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:-1.7025,-.0227,.2815;-2.9891,-.5723,.1511;-.8295,-1.0823,.6615;-1.2937,.4613,-.9777;-1.6535,1.0661,1.2171;-1.9354,.788,2.0963;.0628,1.7952,1.3887;1.2438,-.9422,1.5648;.1807,-1.5266,-2.3282;2.7929,-.5309,-.9897;2.6331,-.5291,-.0246;1.3931,1.7868,-1.3881;.4915,1.4526,-1.4681;2.114,-1.142,-1.3333;1.9423,.9742,-1.3077;2.0467,-.4275,1.7019;1.7267,.5021,1.66;.9935,2.0873,1.3565;1.1941,2.1019,.3975;.6568,-2.1517,-1.7639;.2019,-2.0779,-.9117; 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 666.3552847013 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 2.256e-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 0.010 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:-1.7025,-.0227,.2815;-2.9891,-.5723,.1511;-.8295,-1.0823,.6615;-1.2937,.4613,-.9777;-1.6535,1.0661,1.2171;-1.9354,.788,2.0963;.0628,1.7952,1.3887;1.2438,-.9422,1.5648;.1807,-1.5266,-2.3282;2.7929,-.5309,-.9897;2.6331,-.5291,-.0246;1.3931,1.7868,-1.3881;.4915,1.4526,-1.4681;2.114,-1.142,-1.3333;1.9423,.9742,-1.3077;2.0467,-.4275,1.7019;1.7267,.5021,1.66;.9935,2.0873,1.3565;1.1941,2.1019,.3975;.6568,-2.1517,-1.7639;.2019,-2.0779,-.9117; 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 1488 GEPOL Volume 1030.0064 GEPOL Surface-area 735.2995 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.27898638 666.35528470 -1447.63427109 -2425.54712810 977.91285701 -0.11353156 -1557.79156345 776.51257707 2.00613823 46.000034729900 46.000034729900 92.000069459800 -49.187661946533 -4.181242048755 -53.368903995289 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 -681.3748 -681.3443 -681.0833 -530.3706 -529.9096 -529.8484 -529.7359 -529.6975 -529.6904 -191.5564 -35.1969 -33.9635 -33.8065 -30.3378 -30.1342 -29.8016 -29.6880 -29.4621 -29.2461 -16.9329 -15.9557 -15.7735 -15.6252 -15.5336 -15.5025 -15.4244 -14.7980 -14.6579 -13.0313 -12.9101 -12.4989 -12.4421 -12.2994 -12.2310 -12.1911 -12.0028 -11.6826 -11.5446 -11.1574 -10.7022 -10.1145 -9.8267 -9.7865 -9.7223 -9.6130 -9.5330 2.9927 4.4186 4.8305 5.0271 6.5498 6.8158 7.1046 7.6463 8.0640 8.4338 9.0437 9.4048 9.5435 9.6127 10.5101 13.0063 13.4083 13.8796 15.3687 22.4561 22.8941 23.4758 23.9646 24.7887 24.9719 25.3070 25.6347 26.0244 26.2356 26.5967 27.1359 27.3522 27.6887 28.3996 28.7618 28.8947 29.4228 29.8733 30.4538 30.7245 31.0620 31.2257 31.7388 31.9473 32.1097 32.4554 32.8894 33.2364 33.5224 33.6183 34.1254 34.8819 35.0140 35.5673 36.1963 36.6753 37.3718 37.6170 37.8938 39.5848 39.8096 40.2908 41.4579 42.5427 43.2924 45.2041 46.5019 46.8714 47.2130 48.1015 48.2205 48.4159 48.4976 48.5780 48.6501 48.8820 48.9675 49.0738 49.1655 49.3709 49.3975 49.4133 49.5096 49.7222 49.7616 49.9579 50.2840 51.4618 52.0576 52.5220 53.3189 54.2493 54.8042 55.0064 55.5476 57.1269 63.6711 65.6521 65.6952 66.8939 67.9386 68.1033 68.9747 70.1273 70.6936 72.1201 72.7192 73.6400 74.1960 74.8005 75.1564 75.2651 84.0132 87.3832 89.2460 89.3071 270.9558 687.7412 690.7679 693.5416 694.2782 695.2665 696.6018 889.9997 891.0420 898.6404 -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 0.667327 -0.415721 -0.429956 -0.418611 -0.756098 0.467912 0.459698 0.448758 0.465403 -0.946864 0.443466 -0.932536 0.449088 0.447091 0.447624 -0.923302 0.449074 -0.945871 0.443120 -0.885103 0.465505 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 4.3327 9.4157 9.4300 9.4186 8.7561 0.5321 0.5403 0.5512 0.5346 8.9469 0.5565 8.9325 0.5509 0.5529 0.5524 8.9233 0.5509 8.9459 0.5569 8.8851 0.5345 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 0.6673 -0.4157 -0.4300 -0.4186 -0.7561 0.4679 0.4597 0.4488 0.4654 -0.9469 0.4435 -0.9325 0.4491 0.4471 0.4476 -0.9233 0.4491 -0.9459 0.4431 -0.8851 0.4655 3.7096 0.9774 0.9747 0.9791 1.8726 0.7590 0.8100 0.7994 0.7713 1.5917 0.8308 1.6018 0.8057 0.8247 0.8312 1.6120 0.8283 1.5967 0.8313 1.6610 0.7896 3.7096 0.9774 0.9747 0.9791 1.8726 0.7590 0.8100 0.7994 0.7713 1.5917 0.8308 1.6018 0.8057 0.8247 0.8312 1.6120 0.8283 1.5967 0.8313 1.6610 0.7896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9464 0.8404 0.8757 0.9697 0.7505 0.1150 0.6910 0.7583 0.7646 0.6854 0.6912 0.1666 0.1453 0.7442 0.6646 0.1479 0.1341 0.6668 0.1624 0.6845 0.7305 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008309322 -781.211075019058 15.59496 -16.71539 -1.12043 2.15419 -3.15105 -0.99686 -0.37770 0.55786 0.18016 1.51048 3.83934 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:-1.7051,-.0263,.28;-2.9927,-.5736,.1506;-.8336,-1.0903,.6537;-1.2946,.4568,-.9796;-1.6506,1.0621,1.217;-1.9285,.7879,2.0966;.0629,1.8004,1.3922;1.2498,-.943,1.5713;.1846,-1.5304,-2.3317;2.7928,-.5306,-.9903;2.6376,-.5255,-.0242;1.3935,1.7881,-1.3904;.4951,1.4495,-1.4773;2.112,-1.1448,-1.3269;1.9433,.9768,-1.3033;2.0505,-.4245,1.7042;1.7262,.5026,1.6573;.9942,2.0879,1.3595;1.1923,2.0997,.4006;.6466,-2.1543,-1.7612;.1936,-2.0585,-.914; 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 666.1218260288 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 2.262e-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 0.010 sec Total time needed 0.017 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:-1.7051,-.0263,.28;-2.9927,-.5736,.1506;-.8336,-1.0903,.6537;-1.2946,.4568,-.9796;-1.6506,1.0621,1.217;-1.9285,.7879,2.0966;.0629,1.8004,1.3922;1.2498,-.943,1.5713;.1846,-1.5304,-2.3317;2.7928,-.5306,-.9903;2.6376,-.5255,-.0242;1.3935,1.7881,-1.3904;.4951,1.4495,-1.4773;2.112,-1.1448,-1.3269;1.9433,.9768,-1.3033;2.0505,-.4245,1.7042;1.7262,.5026,1.6573;.9942,2.0879,1.3595;1.1923,2.0997,.4006;.6466,-2.1543,-1.7612;.1936,-2.0585,-.914; 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 1491 GEPOL Volume 1030.2105 GEPOL Surface-area 735.7002 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27901529 666.12182603 -1447.40084132 -2425.05063736 977.64979604 -0.11345046 -1557.80501978 776.52600449 2.00612086 46.000030326153 46.000030326153 92.000060652305 -49.189369111314 -4.181226437787 -53.370595549101 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 -681.3705 -681.3380 -681.0912 -530.3415 -529.9126 -529.8462 -529.7422 -529.7080 -529.6964 -191.5657 -35.1946 -33.9532 -33.8101 -30.3658 -30.1486 -29.8102 -29.6997 -29.4704 -29.2588 -16.9385 -15.9823 -15.7780 -15.6196 -15.5289 -15.5047 -15.4309 -14.7961 -14.6572 -13.0305 -12.9164 -12.4987 -12.4457 -12.3005 -12.2361 -12.2007 -12.0124 -11.6759 -11.5483 -11.1579 -10.7039 -10.1199 -9.8312 -9.7894 -9.7303 -9.6205 -9.5400 3.0018 4.4339 4.8376 5.0410 6.5442 6.8351 7.1201 7.6384 8.0639 8.4241 9.0424 9.4258 9.5394 9.5996 10.4838 12.9806 13.4088 13.8790 15.3506 22.4633 22.9097 23.4753 23.9591 24.7893 24.9816 25.3152 25.6359 26.0486 26.2427 26.6078 27.1766 27.3797 27.7068 28.4052 28.7597 28.8898 29.4189 29.8916 30.4698 30.6965 31.0579 31.2355 31.7333 31.9497 32.1271 32.4686 32.9108 33.2358 33.5172 33.6060 34.1146 34.8741 35.0036 35.5640 36.1835 36.6769 37.3899 37.6361 37.8964 39.5854 39.8191 40.2796 41.4079 42.5714 43.3012 45.1383 46.5371 46.9095 47.2258 48.0802 48.2197 48.3971 48.4898 48.5603 48.6379 48.8766 48.9585 49.0646 49.1649 49.3767 49.3945 49.4124 49.5063 49.6904 49.7419 49.9750 50.2820 51.4382 52.0179 52.5113 53.3525 54.2392 54.7993 55.0102 55.5418 57.1140 63.6599 65.6495 65.9085 66.8715 67.9046 68.1043 68.9867 70.0803 70.6490 72.1110 72.9046 73.6938 74.2507 74.8223 75.0588 75.2266 84.0013 87.3410 89.2157 89.3483 270.9284 687.7769 690.8376 693.5464 694.2583 695.2451 696.5772 889.9993 891.0208 898.6055 -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 0.668342 -0.415364 -0.430435 -0.419235 -0.756288 0.468000 0.459589 0.448641 0.464761 -0.946090 0.443726 -0.932221 0.448856 0.446591 0.447586 -0.923054 0.449174 -0.945074 0.443090 -0.885958 0.465364 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 4.3317 9.4154 9.4304 9.4192 8.7563 0.5320 0.5404 0.5514 0.5352 8.9461 0.5563 8.9322 0.5511 0.5534 0.5524 8.9231 0.5508 8.9451 0.5569 8.8860 0.5346 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 0.6683 -0.4154 -0.4304 -0.4192 -0.7563 0.4680 0.4596 0.4486 0.4648 -0.9461 0.4437 -0.9322 0.4489 0.4466 0.4476 -0.9231 0.4492 -0.9451 0.4431 -0.8860 0.4654 3.7080 0.9781 0.9742 0.9780 1.8724 0.7589 0.8101 0.7990 0.7718 1.5925 0.8303 1.6019 0.8057 0.8250 0.8311 1.6120 0.8283 1.5977 0.8313 1.6597 0.7907 3.7080 0.9781 0.9742 0.9780 1.8724 0.7589 0.8101 0.7990 0.7718 1.5925 0.8303 1.6019 0.8057 0.8250 0.8311 1.6120 0.8283 1.5977 0.8313 1.6597 0.7907 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9470 0.8385 0.8755 0.9700 0.7503 0.1146 0.6917 0.7593 0.7655 0.6856 0.6923 0.1663 0.1449 0.7451 0.6649 0.1471 0.1334 0.6665 0.1626 0.6852 0.7290 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008303621 -781.211285179864 15.62608 -16.72922 -1.10314 2.19887 -3.16748 -0.96860 -0.35548 0.54629 0.19081 1.48038 3.76282 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:-1.7075,-.0315,.2773;-2.9968,-.5743,.15;-.8381,-1.1001,.6466;-1.2959,.4518,-.9824;-1.6473,1.056,1.2153;-1.9207,.7859,2.0969;.0647,1.8012,1.3954;1.2584,-.944,1.5795;.1879,-1.5351,-2.3397;2.7943,-.5303,-.988;2.6401,-.5263,-.0218;1.3956,1.7887,-1.3927;.4986,1.449,-1.4856;2.1117,-1.1433,-1.3233;1.9434,.9763,-1.3058;2.0558,-.4197,1.7079;1.7253,.5048,1.6597;.9953,2.0894,1.3618;1.1899,2.1018,.4028;.6367,-2.1538,-1.7552;.1782,-2.0364,-.9146; 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 665.8612835055 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 2.267e-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 0.015 sec Total time needed 0.033 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-1.7075,-.0315,.2773;-2.9968,-.5743,.15;-.8381,-1.1001,.6466;-1.2959,.4518,-.9824;-1.6473,1.056,1.2153;-1.9207,.7859,2.0969;.0647,1.8012,1.3954;1.2584,-.944,1.5795;.1879,-1.5351,-2.3397;2.7943,-.5303,-.988;2.6401,-.5263,-.0218;1.3956,1.7887,-1.3927;.4986,1.449,-1.4856;2.1117,-1.1433,-1.3233;1.9434,.9763,-1.3058;2.0558,-.4197,1.7079;1.7253,.5048,1.6597;.9953,2.0894,1.3618;1.1899,2.1018,.4028;.6367,-2.1538,-1.7552;.1782,-2.0364,-.9146; 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 1494 GEPOL Volume 1030.5017 GEPOL Surface-area 736.2454 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27895041 665.86128351 -1447.14023391 -2424.52726097 977.38702705 -0.11342071 -1557.81156925 776.53261884 2.00611221 46.000030519378 46.000030519378 92.000061038756 -49.190104314660 -4.181145820992 -53.371250135652 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 -681.3727 -681.3334 -681.0975 -530.3333 -529.9159 -529.8465 -529.7504 -529.7145 -529.6970 -191.5721 -35.1925 -33.9476 -33.8151 -30.3673 -30.1549 -29.8150 -29.7077 -29.4744 -29.2687 -16.9437 -15.9885 -15.7737 -15.6106 -15.5310 -15.5075 -15.4362 -14.7956 -14.6567 -13.0284 -12.9214 -12.4988 -12.4475 -12.2955 -12.2417 -12.2069 -12.0126 -11.6741 -11.5539 -11.1609 -10.7019 -10.1188 -9.8351 -9.7962 -9.7365 -9.6233 -9.5438 3.0058 4.4367 4.8407 5.0480 6.5360 6.8320 7.1231 7.6338 8.0673 8.4129 9.0319 9.4325 9.5417 9.5832 10.4588 12.9625 13.4148 13.8809 15.3399 22.4547 22.9235 23.4822 23.9588 24.7918 24.9885 25.3187 25.6353 26.0555 26.2434 26.6073 27.1984 27.3940 27.7199 28.4059 28.7576 28.8895 29.4184 29.9040 30.4838 30.6605 31.0561 31.2261 31.7239 31.9475 32.1525 32.4801 32.9205 33.2313 33.5114 33.5972 34.1102 34.8585 34.9899 35.5637 36.1678 36.6718 37.3877 37.6412 37.8853 39.5890 39.8236 40.2736 41.3347 42.5693 43.2997 45.1053 46.5417 46.9158 47.2328 48.0662 48.2217 48.3816 48.4820 48.5473 48.6399 48.8709 48.9535 49.0583 49.1627 49.3720 49.3840 49.4138 49.4998 49.6715 49.7363 50.0027 50.2749 51.4218 51.9853 52.5015 53.3977 54.2182 54.8048 55.0100 55.5402 57.0945 63.6494 65.6372 66.1014 66.8581 67.8513 68.0932 68.9792 70.0284 70.6114 72.1058 73.0096 73.7326 74.2233 74.8207 75.0242 75.2046 83.9951 87.3288 89.1867 89.3590 270.9062 687.8059 690.8945 693.5243 694.2337 695.2133 696.5610 889.9863 891.0033 898.5824 -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 0.669304 -0.414896 -0.431072 -0.419773 -0.756264 0.468076 0.459502 0.448616 0.464332 -0.945375 0.443832 -0.931832 0.448641 0.446238 0.447487 -0.922739 0.449344 -0.944345 0.443093 -0.887789 0.465619 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 4.3307 9.4149 9.4311 9.4198 8.7563 0.5319 0.5405 0.5514 0.5357 8.9454 0.5562 8.9318 0.5514 0.5538 0.5525 8.9227 0.5507 8.9443 0.5569 8.8878 0.5344 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 0.6693 -0.4149 -0.4311 -0.4198 -0.7563 0.4681 0.4595 0.4486 0.4643 -0.9454 0.4438 -0.9318 0.4486 0.4462 0.4475 -0.9227 0.4493 -0.9443 0.4431 -0.8878 0.4656 3.7065 0.9789 0.9736 0.9771 1.8724 0.7588 0.8101 0.7985 0.7720 1.5933 0.8302 1.6020 0.8056 0.8252 0.8311 1.6122 0.8282 1.5986 0.8311 1.6572 0.7916 3.7065 0.9789 0.9736 0.9771 1.8724 0.7588 0.8101 0.7985 0.7720 1.5933 0.8302 1.6020 0.8056 0.8252 0.8311 1.6122 0.8282 1.5986 0.8311 1.6572 0.7916 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9477 0.8360 0.8755 0.9706 0.7501 0.1144 0.6921 0.7603 0.7661 0.6857 0.6934 0.1659 0.1447 0.7461 0.6655 0.1461 0.1325 0.6662 0.1628 0.6861 0.7265 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008295292 -781.211357617550 15.65114 -16.74914 -1.09800 2.24768 -3.19262 -0.94494 -0.33862 0.52806 0.18944 1.46096 3.71347 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:-1.712,-.0431,.2711;-3.0046,-.5768,.1469;-.8471,-1.1207,.633;-1.2989,.4421,-.9878;-1.6406,1.0408,1.2119;-1.9043,.7766,2.098;.0665,1.8013,1.3957;1.2767,-.945,1.5993;.1962,-1.5453,-2.3634;2.7946,-.532,-.984;2.6445,-.5216,-.0171;1.3988,1.7908,-1.401;.5051,1.4442,-1.4998;2.1092,-1.1453,-1.3109;1.9485,.981,-1.3031;2.0685,-.4101,1.7173;1.7291,.5111,1.6621;.9961,2.0918,1.3648;1.1908,2.104,.4066;.6119,-2.153,-1.7413;.1409,-1.9807,-.914; 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 665.3541184512 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 2.271e-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 0.013 sec Total time needed 0.019 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:-1.712,-.0431,.2711;-3.0046,-.5768,.1469;-.8471,-1.1207,.633;-1.2989,.4421,-.9878;-1.6406,1.0408,1.2119;-1.9043,.7766,2.098;.0665,1.8013,1.3957;1.2767,-.945,1.5993;.1962,-1.5453,-2.3634;2.7946,-.532,-.984;2.6445,-.5216,-.0171;1.3988,1.7908,-1.401;.5051,1.4442,-1.4998;2.1092,-1.1453,-1.3109;1.9485,.981,-1.3031;2.0685,-.4101,1.7173;1.7291,.5111,1.6621;.9961,2.0918,1.3648;1.1908,2.104,.4066;.6119,-2.153,-1.7413;.1409,-1.9807,-.914; 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 1496 GEPOL Volume 1031.0398 GEPOL Surface-area 737.1117 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27889471 665.35411845 -1446.63301316 -2423.50021297 976.86719981 -0.11337154 -1557.79926766 776.52037295 2.00612801 46.000039786226 46.000039786226 92.000079572452 -49.188500141028 -4.180827433795 -53.369327574823 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 -681.3990 -681.3223 -681.1114 -530.2958 -529.9162 -529.8448 -529.7761 -529.7311 -529.7027 -191.5837 -35.1965 -33.9479 -33.8296 -30.3166 -30.1496 -29.8148 -29.7197 -29.4806 -29.2840 -16.9574 -15.9574 -15.7706 -15.5953 -15.5326 -15.5169 -15.4453 -14.8019 -14.6565 -13.0288 -12.9236 -12.4980 -12.4484 -12.2786 -12.2447 -12.2148 -12.0013 -11.6788 -11.5683 -11.1724 -10.7010 -10.0949 -9.8385 -9.8028 -9.7465 -9.6334 -9.5551 3.0044 4.4275 4.8466 5.0476 6.5148 6.8039 7.1150 7.6249 8.0646 8.3812 9.0070 9.4305 9.5360 9.5654 10.4321 12.9336 13.4341 13.8933 15.3363 22.4641 22.9433 23.4928 23.9503 24.7924 25.0024 25.3315 25.6414 26.0499 26.2325 26.5980 27.2099 27.4146 27.7341 28.3896 28.7408 28.8837 29.3961 29.9115 30.4999 30.5920 31.0620 31.2217 31.7042 31.9212 32.2232 32.5058 32.9220 33.2291 33.4863 33.5844 34.1099 34.8291 34.9608 35.5673 36.1378 36.6608 37.3716 37.6298 37.8587 39.5793 39.8190 40.2484 41.1784 42.5563 43.3256 45.0657 46.5248 46.9109 47.2784 48.0535 48.2415 48.3637 48.4775 48.5299 48.6757 48.8662 48.9423 49.0490 49.1612 49.3569 49.3727 49.4146 49.5008 49.6444 49.7316 50.0642 50.2700 51.3960 51.9296 52.4728 53.5001 54.2000 54.8092 55.0413 55.5771 57.0357 63.6395 65.6134 66.4947 66.8257 67.7482 68.0618 68.9330 69.9024 70.5157 72.1015 73.0899 73.7888 74.2450 74.8089 74.9246 75.1041 83.9998 87.3353 89.1501 89.3554 270.8745 687.8623 691.0497 693.4818 694.1874 695.1608 696.4942 889.9521 890.9774 898.5542 -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 0.671132 -0.413827 -0.432564 -0.420327 -0.755649 0.468271 0.459532 0.448569 0.463033 -0.944162 0.444080 -0.931143 0.448137 0.445312 0.447337 -0.921958 0.449682 -0.943107 0.443005 -0.891510 0.466157 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 4.3289 9.4138 9.4326 9.4203 8.7556 0.5317 0.5405 0.5514 0.5370 8.9442 0.5559 8.9311 0.5519 0.5547 0.5527 8.9220 0.5503 8.9431 0.5570 8.8915 0.5338 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 0.6711 -0.4138 -0.4326 -0.4203 -0.7556 0.4683 0.4595 0.4486 0.4630 -0.9442 0.4441 -0.9311 0.4481 0.4453 0.4473 -0.9220 0.4497 -0.9431 0.4430 -0.8915 0.4662 3.7036 0.9806 0.9724 0.9760 1.8732 0.7587 0.8099 0.7974 0.7729 1.5942 0.8298 1.6020 0.8056 0.8259 0.8309 1.6126 0.8278 1.6001 0.8309 1.6518 0.7937 3.7036 0.9806 0.9724 0.9760 1.8732 0.7587 0.8099 0.7974 0.7729 1.5942 0.8298 1.6020 0.8056 0.8259 0.8309 1.6126 0.8278 1.6001 0.8309 1.6518 0.7937 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9495 0.8293 0.8759 0.9722 0.7497 0.1141 0.6925 0.7623 0.7678 0.6858 0.6957 0.1648 0.1444 0.7477 0.6666 0.1441 0.1309 0.6655 0.1630 0.6879 0.7198 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008281511 -781.211431160212 15.71322 -16.78464 -1.07141 2.35914 -3.24313 -0.88399 -0.29665 0.49238 0.19572 1.40274 3.56547 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:-1.7116,-.0413,.2712;-3.0036,-.5763,.1461;-.8464,-1.1177,.6348;-1.2991,.4439,-.9874;-1.6416,1.0422,1.212;-1.9053,.7754,2.0977;.066,1.7988,1.3937;1.277,-.945,1.5995;.1926,-1.544,-2.3606;2.7943,-.5325,-.9829;2.6436,-.5226,-.0162;1.3992,1.7902,-1.4;.5041,1.4464,-1.4965;2.1087,-1.1442,-1.3116;1.9479,.9795,-1.3056;2.0688,-.41,1.7171;1.7293,.5113,1.6636;.9954,2.0911,1.3632;1.1914,2.1051,.405;.6145,-2.151,-1.7435;.1448,-1.9892,-.9154; 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 665.4580551698 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 2.268e-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:-1.7116,-.0413,.2712;-3.0036,-.5763,.1461;-.8464,-1.1177,.6348;-1.2991,.4439,-.9874;-1.6416,1.0422,1.212;-1.9053,.7754,2.0977;.066,1.7988,1.3937;1.277,-.945,1.5995;.1926,-1.544,-2.3606;2.7943,-.5325,-.9829;2.6436,-.5226,-.0162;1.3992,1.7902,-1.4;.5041,1.4464,-1.4965;2.1087,-1.1442,-1.3116;1.9479,.9795,-1.3056;2.0688,-.41,1.7171;1.7293,.5113,1.6636;.9954,2.0911,1.3632;1.1914,2.1051,.405;.6145,-2.151,-1.7435;.1448,-1.9892,-.9154; 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 1497 GEPOL Volume 1030.8650 GEPOL Surface-area 736.9632 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27891770 665.45805517 -1446.73697287 -2423.71965000 976.98267713 -0.11336123 -1557.81058325 776.53166555 2.00611340 46.000039587076 46.000039587076 92.000079174152 -49.189746389928 -4.180960597322 -53.370706987250 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 -681.3824 -681.3308 -681.1066 -530.3230 -529.9210 -529.8498 -529.7666 -529.7232 -529.7011 -191.5789 -35.1952 -33.9479 -33.8246 -30.3388 -30.1542 -29.8162 -29.7168 -29.4797 -29.2804 -16.9540 -15.9800 -15.7718 -15.6010 -15.5348 -15.5179 -15.4455 -14.7998 -14.6577 -13.0270 -12.9243 -12.4968 -12.4486 -12.2811 -12.2436 -12.2128 -12.0035 -11.6780 -11.5649 -11.1687 -10.7004 -10.1084 -9.8392 -9.8025 -9.7442 -9.6304 -9.5518 3.0070 4.4296 4.8445 5.0472 6.5208 6.8089 7.1153 7.6279 8.0687 8.3893 9.0091 9.4385 9.5404 9.5647 10.4425 12.9441 13.4376 13.8932 15.3456 22.4601 22.9459 23.4960 23.9546 24.7949 25.0010 25.3264 25.6380 26.0512 26.2318 26.5930 27.2088 27.4040 27.7271 28.3874 28.7430 28.8802 29.3989 29.9090 30.4968 30.6017 31.0613 31.2205 31.7101 31.9252 32.2106 32.5009 32.9187 33.2308 33.4905 33.5867 34.1171 34.8307 34.9644 35.5677 36.1453 36.6635 37.3751 37.6325 37.8641 39.5766 39.8216 40.2470 41.1819 42.5513 43.3206 45.0846 46.5234 46.9123 47.2732 48.0527 48.2378 48.3705 48.4797 48.5329 48.6585 48.8649 48.9432 49.0505 49.1603 49.3627 49.3739 49.4178 49.4995 49.6554 49.7352 50.0590 50.2693 51.4055 51.9461 52.4776 53.4864 54.2008 54.8127 55.0366 55.5695 57.0477 63.6555 65.6248 66.4507 66.8336 67.7765 68.0643 68.9325 69.9311 70.5429 72.1119 73.1165 73.7710 74.2306 74.8109 74.9633 75.1286 84.0121 87.3412 89.1706 89.3522 270.8885 687.8558 691.0134 693.4776 694.1938 695.1738 696.5067 889.9623 890.9900 898.5707 -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 0.670223 -0.413962 -0.432301 -0.420098 -0.755429 0.468287 0.459572 0.448635 0.463521 -0.944411 0.444039 -0.931296 0.448278 0.445548 0.447397 -0.922074 0.449719 -0.943285 0.442989 -0.891689 0.466338 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 4.3298 9.4140 9.4323 9.4201 8.7554 0.5317 0.5404 0.5514 0.5365 8.9444 0.5560 8.9313 0.5517 0.5545 0.5526 8.9221 0.5503 8.9433 0.5570 8.8917 0.5337 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 0.6702 -0.4140 -0.4323 -0.4201 -0.7554 0.4683 0.4596 0.4486 0.4635 -0.9444 0.4440 -0.9313 0.4483 0.4455 0.4474 -0.9221 0.4497 -0.9433 0.4430 -0.8917 0.4663 3.7049 0.9804 0.9726 0.9763 1.8735 0.7587 0.8099 0.7974 0.7726 1.5939 0.8300 1.6020 0.8055 0.8257 0.8310 1.6126 0.8278 1.5999 0.8309 1.6518 0.7932 3.7049 0.9804 0.9726 0.9763 1.8735 0.7587 0.8099 0.7974 0.7726 1.5939 0.8300 1.6020 0.8055 0.8257 0.8310 1.6126 0.8278 1.5999 0.8309 1.6518 0.7932 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9493 0.8306 0.8761 0.9723 0.7497 0.1143 0.6921 0.7622 0.7674 0.6857 0.6955 0.1649 0.1446 0.7474 0.6665 0.1443 0.1309 0.6654 0.1631 0.6878 0.7205 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008282173 -781.211440504168 15.70695 -16.78344 -1.07649 2.33915 -3.23469 -0.89554 -0.29776 0.49284 0.19508 1.41382 3.59364 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:-1.7116,-.0413,.2712;-3.0036,-.5763,.1461;-.8464,-1.1177,.6348;-1.2991,.4439,-.9874;-1.6416,1.0422,1.212;-1.9053,.7754,2.0977;.066,1.7988,1.3937;1.277,-.945,1.5995;.1926,-1.544,-2.3606;2.7943,-.5325,-.9829;2.6436,-.5226,-.0162;1.3992,1.7902,-1.4;.5041,1.4464,-1.4965;2.1087,-1.1442,-1.3116;1.9479,.9795,-1.3056;2.0688,-.41,1.7171;1.7293,.5113,1.6636;.9954,2.0911,1.3632;1.1914,2.1051,.405;.6145,-2.151,-1.7435;.1448,-1.9892,-.9154; 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 665.4580551698 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 2.268e-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:-1.7116,-.0413,.2712;-3.0036,-.5763,.1461;-.8464,-1.1177,.6348;-1.2991,.4439,-.9874;-1.6416,1.0422,1.212;-1.9053,.7754,2.0977;.066,1.7988,1.3937;1.277,-.945,1.5995;.1926,-1.544,-2.3606;2.7943,-.5325,-.9829;2.6436,-.5226,-.0162;1.3992,1.7902,-1.4;.5041,1.4464,-1.4965;2.1087,-1.1442,-1.3116;1.9479,.9795,-1.3056;2.0688,-.41,1.7171;1.7293,.5113,1.6636;.9954,2.0911,1.3632;1.1914,2.1051,.405;.6145,-2.151,-1.7435;.1448,-1.9892,-.9154; 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 1497 GEPOL Volume 1030.8650 GEPOL Surface-area 736.9632 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27888053 665.45805517 -1446.73693570 -2423.71728958 976.98035387 -0.11336011 -1557.80811834 776.52923781 2.00611650 46.000039589099 46.000039589099 92.000079178197 -49.189677393094 -4.180957308044 -53.370634701138 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 -681.3885 -681.3265 -681.1069 -530.3015 -529.9189 -529.8470 -529.7705 -529.7235 -529.7021 -191.5773 -35.1953 -33.9480 -33.8249 -30.3324 -30.1527 -29.8154 -29.7171 -29.4798 -29.2805 -16.9538 -15.9745 -15.7714 -15.6003 -15.5352 -15.5179 -15.4457 -14.8001 -14.6572 -13.0274 -12.9222 -12.4963 -12.4481 -12.2795 -12.2434 -12.2123 -12.0011 -11.6778 -11.5648 -11.1688 -10.7010 -10.1015 -9.8386 -9.8024 -9.7443 -9.6304 -9.5522 3.0078 4.4304 4.8449 5.0477 6.5213 6.8100 7.1164 7.6281 8.0692 8.3896 9.0090 9.4395 9.5408 9.5649 10.4425 12.9447 13.4381 13.8938 15.3462 22.4601 22.9478 23.4960 23.9547 24.7957 25.0015 25.3266 25.6388 26.0525 26.2321 26.5956 27.2095 27.4042 27.7275 28.3881 28.7438 28.8819 29.3989 29.9094 30.4977 30.6041 31.0622 31.2211 31.7102 31.9257 32.2123 32.5016 32.9191 33.2312 33.4904 33.5872 34.1171 34.8310 34.9645 35.5677 36.1457 36.6636 37.3758 37.6322 37.8647 39.5767 39.8219 40.2469 41.1814 42.5517 43.3215 45.0848 46.5237 46.9127 47.2747 48.0546 48.2386 48.3706 48.4803 48.5334 48.6636 48.8659 48.9435 49.0509 49.1608 49.3633 49.3743 49.4178 49.5008 49.6556 49.7360 50.0611 50.2696 51.4054 51.9466 52.4777 53.4875 54.2009 54.8136 55.0379 55.5705 57.0477 63.6558 65.6254 66.4557 66.8338 67.7769 68.0647 68.9330 69.9308 70.5432 72.1124 73.1218 73.7709 74.2310 74.8112 74.9636 75.1284 84.0124 87.3413 89.1715 89.3523 270.8899 687.8601 691.0257 693.4797 694.1943 695.1728 696.5069 889.9607 890.9903 898.5701 -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 0.670293 -0.413980 -0.432389 -0.420060 -0.755452 0.468280 0.459592 0.448624 0.463399 -0.944449 0.444040 -0.931262 0.448262 0.445523 0.447385 -0.922038 0.449715 -0.943360 0.443013 -0.891366 0.466230 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 4.3297 9.4140 9.4324 9.4201 8.7555 0.5317 0.5404 0.5514 0.5366 8.9444 0.5560 8.9313 0.5517 0.5545 0.5526 8.9220 0.5503 8.9434 0.5570 8.8914 0.5338 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 0.6703 -0.4140 -0.4324 -0.4201 -0.7555 0.4683 0.4596 0.4486 0.4634 -0.9444 0.4440 -0.9313 0.4483 0.4455 0.4474 -0.9220 0.4497 -0.9434 0.4430 -0.8914 0.4662 3.7048 0.9803 0.9725 0.9764 1.8735 0.7587 0.8099 0.7974 0.7727 1.5939 0.8300 1.6020 0.8055 0.8257 0.8310 1.6126 0.8278 1.5998 0.8309 1.6522 0.7933 3.7048 0.9803 0.9725 0.9764 1.8735 0.7587 0.8099 0.7974 0.7727 1.5939 0.8300 1.6020 0.8055 0.8257 0.8310 1.6126 0.8278 1.5998 0.8309 1.6522 0.7933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9492 0.8305 0.8761 0.9722 0.7497 0.1143 0.6921 0.7622 0.7675 0.6857 0.6954 0.1649 0.1446 0.7474 0.6665 0.1444 0.1310 0.6654 0.1631 0.6877 0.7206 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 18 13 19 15 16 16 17 17 18 19 20 -0.008282173 -781.211403333172 15.70695 -16.78342 -1.07647 2.33915 -3.23492 -0.89576 -0.29776 0.49260 0.19484 1.41391 3.59388