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:-1.6588,.138,-.2435;-1.4714,-1.2298,-.5674;-1.006,.9171,-1.2075;-3.0378,.3985,-.3;-1.0914,.46,1.0477;-1.5138,-.028,1.7613;2.032,.4341,.351;-.4863,2.126,1.8371;2.1128,-1.5427,1.1073;1.2653,-2.0088,-1.668;.3352,-1.8255,-1.4922;2.1201,.6203,-1.4624;1.2832,1.0869,-1.5571;1.6216,-2.2696,-.7918;1.8777,-.3168,-1.6209;-.0231,2.8509,2.2805;.891,2.5557,2.2864;1.8298,.1932,1.2784;.8607,.2436,1.313;2.2381,-2.4876,.8699;3.1876,-2.5819,.7527; 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 647.6278936963 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 2.179e-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;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:-1.6588,.138,-.2435;-1.4714,-1.2298,-.5674;-1.006,.9171,-1.2075;-3.0378,.3985,-.3;-1.0914,.46,1.0477;-1.5138,-.028,1.7613;2.032,.4341,.351;-.4863,2.126,1.8371;2.1128,-1.5427,1.1073;1.2653,-2.0088,-1.668;.3352,-1.8255,-1.4922;2.1201,.6203,-1.4624;1.2832,1.0869,-1.5571;1.6216,-2.2696,-.7918;1.8777,-.3168,-1.6209;-.0231,2.8509,2.2805;.891,2.5557,2.2864;1.8298,.1932,1.2784;.8607,.2436,1.313;2.2381,-2.4876,.8699;3.1876,-2.5819,.7527; 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 1521 GEPOL Volume 1045.2832 GEPOL Surface-area 778.4229 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27019328 647.62789370 -1428.89808698 -2388.45248669 959.55439971 -0.11781210 -1557.83535205 776.56515876 2.00605878 45.999979508585 45.999979508585 91.999959017170 -49.195192196630 -4.178927520596 -53.374119717227 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 -681.2262 -681.2177 -681.0652 -529.9782 -529.9758 -529.9274 -529.9227 -529.8416 -529.6188 -191.5145 -35.1453 -33.8790 -33.7638 -30.3108 -29.9169 -29.8898 -29.7225 -29.5059 -29.4278 -16.9108 -15.8666 -15.7316 -15.6539 -15.6198 -15.4999 -15.4267 -14.7734 -14.6365 -13.0194 -12.8123 -12.5780 -12.3440 -12.3062 -12.1370 -12.0021 -11.9611 -11.6046 -11.5121 -11.0852 -10.6236 -9.9491 -9.9113 -9.8522 -9.7271 -9.6861 -9.6764 3.1360 4.3130 4.8492 5.1084 5.7110 6.5603 7.3142 7.4430 7.8424 8.1856 8.7174 9.0561 9.2164 9.5190 10.7280 13.0637 13.3344 13.9934 15.4352 22.4507 23.3972 23.8157 23.9310 24.5069 24.8416 25.2794 25.9567 26.0868 26.5298 26.8223 26.9246 27.1298 27.6464 27.6938 28.6356 28.8452 29.0246 30.2855 30.5108 30.7539 31.0377 31.6201 31.7421 32.0634 32.4027 32.6254 33.1114 33.1197 33.3557 33.5398 34.1122 34.4019 34.5287 35.0984 35.2433 35.5773 36.8143 37.4604 37.7926 38.1036 38.9628 40.2235 40.4152 41.3888 42.7908 45.2387 46.4946 46.9786 47.8708 48.0830 48.2226 48.3628 48.4049 48.5267 48.7663 48.8672 48.9227 49.0559 49.2037 49.3403 49.4544 49.4698 49.5353 49.5764 49.6831 50.0934 50.3109 50.6611 51.7087 52.3147 53.4300 53.8885 54.2603 55.0754 56.0613 56.9176 63.4176 66.0446 66.9270 67.4815 67.6623 68.1852 68.5551 69.2787 69.6130 71.9548 73.1973 73.8750 74.1418 74.3622 74.8724 75.0362 84.7555 87.2865 89.2197 89.3914 271.2360 687.7884 690.8753 693.0775 693.1365 694.6355 696.3434 890.3307 891.0708 898.6778 -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 0.672408 -0.427689 -0.416660 -0.417686 -0.752993 0.470848 0.446183 0.448955 0.454911 -0.928786 0.453769 -0.918150 0.451789 0.450078 0.449681 -0.942941 0.439366 -0.933342 0.457523 -0.914560 0.457296 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 4.3276 9.4277 9.4167 9.4177 8.7530 0.5292 0.5538 0.5510 0.5451 8.9288 0.5462 8.9182 0.5482 0.5499 0.5503 8.9429 0.5606 8.9333 0.5425 8.9146 0.5427 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 0.6724 -0.4277 -0.4167 -0.4177 -0.7530 0.4708 0.4462 0.4490 0.4549 -0.9288 0.4538 -0.9182 0.4518 0.4501 0.4497 -0.9429 0.4394 -0.9333 0.4575 -0.9146 0.4573 3.7032 0.9716 0.9769 0.9747 1.8974 0.7567 0.8285 0.8184 0.8209 1.6099 0.8019 1.6199 0.7946 0.8256 0.8262 1.5285 0.8002 1.6152 0.8089 1.6237 0.7750 3.7032 0.9716 0.9769 0.9747 1.8974 0.7567 0.8285 0.8184 0.8209 1.6099 0.8019 1.6199 0.7946 0.8256 0.8262 1.5285 0.8002 1.6152 0.8089 1.6237 0.7750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8754 0.9060 0.9425 0.9186 0.7483 0.1467 0.6822 0.7217 0.1564 0.6631 0.7398 0.6730 0.1522 0.7601 0.6737 0.1533 0.7846 0.7049 0.7769 0 1 0 2 0 3 0 4 4 5 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007811083 -781.207193994937 18.25864 -16.95789 1.30075 -1.98145 0.82296 -1.15849 5.86520 -5.09494 0.77026 1.90456 4.84101 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:-1.6564,.1394,-.2416;-1.4655,-1.2272,-.5727;-1.0069,.9266,-1.2034;-3.0363,.3982,-.2956;-1.0897,.4574,1.0516;-1.5111,-.0321,1.7649;2.0313,.4279,.3516;-.49,2.121,1.8425;2.1142,-1.5416,1.1079;1.266,-2.0099,-1.6693;.3359,-1.8248,-1.4946;2.1215,.6189,-1.4621;1.2861,1.0875,-1.5604;1.6199,-2.2721,-.7925;1.8755,-.3173,-1.6212;-.0266,2.8572,2.2689;.8873,2.5608,2.2849;1.8288,.1925,1.2802;.8595,.2418,1.313;2.2367,-2.487,.8695;3.1867,-2.5836,.753; 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 647.5976860530 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 2.188e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.044 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:-1.6564,.1394,-.2416;-1.4655,-1.2272,-.5727;-1.0069,.9266,-1.2034;-3.0363,.3982,-.2956;-1.0897,.4574,1.0516;-1.5111,-.0321,1.7649;2.0313,.4279,.3516;-.49,2.121,1.8425;2.1142,-1.5416,1.1079;1.266,-2.0099,-1.6693;.3359,-1.8248,-1.4946;2.1215,.6189,-1.4621;1.2861,1.0875,-1.5604;1.6199,-2.2721,-.7925;1.8755,-.3173,-1.6212;-.0266,2.8572,2.2689;.8873,2.5608,2.2849;1.8288,.1925,1.2802;.8595,.2418,1.313;2.2367,-2.487,.8695;3.1867,-2.5836,.753; 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 1520 GEPOL Volume 1045.3831 GEPOL Surface-area 778.4849 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27024009 647.59768605 -1428.86792614 -2388.40019398 959.53226783 -0.11800261 -1557.82162440 776.55138431 2.00607668 45.999981056659 45.999981056659 91.999962113317 -49.193596533260 -4.178789242272 -53.372385775532 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 -681.2250 -681.2199 -681.0649 -529.9837 -529.9780 -529.9286 -529.9194 -529.8521 -529.6163 -191.5288 -35.1361 -33.8720 -33.7636 -30.3093 -29.9152 -29.8885 -29.7174 -29.5029 -29.4264 -16.9118 -15.8625 -15.7250 -15.6533 -15.6139 -15.4944 -15.4179 -14.7700 -14.6307 -13.0182 -12.8141 -12.5774 -12.3441 -12.3040 -12.1394 -12.0023 -11.9607 -11.6062 -11.5104 -11.0869 -10.6239 -9.9494 -9.9104 -9.8518 -9.7290 -9.6845 -9.6779 3.1364 4.3109 4.8443 5.1066 5.7101 6.5595 7.3215 7.4444 7.8432 8.1734 8.7141 9.0592 9.2153 9.5167 10.7019 13.0459 13.3169 13.9783 15.3981 22.4507 23.3887 23.8139 23.9330 24.5057 24.8389 25.2762 25.9525 26.0871 26.5297 26.8289 26.9191 27.1342 27.6570 27.7033 28.6355 28.8424 29.0243 30.2856 30.5075 30.7547 31.0444 31.6165 31.7541 32.0690 32.4051 32.6246 33.1108 33.1260 33.3524 33.5500 34.1153 34.4014 34.5199 35.1011 35.2554 35.5661 36.8074 37.4417 37.7812 38.1083 38.9504 40.2080 40.4094 41.3848 42.7949 45.2220 46.4605 46.9575 47.8655 48.0713 48.2183 48.3596 48.4025 48.5255 48.7703 48.8683 48.9309 49.0514 49.2063 49.3338 49.4333 49.4615 49.5118 49.5538 49.6730 50.0979 50.3154 50.6454 51.7280 52.3047 53.4194 53.8860 54.2567 55.0722 56.0750 56.9052 63.3780 66.0169 66.9012 67.4427 67.6732 68.1517 68.5681 69.2847 69.6289 71.9256 73.2071 73.8816 74.0948 74.3677 74.8617 75.0356 84.7322 87.2543 89.1909 89.3370 271.1825 687.7910 690.8718 693.0831 693.1388 694.6479 696.3547 890.2917 891.0496 898.6433 -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 0.674670 -0.427998 -0.417666 -0.417966 -0.753358 0.471084 0.446098 0.449013 0.454855 -0.928877 0.453747 -0.918023 0.451710 0.450068 0.449674 -0.943076 0.439303 -0.933515 0.457636 -0.914652 0.457273 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 4.3253 9.4280 9.4177 9.4180 8.7534 0.5289 0.5539 0.5510 0.5451 8.9289 0.5463 8.9180 0.5483 0.5499 0.5503 8.9431 0.5607 8.9335 0.5424 8.9147 0.5427 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 0.6747 -0.4280 -0.4177 -0.4180 -0.7534 0.4711 0.4461 0.4490 0.4549 -0.9289 0.4537 -0.9180 0.4517 0.4501 0.4497 -0.9431 0.4393 -0.9335 0.4576 -0.9147 0.4573 3.7002 0.9716 0.9757 0.9744 1.8971 0.7565 0.8286 0.8183 0.8209 1.6099 0.8020 1.6200 0.7945 0.8256 0.8261 1.5283 0.8001 1.6150 0.8088 1.6235 0.7750 3.7002 0.9716 0.9757 0.9744 1.8971 0.7565 0.8286 0.8183 0.8209 1.6099 0.8020 1.6200 0.7945 0.8256 0.8261 1.5283 0.8001 1.6150 0.8088 1.6235 0.7750 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8747 0.9050 0.9421 0.9175 0.7481 0.1467 0.6822 0.7213 0.1567 0.6629 0.7395 0.6731 0.1524 0.7604 0.6736 0.1533 0.7848 0.7045 0.7769 0 1 0 2 0 3 0 4 4 5 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007811743 -781.207252795606 18.24042 -16.94523 1.29519 -2.01641 0.83753 -1.17888 5.86389 -5.07709 0.78680 1.91998 4.88021 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:-1.652,.1436,-.2356;-1.4555,-1.2205,-.5807;-1.0086,.9454,-1.194;-3.0335,.3996,-.2837;-1.084,.4519,1.0605;-1.5038,-.0394,1.7739;2.0279,.4225,.3532;-.4937,2.1216,1.8267;2.111,-1.544,1.1084;1.2679,-2.0119,-1.6733;.3378,-1.8245,-1.4985;2.1257,.6157,-1.4621;1.2913,1.0852,-1.5651;1.6198,-2.2749,-.7959;1.876,-.3198,-1.621;-.0426,2.8547,2.2731;.8786,2.5797,2.2695;1.8273,.1857,1.2818;.8578,.2378,1.3156;2.234,-2.4897,.8678;3.1852,-2.5852,.7537; 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 647.4986550346 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 2.202e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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;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:-1.652,.1436,-.2356;-1.4555,-1.2205,-.5807;-1.0086,.9454,-1.194;-3.0335,.3996,-.2837;-1.084,.4519,1.0605;-1.5038,-.0394,1.7739;2.0279,.4225,.3532;-.4937,2.1216,1.8267;2.111,-1.544,1.1084;1.2679,-2.0119,-1.6733;.3378,-1.8245,-1.4985;2.1257,.6157,-1.4621;1.2913,1.0852,-1.5651;1.6198,-2.2749,-.7959;1.876,-.3198,-1.621;-.0426,2.8547,2.2731;.8786,2.5797,2.2695;1.8273,.1857,1.2818;.8578,.2378,1.3156;2.234,-2.4897,.8678;3.1852,-2.5852,.7537; 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 1519 GEPOL Volume 1045.6916 GEPOL Surface-area 778.7203 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27026199 647.49865503 -1428.76891703 -2388.20128076 959.43236374 -0.11793762 -1557.80658211 776.53632012 2.00609623 45.999982004273 45.999982004273 91.999964008545 -49.191620170362 -4.178615382724 -53.370235553086 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 -681.2385 -681.2249 -681.0740 -529.9844 -529.9804 -529.9315 -529.9196 -529.8634 -529.6198 -191.5619 -35.1236 -33.8632 -33.7668 -30.3065 -29.9110 -29.8878 -29.7144 -29.4989 -29.4229 -16.9166 -15.8561 -15.7143 -15.6480 -15.6064 -15.4897 -15.4082 -14.7662 -14.6234 -13.0196 -12.8187 -12.5781 -12.3482 -12.3044 -12.1404 -12.0014 -11.9615 -11.6107 -11.5118 -11.0933 -10.6229 -9.9472 -9.9098 -9.8516 -9.7313 -9.6869 -9.6772 3.1349 4.3090 4.8384 5.1003 5.7097 6.5548 7.3131 7.4420 7.8412 8.1607 8.7097 9.0749 9.2236 9.5230 10.6940 13.0035 13.2906 13.9497 15.3247 22.4326 23.3775 23.8064 23.9312 24.5043 24.8242 25.2749 25.9468 26.0849 26.5059 26.8062 26.9237 27.1434 27.6667 27.7266 28.6437 28.8523 29.0396 30.2696 30.5069 30.7558 31.0659 31.5977 31.7719 32.0790 32.4065 32.6297 33.1073 33.1330 33.3490 33.5678 34.1033 34.4017 34.5017 35.0972 35.2690 35.5467 36.7936 37.4045 37.7597 38.0768 38.9381 40.2074 40.4000 41.3714 42.8091 45.1963 46.4003 46.9147 47.8563 48.0384 48.2112 48.3525 48.3987 48.5323 48.7753 48.8704 48.9361 49.0468 49.2109 49.3072 49.3772 49.4471 49.4836 49.5204 49.6607 50.1020 50.3172 50.6288 51.7333 52.2817 53.4231 53.8803 54.2611 55.0680 56.1262 56.8859 63.3098 65.9578 66.8488 67.4176 67.6946 68.0508 68.5763 69.3045 69.6372 71.8740 73.1744 73.8763 74.0811 74.3743 74.8651 75.0763 84.6462 87.1889 89.1303 89.2359 271.0537 687.7980 690.8810 693.0982 693.1345 694.6684 696.3760 890.2218 890.9998 898.5799 -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 0.678934 -0.428475 -0.419822 -0.418263 -0.753995 0.471576 0.445907 0.449685 0.454946 -0.928924 0.453649 -0.917930 0.451547 0.450017 0.449554 -0.943873 0.439414 -0.933933 0.458011 -0.915102 0.457077 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 4.3211 9.4285 9.4198 9.4183 8.7540 0.5284 0.5541 0.5503 0.5451 8.9289 0.5464 8.9179 0.5485 0.5500 0.5504 8.9439 0.5606 8.9339 0.5420 8.9151 0.5429 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 0.6789 -0.4285 -0.4198 -0.4183 -0.7540 0.4716 0.4459 0.4497 0.4549 -0.9289 0.4536 -0.9179 0.4515 0.4500 0.4496 -0.9439 0.4394 -0.9339 0.4580 -0.9151 0.4571 3.6943 0.9715 0.9730 0.9742 1.8968 0.7562 0.8287 0.8178 0.8208 1.6100 0.8023 1.6199 0.7945 0.8256 0.8262 1.5275 0.7996 1.6145 0.8087 1.6229 0.7752 3.6943 0.9715 0.9730 0.9742 1.8968 0.7562 0.8287 0.8178 0.8208 1.6100 0.8023 1.6199 0.7945 0.8256 0.8262 1.5275 0.7996 1.6145 0.8087 1.6229 0.7752 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8736 0.9025 0.9418 0.9152 0.7476 0.1464 0.6827 0.7199 0.1575 0.6620 0.7391 0.6732 0.1528 0.7609 0.6734 0.1532 0.7852 0.7034 0.7771 0 1 0 2 0 3 0 4 4 5 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007814557 -781.207301675647 18.21527 -16.91997 1.29530 -2.06009 0.89845 -1.16165 5.80342 -5.04786 0.75557 1.89686 4.82145 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:-1.6515,.1463,-.2326;-1.4541,-1.2162,-.5832;-1.0109,.9519,-1.1899;-3.0333,.4005,-.2768;-1.0798,.4497,1.0627;-1.4987,-.0419,1.7763;2.0278,.4224,.3544;-.4976,2.118,1.829;2.1077,-1.5469,1.1074;1.2694,-2.0121,-1.6754;.3396,-1.8243,-1.5001;2.1279,.6145,-1.4616;1.2931,1.0833,-1.5653;1.6216,-2.2746,-.7979;1.8795,-.3213,-1.6211;-.0484,2.8593,2.2637;.8732,2.5866,2.2654;1.827,.1814,1.2818;.8575,.2357,1.3164;2.2328,-2.4925,.8671;3.184,-2.5861,.754; 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 647.5466780388 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 2.200e-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 0.016 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:-1.6515,.1463,-.2326;-1.4541,-1.2162,-.5832;-1.0109,.9519,-1.1899;-3.0333,.4005,-.2768;-1.0798,.4497,1.0627;-1.4987,-.0419,1.7763;2.0278,.4224,.3544;-.4976,2.118,1.829;2.1077,-1.5469,1.1074;1.2694,-2.0121,-1.6754;.3396,-1.8243,-1.5001;2.1279,.6145,-1.4616;1.2931,1.0833,-1.5653;1.6216,-2.2746,-.7979;1.8795,-.3213,-1.6211;-.0484,2.8593,2.2637;.8732,2.5866,2.2654;1.827,.1814,1.2818;.8575,.2357,1.3164;2.2328,-2.4925,.8671;3.184,-2.5861,.754; 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 1519 GEPOL Volume 1045.5754 GEPOL Surface-area 778.7319 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27029253 647.54667804 -1428.81697057 -2388.29773802 959.48076745 -0.11804621 -1557.80650692 776.53621439 2.00609640 45.999982179348 45.999982179348 91.999964358696 -49.191820937086 -4.178675742277 -53.370496679364 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 -681.2345 -681.2167 -681.0757 -529.9774 -529.9765 -529.9314 -529.9167 -529.8720 -529.6120 -191.5589 -35.1222 -33.8591 -33.7673 -30.3056 -29.9097 -29.8882 -29.7160 -29.4997 -29.4226 -16.9187 -15.8568 -15.7141 -15.6461 -15.6070 -15.4905 -15.4091 -14.7653 -14.6221 -13.0220 -12.8184 -12.5751 -12.3479 -12.3026 -12.1384 -11.9995 -11.9613 -11.6077 -11.5107 -11.0918 -10.6236 -9.9446 -9.9089 -9.8513 -9.7323 -9.6878 -9.6746 3.1365 4.3090 4.8391 5.1008 5.7099 6.5588 7.3213 7.4480 7.8402 8.1615 8.7116 9.0853 9.2208 9.5258 10.6972 13.0079 13.2901 13.9528 15.3246 22.4277 23.3805 23.8084 23.9341 24.5088 24.8261 25.2711 25.9455 26.0862 26.5095 26.8129 26.9235 27.1448 27.6664 27.7305 28.6478 28.8527 29.0483 30.2648 30.5057 30.7579 31.0745 31.5911 31.7770 32.0806 32.4042 32.6292 33.1060 33.1333 33.3456 33.5719 34.1069 34.3987 34.5014 35.0945 35.2834 35.5515 36.7950 37.4096 37.7622 38.0893 38.9420 40.2089 40.4013 41.3576 42.8194 45.1989 46.4068 46.9206 47.8586 48.0333 48.2139 48.3526 48.3965 48.5358 48.7764 48.8704 48.9354 49.0467 49.2089 49.3082 49.3805 49.4503 49.4861 49.5149 49.6616 50.1052 50.3159 50.6258 51.7319 52.2852 53.4163 53.8724 54.2685 55.0669 56.1469 56.8924 63.3197 65.9536 66.8609 67.4133 67.6954 68.0681 68.5838 69.3208 69.6359 71.8788 73.2041 73.8761 74.1116 74.3750 74.8756 75.0919 84.6631 87.1913 89.1323 89.2440 271.0622 687.8054 690.8966 693.1102 693.1351 694.6836 696.3820 890.2295 891.0010 898.5850 -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 0.678931 -0.428380 -0.419832 -0.418134 -0.754057 0.471801 0.445856 0.449793 0.454970 -0.928793 0.453557 -0.917878 0.451488 0.449979 0.449521 -0.943994 0.439412 -0.934199 0.458209 -0.915190 0.456940 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 4.3211 9.4284 9.4198 9.4181 8.7541 0.5282 0.5541 0.5502 0.5450 8.9288 0.5464 8.9179 0.5485 0.5500 0.5505 8.9440 0.5606 8.9342 0.5418 8.9152 0.5431 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 0.6789 -0.4284 -0.4198 -0.4181 -0.7541 0.4718 0.4459 0.4498 0.4550 -0.9288 0.4536 -0.9179 0.4515 0.4500 0.4495 -0.9440 0.4394 -0.9342 0.4582 -0.9152 0.4569 3.6943 0.9715 0.9729 0.9744 1.8970 0.7560 0.8287 0.8178 0.8209 1.6101 0.8024 1.6199 0.7945 0.8256 0.8262 1.5273 0.7995 1.6142 0.8086 1.6228 0.7753 3.6943 0.9715 0.9729 0.9744 1.8970 0.7560 0.8287 0.8178 0.8209 1.6101 0.8024 1.6199 0.7945 0.8256 0.8262 1.5273 0.7995 1.6142 0.8086 1.6228 0.7753 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8738 0.9027 0.9420 0.9145 0.7474 0.1462 0.6829 0.7194 0.1578 0.6617 0.7393 0.6731 0.1528 0.7610 0.6734 0.1533 0.7855 0.7029 0.7772 0 1 0 2 0 3 0 4 4 5 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007815163 -781.207336881021 18.21536 -16.92200 1.29336 -2.08615 0.92332 -1.16283 5.78972 -5.02045 0.76927 1.90177 4.83392 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:-1.652,.1493,-.2286;-1.4555,-1.2111,-.584;-1.0153,.957,-1.1849;-3.0337,.4019,-.2664;-1.0742,.4481,1.0642;-1.4921,-.0431,1.7784;2.0314,.4158,.3563;-.5025,2.1148,1.8292;2.1078,-1.5485,1.1059;1.2734,-2.0117,-1.6776;.3436,-1.8228,-1.5045;2.1305,.6137,-1.4599;1.2962,1.0834,-1.5636;1.6233,-2.2759,-.7997;1.8833,-.322,-1.622;-.0576,2.8627,2.2563;.8658,2.5972,2.2572;1.8265,.1788,1.2838;.8566,.2313,1.3143;2.2304,-2.4945,.8666;3.1808,-2.5907,.7536; 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 647.6444049998 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 2.190e-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 0.414 sec Total time needed 0.421 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:-1.652,.1493,-.2286;-1.4555,-1.2111,-.584;-1.0153,.957,-1.1849;-3.0337,.4019,-.2664;-1.0742,.4481,1.0642;-1.4921,-.0431,1.7784;2.0314,.4158,.3563;-.5025,2.1148,1.8292;2.1078,-1.5485,1.1059;1.2734,-2.0117,-1.6776;.3436,-1.8228,-1.5045;2.1305,.6137,-1.4599;1.2962,1.0834,-1.5636;1.6233,-2.2759,-.7997;1.8833,-.322,-1.622;-.0576,2.8627,2.2563;.8658,2.5972,2.2572;1.8265,.1788,1.2838;.8566,.2313,1.3143;2.2304,-2.4945,.8666;3.1808,-2.5907,.7536; 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 1524 GEPOL Volume 1045.4919 GEPOL Surface-area 778.7831 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27032715 647.64440500 -1428.91473215 -2388.49608493 959.58135278 -0.11816407 -1557.81888039 776.54855323 2.00608046 45.999981321355 45.999981321355 91.999962642710 -49.193333504637 -4.178872157615 -53.372205662251 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 -681.2254 -681.2155 -681.0767 -529.9771 -529.9764 -529.9346 -529.9111 -529.8732 -529.6077 -191.5479 -35.1284 -33.8609 -33.7687 -30.3072 -29.9116 -29.8903 -29.7197 -29.5024 -29.4228 -16.9220 -15.8605 -15.7178 -15.6498 -15.6108 -15.4950 -15.4134 -14.7678 -14.6258 -13.0250 -12.8158 -12.5717 -12.3463 -12.3009 -12.1399 -12.0012 -11.9614 -11.6048 -11.5116 -11.0891 -10.6234 -9.9439 -9.9092 -9.8499 -9.7337 -9.6900 -9.6729 3.1385 4.3113 4.8389 5.1025 5.7072 6.5608 7.3307 7.4586 7.8375 8.1687 8.7145 9.0988 9.2242 9.5266 10.7179 13.0244 13.3068 13.9699 15.3529 22.4296 23.3793 23.8138 23.9395 24.5180 24.8271 25.2701 25.9429 26.0889 26.5139 26.8185 26.9226 27.1446 27.6647 27.7263 28.6431 28.8619 29.0529 30.2541 30.4998 30.7597 31.0846 31.5828 31.7802 32.0790 32.4042 32.6336 33.1016 33.1351 33.3445 33.5656 34.1108 34.3896 34.5047 35.0887 35.3004 35.5673 36.8018 37.4222 37.7724 38.1000 38.9417 40.2184 40.3964 41.3385 42.8183 45.2190 46.4357 46.9416 47.8633 48.0365 48.2223 48.3527 48.3969 48.5434 48.7774 48.8693 48.9360 49.0383 49.2091 49.3204 49.4060 49.4606 49.4963 49.5193 49.6671 50.1082 50.3124 50.6246 51.7176 52.2826 53.4238 53.8804 54.2680 55.0617 56.1796 56.9100 63.3603 65.9744 66.9051 67.4436 67.6910 68.1083 68.6092 69.3323 69.6477 71.9032 73.2350 73.8971 74.1028 74.3892 74.8825 75.1344 84.7087 87.2211 89.1590 89.2875 271.1094 687.8063 690.9182 693.1159 693.1407 694.7173 696.3804 890.2677 891.0226 898.6234 -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 0.677118 -0.427924 -0.419142 -0.417718 -0.753644 0.471915 0.445772 0.450016 0.454910 -0.928459 0.453485 -0.917893 0.451497 0.450064 0.449675 -0.944392 0.439414 -0.934734 0.458420 -0.915307 0.456927 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 4.3229 9.4279 9.4191 9.4177 8.7536 0.5281 0.5542 0.5500 0.5451 8.9285 0.5465 8.9179 0.5485 0.5499 0.5503 8.9444 0.5606 8.9347 0.5416 8.9153 0.5431 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 0.6771 -0.4279 -0.4191 -0.4177 -0.7536 0.4719 0.4458 0.4500 0.4549 -0.9285 0.4535 -0.9179 0.4515 0.4501 0.4497 -0.9444 0.4394 -0.9347 0.4584 -0.9153 0.4569 3.6967 0.9717 0.9736 0.9750 1.8979 0.7559 0.8288 0.8178 0.8210 1.6105 0.8022 1.6197 0.7943 0.8256 0.8261 1.5269 0.7993 1.6135 0.8086 1.6226 0.7753 3.6967 0.9717 0.9736 0.9750 1.8979 0.7559 0.8288 0.8178 0.8210 1.6105 0.8022 1.6197 0.7943 0.8256 0.8261 1.5269 0.7993 1.6135 0.8086 1.6226 0.7753 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8750 0.9041 0.9425 0.9137 0.7473 0.1461 0.6830 0.7187 0.1582 0.6615 0.7399 0.6731 0.1529 0.7613 0.6732 0.1533 0.7858 0.7022 0.7772 0 1 0 2 0 3 0 4 4 5 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007814835 -781.207371454352 18.23189 -16.93082 1.30107 -2.11733 0.94545 -1.17187 5.75152 -4.99109 0.76043 1.90901 4.85232 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:-1.6516,.1517,-.2234;-1.4567,-1.2065,-.5847;-1.021,.9631,-1.1787;-3.0331,.4034,-.2516;-1.0673,.4463,1.0673;-1.4844,-.045,1.7819;2.0328,.4137,.3582;-.5091,2.1129,1.8258;2.103,-1.556,1.1059;1.2775,-2.011,-1.6815;.348,-1.8206,-1.5092;2.1354,.6126,-1.4582;1.3027,1.0852,-1.5609;1.6261,-2.2777,-.8039;1.887,-.3224,-1.6214;-.0696,2.8698,2.2428;.8552,2.6101,2.25;1.8271,.1709,1.2839;.8573,.229,1.3161;2.2283,-2.5007,.863;3.1791,-2.5952,.7531; 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 647.6719519145 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 2.183e-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 0.014 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;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:-1.6516,.1517,-.2234;-1.4567,-1.2065,-.5847;-1.021,.9631,-1.1787;-3.0331,.4034,-.2516;-1.0673,.4463,1.0673;-1.4844,-.045,1.7819;2.0328,.4137,.3582;-.5091,2.1129,1.8258;2.103,-1.556,1.1059;1.2775,-2.011,-1.6815;.348,-1.8206,-1.5092;2.1354,.6126,-1.4582;1.3027,1.0852,-1.5609;1.6261,-2.2777,-.8039;1.887,-.3224,-1.6214;-.0696,2.8698,2.2428;.8552,2.6101,2.25;1.8271,.1709,1.2839;.8573,.229,1.3161;2.2283,-2.5007,.863;3.1791,-2.5952,.7531; 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 1521 GEPOL Volume 1045.4586 GEPOL Surface-area 778.8828 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27031995 647.67195191 -1428.94227187 -2388.55552310 959.61325123 -0.11830331 -1557.82587184 776.55555189 2.00607139 45.999978902063 45.999978902063 91.999957804127 -49.194355295243 -4.179026771721 -53.373382066964 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 -681.2220 -681.2126 -681.0725 -529.9753 -529.9726 -529.9362 -529.9054 -529.8742 -529.6009 -191.5368 -35.1332 -33.8640 -33.7684 -30.3066 -29.9108 -29.8903 -29.7203 -29.5012 -29.4200 -16.9225 -15.8618 -15.7193 -15.6535 -15.6135 -15.4989 -15.4129 -14.7697 -14.6285 -13.0296 -12.8153 -12.5672 -12.3452 -12.3008 -12.1368 -11.9968 -11.9602 -11.6034 -11.5112 -11.0868 -10.6206 -9.9446 -9.9082 -9.8492 -9.7337 -9.6864 -9.6689 3.1391 4.3111 4.8359 5.1028 5.7026 6.5642 7.3413 7.4698 7.8405 8.1762 8.7159 9.1133 9.2273 9.5327 10.7262 13.0318 13.3281 13.9815 15.3758 22.4244 23.3852 23.8181 23.9434 24.5264 24.8274 25.2626 25.9384 26.0875 26.5175 26.8199 26.9227 27.1527 27.6617 27.7224 28.6419 28.8618 29.0618 30.2401 30.4902 30.7603 31.0947 31.5670 31.7826 32.0748 32.4058 32.6368 33.0965 33.1265 33.3472 33.5600 34.1110 34.3809 34.5064 35.0827 35.3123 35.5780 36.8077 37.4299 37.7817 38.1074 38.9472 40.2201 40.3886 41.2945 42.8210 45.2430 46.4528 46.9595 47.8677 48.0346 48.2322 48.3537 48.3933 48.5558 48.7767 48.8664 48.9335 49.0368 49.2081 49.3297 49.4194 49.4697 49.5057 49.5234 49.6756 50.1136 50.3094 50.6260 51.7087 52.2873 53.4182 53.8737 54.2644 55.0653 56.2247 56.9225 63.3776 66.0099 66.9423 67.4819 67.6975 68.1427 68.6018 69.3405 69.6485 71.9167 73.2550 73.9024 74.1413 74.4051 74.8923 75.1601 84.7365 87.2543 89.1822 89.3169 271.1441 687.8052 690.9371 693.1131 693.1517 694.7417 696.3888 890.3013 891.0424 898.6579 -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 0.675765 -0.427478 -0.418295 -0.417533 -0.753656 0.471993 0.445665 0.450336 0.455019 -0.928161 0.453396 -0.917841 0.451517 0.450175 0.449755 -0.944853 0.439478 -0.935334 0.458589 -0.915441 0.456902 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 4.3242 9.4275 9.4183 9.4175 8.7537 0.5280 0.5543 0.5497 0.5450 8.9282 0.5466 8.9178 0.5485 0.5498 0.5502 8.9449 0.5605 8.9353 0.5414 8.9154 0.5431 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 0.6758 -0.4275 -0.4183 -0.4175 -0.7537 0.4720 0.4457 0.4503 0.4550 -0.9282 0.4534 -0.9178 0.4515 0.4502 0.4498 -0.9449 0.4395 -0.9353 0.4586 -0.9154 0.4569 3.6985 0.9720 0.9744 0.9751 1.8982 0.7558 0.8289 0.8177 0.8209 1.6109 0.8020 1.6196 0.7940 0.8255 0.8260 1.5264 0.7989 1.6126 0.8086 1.6225 0.7753 3.6985 0.9720 0.9744 0.9751 1.8982 0.7558 0.8289 0.8177 0.8209 1.6109 0.8020 1.6196 0.7940 0.8255 0.8260 1.5264 0.7989 1.6126 0.8086 1.6225 0.7753 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8763 0.9060 0.9427 0.9122 0.7473 0.1459 0.6833 0.7176 0.1584 0.6613 0.7405 0.6729 0.1531 0.7618 0.6729 0.1534 0.7862 0.7014 0.7772 0 1 0 2 0 3 0 4 4 5 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007812316 -781.207401230454 18.24366 -16.93788 1.30577 -2.14020 0.97101 -1.16919 5.71274 -4.94201 0.77073 1.91470 4.86678 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:-1.6516,.151,-.223;-1.4567,-1.2078,-.5833;-1.0214,.962,-1.1793;-3.0335,.4031,-.2507;-1.0674,.4464,1.0683;-1.4846,-.0449,1.7829;2.0338,.4126,.3594;-.5094,2.1136,1.8239;2.1049,-1.5561,1.1043;1.2773,-2.0095,-1.6817;.3473,-1.8206,-1.5099;2.1362,.6142,-1.4568;1.3034,1.0863,-1.5604;1.6258,-2.2762,-.804;1.8883,-.3209,-1.6206;-.0704,2.8706,2.2413;.8548,2.6116,2.2481;1.8271,.1715,1.2854;.8572,.2273,1.3154;2.2273,-2.5016,.863;3.178,-2.5989,.7521; 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 647.5978154739 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 2.187e-02 Time for diagonalization 0.007 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 0.020 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:-1.6516,.151,-.223;-1.4567,-1.2078,-.5833;-1.0214,.962,-1.1793;-3.0335,.4031,-.2507;-1.0674,.4464,1.0683;-1.4846,-.0449,1.7829;2.0338,.4126,.3594;-.5094,2.1136,1.8239;2.1049,-1.5561,1.1043;1.2773,-2.0095,-1.6817;.3473,-1.8206,-1.5099;2.1362,.6142,-1.4568;1.3034,1.0863,-1.5604;1.6258,-2.2762,-.804;1.8883,-.3209,-1.6206;-.0704,2.8706,2.2413;.8548,2.6116,2.2481;1.8271,.1715,1.2854;.8572,.2273,1.3154;2.2273,-2.5016,.863;3.178,-2.5989,.7521; 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 1520 GEPOL Volume 1045.6141 GEPOL Surface-area 779.0222 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27029033 647.59781547 -1428.86810580 -2388.40653355 959.53842774 -0.11833326 -1557.82013876 776.54984844 2.00607874 45.999978743555 45.999978743555 91.999957487109 -49.193707244177 -4.178935715382 -53.372642959559 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 -681.2238 -681.2144 -681.0720 -529.9764 -529.9749 -529.9364 -529.9052 -529.8742 -529.6006 -191.5409 -35.1309 -33.8638 -33.7673 -30.3057 -29.9102 -29.8896 -29.7186 -29.4994 -29.4189 -16.9202 -15.8617 -15.7175 -15.6521 -15.6124 -15.4969 -15.4111 -14.7684 -14.6275 -13.0285 -12.8136 -12.5675 -12.3451 -12.3014 -12.1373 -11.9978 -11.9599 -11.6046 -11.5118 -11.0879 -10.6193 -9.9427 -9.9091 -9.8487 -9.7341 -9.6879 -9.6680 3.1378 4.3107 4.8339 5.1017 5.7015 6.5603 7.3409 7.4692 7.8358 8.1734 8.7158 9.1105 9.2273 9.5295 10.7254 13.0210 13.3236 13.9750 15.3654 22.4294 23.3830 23.8190 23.9435 24.5263 24.8264 25.2661 25.9389 26.0903 26.5150 26.8180 26.9221 27.1503 27.6606 27.7197 28.6393 28.8632 29.0568 30.2421 30.4904 30.7608 31.0967 31.5664 31.7862 32.0765 32.4032 32.6371 33.0953 33.1224 33.3507 33.5580 34.1105 34.3771 34.5050 35.0825 35.3109 35.5753 36.8045 37.4248 37.7752 38.1034 38.9414 40.2132 40.3832 41.2922 42.8163 45.2369 46.4398 46.9481 47.8668 48.0328 48.2313 48.3526 48.3964 48.5549 48.7773 48.8672 48.9331 49.0347 49.2095 49.3268 49.4120 49.4672 49.5006 49.5177 49.6713 50.1143 50.3096 50.6218 51.7082 52.2808 53.4198 53.8803 54.2660 55.0622 56.2276 56.9122 63.3497 66.0063 66.9304 67.4757 67.6908 68.1345 68.5996 69.3394 69.6516 71.9000 73.2435 73.9070 74.1215 74.3876 74.8798 75.1616 84.7192 87.2432 89.1675 89.3017 271.1195 687.8000 690.9369 693.1132 693.1507 694.7410 696.3811 890.2926 891.0332 898.6500 -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 0.676757 -0.427603 -0.418404 -0.417822 -0.754029 0.471978 0.445648 0.450364 0.454940 -0.928121 0.453387 -0.917778 0.451512 0.450132 0.449791 -0.945001 0.439470 -0.935393 0.458566 -0.915333 0.456940 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 4.3232 9.4276 9.4184 9.4178 8.7540 0.5280 0.5544 0.5496 0.5451 8.9281 0.5466 8.9178 0.5485 0.5499 0.5502 8.9450 0.5605 8.9354 0.5414 8.9153 0.5431 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 0.6768 -0.4276 -0.4184 -0.4178 -0.7540 0.4720 0.4456 0.4504 0.4549 -0.9281 0.4534 -0.9178 0.4515 0.4501 0.4498 -0.9450 0.4395 -0.9354 0.4586 -0.9153 0.4569 3.6973 0.9719 0.9744 0.9747 1.8979 0.7559 0.8289 0.8177 0.8210 1.6109 0.8020 1.6196 0.7939 0.8255 0.8260 1.5263 0.7989 1.6125 0.8086 1.6227 0.7753 3.6973 0.9719 0.9744 0.9747 1.8979 0.7559 0.8289 0.8177 0.8210 1.6109 0.8020 1.6196 0.7939 0.8255 0.8260 1.5263 0.7989 1.6125 0.8086 1.6227 0.7753 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8762 0.9060 0.9424 0.9114 0.7473 0.1458 0.6834 0.7174 0.1583 0.6614 0.7406 0.6728 0.1530 0.7619 0.6730 0.1535 0.7862 0.7014 0.7772 0 1 0 2 0 3 0 4 4 5 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007811408 -781.207399951909 18.24761 -16.93760 1.31001 -2.13727 0.96177 -1.17549 5.70427 -4.94205 0.76222 1.91804 4.87528 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:-1.6516,.1511,-.2138;-1.4574,-1.2069,-.5807;-1.0323,.9672,-1.1742;-3.0357,.4034,-.2254;-1.0574,.4417,1.0777;-1.4728,-.0507,1.7933;2.0427,.4003,.3703;-.5171,2.1092,1.8116;2.1085,-1.5651,1.0973;1.2818,-2.001,-1.6878;.3498,-1.8162,-1.5212;2.1472,.6206,-1.4456;1.3169,1.095,-1.5548;1.6251,-2.2725,-.809;1.8987,-.3133,-1.6175;-.0923,2.8829,2.2156;.8398,2.6449,2.2228;1.8274,.1648,1.2957;.8568,.2154,1.3134;2.2189,-2.5135,.859;3.1695,-2.6232,.7477; 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 647.1728594981 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 2.202e-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 0.010 sec Total time needed 0.016 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:-1.6516,.1511,-.2138;-1.4574,-1.2069,-.5807;-1.0323,.9672,-1.1742;-3.0357,.4034,-.2254;-1.0574,.4417,1.0777;-1.4728,-.0507,1.7933;2.0427,.4003,.3703;-.5171,2.1092,1.8116;2.1085,-1.5651,1.0973;1.2818,-2.001,-1.6878;.3498,-1.8162,-1.5212;2.1472,.6206,-1.4456;1.3169,1.095,-1.5548;1.6251,-2.2725,-.809;1.8987,-.3133,-1.6175;-.0923,2.8829,2.2156;.8398,2.6449,2.2228;1.8274,.1648,1.2957;.8568,.2154,1.3134;2.2189,-2.5135,.859;3.1695,-2.6232,.7477; 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 1513 GEPOL Volume 1046.6403 GEPOL Surface-area 779.8558 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27006691 647.17285950 -1428.44292641 -2387.57698812 959.13406171 -0.11873659 -1557.80061083 776.53054393 2.00610346 45.999974987941 45.999974987941 91.999949975882 -49.191170859032 -4.178583290622 -53.369754149654 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 -681.2327 -681.2254 -681.0765 -529.9926 -529.9796 -529.9428 -529.8984 -529.8907 -529.6006 -191.5735 -35.1224 -33.8636 -33.7646 -30.3010 -29.9082 -29.8867 -29.7094 -29.4892 -29.4105 -16.9147 -15.8610 -15.7086 -15.6474 -15.6076 -15.4887 -15.3979 -14.7628 -14.6232 -13.0298 -12.8080 -12.5641 -12.3442 -12.3039 -12.1411 -11.9997 -11.9564 -11.6091 -11.5161 -11.0937 -10.6144 -9.9392 -9.9131 -9.8452 -9.7391 -9.6950 -9.6591 3.1296 4.3051 4.8168 5.0899 5.6858 6.5440 7.3400 7.4844 7.8127 8.1563 8.7097 9.1182 9.2246 9.5122 10.7191 12.9577 13.3034 13.9403 15.3081 22.4428 23.3714 23.8269 23.9495 24.5378 24.8162 25.2702 25.9318 26.0997 26.5017 26.8008 26.9171 27.1527 27.6542 27.7108 28.6220 28.8705 29.0423 30.2348 30.4655 30.7648 31.1238 31.5402 31.8128 32.0839 32.3907 32.6420 33.0775 33.0944 33.3670 33.5427 34.1066 34.3347 34.5022 35.0672 35.3237 35.5766 36.7889 37.3985 37.7411 38.0726 38.9082 40.1718 40.3252 41.2121 42.7897 45.2122 46.3718 46.8911 47.8619 48.0144 48.2351 48.3435 48.4027 48.5648 48.7797 48.8692 48.9285 49.0173 49.2156 49.3043 49.3674 49.4356 49.4843 49.5051 49.6577 50.1267 50.3088 50.5889 51.6949 52.2430 53.4135 53.9047 54.2626 55.0456 56.3024 56.8679 63.1993 65.9895 66.8876 67.4521 67.6573 68.1202 68.5922 69.3372 69.6895 71.8092 73.1945 73.9051 74.0148 74.3406 74.8280 75.2090 84.6410 87.1922 89.0842 89.2291 270.9853 687.7730 690.9457 693.0924 693.1592 694.7754 696.3475 890.2638 890.9822 898.6194 -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 0.681315 -0.427878 -0.418802 -0.419188 -0.756132 0.472353 0.445449 0.451047 0.454597 -0.927754 0.453345 -0.917252 0.451522 0.450080 0.450004 -0.946325 0.439465 -0.936500 0.458607 -0.915113 0.457160 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 4.3187 9.4279 9.4188 9.4192 8.7561 0.5276 0.5546 0.5490 0.5454 8.9278 0.5467 8.9173 0.5485 0.5499 0.5500 8.9463 0.5605 8.9365 0.5414 8.9151 0.5428 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 0.6813 -0.4279 -0.4188 -0.4192 -0.7561 0.4724 0.4454 0.4510 0.4546 -0.9278 0.4533 -0.9173 0.4515 0.4501 0.4500 -0.9463 0.4395 -0.9365 0.4586 -0.9151 0.4572 3.6916 0.9717 0.9741 0.9732 1.8964 0.7557 0.8289 0.8174 0.8213 1.6111 0.8017 1.6201 0.7933 0.8255 0.8256 1.5247 0.7984 1.6107 0.8089 1.6228 0.7751 3.6916 0.9717 0.9741 0.9732 1.8964 0.7557 0.8289 0.8174 0.8213 1.6111 0.8017 1.6201 0.7933 0.8255 0.8256 1.5247 0.7984 1.6107 0.8089 1.6228 0.7751 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8769 0.9072 0.9406 0.9056 0.7471 0.1005 0.1453 0.6839 0.7150 0.1582 0.6616 0.7414 0.6727 0.1525 0.7630 0.6731 0.1535 0.7869 0.7004 0.7770 0 1 0 2 0 3 0 4 4 5 4 7 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007803204 -781.207383007216 18.28969 -16.94831 1.34137 -2.15927 0.95734 -1.20193 5.60792 -4.88006 0.72786 1.94260 4.93770 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:-1.6523,.1496,-.2173;-1.4592,-1.2092,-.5793;-1.0282,.9612,-1.1773;-3.0353,.4029,-.2352;-1.0611,.4436,1.0733;-1.4772,-.0476,1.789;2.0399,.4061,.3671;-.5136,2.1109,1.8158;2.1068,-1.5632,1.1012;1.2799,-2.0029,-1.6857;.3487,-1.8164,-1.5176;2.1439,.6192,-1.4487;1.3134,1.0942,-1.5551;1.6244,-2.2739,-.8075;1.8942,-.3146,-1.6184;-.0835,2.8785,2.224;.8458,2.6328,2.2307;1.8279,.167,1.2924;.8576,.2201,1.3149;2.2218,-2.5097,.8594;3.1723,-2.6148,.7488; 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 647.3448695855 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 2.195e-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 0.022 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:-1.6523,.1496,-.2173;-1.4592,-1.2092,-.5793;-1.0282,.9612,-1.1773;-3.0353,.4029,-.2352;-1.0611,.4436,1.0733;-1.4772,-.0476,1.789;2.0399,.4061,.3671;-.5136,2.1109,1.8158;2.1068,-1.5632,1.1012;1.2799,-2.0029,-1.6857;.3487,-1.8164,-1.5176;2.1439,.6192,-1.4487;1.3134,1.0942,-1.5551;1.6244,-2.2739,-.8075;1.8942,-.3146,-1.6184;-.0835,2.8785,2.224;.8458,2.6328,2.2307;1.8279,.167,1.2924;.8576,.2201,1.3149;2.2218,-2.5097,.8594;3.1723,-2.6148,.7488; 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 1519 GEPOL Volume 1046.1820 GEPOL Surface-area 779.4754 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27014165 647.34486959 -1428.61501124 -2387.91474208 959.29973084 -0.11855074 -1557.81112934 776.54098768 2.00609002 45.999974427547 45.999974427547 91.999948855094 -49.192552924573 -4.178751103780 -53.371304028354 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 -681.2268 -681.2193 -681.0740 -529.9838 -529.9784 -529.9393 -529.8985 -529.8845 -529.5966 -191.5578 -35.1271 -33.8642 -33.7656 -30.3033 -29.9101 -29.8884 -29.7145 -29.4947 -29.4146 -16.9162 -15.8606 -15.7142 -15.6497 -15.6095 -15.4932 -15.4054 -14.7653 -14.6255 -13.0297 -12.8103 -12.5649 -12.3442 -12.3026 -12.1398 -11.9977 -11.9574 -11.6064 -11.5139 -11.0906 -10.6163 -9.9424 -9.9116 -9.8460 -9.7365 -9.6907 -9.6625 3.1327 4.3082 4.8236 5.0945 5.6912 6.5514 7.3420 7.4799 7.8240 8.1634 8.7108 9.1148 9.2261 9.5184 10.7232 12.9861 13.3157 13.9557 15.3387 22.4390 23.3764 23.8239 23.9477 24.5339 24.8209 25.2676 25.9347 26.0959 26.5100 26.8117 26.9197 27.1534 27.6559 27.7111 28.6264 28.8679 29.0457 30.2389 30.4763 30.7604 31.1125 31.5505 31.7999 32.0800 32.3981 32.6417 33.0847 33.1031 33.3620 33.5426 34.1089 34.3536 34.5033 35.0732 35.3162 35.5785 36.7968 37.4148 37.7549 38.0841 38.9225 40.1880 40.3431 41.2323 42.7922 45.2243 46.4051 46.9198 47.8637 48.0273 48.2343 48.3470 48.3990 48.5599 48.7776 48.8678 48.9289 49.0250 49.2118 49.3197 49.3914 49.4517 49.4893 49.5072 49.6639 50.1216 50.3085 50.6026 51.6960 52.2615 53.4148 53.8980 54.2590 55.0552 56.2746 56.8889 63.2628 66.0035 66.9162 67.4743 67.6694 68.1400 68.5921 69.3354 69.6754 71.8499 73.2166 73.9037 74.0653 74.3596 74.8472 75.1894 84.6790 87.2205 89.1219 89.2695 271.0501 687.7824 690.9495 693.0934 693.1553 694.7607 696.3598 890.2861 891.0079 898.6411 -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 0.679044 -0.427668 -0.418392 -0.418613 -0.755350 0.472177 0.445493 0.450724 0.454668 -0.927837 0.453379 -0.917365 0.451531 0.450117 0.449910 -0.945763 0.439443 -0.936052 0.458520 -0.915068 0.457103 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 4.3210 9.4277 9.4184 9.4186 8.7554 0.5278 0.5545 0.5493 0.5453 8.9278 0.5466 8.9174 0.5485 0.5499 0.5501 8.9458 0.5606 8.9361 0.5415 8.9151 0.5429 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 0.6790 -0.4277 -0.4184 -0.4186 -0.7554 0.4722 0.4455 0.4507 0.4547 -0.9278 0.4534 -0.9174 0.4515 0.4501 0.4499 -0.9458 0.4394 -0.9361 0.4585 -0.9151 0.4571 3.6945 0.9718 0.9744 0.9739 1.8970 0.7557 0.8289 0.8176 0.8212 1.6111 0.8017 1.6200 0.7935 0.8255 0.8257 1.5253 0.7986 1.6114 0.8089 1.6229 0.7751 3.6945 0.9718 0.9744 0.9739 1.8970 0.7557 0.8289 0.8176 0.8212 1.6111 0.8017 1.6200 0.7935 0.8255 0.8257 1.5253 0.7986 1.6114 0.8089 1.6229 0.7751 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8769 0.9072 0.9413 0.9077 0.7472 0.1454 0.6838 0.7160 0.1581 0.6617 0.7412 0.6728 0.1526 0.7627 0.6731 0.1535 0.7867 0.7009 0.7770 0 1 0 2 0 3 0 4 4 5 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007805425 -781.207397259523 18.27911 -16.94940 1.32972 -2.13428 0.94640 -1.18787 5.64449 -4.90185 0.74263 1.93150 4.90948 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:-1.6523,.1496,-.2173;-1.4592,-1.2092,-.5793;-1.0282,.9612,-1.1773;-3.0353,.4029,-.2352;-1.0611,.4436,1.0733;-1.4772,-.0476,1.789;2.0399,.4061,.3671;-.5136,2.1109,1.8158;2.1068,-1.5632,1.1012;1.2799,-2.0029,-1.6857;.3487,-1.8164,-1.5176;2.1439,.6192,-1.4487;1.3134,1.0942,-1.5551;1.6244,-2.2739,-.8075;1.8942,-.3146,-1.6184;-.0835,2.8785,2.224;.8458,2.6328,2.2307;1.8279,.167,1.2924;.8576,.2201,1.3149;2.2218,-2.5097,.8594;3.1723,-2.6148,.7488; 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 647.3448695855 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 2.195e-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:-1.6523,.1496,-.2173;-1.4592,-1.2092,-.5793;-1.0282,.9612,-1.1773;-3.0353,.4029,-.2352;-1.0611,.4436,1.0733;-1.4772,-.0476,1.789;2.0399,.4061,.3671;-.5136,2.1109,1.8158;2.1068,-1.5632,1.1012;1.2799,-2.0029,-1.6857;.3487,-1.8164,-1.5176;2.1439,.6192,-1.4487;1.3134,1.0942,-1.5551;1.6244,-2.2739,-.8075;1.8942,-.3146,-1.6184;-.0835,2.8785,2.224;.8458,2.6328,2.2307;1.8279,.167,1.2924;.8576,.2201,1.3149;2.2218,-2.5097,.8594;3.1723,-2.6148,.7488; 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 1519 GEPOL Volume 1046.1820 GEPOL Surface-area 779.4754 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27011957 647.34486959 -1428.61498915 -2387.91307797 959.29808881 -0.11855076 -1557.80947511 776.53935554 2.00609211 45.999974428486 45.999974428486 91.999948856971 -49.192511101620 -4.178749024404 -53.371260126024 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 -681.2258 -681.2175 -681.0722 -529.9807 -529.9783 -529.9383 -529.8977 -529.8838 -529.5926 -191.5544 -35.1260 -33.8631 -33.7646 -30.3027 -29.9094 -29.8877 -29.7133 -29.4935 -29.4139 -16.9151 -15.8601 -15.7133 -15.6494 -15.6092 -15.4925 -15.4042 -14.7644 -14.6245 -13.0291 -12.8098 -12.5642 -12.3438 -12.3020 -12.1393 -11.9968 -11.9564 -11.6056 -11.5131 -11.0897 -10.6159 -9.9415 -9.9113 -9.8457 -9.7361 -9.6904 -9.6610 3.1331 4.3088 4.8240 5.0948 5.6916 6.5517 7.3424 7.4805 7.8243 8.1640 8.7111 9.1155 9.2263 9.5191 10.7238 12.9877 13.3172 13.9571 15.3404 22.4392 23.3766 23.8244 23.9481 24.5344 24.8213 25.2681 25.9351 26.0965 26.5108 26.8128 26.9209 27.1538 27.6563 27.7114 28.6267 28.8684 29.0462 30.2394 30.4768 30.7607 31.1131 31.5511 31.8004 32.0806 32.3986 32.6422 33.0852 33.1037 33.3626 33.5431 34.1095 34.3544 34.5040 35.0738 35.3166 35.5790 36.7972 37.4153 37.7555 38.0846 38.9229 40.1885 40.3435 41.2326 42.7927 45.2253 46.4059 46.9206 47.8640 48.0281 48.2344 48.3474 48.3999 48.5609 48.7782 48.8679 48.9293 49.0255 49.2128 49.3204 49.3918 49.4524 49.4898 49.5076 49.6644 50.1227 50.3089 50.6031 51.6966 52.2619 53.4154 53.8985 54.2596 55.0555 56.2753 56.8895 63.2644 66.0048 66.9175 67.4754 67.6699 68.1411 68.5928 69.3358 69.6756 71.8513 73.2177 73.9039 74.0657 74.3602 74.8478 75.1901 84.6802 87.2219 89.1234 89.2710 271.0530 687.7836 690.9526 693.0949 693.1563 694.7615 696.3608 890.2873 891.0095 898.6425 -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 0.679080 -0.427690 -0.418405 -0.418621 -0.755350 0.472162 0.445496 0.450699 0.454668 -0.927835 0.453375 -0.917374 0.451530 0.450113 0.449912 -0.945707 0.439426 -0.936039 0.458503 -0.915028 0.457084 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 4.3209 9.4277 9.4184 9.4186 8.7554 0.5278 0.5545 0.5493 0.5453 8.9278 0.5466 8.9174 0.5485 0.5499 0.5501 8.9457 0.5606 8.9360 0.5415 8.9150 0.5429 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 0.6791 -0.4277 -0.4184 -0.4186 -0.7554 0.4722 0.4455 0.4507 0.4547 -0.9278 0.4534 -0.9174 0.4515 0.4501 0.4499 -0.9457 0.4394 -0.9360 0.4585 -0.9150 0.4571 3.6945 0.9718 0.9744 0.9738 1.8969 0.7558 0.8289 0.8176 0.8212 1.6111 0.8017 1.6200 0.7935 0.8255 0.8257 1.5254 0.7986 1.6114 0.8089 1.6229 0.7752 3.6945 0.9718 0.9744 0.9738 1.8969 0.7558 0.8289 0.8176 0.8212 1.6111 0.8017 1.6200 0.7935 0.8255 0.8257 1.5254 0.7986 1.6114 0.8089 1.6229 0.7752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8769 0.9072 0.9413 0.9078 0.7472 0.1454 0.6838 0.7160 0.1581 0.6618 0.7412 0.6728 0.1526 0.7626 0.6731 0.1535 0.7867 0.7010 0.7770 0 1 0 2 0 3 0 4 4 5 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.007805425 -781.207375176117 18.27911 -16.94934 1.32977 -2.13428 0.94634 -1.18794 5.64449 -4.90180 0.74269 1.93160 4.90974