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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8289,-1.7719,-1.1223;2.1997,-1.7187,-1.3498;.3043,-2.9819,-1.5475;.5635,-1.5756,.2341;.1892,-.6864,-1.9457;-.8511,-.7062,-2.0247;.4735,.2721,-1.7144;-.8663,2.3401,1.1929;3.312,.3255,-.3475;-1.4142,-1.257,1.6172;.8807,1.6732,-1.3193;1.7189,1.5371,-.7854;-2.2984,-.6602,-2.1649;-2.627,-.1142,-1.4052;1.1362,2.1823,-2.0974;-2.6359,-1.5493,-2.0065;3.0328,1.1512,.0616;2.7304,.89,.9672;-1.1698,2.6741,.326;-.4591,2.4113,-.2875;-2.0194,-.6556,2.0635;-2.4785,-.1933,1.3327;-3.0104,.802,-.0624;-2.3658,1.5542,.0379;-3.8895,1.1949,-.0457;-.3517,1.3704,2.6442;-.5815,1.7521,3.4977;-.9671,.6064,2.5177;2.2051,.4495,2.5097;1.2797,.7699,2.5849;2.7034,1.0049,3.1171; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1079.7963864350 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 2.043e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8289,-1.7719,-1.1223;2.1997,-1.7187,-1.3498;.3043,-2.9819,-1.5475;.5635,-1.5756,.2341;.1892,-.6864,-1.9457;-.8511,-.7062,-2.0247;.4735,.2721,-1.7144;-.8663,2.3401,1.1929;3.312,.3255,-.3475;-1.4142,-1.257,1.6172;.8807,1.6732,-1.3193;1.7189,1.5371,-.7854;-2.2984,-.6602,-2.1649;-2.627,-.1142,-1.4052;1.1362,2.1823,-2.0974;-2.6359,-1.5493,-2.0065;3.0328,1.1512,.0616;2.7304,.89,.9672;-1.1698,2.6741,.326;-.4591,2.4113,-.2875;-2.0194,-.6556,2.0635;-2.4785,-.1933,1.3327;-3.0104,.802,-.0624;-2.3658,1.5542,.0379;-3.8895,1.1949,-.0457;-.3517,1.3704,2.6442;-.5815,1.7521,3.4977;-.9671,.6064,2.5177;2.2051,.4495,2.5097;1.2797,.7699,2.5849;2.7034,1.0049,3.1171; 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 2188 GEPOL Volume 1380.8472 GEPOL Surface-area 1017.9127 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1010.60820106 1079.79638643 -2090.40458750 -3552.80805941 1462.40347191 -0.08458483 -2014.93841583 1004.33021476 2.00625092 61.000024573205 61.000024573205 122.000049146410 -64.266432603702 -5.533918950776 -69.800351554479 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6249 -681.6065 -681.5852 -531.1560 -530.7145 -530.6056 -530.4774 -530.4297 -530.2208 -530.1962 -530.1157 -529.9587 -192.2314 -35.6593 -34.3537 -34.3199 -31.4826 -30.7329 -30.7006 -30.4464 -30.3068 -30.0817 -30.0506 -29.7527 -29.6444 -17.6924 -17.3587 -16.4495 -16.4210 -16.2872 -16.1941 -16.0636 -15.9740 -15.9321 -15.8604 -15.7814 -15.2824 -15.0059 -13.6504 -13.5503 -13.2028 -12.9681 -12.8318 -12.7006 -12.5703 -12.3308 -12.1896 -12.1474 -11.9775 -11.8026 -11.5415 -11.4601 -11.2367 -10.5932 -10.4221 -10.3190 -10.2706 -10.1206 -10.0892 -9.9984 -9.9181 2.7904 3.7166 4.0195 4.6108 4.8722 4.9611 5.3629 6.4382 6.7123 7.0419 7.4207 7.8589 8.0059 8.3153 8.6573 8.8522 9.1944 9.6587 9.6909 9.9392 10.2776 10.5917 11.3671 12.9578 13.8124 14.9121 21.5113 22.3840 22.6696 22.9254 23.2235 23.6462 23.8059 24.1718 24.3441 24.6814 24.8017 25.1017 25.4769 25.6072 25.8059 26.2439 26.7096 27.0794 27.3814 27.6334 28.0708 28.1465 28.4710 28.8426 29.4143 29.7614 29.8552 30.4236 30.6757 30.9759 31.1235 31.5415 31.6866 31.8627 32.0183 32.2652 32.4231 32.5451 32.6817 32.9272 33.1964 33.2785 33.5220 33.6681 33.8357 34.1484 34.2036 34.9261 35.1739 35.2418 35.7491 36.2116 36.5215 36.9738 37.0858 37.6999 38.7917 39.1217 39.8499 40.4702 41.2768 42.1357 45.1998 45.9219 46.3287 47.0639 47.4476 47.7307 47.8760 47.9702 48.0111 48.0333 48.1248 48.1814 48.2717 48.2969 48.3250 48.3699 48.4229 48.4937 48.5764 48.6233 48.6967 48.7515 48.8276 48.9983 49.0279 49.2858 49.3807 49.6107 50.0887 50.8033 51.5423 52.3351 52.3746 52.8880 53.0900 53.2658 53.7927 53.9863 54.0211 54.6771 55.1720 56.9919 60.1838 66.7658 67.1141 67.7841 68.2335 68.6981 68.9141 69.2731 69.6050 69.7308 69.9298 70.0727 70.2655 74.0198 74.2641 74.4815 74.8023 75.1036 75.5712 75.7585 76.4380 76.9606 80.3313 82.2956 88.0149 88.8953 88.9840 270.2405 687.1925 689.0780 691.0488 693.4849 694.7348 695.2981 696.4647 696.5773 698.5641 890.4794 891.2418 899.2439 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702756 -0.397414 -0.393594 -0.400929 -0.819248 0.529478 0.529049 0.456240 0.461416 0.457486 -0.897936 0.488596 -0.904568 0.484133 0.481606 0.476861 -0.916721 0.468234 -0.938563 0.461536 -0.909396 0.464550 -0.898923 0.475235 0.474842 -0.894373 0.471926 0.472141 -0.913291 0.467796 0.461075 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2972 9.3974 9.3936 9.4009 8.8192 0.4705 0.4710 0.5438 0.5386 0.5425 8.8979 0.5114 8.9046 0.5159 0.5184 0.5231 8.9167 0.5318 8.9386 0.5385 8.9094 0.5355 8.8989 0.5248 0.5252 8.8944 0.5281 0.5279 8.9133 0.5322 0.5389 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7028 -0.3974 -0.3936 -0.4009 -0.8192 0.5295 0.5290 0.4562 0.4614 0.4575 -0.8979 0.4886 -0.9046 0.4841 0.4816 0.4769 -0.9167 0.4682 -0.9386 0.4615 -0.9094 0.4645 -0.8989 0.4752 0.4748 -0.8944 0.4719 0.4721 -0.9133 0.4678 0.4611 3.6685 1.0003 1.0043 1.0034 1.8150 0.7395 0.7403 0.8140 0.7797 0.7859 1.7140 0.7855 1.6708 0.7897 0.7533 0.7584 1.6382 0.8079 1.6135 0.8053 1.6405 0.8065 1.6986 0.8003 0.7599 1.6994 0.7621 0.8017 1.6344 0.8049 0.7716 3.6685 1.0003 1.0043 1.0034 1.8150 0.7395 0.7403 0.8140 0.7797 0.7859 1.7140 0.7855 1.6708 0.7897 0.7533 0.7584 1.6382 0.8079 1.6135 0.8053 1.6405 0.8065 1.6986 0.8003 0.7599 1.6994 0.7621 0.8017 1.6344 0.8049 0.7716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9477 0.9699 0.9390 0.7518 0.4900 0.5189 0.2434 0.2153 0.6854 0.1287 0.7589 0.7596 0.5872 0.7505 0.1117 0.1944 0.6268 0.7566 0.1598 0.6379 0.1702 0.6943 0.1893 0.6744 0.1722 0.1316 0.6074 0.7574 0.7606 0.6264 0.1429 0.6606 0.7724 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.012958038 -1010.515008864732 -10.14666 8.07378 -2.07288 21.06640 -18.04305 3.02335 10.45066 -9.35318 1.09749 3.82648 9.72615 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.829,-1.7718,-1.1235;2.1997,-1.7184,-1.3516;.3041,-2.9816,-1.549;.5641,-1.576,.2327;.1889,-.6862,-1.9463;-.8515,-.7059,-2.0249;.4732,.2723,-1.715;-.8666,2.3428,1.1929;3.313,.3252,-.3475;-1.409,-1.2526,1.6167;.8804,1.6733,-1.3197;1.7173,1.5363,-.7839;-2.2988,-.6604,-2.1655;-2.627,-.1133,-1.4064;1.1383,2.1824,-2.0969;-2.6349,-1.5496,-2.0048;3.0314,1.1497,.0628;2.728,.8864,.9674;-1.1708,2.6741,.3251;-.4596,2.411,-.2877;-2.0186,-.6563,2.0641;-2.4801,-.1952,1.3341;-3.0099,.8004,-.0617;-2.3659,1.5534,.036;-3.8893,1.1925,-.044;-.3524,1.3722,2.6439;-.5821,1.7543,3.4972;-.9671,.6073,2.5181;2.2027,.4488,2.5105;1.2801,.777,2.5858;2.7057,.9988,3.1191; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1079.8101996834 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 2.042e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.829,-1.7718,-1.1235;2.1997,-1.7184,-1.3516;.3041,-2.9816,-1.549;.5641,-1.576,.2327;.1889,-.6862,-1.9463;-.8515,-.7059,-2.0249;.4732,.2723,-1.715;-.8666,2.3428,1.1929;3.313,.3252,-.3475;-1.409,-1.2526,1.6167;.8804,1.6733,-1.3197;1.7173,1.5363,-.7839;-2.2988,-.6604,-2.1655;-2.627,-.1133,-1.4064;1.1383,2.1824,-2.0969;-2.6349,-1.5496,-2.0048;3.0314,1.1497,.0628;2.728,.8864,.9674;-1.1708,2.6741,.3251;-.4596,2.411,-.2877;-2.0186,-.6563,2.0641;-2.4801,-.1952,1.3341;-3.0099,.8004,-.0617;-2.3659,1.5534,.036;-3.8893,1.1925,-.044;-.3524,1.3722,2.6439;-.5821,1.7543,3.4972;-.9671,.6073,2.5181;2.2027,.4488,2.5105;1.2801,.777,2.5858;2.7057,.9988,3.1191; 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 2188 GEPOL Volume 1380.9836 GEPOL Surface-area 1018.0015 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60817718 1079.81019968 -2090.41837687 -3552.83682903 1462.41845216 -0.08458891 -2014.93811704 1004.32993985 2.00625117 61.000024139897 61.000024139897 122.000048279795 -64.266456374090 -5.533929908903 -69.800386282992 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-16.0646 -15.9742 -15.9325 -15.8612 -15.7811 -15.2839 -15.0065 -13.6503 -13.5496 -13.2009 -12.9692 -12.8325 -12.7008 -12.5695 -12.3297 -12.1909 -12.1474 -11.9773 -11.8016 -11.5419 -11.4604 -11.2373 -10.5938 -10.4212 -10.3196 -10.2721 -10.1189 -10.0875 -9.9956 -9.9166 2.7906 3.7172 4.0199 4.6108 4.8726 4.9623 5.3610 6.4375 6.7125 7.0415 7.4182 7.8599 8.0077 8.3155 8.6580 8.8528 9.1930 9.6570 9.6903 9.9392 10.2784 10.5925 11.3685 12.9605 13.8122 14.9141 21.5101 22.3835 22.6679 22.9251 23.2243 23.6436 23.8070 24.1723 24.3464 24.6829 24.8004 25.1015 25.4807 25.6061 25.8141 26.2428 26.7090 27.0771 27.3814 27.6289 28.0695 28.1483 28.4770 28.8401 29.4137 29.7595 29.8560 30.4184 30.6736 30.9811 31.1216 31.5430 31.6896 31.8608 32.0197 32.2646 32.4237 32.5431 32.6824 32.9226 33.1981 33.2845 33.5213 33.6663 33.8316 34.1439 34.2022 34.9273 35.1701 35.2348 35.7536 36.2091 36.5214 36.9747 37.0805 37.7006 38.7920 39.1223 39.8413 40.4934 41.2838 42.1352 45.2033 45.9244 46.3274 47.0681 47.4478 47.7321 47.8758 47.9725 48.0111 48.0340 48.1281 48.1820 48.2718 48.2977 48.3245 48.3694 48.4247 48.4946 48.5759 48.6254 48.6976 48.7544 48.8282 48.9995 49.0252 49.2904 49.3829 49.6119 50.0816 50.8055 51.5427 52.3364 52.3741 52.8947 53.0911 53.2643 53.7935 53.9841 54.0136 54.6745 55.1733 56.9976 60.1862 66.7688 67.1205 67.7671 68.2345 68.6940 68.9281 69.2689 69.6036 69.7318 69.9319 70.0671 70.2625 74.0080 74.2408 74.4898 74.7943 75.1149 75.5745 75.7577 76.4314 76.9569 80.3289 82.2983 88.0215 88.9004 88.9829 270.2464 687.1954 689.0809 691.0448 693.4794 694.7348 695.3011 696.4648 696.5763 698.5649 890.4818 891.2427 899.2471 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702611 -0.397386 -0.393623 -0.400755 -0.819230 0.529454 0.529056 0.456232 0.461399 0.457453 -0.897934 0.488580 -0.904534 0.484103 0.481627 0.476856 -0.916729 0.468254 -0.938542 0.461549 -0.909386 0.464497 -0.898877 0.475235 0.474828 -0.894295 0.471937 0.472090 -0.913379 0.467886 0.461023 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2974 9.3974 9.3936 9.4008 8.8192 0.4705 0.4709 0.5438 0.5386 0.5425 8.8979 0.5114 8.9045 0.5159 0.5184 0.5231 8.9167 0.5317 8.9385 0.5385 8.9094 0.5355 8.8989 0.5248 0.5252 8.8943 0.5281 0.5279 8.9134 0.5321 0.5390 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7026 -0.3974 -0.3936 -0.4008 -0.8192 0.5295 0.5291 0.4562 0.4614 0.4575 -0.8979 0.4886 -0.9045 0.4841 0.4816 0.4769 -0.9167 0.4683 -0.9385 0.4615 -0.9094 0.4645 -0.8989 0.4752 0.4748 -0.8943 0.4719 0.4721 -0.9134 0.4679 0.4610 3.6687 1.0003 1.0043 1.0036 1.8150 0.7395 0.7402 0.8140 0.7797 0.7860 1.7140 0.7855 1.6709 0.7897 0.7533 0.7584 1.6382 0.8078 1.6136 0.8053 1.6406 0.8065 1.6988 0.8003 0.7599 1.6995 0.7621 0.8017 1.6342 0.8048 0.7716 3.6687 1.0003 1.0043 1.0036 1.8150 0.7395 0.7402 0.8140 0.7797 0.7860 1.7140 0.7855 1.6709 0.7897 0.7533 0.7584 1.6382 0.8078 1.6135 0.8053 1.6406 0.8065 1.6988 0.8003 0.7599 1.6995 0.7621 0.8017 1.6342 0.8048 0.7716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9477 0.9699 0.9390 0.7518 0.4900 0.5189 0.2435 0.2153 0.6855 0.1286 0.7590 0.7595 0.5872 0.7505 0.1117 0.1943 0.6268 0.7566 0.1598 0.6378 0.1702 0.6943 0.1892 0.6746 0.1722 0.1316 0.6075 0.7574 0.7606 0.6265 0.1430 0.6604 0.7724 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.012958595 -1010.514970515635 -10.13962 8.07838 -2.06124 21.07065 -18.04015 3.03049 10.46593 -9.36340 1.10253 3.82729 9.72820 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.829,-1.7718,-1.1243;2.1997,-1.7184,-1.3522;.3042,-2.9815,-1.55;.564,-1.5762,.232;.1889,-.686,-1.9469;-.8514,-.7058,-2.0257;.4731,.2724,-1.7152;-.867,2.3425,1.1925;3.3114,.323,-.3461;-1.4092,-1.2537,1.6179;.8804,1.6732,-1.3194;1.7179,1.5358,-.7847;-2.2988,-.6599,-2.1656;-2.627,-.1144,-1.4054;1.1376,2.1826,-2.0967;-2.6348,-1.5494,-2.0065;3.0313,1.1487,.0627;2.7289,.888,.9684;-1.1709,2.6746,.325;-.4601,2.4112,-.2881;-2.0175,-.6554,2.0646;-2.4785,-.1948,1.3339;-3.0098,.8002,-.0616;-2.3662,1.5534,.0373;-3.8893,1.1919,-.044;-.3513,1.373,2.644;-.5809,1.7556,3.4972;-.967,.609,2.5181;2.2039,.449,2.5113;1.2791,.7714,2.5853;2.7029,1.0025,3.1199; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1079.7860928128 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 2.042e-02 Time for diagonalization 0.015 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 0.027 sec 0 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.829,-1.7718,-1.1243;2.1997,-1.7184,-1.3522;.3042,-2.9815,-1.55;.564,-1.5762,.232;.1889,-.686,-1.9469;-.8514,-.7058,-2.0257;.4731,.2724,-1.7152;-.867,2.3425,1.1925;3.3114,.323,-.3461;-1.4092,-1.2537,1.6179;.8804,1.6732,-1.3194;1.7179,1.5358,-.7847;-2.2988,-.6599,-2.1656;-2.627,-.1144,-1.4054;1.1376,2.1826,-2.0967;-2.6348,-1.5494,-2.0065;3.0313,1.1487,.0627;2.7289,.888,.9684;-1.1709,2.6746,.325;-.4601,2.4112,-.2881;-2.0175,-.6554,2.0646;-2.4785,-.1948,1.3339;-3.0098,.8002,-.0616;-2.3662,1.5534,.0373;-3.8893,1.1919,-.044;-.3513,1.373,2.644;-.5809,1.7556,3.4972;-.967,.609,2.5181;2.2039,.449,2.5113;1.2791,.7714,2.5853;2.7029,1.0025,3.1199; 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 2187 GEPOL Volume 1380.8318 GEPOL Surface-area 1017.8202 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60822633 1079.78609281 -2090.39431914 -3552.78563944 1462.39132029 -0.08456013 -2014.93892259 1004.33069626 2.00625046 61.000023791934 61.000023791934 122.000047583868 -64.266427361940 -5.533928034196 -69.800355396136 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6235 -681.6078 -681.5850 -531.1563 -530.7131 -530.6037 -530.4790 -530.4299 -530.2223 -530.1965 -530.1193 -529.9583 -192.2302 -35.6603 -34.3539 -34.3212 -31.4827 -30.7330 -30.7004 -30.4462 -30.3067 -30.0817 -30.0502 -29.7522 -29.6444 -17.6931 -17.3583 -16.4486 -16.4201 -16.2850 -16.1945 -16.0643 -15.9755 -15.9336 -15.8615 -15.7808 -15.2833 -15.0064 -13.6502 -13.5501 -13.2028 -12.9686 -12.8325 -12.7010 -12.5703 -12.3307 -12.1900 -12.1479 -11.9776 -11.8025 -11.5414 -11.4602 -11.2365 -10.5930 -10.4217 -10.3196 -10.2705 -10.1205 -10.0893 -9.9986 -9.9177 2.7904 3.7176 4.0192 4.6106 4.8726 4.9608 5.3624 6.4375 6.7128 7.0417 7.4191 7.8600 8.0082 8.3147 8.6574 8.8527 9.1932 9.6574 9.6895 9.9384 10.2778 10.5936 11.3693 12.9601 13.8133 14.9148 21.5095 22.3840 22.6685 22.9266 23.2241 23.6442 23.8049 24.1721 24.3457 24.6834 24.8016 25.1008 25.4791 25.6064 25.8059 26.2432 26.7099 27.0776 27.3793 27.6314 28.0698 28.1458 28.4740 28.8415 29.4154 29.7599 29.8559 30.4203 30.6734 30.9776 31.1219 31.5440 31.6896 31.8631 32.0206 32.2644 32.4231 32.5439 32.6809 32.9264 33.1961 33.2800 33.5222 33.6664 33.8333 34.1460 34.2014 34.9256 35.1723 35.2401 35.7511 36.2108 36.5221 36.9773 37.0845 37.7007 38.7919 39.1216 39.8514 40.4849 41.2823 42.1365 45.2042 45.9258 46.3277 47.0663 47.4475 47.7325 47.8762 47.9710 48.0113 48.0336 48.1255 48.1811 48.2721 48.2976 48.3242 48.3705 48.4240 48.4939 48.5767 48.6244 48.6966 48.7528 48.8278 49.0002 49.0264 49.2886 49.3827 49.6109 50.0841 50.8045 51.5437 52.3371 52.3733 52.8927 53.0919 53.2660 53.7932 53.9846 54.0135 54.6758 55.1730 56.9972 60.1872 66.7692 67.1198 67.7726 68.2290 68.6974 68.9175 69.2689 69.6051 69.7310 69.9319 70.0711 70.2624 74.0129 74.2602 74.4841 74.7982 75.1026 75.5720 75.7571 76.4379 76.9613 80.3317 82.2991 88.0215 88.9013 88.9831 270.2471 687.1920 689.0793 691.0480 693.4795 694.7348 695.2960 696.4642 696.5746 698.5649 890.4847 891.2420 899.2486 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702565 -0.397377 -0.393637 -0.400700 -0.819222 0.529443 0.529045 0.456243 0.461433 0.457441 -0.897910 0.488604 -0.904549 0.484125 0.481609 0.476841 -0.916774 0.468240 -0.938532 0.461531 -0.909400 0.464560 -0.898856 0.475239 0.474838 -0.894348 0.471933 0.472099 -0.913380 0.467796 0.461099 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2974 9.3974 9.3936 9.4007 8.8192 0.4706 0.4710 0.5438 0.5386 0.5426 8.8979 0.5114 8.9045 0.5159 0.5184 0.5232 8.9168 0.5318 8.9385 0.5385 8.9094 0.5354 8.8989 0.5248 0.5252 8.8943 0.5281 0.5279 8.9134 0.5322 0.5389 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7026 -0.3974 -0.3936 -0.4007 -0.8192 0.5294 0.5290 0.4562 0.4614 0.4574 -0.8979 0.4886 -0.9045 0.4841 0.4816 0.4768 -0.9168 0.4682 -0.9385 0.4615 -0.9094 0.4646 -0.8989 0.4752 0.4748 -0.8943 0.4719 0.4721 -0.9134 0.4678 0.4611 3.6688 1.0003 1.0043 1.0037 1.8150 0.7395 0.7402 0.8140 0.7797 0.7860 1.7140 0.7855 1.6709 0.7897 0.7534 0.7584 1.6381 0.8078 1.6136 0.8053 1.6406 0.8065 1.6988 0.8003 0.7599 1.6994 0.7621 0.8017 1.6342 0.8048 0.7716 3.6688 1.0003 1.0043 1.0037 1.8150 0.7395 0.7402 0.8140 0.7797 0.7860 1.7140 0.7855 1.6709 0.7897 0.7534 0.7584 1.6381 0.8078 1.6136 0.8053 1.6406 0.8065 1.6988 0.8003 0.7599 1.6994 0.7621 0.8017 1.6342 0.8048 0.7716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9477 0.9698 0.9391 0.7518 0.4900 0.5189 0.2435 0.2153 0.6855 0.1286 0.7589 0.7595 0.5873 0.7505 0.1117 0.1943 0.6267 0.7567 0.1598 0.6378 0.1702 0.6943 0.1892 0.6745 0.1722 0.1316 0.6075 0.7574 0.7606 0.6264 0.1430 0.6605 0.7723 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.012958112 -1010.515019521127 -10.14517 8.07527 -2.06991 21.06758 -18.04163 3.02595 10.47267 -9.36928 1.10339 3.82863 9.73159 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.829,-1.7718,-1.1254;2.1997,-1.7183,-1.3535;.3043,-2.9815,-1.5512;.5642,-1.5764,.2309;.1889,-.6858,-1.9478;-.8514,-.7057,-2.0266;.473,.2726,-1.716;-.8682,2.343,1.1915;3.3109,.3228,-.3458;-1.4077,-1.2533,1.6181;.8804,1.6731,-1.3193;1.7178,1.5355,-.7846;-2.2989,-.6601,-2.1658;-2.627,-.1146,-1.4056;1.1377,2.1826,-2.0964;-2.6347,-1.5497,-2.0065;3.0305,1.1477,.0641;2.7276,.8857,.9692;-1.1718,2.675,.3239;-.4605,2.4118,-.2887;-2.0154,-.6549,2.0653;-2.4763,-.1937,1.335;-3.0098,.7991,-.0613;-2.3664,1.5524,.0384;-3.8894,1.1908,-.0437;-.3517,1.3756,2.6441;-.5818,1.7573,3.4975;-.9654,.61,2.5182;2.202,.448,2.5123;1.2785,.774,2.5874;2.7041,.9994,3.1202; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1079.7737132835 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 2.043e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.829,-1.7718,-1.1254;2.1997,-1.7183,-1.3535;.3043,-2.9815,-1.5512;.5642,-1.5764,.2309;.1889,-.6858,-1.9478;-.8514,-.7057,-2.0266;.473,.2726,-1.716;-.8682,2.343,1.1915;3.3109,.3228,-.3458;-1.4077,-1.2533,1.6181;.8804,1.6731,-1.3193;1.7178,1.5355,-.7846;-2.2989,-.6601,-2.1658;-2.627,-.1146,-1.4056;1.1377,2.1826,-2.0964;-2.6347,-1.5497,-2.0065;3.0305,1.1477,.0641;2.7276,.8857,.9692;-1.1718,2.675,.3239;-.4605,2.4118,-.2887;-2.0154,-.6549,2.0653;-2.4763,-.1937,1.335;-3.0098,.7991,-.0613;-2.3664,1.5524,.0384;-3.8894,1.1908,-.0437;-.3517,1.3756,2.6441;-.5818,1.7573,3.4975;-.9654,.61,2.5182;2.202,.448,2.5123;1.2785,.774,2.5874;2.7041,.9994,3.1202; 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 2187 GEPOL Volume 1380.8676 GEPOL Surface-area 1017.8379 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60819567 1079.77371328 -2090.38190895 -3552.76095399 1462.37904504 -0.08459233 -2014.93843704 1004.33024137 2.00625089 61.000024813722 61.000024813722 122.000049627444 -64.266495158744 -5.533928575158 -69.800423733903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6298 -681.6050 -681.5836 -531.1565 -530.7162 -530.6029 -530.4789 -530.4322 -530.2182 -530.1909 -530.1122 -529.9590 -192.2302 -35.6604 -34.3531 -34.3223 -31.4828 -30.7332 -30.7007 -30.4468 -30.3056 -30.0814 -30.0498 -29.7508 -29.6449 -17.6929 -17.3582 -16.4482 -16.4204 -16.2867 -16.1953 -16.0644 -15.9746 -15.9326 -15.8595 -15.7809 -15.2835 -15.0061 -13.6505 -13.5503 -13.2008 -12.9692 -12.8320 -12.7009 -12.5701 -12.3300 -12.1904 -12.1476 -11.9774 -11.8020 -11.5419 -11.4605 -11.2373 -10.5934 -10.4215 -10.3194 -10.2712 -10.1194 -10.0885 -9.9964 -9.9185 2.7907 3.7181 4.0193 4.6104 4.8728 4.9612 5.3616 6.4376 6.7131 7.0417 7.4197 7.8604 8.0094 8.3150 8.6579 8.8525 9.1938 9.6579 9.6896 9.9391 10.2779 10.5924 11.3692 12.9597 13.8127 14.9146 21.5098 22.3840 22.6685 22.9268 23.2265 23.6472 23.8051 24.1720 24.3464 24.6843 24.8024 25.1021 25.4792 25.6072 25.8112 26.2446 26.7085 27.0790 27.3787 27.6308 28.0716 28.1452 28.4763 28.8394 29.4157 29.7603 29.8559 30.4219 30.6738 30.9795 31.1223 31.5431 31.6905 31.8645 32.0184 32.2646 32.4216 32.5455 32.6830 32.9271 33.1956 33.2820 33.5230 33.6650 33.8331 34.1458 34.2004 34.9256 35.1713 35.2369 35.7539 36.2110 36.5220 36.9764 37.0826 37.6998 38.7903 39.1227 39.8519 40.4874 41.2821 42.1372 45.2028 45.9256 46.3289 47.0664 47.4473 47.7334 47.8758 47.9703 48.0103 48.0341 48.1255 48.1812 48.2717 48.2985 48.3250 48.3693 48.4239 48.4937 48.5778 48.6256 48.6978 48.7522 48.8287 49.0012 49.0282 49.2885 49.3828 49.6103 50.0869 50.8046 51.5442 52.3356 52.3728 52.8948 53.0911 53.2660 53.7935 53.9818 54.0138 54.6758 55.1729 56.9987 60.1873 66.7685 67.1198 67.7784 68.2336 68.6968 68.9262 69.2718 69.6058 69.7319 69.9322 70.0708 70.2639 74.0200 74.2558 74.4797 74.8027 75.1014 75.5706 75.7558 76.4394 76.9621 80.3314 82.2999 88.0194 88.9001 88.9842 270.2464 687.1927 689.0825 691.0485 693.4873 694.7364 695.2991 696.4656 696.5771 698.5637 890.4819 891.2436 899.2468 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702580 -0.397380 -0.393643 -0.400720 -0.819218 0.529443 0.529040 0.456251 0.461407 0.457423 -0.897912 0.488602 -0.904545 0.484119 0.481616 0.476843 -0.916770 0.468231 -0.938522 0.461521 -0.909382 0.464548 -0.898858 0.475239 0.474849 -0.894338 0.471956 0.472107 -0.913378 0.467848 0.461044 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2974 9.3974 9.3936 9.4007 8.8192 0.4706 0.4710 0.5437 0.5386 0.5426 8.8979 0.5114 8.9045 0.5159 0.5184 0.5232 8.9168 0.5318 8.9385 0.5385 8.9094 0.5355 8.8989 0.5248 0.5252 8.8943 0.5280 0.5279 8.9134 0.5322 0.5390 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7026 -0.3974 -0.3936 -0.4007 -0.8192 0.5294 0.5290 0.4563 0.4614 0.4574 -0.8979 0.4886 -0.9045 0.4841 0.4816 0.4768 -0.9168 0.4682 -0.9385 0.4615 -0.9094 0.4645 -0.8989 0.4752 0.4748 -0.8943 0.4720 0.4721 -0.9134 0.4678 0.4610 3.6687 1.0003 1.0043 1.0037 1.8150 0.7395 0.7403 0.8140 0.7797 0.7860 1.7140 0.7855 1.6709 0.7897 0.7533 0.7584 1.6381 0.8079 1.6136 0.8053 1.6406 0.8065 1.6988 0.8003 0.7598 1.6995 0.7620 0.8017 1.6342 0.8048 0.7716 3.6687 1.0003 1.0043 1.0037 1.8150 0.7395 0.7403 0.8140 0.7797 0.7860 1.7140 0.7855 1.6709 0.7897 0.7533 0.7584 1.6381 0.8079 1.6136 0.8053 1.6406 0.8065 1.6988 0.8003 0.7598 1.6995 0.7620 0.8017 1.6342 0.8048 0.7716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9477 0.9698 0.9391 0.7518 0.4900 0.5189 0.2435 0.2153 0.6855 0.1286 0.7589 0.7595 0.5873 0.7505 0.1116 0.1943 0.6267 0.7567 0.1598 0.6378 0.1702 0.6943 0.1892 0.6745 0.1722 0.1316 0.6075 0.7574 0.7606 0.6264 0.1430 0.6604 0.7724 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.012957704 -1010.514988275186 -10.14272 8.07716 -2.06556 21.06687 -18.04131 3.02556 10.48342 -9.37823 1.10519 3.82649 9.72616 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8291,-1.7717,-1.1288;2.1996,-1.7182,-1.3575;.3041,-2.9812,-1.555;.5649,-1.5771,.2277;.1886,-.6853,-1.9503;-.8518,-.7049,-2.0282;.4728,.273,-1.7178;-.8689,2.3458,1.1902;3.3091,.3198,-.3434;-1.3994,-1.2488,1.6195;.8801,1.673,-1.3194;1.7158,1.5344,-.7822;-2.2994,-.6603,-2.1665;-2.6273,-.115,-1.406;1.1403,2.1826,-2.0955;-2.6342,-1.5502,-2.0064;3.0285,1.1448,.0661;2.7262,.8836,.9717;-1.1738,2.6754,.3222;-.4624,2.4125,-.2904;-2.0108,-.6545,2.067;-2.4738,-.1952,1.3367;-3.0095,.7963,-.0597;-2.3664,1.5501,.037;-3.8892,1.1875,-.0412;-.3515,1.3802,2.6443;-.581,1.7632,3.4973;-.9663,.6154,2.5195;2.1995,.446,2.5145;1.2768,.7745,2.5892;2.7029,.995,3.1236; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1079.7319898291 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 2.043e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8291,-1.7717,-1.1288;2.1996,-1.7182,-1.3575;.3041,-2.9812,-1.555;.5649,-1.5771,.2277;.1886,-.6853,-1.9503;-.8518,-.7049,-2.0282;.4728,.273,-1.7178;-.8689,2.3458,1.1902;3.3091,.3198,-.3434;-1.3994,-1.2488,1.6195;.8801,1.673,-1.3194;1.7158,1.5344,-.7822;-2.2994,-.6603,-2.1665;-2.6273,-.115,-1.406;1.1403,2.1826,-2.0955;-2.6342,-1.5502,-2.0064;3.0285,1.1448,.0661;2.7262,.8836,.9717;-1.1738,2.6754,.3222;-.4624,2.4125,-.2904;-2.0108,-.6545,2.067;-2.4738,-.1952,1.3367;-3.0095,.7963,-.0597;-2.3664,1.5501,.037;-3.8892,1.1875,-.0412;-.3515,1.3802,2.6443;-.581,1.7632,3.4973;-.9663,.6154,2.5195;2.1995,.446,2.5145;1.2768,.7745,2.5892;2.7029,.995,3.1236; 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 2187 GEPOL Volume 1380.8680 GEPOL Surface-area 1017.7161 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60823060 1079.73198983 -2090.34022043 -3552.67508760 1462.33486717 -0.08457038 -2014.93846481 1004.33023421 2.00625093 61.000024366850 61.000024366850 122.000048733700 -64.266373324300 -5.533914351151 -69.800287675452 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6273 -681.6080 -681.5847 -531.1568 -530.7143 -530.6037 -530.4799 -530.4294 -530.2209 -530.1953 -530.1168 -529.9600 -192.2311 -35.6610 -34.3537 -34.3227 -31.4830 -30.7330 -30.7008 -30.4468 -30.3060 -30.0815 -30.0504 -29.7513 -29.6456 -17.6931 -17.3581 -16.4478 -16.4195 -16.2847 -16.1953 -16.0653 -15.9769 -15.9337 -15.8598 -15.7802 -15.2840 -15.0067 -13.6508 -13.5501 -13.2010 -12.9696 -12.8326 -12.7019 -12.5707 -12.3306 -12.1908 -12.1484 -11.9781 -11.8025 -11.5423 -11.4613 -11.2377 -10.5932 -10.4215 -10.3203 -10.2700 -10.1201 -10.0897 -9.9974 -9.9185 2.7906 3.7194 4.0187 4.6099 4.8736 4.9612 5.3611 6.4362 6.7132 7.0410 7.4189 7.8593 8.0139 8.3126 8.6580 8.8508 9.1932 9.6558 9.6881 9.9371 10.2774 10.5930 11.3690 12.9592 13.8116 14.9145 21.5109 22.3839 22.6658 22.9276 23.2284 23.6456 23.8034 24.1732 24.3483 24.6870 24.8008 25.1011 25.4804 25.6060 25.8107 26.2448 26.7080 27.0767 27.3764 27.6276 28.0714 28.1458 28.4792 28.8395 29.4190 29.7600 29.8563 30.4196 30.6703 30.9803 31.1216 31.5423 31.6919 31.8648 32.0176 32.2639 32.4231 32.5423 32.6797 32.9271 33.1989 33.2840 33.5230 33.6627 33.8316 34.1435 34.1987 34.9262 35.1696 35.2356 35.7567 36.2068 36.5217 36.9810 37.0805 37.6988 38.7893 39.1191 39.8555 40.5104 41.2906 42.1351 45.2022 45.9259 46.3280 47.0704 47.4468 47.7355 47.8760 47.9696 48.0087 48.0340 48.1252 48.1797 48.2717 48.2982 48.3250 48.3705 48.4250 48.4931 48.5760 48.6258 48.6983 48.7536 48.8293 49.0009 49.0264 49.2913 49.3853 49.6099 50.0845 50.8035 51.5460 52.3344 52.3727 52.8976 53.0918 53.2678 53.7944 53.9794 54.0069 54.6728 55.1719 57.0011 60.1875 66.7686 67.1194 67.7690 68.2304 68.6913 68.9259 69.2684 69.6039 69.7329 69.9315 70.0717 70.2552 74.0210 74.2491 74.4838 74.7918 75.0953 75.5750 75.7527 76.4293 76.9566 80.3280 82.3018 88.0205 88.9004 88.9838 270.2467 687.1927 689.0814 691.0460 693.4850 694.7345 695.2937 696.4619 696.5704 698.5644 890.4822 891.2430 899.2477 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702574 -0.397377 -0.393653 -0.400650 -0.819200 0.529433 0.529037 0.456238 0.461428 0.457372 -0.897878 0.488572 -0.904531 0.484117 0.481620 0.476843 -0.916827 0.468223 -0.938451 0.461527 -0.909413 0.464540 -0.898830 0.475238 0.474853 -0.894317 0.471944 0.472104 -0.913450 0.467864 0.461048 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2974 9.3974 9.3937 9.4006 8.8192 0.4706 0.4710 0.5438 0.5386 0.5426 8.8979 0.5114 8.9045 0.5159 0.5184 0.5232 8.9168 0.5318 8.9385 0.5385 8.9094 0.5355 8.8988 0.5248 0.5251 8.8943 0.5281 0.5279 8.9134 0.5321 0.5390 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7026 -0.3974 -0.3937 -0.4006 -0.8192 0.5294 0.5290 0.4562 0.4614 0.4574 -0.8979 0.4886 -0.9045 0.4841 0.4816 0.4768 -0.9168 0.4682 -0.9385 0.4615 -0.9094 0.4645 -0.8988 0.4752 0.4749 -0.8943 0.4719 0.4721 -0.9134 0.4679 0.4610 3.6687 1.0003 1.0042 1.0038 1.8150 0.7395 0.7403 0.8140 0.7797 0.7861 1.7141 0.7855 1.6709 0.7897 0.7533 0.7584 1.6380 0.8079 1.6137 0.8053 1.6405 0.8065 1.6988 0.8003 0.7598 1.6995 0.7621 0.8017 1.6341 0.8048 0.7716 3.6687 1.0003 1.0042 1.0038 1.8150 0.7395 0.7403 0.8140 0.7797 0.7861 1.7141 0.7855 1.6709 0.7897 0.7533 0.7584 1.6380 0.8079 1.6137 0.8053 1.6405 0.8065 1.6988 0.8003 0.7598 1.6995 0.7621 0.8017 1.6341 0.8048 0.7716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9477 0.9698 0.9391 0.7518 0.4900 0.5189 0.2435 0.2153 0.6856 0.1285 0.7589 0.7594 0.5874 0.7505 0.1116 0.1942 0.6267 0.7567 0.1598 0.6378 0.1702 0.6944 0.1891 0.6745 0.1722 0.1315 0.6075 0.7574 0.7606 0.6264 0.1432 0.6603 0.7724 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.012957424 -1010.515012202982 -10.13901 8.07917 -2.05984 21.07117 -18.03935 3.03182 10.51870 -9.40526 1.11344 3.83075 9.73698 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.829,-1.7717,-1.1306;2.1996,-1.7179,-1.3591;.304,-2.981,-1.5573;.5644,-1.5773,.2258;.1884,-.685,-1.9518;-.852,-.7049,-2.0296;.4725,.2731,-1.7185;-.8698,2.3476,1.1899;3.309,.3189,-.3422;-1.3976,-1.2485,1.6211;.8804,1.6727,-1.319;1.7168,1.5335,-.7832;-2.2996,-.6603,-2.167;-2.6271,-.1156,-1.4059;1.1396,2.183,-2.0951;-2.6342,-1.5503,-2.0073;3.0275,1.1433,.068;2.7235,.8806,.9726;-1.1744,2.676,.3212;-.4628,2.4118,-.2907;-2.0084,-.653,2.068;-2.4722,-.1953,1.3373;-3.0089,.7953,-.0593;-2.3671,1.5503,.0373;-3.8893,1.1851,-.0403;-.351,1.3832,2.6444;-.5813,1.7656,3.4975;-.9634,.6164,2.5199;2.1988,.4453,2.5167;1.2762,.7744,2.59;2.7017,.9955,3.125; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1079.7005283659 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 2.043e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.829,-1.7717,-1.1306;2.1996,-1.7179,-1.3591;.304,-2.981,-1.5573;.5644,-1.5773,.2258;.1884,-.685,-1.9518;-.852,-.7049,-2.0296;.4725,.2731,-1.7185;-.8698,2.3476,1.1899;3.309,.3189,-.3422;-1.3976,-1.2485,1.6211;.8804,1.6727,-1.319;1.7168,1.5335,-.7832;-2.2996,-.6603,-2.167;-2.6271,-.1156,-1.4059;1.1396,2.183,-2.0951;-2.6342,-1.5503,-2.0073;3.0275,1.1433,.068;2.7235,.8806,.9726;-1.1744,2.676,.3212;-.4628,2.4118,-.2907;-2.0084,-.653,2.068;-2.4722,-.1953,1.3373;-3.0089,.7953,-.0593;-2.3671,1.5503,.0373;-3.8893,1.1851,-.0403;-.351,1.3832,2.6444;-.5813,1.7656,3.4975;-.9634,.6164,2.5199;2.1988,.4453,2.5167;1.2762,.7744,2.59;2.7017,.9955,3.125; 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 2188 GEPOL Volume 1380.7985 GEPOL Surface-area 1017.6484 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -1010.60821411 1079.70052837 -2090.30874247 -3552.61158052 1462.30283805 -0.08453968 -2014.93835158 1004.33013747 2.00625101 61.000023943531 61.000023943531 122.000047887062 -64.266438948883 -5.533917372562 -69.800356321444 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6284 -681.6060 -681.5845 -531.1567 -530.7163 -530.6040 -530.4796 -530.4315 -530.2191 -530.1896 -530.1147 -529.9592 -192.2308 -35.6609 -34.3537 -34.3228 -31.4832 -30.7333 -30.7007 -30.4470 -30.3057 -30.0816 -30.0497 -29.7505 -29.6454 -17.6927 -17.3581 -16.4474 -16.4203 -16.2847 -16.1966 -16.0645 -15.9756 -15.9317 -15.8594 -15.7797 -15.2840 -15.0065 -13.6505 -13.5501 -13.2005 -12.9698 -12.8324 -12.7016 -12.5706 -12.3306 -12.1910 -12.1477 -11.9789 -11.8026 -11.5422 -11.4614 -11.2379 -10.5935 -10.4215 -10.3201 -10.2702 -10.1195 -10.0885 -9.9964 -9.9182 2.7910 3.7200 4.0183 4.6101 4.8738 4.9604 5.3611 6.4364 6.7128 7.0406 7.4191 7.8610 8.0139 8.3114 8.6574 8.8516 9.1931 9.6551 9.6879 9.9380 10.2773 10.5922 11.3692 12.9583 13.8114 14.9142 21.5112 22.3844 22.6674 22.9280 23.2277 23.6441 23.8012 24.1726 24.3490 24.6871 24.8028 25.1014 25.4816 25.6063 25.8116 26.2450 26.7099 27.0790 27.3773 27.6286 28.0712 28.1447 28.4808 28.8372 29.4195 29.7596 29.8562 30.4165 30.6713 30.9802 31.1215 31.5456 31.6936 31.8675 32.0203 32.2633 32.4214 32.5433 32.6826 32.9282 33.1943 33.2851 33.5233 33.6611 33.8308 34.1464 34.1947 34.9227 35.1694 35.2352 35.7561 36.2093 36.5218 36.9810 37.0782 37.6984 38.7840 39.1201 39.8553 40.5060 41.2870 42.1359 45.2061 45.9244 46.3252 47.0691 47.4472 47.7361 47.8769 47.9686 48.0077 48.0342 48.1244 48.1801 48.2723 48.2998 48.3244 48.3711 48.4250 48.4937 48.5779 48.6264 48.6975 48.7542 48.8293 48.9995 49.0265 49.2900 49.3839 49.6093 50.0858 50.8047 51.5469 52.3346 52.3725 52.9010 53.0935 53.2688 53.7945 53.9793 54.0051 54.6732 55.1715 57.0042 60.1875 66.7730 67.1196 67.7712 68.2258 68.6917 68.9344 69.2657 69.6044 69.7340 69.9323 70.0703 70.2581 74.0141 74.2639 74.4848 74.7924 75.0967 75.5618 75.7463 76.4326 76.9584 80.3263 82.3035 88.0211 88.8998 88.9826 270.2476 687.1931 689.0849 691.0447 693.4850 694.7354 695.2918 696.4630 696.5729 698.5637 890.4815 891.2442 899.2487 0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702533 -0.397371 -0.393640 -0.400655 -0.819174 0.529435 0.529033 0.456230 0.461417 0.457350 -0.897879 0.488601 -0.904531 0.484112 0.481613 0.476835 -0.916822 0.468203 -0.938422 0.461518 -0.909395 0.464551 -0.898788 0.475235 0.474852 -0.894357 0.471956 0.472119 -0.913448 0.467834 0.461055 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2975 9.3974 9.3936 9.4007 8.8192 0.4706 0.4710 0.5438 0.5386 0.5426 8.8979 0.5114 8.9045 0.5159 0.5184 0.5232 8.9168 0.5318 8.9384 0.5385 8.9094 0.5354 8.8988 0.5248 0.5251 8.8944 0.5280 0.5279 8.9134 0.5322 0.5389 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7025 -0.3974 -0.3936 -0.4007 -0.8192 0.5294 0.5290 0.4562 0.4614 0.4574 -0.8979 0.4886 -0.9045 0.4841 0.4816 0.4768 -0.9168 0.4682 -0.9384 0.4615 -0.9094 0.4646 -0.8988 0.4752 0.4749 -0.8944 0.4720 0.4721 -0.9134 0.4678 0.4611 3.6688 1.0003 1.0043 1.0038 1.8151 0.7395 0.7403 0.8140 0.7797 0.7862 1.7141 0.7855 1.6709 0.7897 0.7533 0.7584 1.6380 0.8079 1.6137 0.8053 1.6405 0.8065 1.6989 0.8003 0.7598 1.6994 0.7621 0.8017 1.6341 0.8048 0.7716 3.6688 1.0003 1.0043 1.0038 1.8151 0.7395 0.7403 0.8140 0.7797 0.7862 1.7141 0.7855 1.6709 0.7897 0.7533 0.7584 1.6380 0.8079 1.6137 0.8053 1.6405 0.8065 1.6989 0.8003 0.7598 1.6994 0.7621 0.8017 1.6341 0.8048 0.7716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9477 0.9698 0.9390 0.7519 0.4900 0.5189 0.2435 0.2153 0.6857 0.1284 0.7589 0.7594 0.5874 0.7505 0.1115 0.1941 0.6267 0.7567 0.1599 0.6378 0.1702 0.6944 0.1891 0.6746 0.1722 0.1315 0.6076 0.7574 0.7606 0.6264 0.1432 0.6602 0.7724 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.012956546 -1010.514993953799 -10.13956 8.07686 -2.06271 21.06730 -18.04045 3.02684 10.53378 -9.42095 1.11283 3.82818 9.73045 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8289,-1.7717,-1.1335;2.1995,-1.7179,-1.3622;.3038,-2.9808,-1.5604;.5646,-1.5777,.2231;.1882,-.6847,-1.9542;-.8522,-.7047,-2.0314;.4723,.2732,-1.7201;-.871,2.3489,1.1887;3.3062,.3156,-.3394;-1.3939,-1.2471,1.6223;.8802,1.6725,-1.3191;1.7157,1.5325,-.7821;-2.2999,-.6605,-2.1678;-2.627,-.1168,-1.4058;1.1406,2.1829,-2.0946;-2.6339,-1.5508,-2.0087;3.026,1.1412,.0694;2.7227,.8807,.9749;-1.1756,2.6766,.3198;-.4638,2.4125,-.2918;-2.0048,-.652,2.0697;-2.4689,-.1941,1.3394;-3.0083,.7934,-.0587;-2.3675,1.5491,.0385;-3.8891,1.1822,-.0396;-.3507,1.3873,2.6448;-.5814,1.7696,3.4979;-.9614,.6191,2.5208;2.1968,.4442,2.5184;1.2752,.7758,2.5922;2.7011,.9924,3.1273; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1079.6541789999 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 2.042e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 sec 0 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8289,-1.7717,-1.1335;2.1995,-1.7179,-1.3622;.3038,-2.9808,-1.5604;.5646,-1.5777,.2231;.1882,-.6847,-1.9542;-.8522,-.7047,-2.0314;.4723,.2732,-1.7201;-.871,2.3489,1.1887;3.3062,.3156,-.3394;-1.3939,-1.2471,1.6223;.8802,1.6725,-1.3191;1.7157,1.5325,-.7821;-2.2999,-.6605,-2.1678;-2.627,-.1168,-1.4058;1.1406,2.1829,-2.0946;-2.6339,-1.5508,-2.0087;3.026,1.1412,.0694;2.7227,.8807,.9749;-1.1756,2.6766,.3198;-.4638,2.4125,-.2918;-2.0048,-.652,2.0697;-2.4689,-.1941,1.3394;-3.0083,.7934,-.0587;-2.3675,1.5491,.0385;-3.8891,1.1822,-.0396;-.3507,1.3873,2.6448;-.5814,1.7696,3.4979;-.9614,.6191,2.5208;2.1968,.4442,2.5184;1.2752,.7758,2.5922;2.7011,.9924,3.1273; 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 2189 GEPOL Volume 1380.7447 GEPOL Surface-area 1017.5451 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1010.60823832 1079.65417900 -2090.26241732 -3552.51833594 1462.25591862 -0.08453060 -2014.93860717 1004.33036885 2.00625080 61.000024950539 61.000024950539 122.000049901077 -64.266395532125 -5.533910656142 -69.800306188266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6271 -681.6092 -681.5853 -531.1571 -530.7146 -530.6033 -530.4807 -530.4298 -530.2207 -530.1954 -530.1137 -529.9602 -192.2311 -35.6614 -34.3547 -34.3229 -31.4834 -30.7333 -30.7008 -30.4471 -30.3061 -30.0817 -30.0503 -29.7510 -29.6461 -17.6925 -17.3585 -16.4469 -16.4205 -16.2865 -16.1974 -16.0645 -15.9765 -15.9300 -15.8586 -15.7793 -15.2844 -15.0070 -13.6508 -13.5500 -13.2007 -12.9701 -12.8324 -12.7023 -12.5714 -12.3309 -12.1913 -12.1481 -11.9798 -11.8033 -11.5428 -11.4624 -11.2383 -10.5931 -10.4216 -10.3200 -10.2695 -10.1205 -10.0894 -9.9965 -9.9192 2.7913 3.7210 4.0181 4.6095 4.8742 4.9594 5.3603 6.4360 6.7131 7.0402 7.4195 7.8606 8.0181 8.3101 8.6576 8.8503 9.1930 9.6558 9.6874 9.9374 10.2769 10.5933 11.3689 12.9569 13.8118 14.9143 21.5112 22.3845 22.6655 22.9289 23.2297 23.6457 23.8006 24.1721 24.3494 24.6883 24.8029 25.1018 25.4798 25.6061 25.8139 26.2455 26.7085 27.0790 27.3768 27.6280 28.0720 28.1462 28.4813 28.8369 29.4228 29.7599 29.8557 30.4176 30.6693 30.9800 31.1217 31.5431 31.6944 31.8688 32.0173 32.2623 32.4218 32.5448 32.6843 32.9293 33.1929 33.2863 33.5242 33.6598 33.8286 34.1458 34.1939 34.9227 35.1668 35.2315 35.7605 36.2088 36.5214 36.9822 37.0774 37.6964 38.7847 39.1200 39.8650 40.5106 41.2889 42.1347 45.2066 45.9236 46.3232 47.0690 47.4477 47.7381 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0.475242 0.474859 -0.894343 0.471956 0.472147 -0.913472 0.467836 0.461024 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2975 9.3974 9.3936 9.4007 8.8192 0.4706 0.4710 0.5438 0.5385 0.5427 8.8979 0.5114 8.9045 0.5159 0.5184 0.5232 8.9169 0.5318 8.9384 0.5385 8.9094 0.5355 8.8988 0.5248 0.5251 8.8943 0.5280 0.5279 8.9135 0.5322 0.5390 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7025 -0.3974 -0.3936 -0.4007 -0.8192 0.5294 0.5290 0.4562 0.4615 0.4573 -0.8979 0.4886 -0.9045 0.4841 0.4816 0.4768 -0.9169 0.4682 -0.9384 0.4615 -0.9094 0.4645 -0.8988 0.4752 0.4749 -0.8943 0.4720 0.4721 -0.9135 0.4678 0.4610 3.6688 1.0003 1.0043 1.0037 1.8151 0.7395 0.7403 0.8140 0.7797 0.7862 1.7141 0.7855 1.6709 0.7897 0.7533 0.7584 1.6379 0.8080 1.6137 0.8053 1.6405 0.8065 1.6989 0.8003 0.7598 1.6995 0.7621 0.8016 1.6340 0.8048 0.7716 3.6688 1.0003 1.0043 1.0037 1.8151 0.7395 0.7403 0.8140 0.7797 0.7862 1.7141 0.7855 1.6709 0.7897 0.7533 0.7584 1.6379 0.8080 1.6137 0.8053 1.6405 0.8065 1.6989 0.8003 0.7598 1.6995 0.7621 0.8016 1.6340 0.8048 0.7716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9476 0.9699 0.9390 0.7519 0.4900 0.5189 0.2435 0.2153 0.6857 0.1284 0.7588 0.7594 0.5875 0.7505 0.1115 0.1941 0.6267 0.7567 0.1599 0.6378 0.1702 0.6945 0.1890 0.6746 0.1721 0.1315 0.6076 0.7574 0.7606 0.6264 0.1433 0.6602 0.7724 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 29 28 29 28 30 -0.012955404 -1010.515011337814 -10.13736 8.07658 -2.06078 21.06699 -18.04081 3.02619 10.56454 -9.44273 1.12181 3.82924 9.73316 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8289,-1.7717,-1.1335;2.1995,-1.7179,-1.3622;.3038,-2.9808,-1.5604;.5646,-1.5777,.2231;.1882,-.6847,-1.9542;-.8522,-.7047,-2.0314;.4723,.2732,-1.7201;-.871,2.3489,1.1887;3.3062,.3156,-.3394;-1.3939,-1.2471,1.6223;.8802,1.6725,-1.3191;1.7157,1.5325,-.7821;-2.2999,-.6605,-2.1678;-2.627,-.1168,-1.4058;1.1406,2.1829,-2.0946;-2.6339,-1.5508,-2.0087;3.026,1.1412,.0694;2.7227,.8807,.9749;-1.1756,2.6766,.3198;-.4638,2.4125,-.2918;-2.0048,-.652,2.0697;-2.4689,-.1941,1.3394;-3.0083,.7934,-.0587;-2.3675,1.5491,.0385;-3.8891,1.1822,-.0396;-.3507,1.3873,2.6448;-.5814,1.7696,3.4979;-.9614,.6191,2.5208;2.1968,.4442,2.5184;1.2752,.7758,2.5922;2.7011,.9924,3.1273; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1079.6541789999 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 2.042e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8289,-1.7717,-1.1335;2.1995,-1.7179,-1.3622;.3038,-2.9808,-1.5604;.5646,-1.5777,.2231;.1882,-.6847,-1.9542;-.8522,-.7047,-2.0314;.4723,.2732,-1.7201;-.871,2.3489,1.1887;3.3062,.3156,-.3394;-1.3939,-1.2471,1.6223;.8802,1.6725,-1.3191;1.7157,1.5325,-.7821;-2.2999,-.6605,-2.1678;-2.627,-.1168,-1.4058;1.1406,2.1829,-2.0946;-2.6339,-1.5508,-2.0087;3.026,1.1412,.0694;2.7227,.8807,.9749;-1.1756,2.6766,.3198;-.4638,2.4125,-.2918;-2.0048,-.652,2.0697;-2.4689,-.1941,1.3394;-3.0083,.7934,-.0587;-2.3675,1.5491,.0385;-3.8891,1.1822,-.0396;-.3507,1.3873,2.6448;-.5814,1.7696,3.4979;-.9614,.6191,2.5208;2.1968,.4442,2.5184;1.2752,.7758,2.5922;2.7011,.9924,3.1273; 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 2189 GEPOL Volume 1380.7447 GEPOL Surface-area 1017.5451 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60823183 1079.65417900 -2090.26241083 -3552.51831875 1462.25590793 -0.08452917 -2014.93856054 1004.33032871 2.00625083 61.000024934702 61.000024934702 122.000049869404 -64.266418111013 -5.533911105652 -69.800329216665 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6288 -681.6064 -681.5847 -531.1570 -530.7158 -530.6037 -530.4808 -530.4323 -530.2196 -530.1896 -530.1156 -529.9597 -192.2307 -35.6611 -34.3542 -34.3229 -31.4834 -30.7333 -30.7009 -30.4474 -30.3058 -30.0818 -30.0500 -29.7504 -29.6461 -17.6923 -17.3584 -16.4470 -16.4207 -16.2867 -16.1978 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47.8770 47.9670 48.0068 48.0330 48.1232 48.1802 48.2721 48.2999 48.3247 48.3708 48.4253 48.4932 48.5778 48.6272 48.6993 48.7531 48.8310 48.9993 49.0275 49.2899 49.3853 49.6089 50.0887 50.8030 51.5486 52.3338 52.3716 52.9030 53.0927 53.2701 53.7943 53.9767 54.0034 54.6732 55.1710 57.0053 60.1877 66.7759 67.1190 67.7711 68.2253 68.6942 68.9287 69.2671 69.6056 69.7336 69.9324 70.0708 70.2563 74.0197 74.2624 74.4785 74.7960 75.0881 75.5652 75.7470 76.4326 76.9576 80.3255 82.3056 88.0213 88.8992 88.9828 270.2476 687.1915 689.0860 691.0455 693.4893 694.7356 695.2911 696.4625 696.5704 698.5639 890.4801 891.2457 899.2497 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.702517 -0.397368 -0.393601 -0.400682 -0.819144 0.529457 0.529016 0.456247 0.461437 0.457332 -0.897863 0.488609 -0.904526 0.484103 0.481607 0.476830 -0.916850 0.468144 -0.938366 0.461481 -0.909387 0.464538 -0.898757 0.475220 0.474866 -0.894357 0.471967 0.472164 -0.913483 0.467814 0.461035 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2975 9.3974 9.3936 9.4007 8.8191 0.4705 0.4710 0.5438 0.5386 0.5427 8.8979 0.5114 8.9045 0.5159 0.5184 0.5232 8.9169 0.5319 8.9384 0.5385 8.9094 0.5355 8.8988 0.5248 0.5251 8.8944 0.5280 0.5278 8.9135 0.5322 0.5390 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7025 -0.3974 -0.3936 -0.4007 -0.8191 0.5295 0.5290 0.4562 0.4614 0.4573 -0.8979 0.4886 -0.9045 0.4841 0.4816 0.4768 -0.9169 0.4681 -0.9384 0.4615 -0.9094 0.4645 -0.8988 0.4752 0.4749 -0.8944 0.4720 0.4722 -0.9135 0.4678 0.4610 3.6688 1.0004 1.0043 1.0037 1.8151 0.7395 0.7403 0.8140 0.7798 0.7862 1.7141 0.7855 1.6709 0.7897 0.7533 0.7584 1.6379 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