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:-1.0951,.4736,.2915;-1.1782,-.9235,.3331;-.5146,.858,-.9427;-2.4118,1.0043,.3149;-.3277,.9211,1.4274;-.2054,1.8708,1.4187;.5045,-2.6363,1.6667;-1.8817,2.5997,-2.3744;2.5608,.0765,.0255;1.4368,-2.3432,-1.2672;1.8922,-1.4735,-1.224;2.2287,-.1386,1.7372;1.3437,.2701,1.6941;.5061,-2.1116,-1.3555;2.0354,-1.0949,1.7289;-2.7682,2.8216,-2.0949;-2.8649,2.3668,-1.2653;1.4235,-2.815,1.4486;1.4482,-2.728,.4707;2.6091,.127,-.956;1.8412,.6529,-1.1996; 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 644.6039257878 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 2.286e-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 0.020 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:-1.0951,.4736,.2915;-1.1782,-.9235,.3331;-.5146,.858,-.9427;-2.4118,1.0043,.3149;-.3277,.9211,1.4274;-.2054,1.8708,1.4187;.5045,-2.6363,1.6667;-1.8817,2.5997,-2.3744;2.5608,.0765,.0255;1.4368,-2.3432,-1.2672;1.8922,-1.4735,-1.224;2.2287,-.1386,1.7372;1.3437,.2701,1.6941;.5061,-2.1116,-1.3555;2.0354,-1.0949,1.7289;-2.7682,2.8216,-2.0949;-2.8649,2.3668,-1.2653;1.4235,-2.815,1.4486;1.4482,-2.728,.4707;2.6091,.127,-.956;1.8412,.6529,-1.1996; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1535 GEPOL Volume 1047.0976 GEPOL Surface-area 771.0518 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26701484 644.60392579 -1425.87094063 -2382.01356255 956.14262192 -0.11382358 -1557.86761974 776.60060489 2.00600876 46.000080763001 46.000080763001 92.000161526002 -49.200293965363 -4.178021472860 -53.378315438223 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 -681.1912 -681.1751 -681.1676 -530.0224 -529.9777 -529.9511 -529.7961 -529.7215 -529.6875 -191.5038 -35.1097 -33.8438 -33.7515 -30.3116 -29.9538 -29.9083 -29.8528 -29.5655 -29.3203 -16.8611 -15.8394 -15.7297 -15.6825 -15.6499 -15.5770 -15.4537 -14.7176 -14.5896 -13.0662 -12.6316 -12.5055 -12.4515 -12.3217 -12.1829 -12.1313 -11.8969 -11.5811 -11.4668 -11.1037 -10.6549 -9.9269 -9.9115 -9.8562 -9.8163 -9.6922 -9.5390 3.1535 4.2476 4.8011 4.8784 5.5554 6.5660 6.6988 7.5488 8.2306 8.4857 8.8774 9.2368 9.3880 9.4607 10.3201 13.1084 13.4469 14.3287 15.4283 22.3478 23.6406 23.8384 23.9173 24.0706 25.0291 25.3139 25.8137 26.0288 26.0959 26.6957 26.9517 27.1631 27.6178 27.9649 28.1961 28.5658 28.9050 29.3491 30.0782 30.3107 30.7993 31.0857 31.6272 31.6628 31.9518 32.4052 32.9211 33.1822 33.4893 33.7046 34.3724 34.6767 34.7936 35.4789 36.0921 36.5137 37.2172 37.7012 37.8705 38.4791 39.4771 39.9350 40.4463 40.8241 41.0121 45.0331 46.7474 46.7722 47.3159 47.9881 48.1700 48.2441 48.3747 48.5347 48.6504 48.8190 48.8969 49.0025 49.0839 49.2926 49.3575 49.4383 49.5019 49.5593 49.6878 49.9220 50.1811 51.1323 51.5020 52.0514 53.0642 53.3448 53.9936 55.0354 55.5279 57.1730 63.6266 66.0570 66.6866 66.8423 67.4425 68.5460 68.8035 69.3384 70.3816 72.0231 73.6047 73.7454 73.8234 74.6903 74.7657 75.6264 84.1905 87.2597 89.2362 89.4134 270.8662 687.4934 689.9040 693.0832 693.3710 694.9752 696.4763 890.4689 891.1057 898.7163 -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 0.664842 -0.413836 -0.431024 -0.428590 -0.758902 0.468203 0.452364 0.448850 0.452444 -0.914791 0.452886 -0.948036 0.460977 0.455839 0.442842 -0.925540 0.452167 -0.915780 0.452239 -0.919887 0.452732 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 4.3352 9.4138 9.4310 9.4286 8.7589 0.5318 0.5476 0.5511 0.5476 8.9148 0.5471 8.9480 0.5390 0.5442 0.5572 8.9255 0.5478 8.9158 0.5478 8.9199 0.5473 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 0.6648 -0.4138 -0.4310 -0.4286 -0.7589 0.4682 0.4524 0.4489 0.4524 -0.9148 0.4529 -0.9480 0.4610 0.4558 0.4428 -0.9255 0.4522 -0.9158 0.4522 -0.9199 0.4527 3.7175 0.9785 0.9658 0.9675 1.8714 0.7578 0.7845 0.7896 0.8255 1.6257 0.8236 1.5949 0.8100 0.7833 0.8309 1.5512 0.8042 1.6193 0.8233 1.6213 0.7927 3.7175 0.9785 0.9658 0.9675 1.8714 0.7578 0.7845 0.7896 0.8255 1.6257 0.8236 1.5949 0.8100 0.7833 0.8309 1.5512 0.8042 1.6193 0.8233 1.6213 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9209 0.8805 0.8783 0.9583 0.7505 0.1243 0.7744 0.7809 0.1663 0.6593 0.6653 0.7680 0.1529 0.1584 0.6815 0.6910 0.1412 0.7500 0.6701 0.7602 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007604402 -781.205724084085 11.78670 -11.94999 -0.16329 -3.23740 3.77742 0.54002 -0.40451 0.42150 0.01699 0.56442 1.43465 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:-1.0947,.4772,.2878;-1.1765,-.9213,.3261;-.5149,.8635,-.9455;-2.4101,1.0099,.313;-.3273,.9195,1.425;-.2049,1.8734,1.4227;.503,-2.6424,1.6667;-1.8869,2.5988,-2.3824;2.5599,.0754,.0263;1.4379,-2.3461,-1.2674;1.8928,-1.4764,-1.2237;2.2307,-.1371,1.7394;1.3457,.2743,1.696;.5074,-2.1152,-1.3539;2.0339,-1.094,1.7297;-2.7676,2.8389,-2.0848;-2.8689,2.3474,-1.2648;1.4246,-2.8143,1.4493;1.4506,-2.729,.4715;2.608,.1239,-.9558;1.8399,.6517,-1.1977; 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 644.3857051198 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 2.287e-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 0.012 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:-1.0947,.4772,.2878;-1.1765,-.9213,.3261;-.5149,.8635,-.9455;-2.4101,1.0099,.313;-.3273,.9195,1.425;-.2049,1.8734,1.4227;.503,-2.6424,1.6667;-1.8869,2.5988,-2.3824;2.5599,.0754,.0263;1.4379,-2.3461,-1.2674;1.8928,-1.4764,-1.2237;2.2307,-.1371,1.7394;1.3457,.2743,1.696;.5074,-2.1152,-1.3539;2.0339,-1.094,1.7297;-2.7676,2.8389,-2.0848;-2.8689,2.3474,-1.2648;1.4246,-2.8143,1.4493;1.4506,-2.729,.4715;2.608,.1239,-.9558;1.8399,.6517,-1.1977; 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 1536 GEPOL Volume 1047.6214 GEPOL Surface-area 771.2181 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26733262 644.38570512 -1425.65303774 -2381.59631224 955.94327450 -0.11380992 -1557.82353378 776.55620116 2.00606670 46.000079470344 46.000079470344 92.000158940688 -49.194621080212 -4.177650148594 -53.372271228805 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 -681.1912 -681.1848 -681.1804 -530.0186 -529.9792 -529.9551 -529.8033 -529.7210 -529.6923 -191.5068 -35.1134 -33.8440 -33.7640 -30.3077 -29.9033 -29.8563 -29.8429 -29.5512 -29.3042 -16.8574 -15.8343 -15.6804 -15.6509 -15.6276 -15.5570 -15.4499 -14.7163 -14.5881 -13.0712 -12.6340 -12.5073 -12.4470 -12.3239 -12.1840 -12.1288 -11.8791 -11.5870 -11.4650 -11.1103 -10.6511 -9.9263 -9.9102 -9.8296 -9.8142 -9.6904 -9.5355 3.1487 4.2200 4.7882 4.8532 5.5406 6.5130 6.6856 7.5445 8.2214 8.4799 8.8602 9.2278 9.3830 9.4571 10.2995 13.0898 13.4579 14.3158 15.4246 22.3463 23.6366 23.8208 23.8704 24.0782 25.0236 25.3121 25.8138 26.0214 26.0969 26.7028 26.8804 27.1450 27.6127 27.9532 28.1981 28.5732 28.9060 29.3561 30.0621 30.3083 30.7801 31.0817 31.6182 31.6438 31.9448 32.3744 32.9171 33.1776 33.4768 33.6971 34.3593 34.6674 34.7817 35.4683 36.0741 36.5085 37.2169 37.6938 37.8734 38.4671 39.4960 39.9307 40.4569 40.8279 41.0099 45.0343 46.7278 46.7744 47.3153 47.9998 48.1712 48.2423 48.3835 48.5402 48.6554 48.8207 48.8981 49.0596 49.0952 49.3011 49.3498 49.4397 49.5039 49.5568 49.7008 49.9413 50.1898 51.1437 51.4819 52.0104 53.0740 53.3448 53.9931 55.0252 55.5096 57.1698 63.6448 65.9801 66.5625 66.8487 67.4371 68.5126 68.7315 69.3337 70.3508 72.0256 73.3510 73.6233 73.8096 74.6550 74.7719 75.5577 84.1876 87.2674 89.2053 89.4325 270.8727 687.4863 689.8580 693.0872 693.3675 694.9743 696.4701 890.4779 891.0675 898.7000 -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 0.665103 -0.414721 -0.430691 -0.428064 -0.758097 0.468131 0.452488 0.448526 0.452260 -0.914979 0.452963 -0.947927 0.460713 0.455712 0.442793 -0.925943 0.452051 -0.915598 0.452324 -0.919740 0.452697 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 4.3349 9.4147 9.4307 9.4281 8.7581 0.5319 0.5475 0.5515 0.5477 8.9150 0.5470 8.9479 0.5393 0.5443 0.5572 8.9259 0.5479 8.9156 0.5477 8.9197 0.5473 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 0.6651 -0.4147 -0.4307 -0.4281 -0.7581 0.4681 0.4525 0.4485 0.4523 -0.9150 0.4530 -0.9479 0.4607 0.4557 0.4428 -0.9259 0.4521 -0.9156 0.4523 -0.9197 0.4527 3.7171 0.9773 0.9662 0.9686 1.8723 0.7580 0.7843 0.7897 0.8256 1.6255 0.8236 1.5951 0.8101 0.7835 0.8308 1.5503 0.8044 1.6195 0.8233 1.6216 0.7928 3.7171 0.9773 0.9662 0.9686 1.8723 0.7580 0.7843 0.7897 0.8256 1.6255 0.8236 1.5951 0.8101 0.7835 0.8308 1.5503 0.8044 1.6195 0.8233 1.6216 0.7928 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9196 0.8809 0.8773 0.9593 0.7504 0.1243 0.7744 0.7810 0.1665 0.6593 0.6652 0.7681 0.1528 0.1585 0.6816 0.6908 0.1413 0.7484 0.6701 0.7601 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007600999 -781.205899925204 11.77198 -11.94982 -0.17784 -3.29693 3.79140 0.49447 -0.38304 0.39062 0.00758 0.52553 1.33579 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:-1.0933,.4814,.2839;-1.1741,-.9182,.3183;-.5148,.8703,-.9489;-2.4087,1.0134,.3108;-.3262,.9197,1.4224;-.2057,1.8748,1.4265;.503,-2.6497,1.6676;-1.8957,2.6011,-2.3885;2.5596,.073,.0272;1.4396,-2.3492,-1.2675;1.8933,-1.4788,-1.2237;2.2316,-.136,1.741;1.347,.2773,1.6974;.5087,-2.1197,-1.3524;2.0317,-1.0928,1.7311;-2.7705,2.8488,-2.0753;-2.8665,2.3354,-1.265;1.4264,-2.8133,1.4503;1.4522,-2.7301,.4725;2.6068,.121,-.9552;1.8382,.6494,-1.1948; 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 644.3035267642 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 2.288e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-1.0933,.4814,.2839;-1.1741,-.9182,.3183;-.5148,.8703,-.9489;-2.4087,1.0134,.3108;-.3262,.9197,1.4224;-.2057,1.8748,1.4265;.503,-2.6497,1.6676;-1.8957,2.6011,-2.3885;2.5596,.073,.0272;1.4396,-2.3492,-1.2675;1.8933,-1.4788,-1.2237;2.2316,-.136,1.741;1.347,.2773,1.6974;.5087,-2.1197,-1.3524;2.0317,-1.0928,1.7311;-2.7705,2.8488,-2.0753;-2.8665,2.3354,-1.265;1.4264,-2.8133,1.4503;1.4522,-2.7301,.4725;2.6068,.121,-.9552;1.8382,.6494,-1.1948; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1534 GEPOL Volume 1047.7173 GEPOL Surface-area 771.1903 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26743415 644.30352676 -1425.57096091 -2381.44406513 955.87310422 -0.11381682 -1557.81733778 776.54990363 2.00607499 46.000076947733 46.000076947733 92.000153895466 -49.193442385449 -4.177592908056 -53.371035293505 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 -681.1966 -681.1840 -681.1818 -530.0163 -529.9825 -529.9568 -529.8311 -529.7254 -529.7015 -191.5103 -35.1151 -33.8421 -33.7699 -30.3070 -29.9029 -29.8456 -29.8368 -29.5502 -29.3022 -16.8598 -15.8326 -15.6783 -15.6502 -15.6013 -15.5464 -15.4504 -14.7155 -14.5877 -13.0778 -12.6373 -12.5094 -12.4462 -12.3278 -12.1870 -12.1272 -11.8853 -11.5903 -11.4659 -11.1128 -10.6529 -9.9263 -9.9104 -9.8311 -9.8147 -9.6921 -9.5376 3.1481 4.2139 4.7849 4.8456 5.5361 6.5016 6.6829 7.5446 8.2165 8.4815 8.8593 9.2302 9.3798 9.4570 10.2863 13.0802 13.4632 14.3113 15.4218 22.3430 23.6352 23.7993 23.8465 24.0860 25.0217 25.3109 25.8149 26.0195 26.0973 26.6968 26.8572 27.1470 27.6109 27.9509 28.2007 28.5854 28.9152 29.3621 30.0586 30.3038 30.7798 31.0848 31.6289 31.6411 31.9448 32.3597 32.9164 33.1748 33.4748 33.6949 34.3515 34.6649 34.7738 35.4632 36.0617 36.5117 37.2193 37.6744 37.8711 38.4623 39.5134 39.9251 40.4584 40.8234 41.0186 45.0201 46.7207 46.7877 47.3192 47.9953 48.1720 48.2400 48.3828 48.5382 48.6536 48.8217 48.8977 49.0706 49.1033 49.3032 49.3483 49.4412 49.5040 49.5536 49.6917 49.9297 50.1951 51.1593 51.4738 52.0109 53.0886 53.3408 53.9909 55.0206 55.4958 57.1689 63.6585 65.9478 66.5543 66.8554 67.4386 68.4963 68.6957 69.3337 70.3474 72.0293 73.2613 73.6153 73.8057 74.6436 74.7823 75.5370 84.1848 87.2619 89.1913 89.4468 270.8719 687.4835 689.8702 693.0894 693.3660 694.9695 696.4696 890.4839 891.0438 898.6856 -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 0.665402 -0.415445 -0.430383 -0.427744 -0.757813 0.468221 0.452606 0.448477 0.452183 -0.915107 0.453020 -0.948003 0.460660 0.455593 0.442876 -0.926620 0.452155 -0.915412 0.452353 -0.919723 0.452705 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 4.3346 9.4154 9.4304 9.4277 8.7578 0.5318 0.5474 0.5515 0.5478 8.9151 0.5470 8.9480 0.5393 0.5444 0.5571 8.9266 0.5478 8.9154 0.5476 8.9197 0.5473 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 0.6654 -0.4154 -0.4304 -0.4277 -0.7578 0.4682 0.4526 0.4485 0.4522 -0.9151 0.4530 -0.9480 0.4607 0.4556 0.4429 -0.9266 0.4522 -0.9154 0.4524 -0.9197 0.4527 3.7166 0.9763 0.9666 0.9693 1.8727 0.7580 0.7841 0.7895 0.8257 1.6253 0.8235 1.5951 0.8101 0.7836 0.8307 1.5496 0.8046 1.6197 0.8232 1.6217 0.7928 3.7166 0.9763 0.9666 0.9693 1.8727 0.7580 0.7841 0.7895 0.8257 1.6253 0.8235 1.5951 0.8101 0.7836 0.8307 1.5496 0.8046 1.6197 0.8232 1.6217 0.7928 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9187 0.8814 0.8765 0.9599 0.7503 0.1241 0.7746 0.7812 0.1666 0.6593 0.6650 0.7681 0.1528 0.1586 0.6818 0.6905 0.1415 0.7472 0.6701 0.7600 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007598798 -781.205919485937 11.75678 -11.94180 -0.18502 -3.34997 3.81251 0.46254 -0.35522 0.35819 0.00296 0.49818 1.26627 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:-1.091,.4865,.2788;-1.1709,-.9141,.3084;-.5135,.8793,-.9527;-2.4067,1.0175,.3075;-.3249,.9205,1.4191;-.2074,1.8763,1.4307;.504,-2.6584,1.669;-1.9056,2.6086,-2.3931;2.5588,.0705,.0288;1.4414,-2.353,-1.2675;1.8939,-1.4819,-1.2234;2.2319,-.1355,1.743;1.3479,.2792,1.6985;.5101,-2.1249,-1.351;2.0296,-1.0921,1.7327;-2.7794,2.8473,-2.0709;-2.8598,2.3318,-1.2604;1.4291,-2.8129,1.4518;1.4546,-2.7311,.4739;2.6049,.1177,-.9539;1.8357,.6462,-1.1917; 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 644.2740966514 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 2.288e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 sec -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:-1.091,.4865,.2788;-1.1709,-.9141,.3084;-.5135,.8793,-.9527;-2.4067,1.0175,.3075;-.3249,.9205,1.4191;-.2074,1.8763,1.4307;.504,-2.6584,1.669;-1.9056,2.6086,-2.3931;2.5588,.0705,.0288;1.4414,-2.353,-1.2675;1.8939,-1.4819,-1.2234;2.2319,-.1355,1.743;1.3479,.2792,1.6985;.5101,-2.1249,-1.351;2.0296,-1.0921,1.7327;-2.7794,2.8473,-2.0709;-2.8598,2.3318,-1.2604;1.4291,-2.8129,1.4518;1.4546,-2.7311,.4739;2.6049,.1177,-.9539;1.8357,.6462,-1.1917; 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 1530 GEPOL Volume 1047.8118 GEPOL Surface-area 771.3152 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.26752136 644.27409665 -1425.54161801 -2381.38878227 955.84716426 -0.11387415 -1557.81379086 776.54626950 2.00607981 46.000073295209 46.000073295209 92.000146590419 -49.193119816460 -4.177626334259 -53.370746150720 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 -681.2089 -681.1887 -681.1743 -530.0131 -529.9831 -529.9596 -529.8176 -529.7218 -529.7017 -191.5128 -35.1170 -33.8397 -33.7771 -30.3060 -29.9030 -29.8438 -29.8350 -29.5491 -29.3000 -16.8627 -15.8314 -15.6770 -15.6513 -15.5965 -15.5410 -15.4502 -14.7168 -14.5873 -13.0834 -12.6393 -12.5117 -12.4437 -12.3309 -12.1891 -12.1250 -11.8841 -11.5942 -11.4651 -11.1161 -10.6529 -9.9257 -9.9102 -9.8266 -9.8144 -9.6922 -9.5377 3.1496 4.2193 4.7853 4.8468 5.5345 6.5147 6.6832 7.5445 8.2145 8.4802 8.8669 9.2368 9.3826 9.4582 10.2803 13.0736 13.4682 14.3130 15.4209 22.3408 23.6352 23.7931 23.8413 24.0931 25.0190 25.3112 25.8163 26.0190 26.0999 26.6995 26.8621 27.1513 27.6099 27.9518 28.2027 28.5982 28.9214 29.3674 30.0573 30.3004 30.7915 31.0882 31.6273 31.6651 31.9470 32.3563 32.9170 33.1739 33.4793 33.6970 34.3440 34.6647 34.7698 35.4592 36.0444 36.5177 37.2213 37.6438 37.8665 38.4599 39.5377 39.9180 40.4575 40.8209 41.0407 45.0103 46.7153 46.7963 47.3253 47.9984 48.1737 48.2377 48.3827 48.5373 48.6525 48.8235 48.8971 49.0749 49.1086 49.3042 49.3464 49.4436 49.5007 49.5515 49.6799 49.9300 50.2008 51.1708 51.4808 52.0529 53.1041 53.3392 53.9906 55.0167 55.4852 57.1731 63.6708 65.9378 66.6034 66.8688 67.4413 68.4831 68.6717 69.3377 70.3522 72.0355 73.2936 73.6236 73.8062 74.6349 74.7892 75.5331 84.1854 87.2596 89.1790 89.4570 270.8722 687.4844 689.9500 693.0971 693.3680 694.9697 696.4753 890.4856 891.0231 898.6733 -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 0.665740 -0.415997 -0.430142 -0.427692 -0.757436 0.468258 0.452759 0.448197 0.452068 -0.915220 0.453071 -0.947970 0.460561 0.455447 0.442929 -0.926845 0.452159 -0.915277 0.452377 -0.919703 0.452715 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 4.3343 9.4160 9.4301 9.4277 8.7574 0.5317 0.5472 0.5518 0.5479 8.9152 0.5469 8.9480 0.5394 0.5446 0.5571 8.9268 0.5478 8.9153 0.5476 8.9197 0.5473 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 0.6657 -0.4160 -0.4301 -0.4277 -0.7574 0.4683 0.4528 0.4482 0.4521 -0.9152 0.4531 -0.9480 0.4606 0.4554 0.4429 -0.9268 0.4522 -0.9153 0.4524 -0.9197 0.4527 3.7160 0.9755 0.9670 0.9697 1.8731 0.7580 0.7838 0.7896 0.8258 1.6251 0.8235 1.5952 0.8102 0.7838 0.8306 1.5494 0.8051 1.6199 0.8232 1.6218 0.7929 3.7160 0.9755 0.9670 0.9697 1.8731 0.7580 0.7838 0.7896 0.8258 1.6251 0.8235 1.5952 0.8102 0.7838 0.8306 1.5494 0.8051 1.6199 0.8232 1.6218 0.7929 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9182 0.8817 0.8753 0.9605 0.7502 0.1240 0.7747 0.7816 0.1668 0.6593 0.6649 0.7681 0.1528 0.1588 0.6820 0.6903 0.1416 0.7463 0.6700 0.7598 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007596959 -781.205931062625 11.74258 -11.92307 -0.18048 -3.39443 3.85163 0.45720 -0.30988 0.32286 0.01298 0.49170 1.24981 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:-1.0889,.4902,.2755;-1.1689,-.9107,.3026;-.5107,.885,-.9549;-2.4048,1.0209,.3045;-.3239,.9225,1.4168;-.2083,1.8779,1.4319;.5073,-2.6619,1.6711;-1.9123,2.6107,-2.3939;2.5574,.069,.0302;1.4427,-2.3555,-1.2672;1.8949,-1.4842,-1.2228;2.2312,-.1363,1.7444;1.3472,.278,1.6996;.5113,-2.1277,-1.3509;2.0293,-1.0929,1.7338;-2.7838,2.8504,-2.0677;-2.8626,2.3307,-1.2607;1.432,-2.8152,1.4527;1.4566,-2.7326,.4749;2.6033,.1159,-.9524;1.8335,.6435,-1.19; 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 644.2340659999 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 2.288e-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:-1.0889,.4902,.2755;-1.1689,-.9107,.3026;-.5107,.885,-.9549;-2.4048,1.0209,.3045;-.3239,.9225,1.4168;-.2083,1.8779,1.4319;.5073,-2.6619,1.6711;-1.9123,2.6107,-2.3939;2.5574,.069,.0302;1.4427,-2.3555,-1.2672;1.8949,-1.4842,-1.2228;2.2312,-.1363,1.7444;1.3472,.278,1.6996;.5113,-2.1277,-1.3509;2.0293,-1.0929,1.7338;-2.7838,2.8504,-2.0677;-2.8626,2.3307,-1.2607;1.432,-2.8152,1.4527;1.4566,-2.7326,.4749;2.6033,.1159,-.9524;1.8335,.6435,-1.19; 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 1529 GEPOL Volume 1047.7669 GEPOL Surface-area 771.3994 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26755324 644.23406600 -1425.50161924 -2381.30770323 955.80608399 -0.11384729 -1557.82007881 776.55252557 2.00607174 46.000070119980 46.000070119980 92.000140239960 -49.193832277989 -4.177689179369 -53.371521457358 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 -681.2081 -681.1913 -681.1754 -530.0127 -529.9835 -529.9593 -529.8184 -529.7250 -529.7026 -191.5143 -35.1177 -33.8392 -33.7794 -30.3067 -29.9044 -29.8499 -29.8394 -29.5523 -29.3037 -16.8661 -15.8326 -15.6771 -15.6533 -15.6020 -15.5441 -15.4515 -14.7178 -14.5885 -13.0860 -12.6399 -12.5129 -12.4440 -12.3324 -12.1898 -12.1251 -11.8873 -11.5957 -11.4665 -11.1169 -10.6538 -9.9254 -9.9105 -9.8290 -9.8159 -9.6941 -9.5396 3.1508 4.2236 4.7873 4.8506 5.5354 6.5228 6.6860 7.5442 8.2160 8.4801 8.8707 9.2392 9.3822 9.4582 10.2842 13.0728 13.4696 14.3080 15.4198 22.3412 23.6374 23.7904 23.8408 24.0947 25.0169 25.3119 25.8167 26.0203 26.1020 26.6980 26.8673 27.1551 27.6097 27.9538 28.2002 28.6060 28.9305 29.3688 30.0576 30.3007 30.7937 31.0929 31.6257 31.6708 31.9497 32.3562 32.9187 33.1783 33.4782 33.6982 34.3384 34.6654 34.7652 35.4587 36.0339 36.5163 37.2225 37.6247 37.8599 38.4576 39.5519 39.9125 40.4635 40.8215 41.0712 45.0114 46.7161 46.7944 47.3299 47.9943 48.1736 48.2363 48.3798 48.5369 48.6531 48.8243 48.8966 49.0732 49.1072 49.3036 49.3470 49.4440 49.5012 49.5505 49.6693 49.9239 50.1987 51.1761 51.4807 52.0600 53.1107 53.3399 53.9863 55.0198 55.4866 57.1780 63.6769 65.9391 66.6262 66.8767 67.4448 68.4835 68.6701 69.3432 70.3516 72.0373 73.3284 73.6348 73.8150 74.6391 74.7898 75.5403 84.1844 87.2594 89.1755 89.4581 270.8722 687.4868 689.9727 693.0975 693.3721 694.9667 696.4764 890.4841 891.0162 898.6702 -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 0.665767 -0.416177 -0.429934 -0.427673 -0.757372 0.468313 0.452806 0.448213 0.452052 -0.915286 0.453112 -0.947970 0.460652 0.455389 0.442933 -0.927094 0.452200 -0.915233 0.452366 -0.919795 0.452731 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 4.3342 9.4162 9.4299 9.4277 8.7574 0.5317 0.5472 0.5518 0.5479 8.9153 0.5469 8.9480 0.5393 0.5446 0.5571 8.9271 0.5478 8.9152 0.5476 8.9198 0.5473 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 0.6658 -0.4162 -0.4299 -0.4277 -0.7574 0.4683 0.4528 0.4482 0.4521 -0.9153 0.4531 -0.9480 0.4607 0.4554 0.4429 -0.9271 0.4522 -0.9152 0.4524 -0.9198 0.4527 3.7159 0.9753 0.9673 0.9698 1.8731 0.7579 0.7836 0.7896 0.8258 1.6250 0.8234 1.5953 0.8100 0.7839 0.8306 1.5493 0.8052 1.6199 0.8232 1.6217 0.7930 3.7159 0.9753 0.9673 0.9698 1.8731 0.7579 0.7836 0.7896 0.8258 1.6250 0.8234 1.5953 0.8100 0.7839 0.8306 1.5493 0.8052 1.6199 0.8232 1.6217 0.7930 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9181 0.8818 0.8749 0.9608 0.7501 0.1239 0.7748 0.7817 0.1668 0.6592 0.6648 0.7682 0.1528 0.1588 0.6820 0.6903 0.1416 0.7460 0.6700 0.7595 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007595624 -781.205944759285 11.72304 -11.90752 -0.18448 -3.43056 3.87791 0.44735 -0.28216 0.29789 0.01572 0.48415 1.23062 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:-1.0889,.4902,.2755;-1.1689,-.9107,.3026;-.5107,.885,-.9549;-2.4048,1.0209,.3045;-.3239,.9225,1.4168;-.2083,1.8779,1.4319;.5073,-2.6619,1.6711;-1.9123,2.6107,-2.3939;2.5574,.069,.0302;1.4427,-2.3555,-1.2672;1.8949,-1.4842,-1.2228;2.2312,-.1363,1.7444;1.3472,.278,1.6996;.5113,-2.1277,-1.3509;2.0293,-1.0929,1.7338;-2.7838,2.8504,-2.0677;-2.8626,2.3307,-1.2607;1.432,-2.8152,1.4527;1.4566,-2.7326,.4749;2.6033,.1159,-.9524;1.8335,.6435,-1.19; 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 644.2340659999 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 2.288e-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 0.014 sec Total time needed 0.025 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:-1.0889,.4902,.2755;-1.1689,-.9107,.3026;-.5107,.885,-.9549;-2.4048,1.0209,.3045;-.3239,.9225,1.4168;-.2083,1.8779,1.4319;.5073,-2.6619,1.6711;-1.9123,2.6107,-2.3939;2.5574,.069,.0302;1.4427,-2.3555,-1.2672;1.8949,-1.4842,-1.2228;2.2312,-.1363,1.7444;1.3472,.278,1.6996;.5113,-2.1277,-1.3509;2.0293,-1.0929,1.7338;-2.7838,2.8504,-2.0677;-2.8626,2.3307,-1.2607;1.432,-2.8152,1.4527;1.4566,-2.7326,.4749;2.6033,.1159,-.9524;1.8335,.6435,-1.19; 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 1529 GEPOL Volume 1047.7669 GEPOL Surface-area 771.3994 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26753211 644.23406600 -1425.50159811 -2381.30646771 955.80486960 -0.11384760 -1557.81869417 776.55116206 2.00607348 46.000070120177 46.000070120177 92.000140240354 -49.193793280092 -4.177687869916 -53.371481150007 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 -681.2089 -681.1905 -681.1756 -530.0133 -529.9826 -529.9587 -529.8125 -529.7235 -529.6996 -191.5143 -35.1178 -33.8393 -33.7794 -30.3065 -29.9041 -29.8478 -29.8384 -29.5516 -29.3030 -16.8658 -15.8324 -15.6770 -15.6531 -15.6005 -15.5433 -15.4512 -14.7176 -14.5884 -13.0857 -12.6397 -12.5128 -12.4437 -12.3321 -12.1896 -12.1249 -11.8860 -11.5956 -11.4663 -11.1169 -10.6531 -9.9254 -9.9102 -9.8266 -9.8155 -9.6936 -9.5389 3.1510 4.2243 4.7876 4.8510 5.5357 6.5235 6.6863 7.5443 8.2162 8.4803 8.8710 9.2394 9.3824 9.4584 10.2843 13.0729 13.4699 14.3081 15.4199 22.3413 23.6375 23.7912 23.8411 24.0948 25.0171 25.3121 25.8171 26.0205 26.1022 26.6999 26.8693 27.1553 27.6099 27.9540 28.2003 28.6063 28.9312 29.3690 30.0580 30.3009 30.7943 31.0931 31.6261 31.6712 31.9499 32.3564 32.9190 33.1784 33.4784 33.6983 34.3385 34.6655 34.7654 35.4589 36.0340 36.5163 37.2225 37.6248 37.8599 38.4577 39.5522 39.9127 40.4639 40.8218 41.0715 45.0115 46.7162 46.7946 47.3302 47.9958 48.1737 48.2364 48.3804 48.5374 48.6536 48.8243 48.8969 49.0742 49.1082 49.3039 49.3474 49.4440 49.5015 49.5507 49.6696 49.9256 50.1990 51.1768 51.4813 52.0608 53.1113 53.3401 53.9864 55.0200 55.4869 57.1783 63.6774 65.9395 66.6275 66.8770 67.4449 68.4839 68.6704 69.3433 70.3518 72.0375 73.3301 73.6353 73.8152 74.6394 74.7898 75.5407 84.1849 87.2595 89.1755 89.4581 270.8722 687.4873 689.9779 693.0986 693.3729 694.9682 696.4773 890.4842 891.0158 898.6702 -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 0.665737 -0.416181 -0.429925 -0.427690 -0.757317 0.468308 0.452811 0.448182 0.452045 -0.915296 0.453115 -0.947949 0.460643 0.455389 0.442920 -0.927039 0.452172 -0.915225 0.452359 -0.919789 0.452730 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 4.3343 9.4162 9.4299 9.4277 8.7573 0.5317 0.5472 0.5518 0.5480 8.9153 0.5469 8.9479 0.5394 0.5446 0.5571 8.9270 0.5478 8.9152 0.5476 8.9198 0.5473 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 0.6657 -0.4162 -0.4299 -0.4277 -0.7573 0.4683 0.4528 0.4482 0.4520 -0.9153 0.4531 -0.9479 0.4606 0.4554 0.4429 -0.9270 0.4522 -0.9152 0.4524 -0.9198 0.4527 3.7159 0.9752 0.9673 0.9698 1.8732 0.7579 0.7836 0.7896 0.8258 1.6250 0.8234 1.5953 0.8101 0.7839 0.8306 1.5493 0.8053 1.6199 0.8232 1.6217 0.7930 3.7159 0.9752 0.9673 0.9698 1.8732 0.7579 0.7836 0.7896 0.8258 1.6250 0.8234 1.5953 0.8101 0.7839 0.8306 1.5493 0.8053 1.6199 0.8232 1.6217 0.7930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9181 0.8818 0.8749 0.9608 0.7501 0.1239 0.7748 0.7818 0.1668 0.6593 0.6648 0.7682 0.1528 0.1588 0.6820 0.6903 0.1416 0.7460 0.6700 0.7595 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007595624 -781.205923629153 11.72304 -11.90745 -0.18441 -3.43056 3.87804 0.44748 -0.28216 0.29800 0.01583 0.48424 1.23085