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:-1.594,-.0255,.0171;-1.4949,-1.4224,.0267;-1.0144,.4325,-1.169;-2.9383,.3224,.0404;-.8835,.5573,1.1415;-1.4562,.5893,1.9043;2.1848,.0517,1.2928;.2002,2.4814,-.911;1.4586,-1.9204,.7665;1.6697,-.5535,-1.8062;.7701,-.2087,-1.7702;2.8196,1.1268,.0279;2.115,1.7987,.0655;1.6361,-1.3601,-1.2481;2.5573,.538,-.7101;.4825,2.6386,-.006;-.0052,1.9609,.5015;1.5942,-.5266,1.8211;.7005,-.1921,1.6275;1.2071,-2.5163,.0257;.2511,-2.4111,-.0434; 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 684.4838560989 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.976e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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:-1.594,-.0255,.0171;-1.4949,-1.4224,.0267;-1.0144,.4325,-1.169;-2.9383,.3224,.0404;-.8835,.5573,1.1415;-1.4562,.5893,1.9043;2.1848,.0517,1.2928;.2002,2.4814,-.911;1.4586,-1.9204,.7665;1.6697,-.5535,-1.8062;.7701,-.2087,-1.7702;2.8196,1.1268,.0279;2.115,1.7987,.0655;1.6361,-1.3601,-1.2481;2.5573,.538,-.7101;.4825,2.6386,-.006;-.0052,1.9609,.5015;1.5942,-.5266,1.8211;.7005,-.1921,1.6275;1.2071,-2.5163,.0257;.2511,-2.4111,-.0434; 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 1447 GEPOL Volume 1011.2795 GEPOL Surface-area 707.5627 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.28455646 684.48385610 -1465.76841256 -2461.79112888 996.02271632 -0.10484073 -1557.97155415 776.68699770 2.00591945 45.999965021458 45.999965021458 91.999930042915 -49.211089987287 -4.190626424766 -53.401716412054 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 -681.5689 -681.3875 -681.2810 -530.0175 -529.9540 -529.8308 -529.8294 -529.6017 -529.5653 -191.6489 -35.5122 -34.2076 -34.0672 -30.2532 -30.0711 -29.8174 -29.6214 -29.5860 -29.1302 -17.1711 -16.1146 -15.7807 -15.6823 -15.5842 -15.5312 -15.3779 -15.0216 -14.8775 -13.4219 -12.8986 -12.7219 -12.5376 -12.4137 -12.2660 -12.1608 -12.0511 -11.6351 -11.5921 -11.2810 -10.7622 -9.9251 -9.8044 -9.7461 -9.7352 -9.5712 -9.4225 3.3190 4.8404 4.9019 5.8369 6.4102 7.3057 7.4708 7.9252 8.1886 8.5651 9.1656 9.4825 9.5958 9.6564 11.3199 12.7420 13.3719 14.4506 15.6266 22.3109 22.9697 23.3751 24.0424 24.2644 24.7861 25.2532 25.6414 25.9035 26.3962 26.7932 27.0490 27.6350 27.6684 28.5003 28.8439 29.3990 29.6167 29.9616 30.6591 31.3157 31.5194 31.8116 31.8684 32.0185 32.5901 32.9567 33.1349 33.5736 33.8204 34.5221 34.7155 35.1914 35.4188 35.7890 36.1745 37.0137 37.6561 37.8553 38.3581 39.2024 39.4495 39.8250 40.8491 42.4235 43.1998 45.5221 46.4394 46.7318 47.1676 48.1152 48.2431 48.4335 48.5928 48.6833 48.8596 48.9261 48.9955 49.2147 49.2262 49.4307 49.4669 49.6182 49.7726 50.0908 50.3350 50.7676 51.1774 51.5922 52.3315 53.2634 53.4169 54.4371 54.7663 55.0162 56.0140 57.4864 63.0180 66.1067 66.9556 67.8592 68.2123 69.2983 69.5750 69.7887 71.2330 71.8997 73.5628 74.5549 74.8326 75.0525 75.4559 76.2016 84.5850 88.2007 89.2173 89.8898 271.3235 688.7330 691.7842 693.5449 694.7393 695.7289 696.7540 890.6432 891.2421 899.2599 -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 0.674922 -0.406870 -0.410113 -0.399831 -0.769364 0.478847 0.442820 0.452966 0.450063 -0.934850 0.453897 -0.952164 0.444449 0.449045 0.445279 -0.919106 0.475473 -0.955645 0.460074 -0.933231 0.453340 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 4.3251 9.4069 9.4101 9.3998 8.7694 0.5212 0.5572 0.5470 0.5499 8.9349 0.5461 8.9522 0.5556 0.5510 0.5547 8.9191 0.5245 8.9556 0.5399 8.9332 0.5467 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 0.6749 -0.4069 -0.4101 -0.3998 -0.7694 0.4788 0.4428 0.4530 0.4501 -0.9349 0.4539 -0.9522 0.4444 0.4490 0.4453 -0.9191 0.4755 -0.9556 0.4601 -0.9332 0.4533 3.6956 1.0004 0.9971 0.9993 1.8843 0.7523 0.8350 0.7879 0.8273 1.6033 0.8061 1.5856 0.8286 0.8273 0.8297 1.6233 0.7943 1.5854 0.8092 1.6088 0.8046 3.6956 1.0004 0.9971 0.9993 1.8843 0.7523 0.8350 0.7879 0.8273 1.6033 0.8061 1.5856 0.8286 0.8273 0.8297 1.6233 0.7943 1.5854 0.8092 1.6088 0.8046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9002 0.8697 0.9686 0.8672 0.7434 0.1156 0.1137 0.1588 0.6765 0.7686 0.1619 0.6659 0.7310 0.6725 0.1467 0.6946 0.6816 0.1332 0.1560 0.6721 0.6882 0.7355 0 1 0 2 0 3 0 4 4 5 4 16 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008951934 -781.207253870960 16.12289 -17.54975 -1.42686 1.89410 -1.31843 0.57566 2.41002 -2.10576 0.30426 1.56841 3.98657 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:-1.623,-.0516,.0109;-1.5518,-1.4582,.0344;-1.0519,.3854,-1.1975;-2.967,.3188,.0403;-.887,.5448,1.1161;-1.4408,.6057,1.9015;2.1706,.056,1.269;.2405,2.5194,-.888;1.4495,-1.8999,.7522;1.6894,-.5854,-1.8434;.8146,-.1749,-1.7901;2.8461,1.1421,.0034;2.1148,1.7875,.0625;1.6105,-1.3525,-1.2311;2.5442,.5284,-.7012;.4935,2.6829,.0264;-.0059,2.0019,.519;1.6147,-.5203,1.839;.7111,-.1865,1.6794;1.2208,-2.549,.046;.2676,-2.4336,-.0544; 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 677.3804925750 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 2.071e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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:-1.623,-.0516,.0109;-1.5518,-1.4582,.0344;-1.0519,.3854,-1.1975;-2.967,.3188,.0403;-.887,.5448,1.1161;-1.4408,.6057,1.9015;2.1706,.056,1.269;.2405,2.5194,-.888;1.4495,-1.8999,.7522;1.6894,-.5854,-1.8434;.8146,-.1749,-1.7901;2.8461,1.1421,.0034;2.1148,1.7875,.0625;1.6105,-1.3525,-1.2311;2.5442,.5284,-.7012;.4935,2.6829,.0264;-.0059,2.0019,.519;1.6147,-.5203,1.839;.7111,-.1865,1.6794;1.2208,-2.549,.046;.2676,-2.4336,-.0544; 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 1466 GEPOL Volume 1022.3302 GEPOL Surface-area 722.0936 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.28437860 677.38049258 -1458.66487117 -2447.33584410 988.67097292 -0.10780466 -1557.83198300 776.54760440 2.00609979 46.000026277791 46.000026277791 92.000052555581 -49.191460525992 -4.186315486903 -53.377776012895 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 -681.4906 -681.3541 -681.2450 -530.0367 -530.0108 -529.9168 -529.9015 -529.6990 -529.6532 -191.6862 -35.3825 -34.0941 -33.9866 -30.2409 -30.0615 -29.7996 -29.6356 -29.6080 -29.1880 -17.0823 -15.9859 -15.7202 -15.6045 -15.5229 -15.4854 -15.3471 -14.9428 -14.7919 -13.3351 -12.8235 -12.6485 -12.4947 -12.4211 -12.2594 -12.2060 -12.1098 -11.6538 -11.6071 -11.2418 -10.7397 -9.9267 -9.8229 -9.7997 -9.7698 -9.6380 -9.5424 3.1654 4.7176 4.7654 5.7202 6.2894 7.2505 7.3851 7.8894 8.0755 8.4376 9.0546 9.3580 9.4357 9.5272 11.0635 12.6925 13.2919 14.2998 15.4002 22.3678 23.0253 23.4025 23.9970 24.3393 24.8298 25.4026 25.7393 25.9997 26.4252 26.8002 27.2476 27.6722 27.8327 28.5175 28.8304 29.2605 29.5020 29.9946 30.4877 31.2793 31.3903 31.7610 31.7862 31.8619 32.6159 32.8488 33.0907 33.3788 33.6576 34.1273 34.6436 35.0074 35.3434 35.5798 35.9892 36.9301 37.6260 37.6637 38.1339 39.2796 39.4885 40.3262 40.9855 42.6070 43.5472 45.2456 46.3898 46.6789 47.0611 48.1186 48.1851 48.3923 48.4925 48.6906 48.8805 48.9303 48.9519 49.2100 49.2269 49.3901 49.4758 49.5923 49.6749 49.9387 50.0981 50.5989 50.8910 51.4066 52.1756 52.9776 53.2240 54.5483 54.8126 55.0358 56.0225 57.2298 62.9102 65.8185 66.5927 67.7458 68.1318 68.9880 69.0783 69.6653 70.7308 71.7354 73.3505 74.2875 74.4108 74.5824 75.0188 75.5358 84.5059 87.7576 89.0867 89.5806 271.0117 688.4037 691.7245 693.5044 694.6899 695.6243 696.7271 890.4131 891.0601 898.8848 -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 0.685389 -0.413381 -0.415902 -0.405365 -0.767709 0.477830 0.440823 0.453538 0.449126 -0.929916 0.452604 -0.948496 0.442706 0.446235 0.442519 -0.915275 0.473268 -0.948922 0.458187 -0.930045 0.452787 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 4.3146 9.4134 9.4159 9.4054 8.7677 0.5222 0.5592 0.5465 0.5509 8.9299 0.5474 8.9485 0.5573 0.5538 0.5575 8.9153 0.5267 8.9489 0.5418 8.9300 0.5472 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 0.6854 -0.4134 -0.4159 -0.4054 -0.7677 0.4778 0.4408 0.4535 0.4491 -0.9299 0.4526 -0.9485 0.4427 0.4462 0.4425 -0.9153 0.4733 -0.9489 0.4582 -0.9300 0.4528 3.6831 0.9919 0.9874 0.9923 1.8867 0.7530 0.8362 0.7856 0.8279 1.6072 0.8054 1.5877 0.8298 0.8297 0.8317 1.6266 0.7961 1.5926 0.8097 1.6113 0.8032 3.6831 0.9919 0.9874 0.9923 1.8867 0.7530 0.8362 0.7856 0.8279 1.6072 0.8054 1.5877 0.8298 0.8297 0.8317 1.6266 0.7961 1.5926 0.8097 1.6113 0.8032 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8959 0.8690 0.9603 0.8731 0.7437 0.1136 0.1109 0.1582 0.6784 0.7705 0.1627 0.6656 0.7357 0.6743 0.1464 0.6959 0.6844 0.1338 0.1567 0.6766 0.6937 0.7396 0 1 0 2 0 3 0 4 4 5 4 16 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008819867 -781.210416074893 16.36723 -17.79489 -1.42766 2.18765 -1.47710 0.71055 2.50141 -2.12205 0.37936 1.63921 4.16655 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:-1.6617,-.0794,.0031;-1.6188,-1.494,.0491;-1.1009,.3303,-1.2292;-3.004,.3142,.0447;-.8962,.5287,1.0838;-1.4241,.622,1.8898;2.1682,.0617,1.2785;.2924,2.5809,-.8554;1.432,-1.9021,.775;1.7119,-.5955,-1.8656;.8478,-.1642,-1.823;2.8534,1.1415,-.0064;2.1248,1.7899,.0421;1.5994,-1.3595,-1.2587;2.5561,.5463,-.7238;.5142,2.7257,.0721;-.0071,2.0382,.533;1.6295,-.5205,1.8561;.725,-.183,1.7114;1.2385,-2.5448,.055;.2801,-2.4755,-.0374; 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 671.2893527695 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 2.157e-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 0.015 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:-1.6617,-.0794,.0031;-1.6188,-1.494,.0491;-1.1009,.3303,-1.2292;-3.004,.3142,.0447;-.8962,.5287,1.0838;-1.4241,.622,1.8898;2.1682,.0617,1.2785;.2924,2.5809,-.8554;1.432,-1.9021,.775;1.7119,-.5955,-1.8656;.8478,-.1642,-1.823;2.8534,1.1415,-.0064;2.1248,1.7899,.0421;1.5994,-1.3595,-1.2587;2.5561,.5463,-.7238;.5142,2.7257,.0721;-.0071,2.0382,.533;1.6295,-.5205,1.8561;.725,-.183,1.7114;1.2385,-2.5448,.055;.2801,-2.4755,-.0374; 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 1492 GEPOL Volume 1030.5308 GEPOL Surface-area 735.3299 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.28231263 671.28935277 -1452.57166540 -2435.24158466 982.66991926 -0.10906486 -1557.76821816 776.48590552 2.00617707 46.000033604482 46.000033604482 92.000067208963 -49.183597212082 -4.183452705248 -53.367049917330 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 -681.3953 -681.2959 -681.2090 -530.0517 -530.0198 -529.9284 -529.9139 -529.7443 -529.6681 -191.7031 -35.2472 -33.9752 -33.8964 -30.2415 -30.0538 -29.8074 -29.6592 -29.5924 -29.2381 -16.9995 -15.8730 -15.6950 -15.5754 -15.4939 -15.4620 -15.3598 -14.8588 -14.7055 -13.2405 -12.7458 -12.5634 -12.4761 -12.4160 -12.2461 -12.1971 -12.1323 -11.6380 -11.5730 -11.1915 -10.7060 -9.9269 -9.8631 -9.8146 -9.7836 -9.6642 -9.5561 3.0822 4.6102 4.6874 5.6755 6.1619 7.1977 7.3089 7.8893 7.9756 8.3366 8.9604 9.2390 9.3499 9.4950 10.8653 12.6750 13.2340 14.1576 15.2162 22.3502 23.1287 23.4368 24.0584 24.3863 24.8354 25.3858 25.7959 26.0790 26.4516 26.7365 27.3505 27.7058 27.9114 28.5681 28.9162 29.1730 29.5468 30.0771 30.3879 31.1182 31.3316 31.5896 31.7201 31.8195 32.5959 32.8541 33.0801 33.2845 33.4457 33.9709 34.4627 34.9204 35.2702 35.4804 35.7877 36.8358 37.4714 37.5516 37.8782 39.1862 39.3586 40.4416 40.9091 42.3494 43.3364 45.0221 46.2898 46.6595 47.0188 48.1127 48.1866 48.3379 48.4342 48.6857 48.8868 48.9129 48.9595 49.2038 49.2123 49.3018 49.4032 49.5291 49.6109 49.8480 50.0886 50.5453 50.6864 51.3224 52.1207 52.6869 53.0678 54.5336 54.8058 54.9283 55.9832 57.1142 62.8574 65.5504 66.3042 67.5263 67.8823 68.6163 68.8994 69.4689 70.6356 71.6353 73.2744 73.8066 74.0890 74.5590 74.9394 75.2351 84.4404 87.3786 88.9451 89.3039 270.7591 688.2437 691.5718 693.2954 694.5123 695.3877 696.6148 890.2150 890.9071 898.5844 -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 0.692791 -0.420085 -0.422031 -0.410737 -0.765562 0.476405 0.441228 0.454543 0.449497 -0.926760 0.451320 -0.946207 0.441467 0.446737 0.442377 -0.912113 0.470900 -0.944498 0.455736 -0.927018 0.452009 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 4.3072 9.4201 9.4220 9.4107 8.7656 0.5236 0.5588 0.5455 0.5505 8.9268 0.5487 8.9462 0.5585 0.5533 0.5576 8.9121 0.5291 8.9445 0.5443 8.9270 0.5480 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 0.6928 -0.4201 -0.4220 -0.4107 -0.7656 0.4764 0.4412 0.4545 0.4495 -0.9268 0.4513 -0.9462 0.4415 0.4467 0.4424 -0.9121 0.4709 -0.9445 0.4557 -0.9270 0.4520 3.6748 0.9821 0.9771 0.9857 1.8883 0.7539 0.8354 0.7825 0.8273 1.6096 0.8044 1.5891 0.8306 0.8288 0.8313 1.6288 0.7981 1.5969 0.8109 1.6133 0.8012 3.6748 0.9821 0.9771 0.9857 1.8883 0.7539 0.8354 0.7825 0.8273 1.6096 0.8044 1.5891 0.8306 0.8288 0.8313 1.6288 0.7981 1.5969 0.8109 1.6133 0.8012 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8929 0.8698 0.9522 0.8806 0.7443 0.1111 0.1067 0.1554 0.6808 0.7722 0.1616 0.6668 0.7414 0.6775 0.1436 0.6977 0.6880 0.1334 0.1531 0.6817 0.7000 0.7456 0 1 0 2 0 3 0 4 4 5 4 16 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008657334 -781.211457921554 16.72941 -18.07324 -1.34383 2.46083 -1.67888 0.78195 2.53835 -2.16069 0.37766 1.59999 4.06684 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:-1.6893,-.0918,-.0032;-1.6546,-1.5075,.058;-1.1388,.3016,-1.2477;-3.0306,.3089,.0503;-.9084,.5213,1.0608;-1.4186,.6261,1.8741;2.1731,.0544,1.2806;.3163,2.64,-.8329;1.4465,-1.8912,.7675;1.7171,-.6027,-1.881;.8548,-.1749,-1.8449;2.8602,1.1416,-.0119;2.129,1.7865,.0425;1.6109,-1.3523,-1.2578;2.5626,.5455,-.7282;.531,2.7507,.1005;.0032,2.0504,.5332;1.6348,-.5164,1.8681;.7333,-.1845,1.7117;1.2448,-2.5457,.0611;.2834,-2.4989,-.0068; 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 667.9584398208 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 2.177e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6893,-.0918,-.0032;-1.6546,-1.5075,.058;-1.1388,.3016,-1.2477;-3.0306,.3089,.0503;-.9084,.5213,1.0608;-1.4186,.6261,1.8741;2.1731,.0544,1.2806;.3163,2.64,-.8329;1.4465,-1.8912,.7675;1.7171,-.6027,-1.881;.8548,-.1749,-1.8449;2.8602,1.1416,-.0119;2.129,1.7865,.0425;1.6109,-1.3523,-1.2578;2.5626,.5455,-.7282;.531,2.7507,.1005;.0032,2.0504,.5332;1.6348,-.5164,1.8681;.7333,-.1845,1.7117;1.2448,-2.5457,.0611;.2834,-2.4989,-.0068; 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 1502 GEPOL Volume 1034.1981 GEPOL Surface-area 742.5951 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.28102853 667.95843982 -1449.23946835 -2428.56679207 979.32732373 -0.10990620 -1557.76507685 776.48404833 2.00617782 46.000015504946 46.000015504946 92.000031009892 -49.183630546877 -4.182256721191 -53.365887268068 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 -681.3233 -681.2490 -681.1946 -530.0575 -529.9808 -529.9450 -529.9238 -529.7825 -529.6833 -191.6807 -35.1911 -33.9210 -33.8527 -30.2518 -30.0587 -29.8388 -29.6741 -29.5971 -29.2738 -16.9709 -15.8482 -15.7176 -15.5672 -15.5025 -15.4798 -15.3762 -14.8189 -14.6721 -13.1896 -12.7077 -12.5273 -12.4607 -12.3959 -12.2382 -12.2012 -12.1315 -11.6228 -11.5554 -11.1607 -10.6925 -9.9312 -9.8611 -9.8397 -9.7791 -9.6839 -9.5876 3.0483 4.5633 4.6805 5.6494 6.0823 7.1728 7.2920 7.8334 7.9463 8.3208 8.9068 9.2009 9.3200 9.4525 10.8325 12.7170 13.2408 14.1277 15.1999 22.4158 23.2022 23.4580 24.0728 24.4025 24.8526 25.4404 25.8260 26.1292 26.4771 26.7364 27.3731 27.7277 27.9438 28.5963 28.9133 29.0921 29.4781 30.1052 30.4096 31.0737 31.2833 31.4855 31.6615 31.8165 32.5703 32.8720 33.0741 33.2532 33.3399 33.9094 34.3677 34.9256 35.1840 35.4630 35.6660 36.7907 37.3539 37.4903 37.7954 39.1810 39.2760 40.4413 40.9233 42.2666 43.2852 45.0169 46.2601 46.6644 47.0703 48.1046 48.1935 48.3083 48.4247 48.6901 48.8746 48.8968 48.9745 49.1807 49.1930 49.2709 49.4086 49.5222 49.6077 49.8028 50.0490 50.5351 50.6231 51.3440 52.0530 52.5384 53.0273 54.5973 54.8076 54.9206 55.9932 57.0977 62.9347 65.5099 66.2908 67.4885 67.7946 68.5411 68.8483 69.3554 70.4847 71.6504 73.2900 73.9357 74.0500 74.3744 74.8376 75.0756 84.4854 87.3051 88.9021 89.2655 270.7524 688.1778 691.5050 693.2111 694.4547 695.2644 696.4787 890.1960 890.8713 898.5294 -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 0.691765 -0.422257 -0.423750 -0.412945 -0.763363 0.475483 0.441640 0.455388 0.449541 -0.925090 0.450902 -0.945358 0.441061 0.447041 0.442067 -0.910392 0.469701 -0.942011 0.454536 -0.925596 0.451635 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 4.3082 9.4223 9.4238 9.4129 8.7634 0.5245 0.5584 0.5446 0.5505 8.9251 0.5491 8.9454 0.5589 0.5530 0.5579 8.9104 0.5303 8.9420 0.5455 8.9256 0.5484 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 0.6918 -0.4223 -0.4238 -0.4129 -0.7634 0.4755 0.4416 0.4554 0.4495 -0.9251 0.4509 -0.9454 0.4411 0.4470 0.4421 -0.9104 0.4697 -0.9420 0.4545 -0.9256 0.4516 3.6767 0.9782 0.9735 0.9828 1.8896 0.7544 0.8347 0.7804 0.8270 1.6105 0.8037 1.5889 0.8310 0.8284 0.8313 1.6302 0.7990 1.5992 0.8119 1.6135 0.8005 3.6767 0.9782 0.9735 0.9828 1.8896 0.7544 0.8347 0.7804 0.8270 1.6105 0.8037 1.5889 0.8310 0.8284 0.8313 1.6302 0.7990 1.5992 0.8119 1.6135 0.8005 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8927 0.8728 0.9488 0.8868 0.7448 0.1090 0.1040 0.1535 0.6822 0.7733 0.1607 0.6671 0.7448 0.6791 0.1416 0.6981 0.6901 0.1334 0.1509 0.6845 0.7036 0.7487 0 1 0 2 0 3 0 4 4 5 4 16 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008566596 -781.211779220306 17.00235 -18.25712 -1.25477 2.58825 -1.77441 0.81383 2.55784 -2.18777 0.37007 1.54069 3.91613 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:-1.709,-.0986,-.0094;-1.6708,-1.5123,.0585;-1.1704,.2898,-1.2583;-3.0502,.2999,.0564;-.9196,.5166,1.0423;-1.4175,.6222,1.8583;2.1814,.0594,1.2868;.3302,2.6912,-.8162;1.4552,-1.894,.7756;1.7173,-.6109,-1.887;.8563,-.1786,-1.8645;2.8668,1.1413,-.0168;2.1365,1.7858,.05;1.6055,-1.3575,-1.2635;2.5661,.5439,-.7308;.5465,2.7631,.1206;.011,2.0549,.5279;1.6418,-.5122,1.8698;.7406,-.1825,1.7128;1.2525,-2.5471,.0702;.2905,-2.5133,.0112; 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 666.1306092778 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 2.171e-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:-1.709,-.0986,-.0094;-1.6708,-1.5123,.0585;-1.1704,.2898,-1.2583;-3.0502,.2999,.0564;-.9196,.5166,1.0423;-1.4175,.6222,1.8583;2.1814,.0594,1.2868;.3302,2.6912,-.8162;1.4552,-1.894,.7756;1.7173,-.6109,-1.887;.8563,-.1786,-1.8645;2.8668,1.1413,-.0168;2.1365,1.7858,.05;1.6055,-1.3575,-1.2635;2.5661,.5439,-.7308;.5465,2.7631,.1206;.011,2.0549,.5279;1.6418,-.5122,1.8698;.7406,-.1825,1.7128;1.2525,-2.5471,.0702;.2905,-2.5133,.0112; 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 1501 GEPOL Volume 1036.0094 GEPOL Surface-area 747.3254 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.28026730 666.13060928 -1447.41087658 -2424.95785459 977.54697801 -0.11014932 -1557.79086036 776.51059306 2.00614245 46.000005205940 46.000005205940 92.000010411880 -49.187013079321 -4.181937627653 -53.368950706974 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 -681.3057 -681.2250 -681.1705 -530.0775 -529.9441 -529.9339 -529.9186 -529.7866 -529.6863 -191.6282 -35.1785 -33.9042 -33.8340 -30.2529 -30.0668 -29.8462 -29.6816 -29.6065 -29.2878 -16.9651 -15.8503 -15.7308 -15.5874 -15.5177 -15.4963 -15.3996 -14.8100 -14.6668 -13.1613 -12.6843 -12.5053 -12.4512 -12.3857 -12.2289 -12.1902 -12.1112 -11.6168 -11.5450 -11.1413 -10.6829 -9.9381 -9.8728 -9.8405 -9.7708 -9.6869 -9.5904 3.0362 4.5348 4.6919 5.6358 6.0189 7.1529 7.2904 7.8122 7.9412 8.3147 8.8879 9.1471 9.3136 9.4403 10.8434 12.7972 13.2917 14.1233 15.2632 22.4518 23.2649 23.5046 24.1138 24.3900 24.8828 25.4433 25.8393 26.1387 26.5017 26.7414 27.3390 27.7247 27.9276 28.6148 28.9071 29.0488 29.4606 30.1177 30.4343 30.9919 31.2398 31.3906 31.6314 31.8018 32.5574 32.8737 33.0655 33.2256 33.3194 33.8770 34.2928 34.9225 35.1037 35.4426 35.5980 36.7794 37.2300 37.4988 37.7849 39.2009 39.2232 40.4145 40.8905 42.1586 43.1455 45.0918 46.2947 46.7093 47.1080 48.1150 48.2053 48.3071 48.4292 48.6908 48.8594 48.8918 48.9691 49.1567 49.1805 49.3009 49.4087 49.5320 49.6174 49.7869 50.0674 50.5870 50.6303 51.3950 52.0342 52.4356 53.0359 54.5959 54.7881 54.9170 55.9888 57.1431 63.0901 65.5831 66.4004 67.4501 67.7355 68.5717 68.7924 69.3059 70.4023 71.7418 73.3185 73.8642 74.1144 74.4102 74.7911 75.0557 84.5856 87.3614 88.9421 89.3321 270.8940 688.1358 691.4483 693.1427 694.3856 695.1788 696.3956 890.2540 890.8927 898.5669 -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 0.686165 -0.422272 -0.423382 -0.413856 -0.761004 0.474653 0.442041 0.456044 0.449875 -0.923646 0.450759 -0.945396 0.441407 0.447370 0.441842 -0.909766 0.469244 -0.940106 0.453510 -0.924901 0.451419 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 4.3138 9.4223 9.4234 9.4139 8.7610 0.5253 0.5580 0.5440 0.5501 8.9236 0.5492 8.9454 0.5586 0.5526 0.5582 8.9098 0.5308 8.9401 0.5465 8.9249 0.5486 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 0.6862 -0.4223 -0.4234 -0.4139 -0.7610 0.4747 0.4420 0.4560 0.4499 -0.9236 0.4508 -0.9454 0.4414 0.4474 0.4418 -0.9098 0.4692 -0.9401 0.4535 -0.9249 0.4514 3.6844 0.9771 0.9725 0.9813 1.8910 0.7547 0.8343 0.7791 0.8267 1.6114 0.8027 1.5883 0.8307 0.8280 0.8315 1.6305 0.7993 1.6008 0.8125 1.6137 0.8000 3.6844 0.9771 0.9725 0.9813 1.8910 0.7547 0.8343 0.7791 0.8267 1.6114 0.8027 1.5883 0.8307 0.8280 0.8315 1.6305 0.7993 1.6008 0.8125 1.6137 0.8000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8945 0.8773 0.9472 0.8925 0.7454 0.1076 0.1015 0.1525 0.6829 0.7739 0.1597 0.6678 0.7473 0.6800 0.1403 0.6978 0.6913 0.1331 0.1495 0.6860 0.7066 0.7505 0 1 0 2 0 3 0 4 4 5 4 16 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008500304 -781.211907273020 17.17761 -18.38746 -1.20985 2.66519 -1.82215 0.84304 2.57861 -2.21592 0.36269 1.51855 3.85984 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:-1.716,-.0994,-.0129;-1.6733,-1.5116,.0531;-1.1852,.2916,-1.2614;-3.0582,.2948,.0601;-.9237,.5164,1.034;-1.4177,.6202,1.8521;2.1875,.0575,1.2857;.3353,2.7053,-.8087;1.4574,-1.8958,.7809;1.7144,-.6148,-1.8858;.8521,-.1851,-1.8695;2.8667,1.1418,-.0172;2.1421,1.7914,.0497;1.6056,-1.3589,-1.2589;2.5666,.5453,-.7314;.5517,2.7647,.1276;.016,2.0549,.5269;1.6452,-.5092,1.8718;.7438,-.1837,1.7098;1.2554,-2.5501,.0762;.295,-2.5144,.0118; 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 665.7137251539 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 2.162e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.027 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:-1.716,-.0994,-.0129;-1.6733,-1.5116,.0531;-1.1852,.2916,-1.2614;-3.0582,.2948,.0601;-.9237,.5164,1.034;-1.4177,.6202,1.8521;2.1875,.0575,1.2857;.3353,2.7053,-.8087;1.4574,-1.8958,.7809;1.7144,-.6148,-1.8858;.8521,-.1851,-1.8695;2.8667,1.1418,-.0172;2.1421,1.7914,.0497;1.6056,-1.3589,-1.2589;2.5666,.5453,-.7314;.5517,2.7647,.1276;.016,2.0549,.5269;1.6452,-.5092,1.8718;.7438,-.1837,1.7098;1.2554,-2.5501,.0762;.295,-2.5144,.0118; 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 1504 GEPOL Volume 1036.5183 GEPOL Surface-area 748.8064 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.28006613 665.71372515 -1446.99379128 -2424.13685836 977.14306708 -0.11014961 -1557.81437311 776.53430698 2.00611146 46.000000308500 46.000000308500 92.000000617000 -49.189841722304 -4.182037123341 -53.371878845645 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 -681.2968 -681.2168 -681.1595 -530.0777 -529.9431 -529.9266 -529.9260 -529.7945 -529.6887 -191.6057 -35.1834 -33.9041 -33.8311 -30.2582 -30.0822 -29.8456 -29.6907 -29.6096 -29.2948 -16.9648 -15.8635 -15.7451 -15.6024 -15.5304 -15.5078 -15.4166 -14.8131 -14.6702 -13.1536 -12.6766 -12.5029 -12.4473 -12.3809 -12.2243 -12.1899 -12.1031 -11.6163 -11.5420 -11.1341 -10.6807 -9.9444 -9.8755 -9.8446 -9.7670 -9.6879 -9.5944 3.0350 4.5326 4.6939 5.6309 6.0079 7.1418 7.2940 7.8072 7.9507 8.3210 8.8902 9.1340 9.3117 9.4343 10.8628 12.8385 13.3262 14.1342 15.3130 22.4687 23.2883 23.5108 24.1256 24.3933 24.8907 25.4514 25.8463 26.1357 26.5121 26.7515 27.3019 27.7222 27.9190 28.6145 28.8881 29.0307 29.4460 30.1168 30.4512 30.9707 31.2304 31.3615 31.6223 31.7901 32.5565 32.8728 33.0560 33.2112 33.3229 33.8682 34.2797 34.9223 35.0814 35.4288 35.5878 36.7845 37.2020 37.5152 37.7952 39.1822 39.2410 40.3822 40.8737 42.1418 43.1180 45.1237 46.3302 46.7476 47.1276 48.1217 48.2115 48.3120 48.4324 48.6935 48.8444 48.8897 48.9651 49.1459 49.1693 49.3247 49.4229 49.5454 49.6146 49.7891 50.0797 50.6221 50.6715 51.4096 52.0331 52.4287 53.0299 54.6078 54.7729 54.9082 55.9830 57.1680 63.1700 65.6190 66.4690 67.4557 67.7514 68.5911 68.8009 69.2684 70.3917 71.7893 73.3666 73.8674 74.1326 74.4052 74.8187 75.0569 84.6446 87.4101 88.9849 89.3948 270.9788 688.1279 691.4375 693.1322 694.3412 695.1669 696.3595 890.3126 890.9177 898.6118 -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 0.682536 -0.421680 -0.421981 -0.414272 -0.760175 0.474402 0.442444 0.456265 0.449885 -0.923276 0.450765 -0.945388 0.441909 0.447362 0.442003 -0.909784 0.469093 -0.939887 0.453102 -0.924720 0.451399 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 4.3175 9.4217 9.4220 9.4143 8.7602 0.5256 0.5576 0.5437 0.5501 8.9233 0.5492 8.9454 0.5581 0.5526 0.5580 8.9098 0.5309 8.9399 0.5469 8.9247 0.5486 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 0.6825 -0.4217 -0.4220 -0.4143 -0.7602 0.4744 0.4424 0.4563 0.4499 -0.9233 0.4508 -0.9454 0.4419 0.4474 0.4420 -0.9098 0.4691 -0.9399 0.4531 -0.9247 0.4514 3.6893 0.9775 0.9738 0.9805 1.8915 0.7549 0.8339 0.7787 0.8267 1.6113 0.8024 1.5883 0.8303 0.8280 0.8313 1.6303 0.7996 1.6008 0.8128 1.6136 0.7998 3.6893 0.9775 0.9738 0.9805 1.8915 0.7549 0.8339 0.7787 0.8267 1.6113 0.8024 1.5883 0.8303 0.8280 0.8313 1.6303 0.7996 1.6008 0.8128 1.6136 0.7998 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8957 0.8805 0.9465 0.8946 0.7456 0.1072 0.1005 0.1524 0.6825 0.7739 0.1595 0.6681 0.7481 0.6801 0.1395 0.6976 0.6917 0.1329 0.1492 0.6865 0.7076 0.7509 0 1 0 2 0 3 0 4 4 5 4 16 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008482090 -781.211930204021 17.25047 -18.42991 -1.17944 2.67658 -1.82411 0.85247 2.58717 -2.24277 0.34440 1.49546 3.80115 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:-1.7226,-.101,-.0168;-1.6777,-1.5129,.0482;-1.1988,.2915,-1.2662;-3.0658,.2902,.0632;-.9268,.5155,1.0264;-1.4177,.6194,1.8471;2.1918,.0626,1.2864;.346,2.7226,-.8027;1.4618,-1.8977,.7831;1.7113,-.6182,-1.8851;.8488,-.189,-1.8714;2.8702,1.1431,-.0199;2.1452,1.792,.0544;1.6034,-1.3613,-1.2572;2.566,.546,-.7314;.5571,2.766,.1362;.0151,2.0538,.5226;1.6499,-.5077,1.8694;.7476,-.1825,1.7113;1.2582,-2.552,.079;.2973,-2.5192,.0174; 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 665.1493589684 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 2.160e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7226,-.101,-.0168;-1.6777,-1.5129,.0482;-1.1988,.2915,-1.2662;-3.0658,.2902,.0632;-.9268,.5155,1.0264;-1.4177,.6194,1.8471;2.1918,.0626,1.2864;.346,2.7226,-.8027;1.4618,-1.8977,.7831;1.7113,-.6182,-1.8851;.8488,-.189,-1.8714;2.8702,1.1431,-.0199;2.1452,1.792,.0544;1.6034,-1.3613,-1.2572;2.566,.546,-.7314;.5571,2.766,.1362;.0151,2.0538,.5226;1.6499,-.5077,1.8694;.7476,-.1825,1.7113;1.2582,-2.552,.079;.2973,-2.5192,.0174; 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 1506 GEPOL Volume 1037.1669 GEPOL Surface-area 750.2551 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27984963 665.14935897 -1446.42920860 -2423.02520911 976.59600052 -0.11029392 -1557.81193227 776.53208264 2.00611406 45.999996011756 45.999996011756 91.999992023512 -49.189722899128 -4.181911120669 -53.371634019796 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 -681.2919 -681.2084 -681.1495 -530.0790 -529.9407 -529.9264 -529.9220 -529.7999 -529.6894 -191.5902 -35.1797 -33.9015 -33.8218 -30.2556 -30.0780 -29.8422 -29.6899 -29.6039 -29.2951 -16.9584 -15.8618 -15.7478 -15.6069 -15.5334 -15.5092 -15.4226 -14.8091 -14.6681 -13.1428 -12.6695 -12.4953 -12.4449 -12.3765 -12.2197 -12.1832 -12.0970 -11.6133 -11.5383 -11.1275 -10.6765 -9.9422 -9.8785 -9.8436 -9.7657 -9.6883 -9.5944 3.0302 4.5242 4.6907 5.6232 5.9862 7.1327 7.2884 7.8044 7.9491 8.3143 8.8883 9.1168 9.3118 9.4316 10.8679 12.8619 13.3429 14.1291 15.3352 22.4784 23.3111 23.5202 24.1361 24.3859 24.8983 25.4489 25.8467 26.1354 26.5208 26.7442 27.2837 27.7140 27.9136 28.6116 28.8830 29.0145 29.4411 30.1220 30.4621 30.9498 31.2185 31.3355 31.6180 31.7853 32.5522 32.8708 33.0493 33.2058 33.3229 33.8644 34.2478 34.9213 35.0537 35.4111 35.5733 36.7791 37.1590 37.5189 37.7980 39.1643 39.2392 40.3727 40.8599 42.0975 43.0900 45.1322 46.3406 46.7692 47.1450 48.1262 48.2141 48.3164 48.4367 48.6931 48.8433 48.8903 48.9658 49.1393 49.1632 49.3302 49.4266 49.5566 49.6246 49.7893 50.0871 50.6314 50.6962 51.4167 52.0343 52.3992 53.0330 54.5968 54.7599 54.9054 55.9792 57.1685 63.2025 65.6183 66.4976 67.4526 67.7474 68.5741 68.7909 69.2548 70.3644 71.8052 73.3599 73.8527 74.1406 74.4094 74.8101 75.0338 84.6681 87.4174 88.9988 89.4220 271.0141 688.1188 691.4257 693.1195 694.3109 695.1572 696.3412 890.3393 890.9194 898.6209 -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 0.681321 -0.421725 -0.421190 -0.415195 -0.759914 0.474202 0.442603 0.456452 0.450115 -0.923133 0.450728 -0.945346 0.442172 0.447417 0.441850 -0.909819 0.469091 -0.939199 0.452675 -0.924450 0.451344 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3187 9.4217 9.4212 9.4152 8.7599 0.5258 0.5574 0.5435 0.5499 8.9231 0.5493 8.9453 0.5578 0.5526 0.5581 8.9098 0.5309 8.9392 0.5473 8.9244 0.5487 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6813 -0.4217 -0.4212 -0.4152 -0.7599 0.4742 0.4426 0.4565 0.4501 -0.9231 0.4507 -0.9453 0.4422 0.4474 0.4419 -0.9098 0.4691 -0.9392 0.4527 -0.9244 0.4513 3.6912 0.9772 0.9744 0.9792 1.8915 0.7551 0.8338 0.7783 0.8264 1.6111 0.8021 1.5884 0.8302 0.8280 0.8314 1.6302 0.7997 1.6013 0.8129 1.6139 0.7997 3.6912 0.9772 0.9744 0.9792 1.8915 0.7551 0.8338 0.7783 0.8264 1.6111 0.8021 1.5884 0.8302 0.8280 0.8314 1.6302 0.7997 1.6013 0.8129 1.6139 0.7997 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8962 0.8828 0.9451 0.8958 0.7457 0.1074 0.1526 0.6823 0.7741 0.1591 0.6682 0.7488 0.6800 0.1389 0.6970 0.6923 0.1332 0.1492 0.6863 0.7090 0.7514 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008463369 -781.211931790349 17.31441 -18.47782 -1.16341 2.69840 -1.83386 0.86454 2.61267 -2.26214 0.35054 1.49125 3.79046 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:-1.7226,-.101,-.0168;-1.6777,-1.5129,.0482;-1.1988,.2915,-1.2662;-3.0658,.2902,.0632;-.9268,.5155,1.0264;-1.4177,.6194,1.8471;2.1918,.0626,1.2864;.346,2.7226,-.8027;1.4618,-1.8977,.7831;1.7113,-.6182,-1.8851;.8488,-.189,-1.8714;2.8702,1.1431,-.0199;2.1452,1.792,.0544;1.6034,-1.3613,-1.2572;2.566,.546,-.7314;.5571,2.766,.1362;.0151,2.0538,.5226;1.6499,-.5077,1.8694;.7476,-.1825,1.7113;1.2582,-2.552,.079;.2973,-2.5192,.0174; 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 665.1493589684 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 2.160e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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:-1.7226,-.101,-.0168;-1.6777,-1.5129,.0482;-1.1988,.2915,-1.2662;-3.0658,.2902,.0632;-.9268,.5155,1.0264;-1.4177,.6194,1.8471;2.1918,.0626,1.2864;.346,2.7226,-.8027;1.4618,-1.8977,.7831;1.7113,-.6182,-1.8851;.8488,-.189,-1.8714;2.8702,1.1431,-.0199;2.1452,1.792,.0544;1.6034,-1.3613,-1.2572;2.566,.546,-.7314;.5571,2.766,.1362;.0151,2.0538,.5226;1.6499,-.5077,1.8694;.7476,-.1825,1.7113;1.2582,-2.552,.079;.2973,-2.5192,.0174; 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 1506 GEPOL Volume 1037.1669 GEPOL Surface-area 750.2551 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27981389 665.14935897 -1446.42917285 -2423.02315280 976.59397995 -0.11029321 -1557.80961283 776.52979894 2.00611698 45.999996011522 45.999996011522 91.999992023043 -49.189657737269 -4.181909040079 -53.371566777347 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 -681.2919 -681.2075 -681.1483 -530.0696 -529.9411 -529.9246 -529.9160 -529.8012 -529.6864 -191.5907 -35.1795 -33.9014 -33.8215 -30.2547 -30.0758 -29.8421 -29.6890 -29.6021 -29.2944 -16.9577 -15.8601 -15.7469 -15.6066 -15.5333 -15.5085 -15.4219 -14.8088 -14.6678 -13.1418 -12.6692 -12.4950 -12.4445 -12.3752 -12.2187 -12.1831 -12.0964 -11.6129 -11.5380 -11.1272 -10.6749 -9.9394 -9.8782 -9.8436 -9.7645 -9.6875 -9.5938 3.0306 4.5247 4.6912 5.6234 5.9866 7.1331 7.2886 7.8051 7.9497 8.3147 8.8887 9.1169 9.3124 9.4319 10.8684 12.8623 13.3430 14.1292 15.3354 22.4786 23.3118 23.5205 24.1363 24.3864 24.8987 25.4491 25.8475 26.1358 26.5213 26.7454 27.2841 27.7143 27.9141 28.6122 28.8836 29.0152 29.4414 30.1228 30.4633 30.9502 31.2192 31.3359 31.6185 31.7858 32.5525 32.8714 33.0495 33.2061 33.3233 33.8648 34.2486 34.9215 35.0540 35.4115 35.5735 36.7793 37.1598 37.5190 37.7983 39.1650 39.2401 40.3729 40.8607 42.0978 43.0902 45.1327 46.3409 46.7695 47.1465 48.1263 48.2144 48.3164 48.4380 48.6941 48.8453 48.8904 48.9665 49.1397 49.1637 49.3309 49.4271 49.5570 49.6252 49.7895 50.0874 50.6323 50.6972 51.4175 52.0348 52.4001 53.0334 54.5970 54.7606 54.9059 55.9806 57.1691 63.2033 65.6188 66.4978 67.4536 67.7486 68.5743 68.7913 69.2551 70.3649 71.8056 73.3615 73.8529 74.1411 74.4099 74.8107 75.0342 84.6689 87.4175 88.9988 89.4220 271.0137 688.1209 691.4309 693.1211 694.3130 695.1613 696.3421 890.3396 890.9202 898.6214 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.681257 -0.421720 -0.421190 -0.415190 -0.759819 0.474163 0.442607 0.456413 0.450113 -0.923141 0.450727 -0.945316 0.442152 0.447419 0.441837 -0.909710 0.469034 -0.939215 0.452671 -0.924426 0.451332 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3187 9.4217 9.4212 9.4152 8.7598 0.5258 0.5574 0.5436 0.5499 8.9231 0.5493 8.9453 0.5578 0.5526 0.5582 8.9097 0.5310 8.9392 0.5473 8.9244 0.5487 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6813 -0.4217 -0.4212 -0.4152 -0.7598 0.4742 0.4426 0.4564 0.4501 -0.9231 0.4507 -0.9453 0.4422 0.4474 0.4418 -0.9097 0.4690 -0.9392 0.4527 -0.9244 0.4513 3.6913 0.9772 0.9744 0.9792 1.8916 0.7551 0.8338 0.7784 0.8264 1.6111 0.8021 1.5884 0.8302 0.8280 0.8314 1.6304 0.7997 1.6013 0.8129 1.6140 0.7997 3.6913 0.9772 0.9744 0.9792 1.8916 0.7551 0.8338 0.7784 0.8264 1.6111 0.8021 1.5884 0.8302 0.8280 0.8314 1.6304 0.7997 1.6013 0.8129 1.6140 0.7997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8962 0.8828 0.9451 0.8959 0.7458 0.1074 0.1526 0.6822 0.7741 0.1591 0.6682 0.7488 0.6800 0.1389 0.6970 0.6924 0.1332 0.1492 0.6863 0.7090 0.7514 0 1 0 2 0 3 0 4 4 5 4 16 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008463369 -781.211896047638 17.31441 -18.47766 -1.16325 2.69840 -1.83381 0.86459 2.61267 -2.26212 0.35055 1.49116 3.79022