074 0.4726 0.4701 0.4551 0.4332 -0.8951 0.4640 -0.9025 0.4542 0.4740 0.4596 -0.9099 0.4581 -0.9186 0.4539 -0.9707 0.4288 3.7263 0.9599 0.9631 0.9676 1.8398 0.7952 0.8015 0.8181 0.8393 1.6813 0.7701 1.6402 0.8166 0.7980 0.7773 1.6318 0.7776 1.6170 0.7794 1.4933 0.8330 3.7263 0.9599 0.9631 0.9676 1.8398 0.7952 0.8015 0.8181 0.8393 1.6813 0.7701 1.6402 0.8166 0.7980 0.7773 1.6318 0.7776 1.6170 0.7794 1.4933 0.8330 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9137 0.9225 0.9322 0.8886 0.6427 0.1198 0.1278 0.1456 0.6747 0.1456 0.6726 0.1287 0.7150 0.7680 0.1259 0.6568 0.6901 0.7692 0.7724 0.7779 0.7476 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 15 6 17 7 11 7 15 8 17 8 19 9 10 9 12 9 13 11 12 11 14 15 16 17 18 19 20 -0.007895125 -781.206089263742 16.20086 -16.53621 -0.33535 -1.92978 2.80053 0.87075 1.90621 -3.66675 -1.76054 1.99253 5.06460 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5139,.2049,-.1777;-1.2917,-.0386,-1.5507;-2.1564,1.4543,-.0599;-2.3731,-.7958,.308;-.2762,.1743,.5782;.1535,1.056,.608;-.1184,-.9913,1.9327;1.242,2.4007,-.5585;1.4175,-2.5786,1.7815;1.8273,-.8949,-.918;1.4288,-1.4658,-1.5842;1.7102,1.6778,-2.1343;1.8552,.7741,-1.7942;1.068,-.6004,-.3715;.8527,1.6259,-2.5692;.9421,2.6379,.3445;.1723,3.1994,.2015;-.0338,-1.7091,2.5915;-.7452,-2.3155,2.3647;2.1632,-2.9394,1.2703;2.2066,-2.3501,.5054; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 648.8987447399 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.208e-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 0.016 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5139,.2049,-.1777;-1.2917,-.0386,-1.5507;-2.1564,1.4543,-.0599;-2.3731,-.7958,.308;-.2762,.1743,.5782;.1535,1.056,.608;-.1184,-.9913,1.9327;1.242,2.4007,-.5585;1.4175,-2.5786,1.7815;1.8273,-.8949,-.918;1.4288,-1.4658,-1.5842;1.7102,1.6778,-2.1343;1.8552,.7741,-1.7942;1.068,-.6004,-.3715;.8527,1.6259,-2.5692;.9421,2.6379,.3445;.1723,3.1994,.2015;-.0338,-1.7091,2.5915;-.7452,-2.3155,2.3647;2.1632,-2.9394,1.2703;2.2066,-2.3501,.5054; 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 1525 GEPOL Volume 1051.6428 GEPOL Surface-area 791.7206 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26948648 648.89874474 -1430.16823122 -2391.15251912 960.98428791 -0.12324158 -1557.81577388 776.54628740 2.00608231 46.000009966802 46.000009966802 92.000019933604 -49.194752988953 -4.180559083141 -53.375312072094 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -680.9872 -680.9694 -680.9331 -530.2984 -530.1713 -530.0623 -529.9280 -529.5730 -529.3402 -191.3332 -34.9384 -33.6517 -33.5846 -30.3979 -30.0964 -29.9720 -29.8345 -29.3219 -29.1310 -16.6774 -16.0176 -15.8616 -15.7418 -15.7183 -15.3057 -15.2067 -14.5761 -14.4402 -13.0388 -12.6270 -12.5679 -12.3137 -12.2049 -12.1707 -12.1001 -11.8312 -11.4096 -11.3304 -10.9095 -10.5585 -10.0852 -10.0259 -9.8758 -9.7813 -9.4732 -9.4611 3.1357 4.1341 4.5783 5.3444 6.3382 6.6134 7.1751 7.6141 7.7786 8.3795 8.5729 8.7989 9.0049 9.3620 10.8660 13.1743 13.5865 13.9204 15.4581 22.8232 23.1797 23.5427 24.2852 24.7335 25.1066 25.6398 26.1679 26.4316 26.6580 26.7289 27.2696 27.3760 27.6432 28.2292 28.3116 28.7339 29.4727 29.8674 30.5144 30.9288 31.2603 31.3270 31.6477 32.1414 32.4325 32.8620 33.0928 33.1597 33.3844 34.0088 34.2354 34.5896 35.2075 35.5220 35.6452 35.7757 36.5684 36.9713 37.2735 37.8307 38.1187 39.6434 39.9236 40.0878 40.9289 45.3153 46.3976 46.7652 46.9945 47.7733 47.9846 48.1502 48.3448 48.5682 48.6781 48.8007 48.8109 48.9399 49.1988 49.3967 49.4332 49.4803 49.6752 50.0090 50.2669 50.8009 51.0157 51.5076 52.2576 52.4281 53.2267 54.1136 54.6763 55.2963 56.4197 57.3531 63.4794 66.3014 66.6935 67.3397 68.2672 68.5286 68.8410 69.1129 70.4391 72.0306 73.2081 73.4021 74.1199 74.3060 74.5622 75.9871 84.3798 87.2669 89.1282 89.3749 270.9689 687.5861 690.6240 693.0365 693.9321 694.3427 697.2363 890.6520 890.9633 898.6286 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.661106 -0.429667 -0.428075 -0.422190 -0.808828 0.473446 0.470616 0.455682 0.433139 -0.896529 0.463560 -0.902270 0.454722 0.474993 0.460009 -0.910366 0.458140 -0.918860 0.453674 -0.970776 0.428474 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3389 9.4297 9.4281 9.4222 8.8088 0.5266 0.5294 0.5443 0.5669 8.8965 0.5364 8.9023 0.5453 0.5250 0.5400 8.9104 0.5419 8.9189 0.5463 8.9708 0.5715 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 0.6611 -0.4297 -0.4281 -0.4222 -0.8088 0.4734 0.4706 0.4557 0.4331 -0.8965 0.4636 -0.9023 0.4547 0.4750 0.4600 -0.9104 0.4581 -0.9189 0.4537 -0.9708 0.4285 3.7271 0.9603 0.9638 0.9675 1.8384 0.7948 0.8011 0.8176 0.8395 1.6794 0.7707 1.6407 0.8162 0.7971 0.7761 1.6316 0.7773 1.6171 0.7798 1.4929 0.8333 3.7271 0.9603 0.9638 0.9675 1.8384 0.7948 0.8011 0.8176 0.8395 1.6794 0.7707 1.6407 0.8162 0.7971 0.7761 1.6316 0.7773 1.6171 0.7798 1.4929 0.8333 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9157 0.9240 0.9318 0.8858 0.6406 0.1207 0.1300 0.1471 0.6735 0.1469 0.6707 0.1296 0.7142 0.7685 0.1262 0.6535 0.6893 0.7698 0.7726 0.7779 0.7481 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 15 6 17 7 11 7 15 8 17 8 19 9 10 9 12 9 13 11 12 11 14 15 16 17 18 19 20 -0.007889001 -781.206184095510 16.20530 -16.55874 -0.35344 -1.75157 2.65672 0.90515 1.78946 -3.62678 -1.83733 2.07846 5.28302 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5135,.2049,-.1789;-1.2895,-.0391,-1.5516;-2.1564,1.4537,-.0627;-2.3723,-.7962,.3056;-.2771,.1749,.5788;.1551,1.0552,.608;-.1161,-.9904,1.9329;1.244,2.4008,-.5585;1.4167,-2.5789,1.7792;1.8274,-.8923,-.9154;1.4313,-1.463,-1.5829;1.7072,1.676,-2.1353;1.8573,.7743,-1.7944;1.067,-.5991,-.3699;.8474,1.6204,-2.5623;.944,2.6381,.3444;.1709,3.1943,.2022;-.0316,-1.7086,2.5913;-.747,-2.3112,2.3683;2.1572,-2.9422,1.2632;2.2089,-2.3464,.5061; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.1166959541 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.206e-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 0.014 sec Total time needed 0.020 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5135,.2049,-.1789;-1.2895,-.0391,-1.5516;-2.1564,1.4537,-.0627;-2.3723,-.7962,.3056;-.2771,.1749,.5788;.1551,1.0552,.608;-.1161,-.9904,1.9329;1.244,2.4008,-.5585;1.4167,-2.5789,1.7792;1.8274,-.8923,-.9154;1.4313,-1.463,-1.5829;1.7072,1.676,-2.1353;1.8573,.7743,-1.7944;1.067,-.5991,-.3699;.8474,1.6204,-2.5623;.944,2.6381,.3444;.1709,3.1943,.2022;-.0316,-1.7086,2.5913;-.747,-2.3112,2.3683;2.1572,-2.9422,1.2632;2.2089,-2.3464,.5061; 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 1526 GEPOL Volume 1051.4850 GEPOL Surface-area 791.1356 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26953233 649.11669595 -1430.38622829 -2391.57540800 961.18917972 -0.12298220 -1557.82809599 776.55856366 2.00606647 46.000007950738 46.000007950738 92.000015901477 -49.196353415017 -4.180723374366 -53.377076789383 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -680.9886 -680.9701 -680.9306 -530.2974 -530.1670 -530.0584 -529.9272 -529.5766 -529.3324 -191.3337 -34.9411 -33.6552 -33.5841 -30.4050 -30.0996 -29.9759 -29.8412 -29.3309 -29.1343 -16.6819 -16.0217 -15.8642 -15.7452 -15.7283 -15.3105 -15.2250 -14.5774 -14.4435 -13.0377 -12.6303 -12.5683 -12.3149 -12.2073 -12.1721 -12.1018 -11.8276 -11.4091 -11.3324 -10.9095 -10.5589 -10.0863 -10.0262 -9.8758 -9.7819 -9.4754 -9.4613 3.1403 4.1400 4.5823 5.3560 6.3489 6.6181 7.1744 7.6139 7.7815 8.3985 8.5749 8.8116 9.0088 9.3634 10.8666 13.1783 13.5885 13.9313 15.4648 22.8246 23.1743 23.5444 24.2901 24.7468 25.1071 25.6344 26.1669 26.4164 26.6558 26.7301 27.2736 27.3866 27.6499 28.2334 28.3090 28.7329 29.4761 29.8745 30.5204 30.9327 31.2655 31.3315 31.6484 32.1478 32.4313 32.8650 33.0943 33.1582 33.3918 34.0157 34.2478 34.5955 35.2065 35.5277 35.6474 35.7740 36.5853 36.9828 37.3011 37.8378 38.1290 39.6662 39.9316 40.0717 40.9430 45.3171 46.4013 46.7763 46.9997 47.7759 47.9828 48.1463 48.3451 48.5682 48.6735 48.7935 48.8100 48.9380 49.1983 49.3966 49.4259 49.4737 49.6839 49.9992 50.2667 50.8042 51.0139 51.5123 52.2500 52.4331 53.2299 54.1157 54.6901 55.2985 56.4201 57.3591 63.4848 66.3100 66.7039 67.3462 68.2661 68.5693 68.8484 69.1345 70.4165 72.0338 73.2396 73.4314 74.1251 74.3186 74.6325 76.0038 84.3914 87.2751 89.1330 89.3872 270.9797 687.5973 690.6322 693.0429 693.9421 694.3493 697.2334 890.6598 890.9732 898.6382 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.660846 -0.429767 -0.427682 -0.421898 -0.808720 0.473294 0.470610 0.455655 0.433253 -0.896649 0.463500 -0.902414 0.454764 0.475062 0.460001 -0.910311 0.458099 -0.918869 0.453673 -0.971048 0.428602 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3392 9.4298 9.4277 9.4219 8.8087 0.5267 0.5294 0.5443 0.5667 8.8966 0.5365 8.9024 0.5452 0.5249 0.5400 8.9103 0.5419 8.9189 0.5463 8.9710 0.5714 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 0.6608 -0.4298 -0.4277 -0.4219 -0.8087 0.4733 0.4706 0.4557 0.4333 -0.8966 0.4635 -0.9024 0.4548 0.4751 0.4600 -0.9103 0.4581 -0.9189 0.4537 -0.9710 0.4286 3.7273 0.9601 0.9644 0.9678 1.8384 0.7950 0.8011 0.8177 0.8395 1.6794 0.7708 1.6407 0.8162 0.7971 0.7762 1.6317 0.7774 1.6171 0.7798 1.4927 0.8333 3.7273 0.9601 0.9644 0.9678 1.8384 0.7950 0.8011 0.8177 0.8395 1.6794 0.7708 1.6407 0.8162 0.7971 0.7762 1.6317 0.7774 1.6171 0.7798 1.4927 0.8333 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9153 0.9245 0.9322 0.8856 0.6407 0.1207 0.1302 0.1472 0.6734 0.1469 0.6708 0.1297 0.7141 0.7685 0.1263 0.6533 0.6893 0.7697 0.7726 0.7779 0.7479 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 15 6 17 7 11 7 15 8 17 8 19 9 10 9 12 9 13 11 12 11 14 15 16 17 18 19 20 -0.007895647 -781.206188623289 16.20548 -16.55192 -0.34644 -1.74732 2.65698 0.90966 1.81555 -3.63044 -1.81488 2.05944 5.23469 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5139,.1983,-.1787;-1.2925,-.0426,-1.5524;-2.1611,1.4441,-.0588;-2.367,-.8072,.3062;-.2756,.1709,.5761;.1567,1.0512,.6057;-.1175,-.9881,1.9344;1.2517,2.397,-.5536;1.418,-2.5646,1.7834;1.8212,-.8939,-.9233;1.4226,-1.4617,-1.5914;1.7152,1.6781,-2.1303;1.8546,.7719,-1.7963;1.0629,-.6003,-.375;.8586,1.6326,-2.5663;.9475,2.6321,.3489;.1762,3.1888,.2053;-.0343,-1.7043,2.5953;-.7492,-2.3075,2.3722;2.1555,-2.9292,1.2649;2.2011,-2.3401,.502; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.3436830091 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.204e-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 0.012 sec Total time needed 0.018 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5139,.1983,-.1787;-1.2925,-.0426,-1.5524;-2.1611,1.4441,-.0588;-2.367,-.8072,.3062;-.2756,.1709,.5761;.1567,1.0512,.6057;-.1175,-.9881,1.9344;1.2517,2.397,-.5536;1.418,-2.5646,1.7834;1.8212,-.8939,-.9233;1.4226,-1.4617,-1.5914;1.7152,1.6781,-2.1303;1.8546,.7719,-1.7963;1.0629,-.6003,-.375;.8586,1.6326,-2.5663;.9475,2.6321,.3489;.1762,3.1888,.2053;-.0343,-1.7043,2.5953;-.7492,-2.3075,2.3722;2.1555,-2.9292,1.2649;2.2011,-2.3401,.502; 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 1527 GEPOL Volume 1051.0508 GEPOL Surface-area 791.0383 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26965026 649.34368301 -1430.61333327 -2392.03610746 961.42277419 -0.12312347 -1557.82946138 776.55981112 2.00606501 46.000004717912 46.000004717912 92.000009435823 -49.196766997230 -4.180892848122 -53.377659845352 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -680.9904 -680.9702 -680.9281 -530.2957 -530.1613 -530.0555 -529.9247 -529.5763 -529.3242 -191.3328 -34.9429 -33.6581 -33.5832 -30.4049 -30.1002 -29.9750 -29.8382 -29.3277 -29.1329 -16.6859 -16.0230 -15.8642 -15.7464 -15.7249 -15.3141 -15.2306 -14.5777 -14.4457 -13.0372 -12.6317 -12.5695 -12.3142 -12.2041 -12.1707 -12.1024 -11.8234 -11.4078 -11.3335 -10.9094 -10.5586 -10.0850 -10.0235 -9.8738 -9.7797 -9.4765 -9.4572 3.1456 4.1437 4.5857 5.3565 6.3552 6.6275 7.1825 7.6221 7.7837 8.3866 8.5888 8.8281 9.0223 9.3753 10.8727 13.1760 13.5885 13.9340 15.4691 22.8227 23.1782 23.5452 24.2877 24.7462 25.1005 25.6420 26.1671 26.4237 26.6530 26.7349 27.2830 27.3912 27.6519 28.2304 28.3204 28.7338 29.4798 29.8843 30.5328 30.9464 31.2895 31.3497 31.6543 32.1488 32.4456 32.8767 33.0859 33.1539 33.3831 34.0164 34.2479 34.6141 35.2287 35.5229 35.6462 35.7885 36.5567 36.9791 37.2728 37.8279 38.1232 39.6542 39.9468 40.0838 40.9636 45.3199 46.4043 46.7832 47.0000 47.7768 47.9886 48.1512 48.3417 48.5644 48.6783 48.8011 48.8118 48.9378 49.1963 49.4024 49.4294 49.4736 49.6901 49.9995 50.2719 50.8112 51.0202 51.5200 52.2615 52.4370 53.2453 54.1052 54.6969 55.2866 56.4240 57.3508 63.4846 66.3211 66.7079 67.3745 68.2751 68.6044 68.8805 69.1756 70.4123 72.0342 73.2482 73.4667 74.1354 74.3413 74.6968 76.0276 84.3915 87.2759 89.1354 89.3954 270.9832 687.6058 690.6532 693.0745 693.9732 694.3751 697.2566 890.6681 890.9710 898.6412 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.660702 -0.429896 -0.427280 -0.421780 -0.808999 0.473436 0.470717 0.455764 0.433220 -0.896936 0.463526 -0.902339 0.454858 0.475414 0.459977 -0.910487 0.458126 -0.918926 0.453583 -0.971373 0.428694 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3393 9.4299 9.4273 9.4218 8.8090 0.5266 0.5293 0.5442 0.5668 8.8969 0.5365 8.9023 0.5451 0.5246 0.5400 8.9105 0.5419 8.9189 0.5464 8.9714 0.5713 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 0.6607 -0.4299 -0.4273 -0.4218 -0.8090 0.4734 0.4707 0.4558 0.4332 -0.8969 0.4635 -0.9023 0.4549 0.4754 0.4600 -0.9105 0.4581 -0.9189 0.4536 -0.9714 0.4287 3.7275 0.9599 0.9649 0.9680 1.8382 0.7949 0.8010 0.8177 0.8397 1.6793 0.7708 1.6409 0.8162 0.7968 0.7760 1.6316 0.7773 1.6171 0.7799 1.4923 0.8334 3.7275 0.9599 0.9649 0.9680 1.8382 0.7949 0.8010 0.8177 0.8397 1.6793 0.7708 1.6409 0.8162 0.7968 0.7760 1.6316 0.7773 1.6171 0.7799 1.4923 0.8334 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9154 0.9253 0.9322 0.8849 0.6401 0.1210 0.1309 0.1477 0.6730 0.1474 0.6703 0.1300 0.7139 0.7685 0.1268 0.6522 0.6888 0.7700 0.7726 0.7779 0.7476 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 15 6 17 7 11 7 15 8 17 8 19 9 10 9 12 9 13 11 12 11 14 15 16 17 18 19 20 -0.007899061 -781.206223134063 16.20850 -16.55890 -0.35041 -1.68314 2.60641 0.92327 1.79881 -3.63161 -1.83280 2.08191 5.29180 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5136,.198,-.1807;-1.2898,-.0418,-1.5545;-2.162,1.4433,-.0614;-2.3665,-.8082,.3025;-.2765,.1712,.5761;.1561,1.0513,.606;-.1181,-.9861,1.9359;1.248,2.3948,-.5545;1.4166,-2.5651,1.7804;1.8236,-.8927,-.9202;1.4255,-1.46,-1.5891;1.7127,1.6761,-2.1312;1.8517,.7708,-1.7946;1.0643,-.5983,-.3738;.8545,1.6294,-2.5645;.95,2.6302,.3496;.1807,3.191,.21;-.0328,-1.7022,2.5966;-.7484,-2.3059,2.3752;2.1558,-2.929,1.263;2.1986,-2.341,.4977; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.3957136385 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.204e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5136,.198,-.1807;-1.2898,-.0418,-1.5545;-2.162,1.4433,-.0614;-2.3665,-.8082,.3025;-.2765,.1712,.5761;.1561,1.0513,.606;-.1181,-.9861,1.9359;1.248,2.3948,-.5545;1.4166,-2.5651,1.7804;1.8236,-.8927,-.9202;1.4255,-1.46,-1.5891;1.7127,1.6761,-2.1312;1.8517,.7708,-1.7946;1.0643,-.5983,-.3738;.8545,1.6294,-2.5645;.95,2.6302,.3496;.1807,3.191,.21;-.0328,-1.7022,2.5966;-.7484,-2.3059,2.3752;2.1558,-2.929,1.263;2.1986,-2.341,.4977; 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 1526 GEPOL Volume 1051.1443 GEPOL Surface-area 791.0124 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26968947 649.39571364 -1430.66540311 -2392.13373285 961.46832974 -0.12324894 -1557.82500781 776.55531834 2.00607088 46.000005372169 46.000005372169 92.000010744339 -49.196199609242 -4.180876427602 -53.377076036844 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -680.9898 -680.9717 -680.9282 -530.2996 -530.1643 -530.0558 -529.9252 -529.5761 -529.3224 -191.3334 -34.9429 -33.6592 -33.5824 -30.4084 -30.1030 -29.9725 -29.8384 -29.3171 -29.1311 -16.6869 -16.0233 -15.8630 -15.7440 -15.7228 -15.3135 -15.2165 -14.5776 -14.4460 -13.0364 -12.6316 -12.5731 -12.3145 -12.2083 -12.1721 -12.1018 -11.8234 -11.4079 -11.3345 -10.9097 -10.5581 -10.0852 -10.0246 -9.8750 -9.7789 -9.4766 -9.4531 3.1446 4.1424 4.5836 5.3534 6.3580 6.6251 7.1860 7.6252 7.7831 8.3873 8.5911 8.8263 9.0215 9.3753 10.8700 13.1744 13.5872 13.9359 15.4673 22.8167 23.1730 23.5431 24.2826 24.7469 25.1027 25.6419 26.1637 26.4328 26.6575 26.7365 27.2791 27.3864 27.6541 28.2384 28.3217 28.7397 29.4861 29.8860 30.5275 30.9522 31.2891 31.3569 31.6567 32.1556 32.4471 32.8744 33.0881 33.1578 33.3744 34.0152 34.2457 34.6126 35.2265 35.5218 35.6461 35.7856 36.5614 36.9833 37.2746 37.8289 38.1238 39.6622 39.9466 40.1054 40.9678 45.3215 46.4049 46.7824 46.9999 47.7833 47.9849 48.1487 48.3436 48.5666 48.6777 48.8020 48.8110 48.9407 49.1995 49.4029 49.4322 49.4808 49.6884 49.9962 50.2764 50.7939 51.0196 51.5181 52.2566 52.4381 53.2393 54.1085 54.6995 55.2892 56.4212 57.3589 63.4823 66.3204 66.7154 67.3922 68.2704 68.5885 68.8839 69.1704 70.4058 72.0321 73.2490 73.4638 74.1345 74.3513 74.6584 76.0271 84.3924 87.2724 89.1380 89.3926 270.9821 687.6054 690.6582 693.0832 693.9922 694.3828 697.2608 890.6670 890.9709 898.6407 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.660802 -0.430104 -0.427228 -0.421665 -0.809014 0.473428 0.470669 0.455705 0.433069 -0.896735 0.463636 -0.902475 0.454822 0.475478 0.459965 -0.910390 0.458182 -0.918919 0.453602 -0.971574 0.428745 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3392 9.4301 9.4272 9.4217 8.8090 0.5266 0.5293 0.5443 0.5669 8.8967 0.5364 8.9025 0.5452 0.5245 0.5400 8.9104 0.5418 8.9189 0.5464 8.9716 0.5713 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 0.6608 -0.4301 -0.4272 -0.4217 -0.8090 0.4734 0.4707 0.4557 0.4331 -0.8967 0.4636 -0.9025 0.4548 0.4755 0.4600 -0.9104 0.4582 -0.9189 0.4536 -0.9716 0.4287 3.7274 0.9596 0.9649 0.9681 1.8382 0.7950 0.8011 0.8177 0.8398 1.6799 0.7706 1.6407 0.8162 0.7968 0.7761 1.6317 0.7772 1.6171 0.7799 1.4921 0.8334 3.7274 0.9596 0.9649 0.9681 1.8382 0.7950 0.8011 0.8177 0.8398 1.6799 0.7706 1.6407 0.8162 0.7968 0.7761 1.6317 0.7772 1.6171 0.7799 1.4921 0.8334 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9150 0.9254 0.9324 0.8849 0.6399 0.1210 0.1311 0.1479 0.6731 0.1475 0.6703 0.1299 0.7140 0.7684 0.1271 0.6520 0.6885 0.7699 0.7727 0.7780 0.7471 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 15 6 17 7 11 7 15 8 17 8 19 9 10 9 12 9 13 11 12 11 14 15 16 17 18 19 20 -0.007902274 -781.206227292613 16.19706 -16.55902 -0.36197 -1.67943 2.60524 0.92581 1.82143 -3.64802 -1.82659 2.07956 5.28583 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5136,.198,-.1807;-1.2898,-.0418,-1.5545;-2.162,1.4433,-.0614;-2.3665,-.8082,.3025;-.2765,.1712,.5761;.1561,1.0513,.606;-.1181,-.9861,1.9359;1.248,2.3948,-.5545;1.4166,-2.5651,1.7804;1.8236,-.8927,-.9202;1.4255,-1.46,-1.5891;1.7127,1.6761,-2.1312;1.8517,.7708,-1.7946;1.0643,-.5983,-.3738;.8545,1.6294,-2.5645;.95,2.6302,.3496;.1807,3.191,.21;-.0328,-1.7022,2.5966;-.7484,-2.3059,2.3752;2.1558,-2.929,1.263;2.1986,-2.341,.4977; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.3957136385 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.204e-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 0.015 sec Total time needed 0.020 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5136,.198,-.1807;-1.2898,-.0418,-1.5545;-2.162,1.4433,-.0614;-2.3665,-.8082,.3025;-.2765,.1712,.5761;.1561,1.0513,.606;-.1181,-.9861,1.9359;1.248,2.3948,-.5545;1.4166,-2.5651,1.7804;1.8236,-.8927,-.9202;1.4255,-1.46,-1.5891;1.7127,1.6761,-2.1312;1.8517,.7708,-1.7946;1.0643,-.5983,-.3738;.8545,1.6294,-2.5645;.95,2.6302,.3496;.1807,3.191,.21;-.0328,-1.7022,2.5966;-.7484,-2.3059,2.3752;2.1558,-2.929,1.263;2.1986,-2.341,.4977; 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 1526 GEPOL Volume 1051.1443 GEPOL Surface-area 791.0124 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26970632 649.39571364 -1430.66541996 -2392.13470076 961.46928080 -0.12324897 -1557.82620996 776.55650364 2.00606936 46.000005371960 46.000005371960 92.000010743921 -49.196231452952 -4.180877609854 -53.377109062805 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -680.9900 -680.9715 -680.9283 -530.2997 -530.1645 -530.0567 -529.9271 -529.5769 -529.3287 -191.3337 -34.9430 -33.6592 -33.5825 -30.4086 -30.1033 -29.9733 -29.8387 -29.3194 -29.1317 -16.6871 -16.0234 -15.8633 -15.7444 -15.7228 -15.3138 -15.2185 -14.5777 -14.4461 -13.0367 -12.6319 -12.5734 -12.3149 -12.2089 -12.1723 -12.1022 -11.8248 -11.4080 -11.3346 -10.9097 -10.5584 -10.0853 -10.0247 -9.8754 -9.7796 -9.4770 -9.4554 3.1444 4.1420 4.5834 5.3530 6.3572 6.6249 7.1860 7.6250 7.7830 8.3872 8.5909 8.8255 9.0212 9.3748 10.8698 13.1741 13.5870 13.9357 15.4672 22.8165 23.1728 23.5426 24.2823 24.7464 25.1025 25.6415 26.1627 26.4317 26.6570 26.7362 27.2777 27.3860 27.6536 28.2381 28.3214 28.7394 29.4858 29.8857 30.5269 30.9519 31.2888 31.3567 31.6564 32.1552 32.4469 32.8742 33.0879 33.1577 33.3742 34.0150 34.2454 34.6124 35.2262 35.5218 35.6461 35.7854 36.5612 36.9832 37.2745 37.8288 38.1237 39.6620 39.9464 40.1045 40.9676 45.3213 46.4048 46.7823 46.9994 47.7829 47.9847 48.1484 48.3431 48.5661 48.6773 48.8017 48.8103 48.9401 49.1993 49.4023 49.4317 49.4792 49.6883 49.9959 50.2747 50.7935 51.0192 51.5178 52.2563 52.4379 53.2387 54.1084 54.6983 55.2889 56.4209 57.3587 63.4821 66.3202 66.7152 67.3920 68.2697 68.5876 68.8836 69.1694 70.4056 72.0319 73.2489 73.4634 74.1340 74.3511 74.6569 76.0268 84.3922 87.2722 89.1379 89.3924 270.9818 687.6046 690.6555 693.0826 693.9906 694.3800 697.2601 890.6668 890.9710 898.6406 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.660802 -0.430106 -0.427225 -0.421659 -0.809025 0.473436 0.470679 0.455707 0.433091 -0.896734 0.463644 -0.902477 0.454825 0.475483 0.459961 -0.910402 0.458192 -0.918933 0.453606 -0.971634 0.428768 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3392 9.4301 9.4272 9.4217 8.8090 0.5266 0.5293 0.5443 0.5669 8.8967 0.5364 8.9025 0.5452 0.5245 0.5400 8.9104 0.5418 8.9189 0.5464 8.9716 0.5712 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 0.6608 -0.4301 -0.4272 -0.4217 -0.8090 0.4734 0.4707 0.4557 0.4331 -0.8967 0.4636 -0.9025 0.4548 0.4755 0.4600 -0.9104 0.4582 -0.9189 0.4536 -0.9716 0.4288 3.7274 0.9596 0.9650 0.9681 1.8382 0.7950 0.8010 0.8177 0.8398 1.6799 0.7706 1.6407 0.8162 0.7968 0.7761 1.6317 0.7771 1.6171 0.7799 1.4920 0.8334 3.7274 0.9596 0.9650 0.9681 1.8382 0.7950 0.8010 0.8177 0.8398 1.6799 0.7706 1.6407 0.8162 0.7968 0.7761 1.6317 0.7771 1.6171 0.7799 1.4920 0.8334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9149 0.9255 0.9324 0.8848 0.6399 0.1210 0.1311 0.1479 0.6731 0.1475 0.6703 0.1299 0.7140 0.7684 0.1271 0.6520 0.6885 0.7699 0.7727 0.7780 0.7471 0 1 0 2 0 3 0 4 4 5 4 6 4 13 5 15 6 17 7 11 7 15 8 17 8 19 9 10 9 12 9 13 11 12 11 14 15 16 17 18 19 20 -0.007902274 -781.206244148735 16.19706 -16.55901 -0.36195 -1.67943 2.60528 0.92585 1.82143 -3.64799 -1.82656 2.07955 5.28580