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:1.1454,-2.0184,-.9122;1.4076,-2.1454,-2.2674;1.0406,-3.2613,-.3031;2.1428,-1.2722,-.2926;-.191,-1.3367,-.766;-.3781,-.9653,.199;-.3797,-.5691,-1.4172;-2.11,2.7248,-.2315;2.1958,1.3373,-1.6304;.7745,-2.3652,3.4873;-.6786,.681,-2.2267;.1337,1.2269,-2.035;-.5966,-.4106,1.5032;-1.5595,-.1496,1.56;-.6847,.5154,-3.1763;-.432,-1.1486,2.1435;1.4913,1.9752,-1.4759;1.3356,1.9408,-.5065;-2.692,2.0489,-.64;-2.1047,1.5681,-1.2454;-.0406,-2.5486,3.0087;.2299,-3.1378,2.296;-3.0926,.3959,1.4391;-3.2419,.9741,2.1941;-2.9965,1.008,.6666;-.9389,3.8524,.5013;-.2965,3.2005,.845;-.5222,4.1927,-.2961;.849,1.8752,1.1842;.3801,1.0361,1.3858;1.5731,1.9411,1.8134; 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 1068.6142651014 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 1.983e-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:1.1454,-2.0184,-.9122;1.4076,-2.1454,-2.2674;1.0406,-3.2613,-.3031;2.1428,-1.2722,-.2926;-.191,-1.3367,-.766;-.3781,-.9653,.199;-.3797,-.5691,-1.4172;-2.11,2.7248,-.2315;2.1958,1.3373,-1.6304;.7745,-2.3652,3.4873;-.6786,.681,-2.2267;.1337,1.2269,-2.035;-.5966,-.4106,1.5032;-1.5595,-.1496,1.56;-.6847,.5154,-3.1763;-.432,-1.1486,2.1435;1.4913,1.9752,-1.4759;1.3356,1.9408,-.5065;-2.692,2.0489,-.64;-2.1047,1.5681,-1.2454;-.0406,-2.5486,3.0087;.2299,-3.1378,2.296;-3.0926,.3959,1.4391;-3.2419,.9741,2.1941;-2.9965,1.008,.6666;-.9389,3.8524,.5013;-.2965,3.2005,.845;-.5222,4.1927,-.2961;.849,1.8752,1.1842;.3801,1.0361,1.3858;1.5731,1.9411,1.8134; 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 2204 GEPOL Volume 1385.8709 GEPOL Surface-area 1046.0462 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60272890 1068.61426510 -2079.21699400 -3529.50791807 1450.29092407 -0.08902606 -2014.95422046 1004.35149156 2.00622415 61.000041182912 61.000041182912 122.000082365825 -64.269271894157 -5.532981781512 -69.802253675669 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 -681.5501 -681.5439 -681.5173 -531.0943 -530.6994 -530.6627 -530.5081 -530.4864 -530.3019 -530.1362 -530.1132 -529.8957 -192.1422 -35.6186 -34.3199 -34.2547 -31.4426 -30.7718 -30.6614 -30.5282 -30.3143 -30.1685 -29.9683 -29.8119 -29.5745 -17.6297 -17.2364 -16.5993 -16.4850 -16.2840 -16.2252 -16.1062 -15.9449 -15.8992 -15.8543 -15.7305 -15.2283 -14.9589 -13.7109 -13.3875 -13.0822 -12.9225 -12.7889 -12.6584 -12.5444 -12.3882 -12.1781 -12.0715 -11.9765 -11.8485 -11.5743 -11.4398 -11.1726 -10.5655 -10.4672 -10.4022 -10.3092 -10.1674 -10.0627 -9.9644 -9.8255 2.7140 3.5525 4.2339 4.3251 4.8781 5.0252 5.7822 6.2700 6.5096 6.7974 7.1970 7.7318 7.9247 8.3082 8.4356 9.0592 9.2505 9.3531 9.6617 9.8984 10.3083 10.6312 11.3941 13.1310 13.8288 15.0570 21.5346 22.0153 22.8768 23.0341 23.3043 23.5226 23.5394 24.0088 24.4548 24.7834 25.0178 25.2490 25.4690 26.1010 26.4334 26.5168 26.7141 26.7732 27.2417 27.5841 27.8367 28.0580 28.4381 28.9310 29.1341 29.4476 29.8861 30.1042 30.5403 30.8706 31.0021 31.2084 31.8786 32.0059 32.2405 32.3836 32.4431 32.6020 32.6839 32.7974 33.0338 33.1376 33.4802 33.8579 33.9231 34.4410 34.7371 35.0848 35.2563 35.6764 35.9146 36.0694 36.6470 36.8352 37.1815 37.3265 37.7678 38.4203 38.9847 39.3486 40.8703 42.1129 45.2528 45.9671 46.0147 47.1939 47.4796 47.6098 47.7189 47.9561 47.9955 48.0623 48.1562 48.3117 48.3193 48.3303 48.3994 48.4380 48.4972 48.5760 48.6086 48.7427 48.8149 48.8706 48.9741 49.0089 49.1904 49.1943 49.2644 49.4215 50.2868 50.9745 51.6984 52.0342 52.2887 52.4788 53.1248 53.3272 53.5946 54.1802 54.3478 55.3218 55.6504 56.8612 60.2793 64.8803 66.6824 67.3340 67.8256 68.3033 68.9266 69.4110 69.6814 69.7668 70.1297 70.4374 72.5066 73.2019 73.6957 73.9344 74.6838 74.8841 75.1730 75.5675 76.2880 76.9292 80.4026 82.2983 87.9864 88.9276 89.0353 270.2635 687.9237 689.0022 689.3387 691.6846 694.2815 695.5162 696.0191 697.1223 699.1277 890.6973 891.1944 899.2560 -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 0.695372 -0.396789 -0.395530 -0.402001 -0.822720 0.531218 0.524622 0.451065 0.466790 0.475903 -0.894305 0.482626 -0.943842 0.482925 0.481534 0.484258 -0.907897 0.470612 -0.939082 0.453966 -0.866131 0.473573 -0.914404 0.461848 0.464940 -0.909388 0.465615 0.458829 -0.893633 0.484350 0.475675 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 4.3046 9.3968 9.3955 9.4020 8.8227 0.4688 0.4754 0.5489 0.5332 0.5241 8.8943 0.5174 8.9438 0.5171 0.5185 0.5157 8.9079 0.5294 8.9391 0.5460 8.8661 0.5264 8.9144 0.5382 0.5351 8.9094 0.5344 0.5412 8.8936 0.5157 0.5243 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 0.6954 -0.3968 -0.3955 -0.4020 -0.8227 0.5312 0.5246 0.4511 0.4668 0.4759 -0.8943 0.4826 -0.9438 0.4829 0.4815 0.4843 -0.9079 0.4706 -0.9391 0.4540 -0.8661 0.4736 -0.9144 0.4618 0.4649 -0.9094 0.4656 0.4588 -0.8936 0.4843 0.4757 3.6814 1.0008 1.0028 0.9987 1.8105 0.7332 0.7471 0.8240 0.7694 0.7579 1.7133 0.7909 1.6653 0.7943 0.7544 0.7911 1.6479 0.8005 1.6044 0.8100 1.6953 0.7657 1.6367 0.7711 0.8114 1.6350 0.8049 0.7742 1.7025 0.7848 0.7593 3.6814 1.0008 1.0028 0.9987 1.8105 0.7332 0.7471 0.8240 0.7694 0.7579 1.7133 0.7909 1.6653 0.7943 0.7544 0.7911 1.6479 0.8005 1.6044 0.8100 1.6953 0.7657 1.6367 0.7711 0.8114 1.6350 0.8049 0.7742 1.7025 0.7848 0.7593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9654 0.9588 0.9558 0.7482 0.4818 0.5245 0.2474 0.2145 0.6719 0.1523 0.7638 0.7594 0.6034 0.7507 0.1833 0.5944 0.6224 0.1328 0.1950 0.1652 0.6607 0.1356 0.7140 0.1730 0.7520 0.7715 0.6385 0.6783 0.7738 0.1245 0.6461 0.7570 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 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 25 26 25 27 26 28 28 29 28 30 -0.013194524 -1010.511710737189 -12.62703 13.77386 1.14683 22.11998 -20.15476 1.96523 10.09639 -8.29020 1.80619 2.90511 7.38419 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:1.1465,-2.0223,-.9154;1.404,-2.1519,-2.2715;1.0407,-3.2656,-.3046;2.1472,-1.278,-.2976;-.188,-1.3381,-.7659;-.3769,-.9673,.1984;-.3759,-.5706,-1.4169;-2.1148,2.7274,-.2312;2.1992,1.3396,-1.6309;.7768,-2.3586,3.4869;-.6774,.6803,-2.2234;.1378,1.2231,-2.0355;-.5994,-.4109,1.5018;-1.5623,-.149,1.557;-.6881,.5171,-3.1733;-.4352,-1.1471,2.1433;1.4947,1.9773,-1.4761;1.338,1.9404,-.5074;-2.6951,2.0512,-.6414;-2.1058,1.5707,-1.2445;-.0389,-2.5463,3.0106;.2324,-3.1418,2.3033;-3.0955,.3976,1.4383;-3.2395,.9763,2.1939;-2.9995,1.0096,.6657;-.9442,3.8506,.5028;-.2979,3.201,.8432;-.5244,4.2037,-.2881;.852,1.8722,1.182;.386,1.0305,1.3795;1.5667,1.9446,1.8224; 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 1068.0757938245 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 1.984e-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:1.1465,-2.0223,-.9154;1.404,-2.1519,-2.2715;1.0407,-3.2656,-.3046;2.1472,-1.278,-.2976;-.188,-1.3381,-.7659;-.3769,-.9673,.1984;-.3759,-.5706,-1.4169;-2.1148,2.7274,-.2312;2.1992,1.3396,-1.6309;.7768,-2.3586,3.4869;-.6774,.6803,-2.2234;.1378,1.2231,-2.0355;-.5994,-.4109,1.5018;-1.5623,-.149,1.557;-.6881,.5171,-3.1733;-.4352,-1.1471,2.1433;1.4947,1.9773,-1.4761;1.338,1.9404,-.5074;-2.6951,2.0512,-.6414;-2.1058,1.5707,-1.2445;-.0389,-2.5463,3.0106;.2324,-3.1418,2.3033;-3.0955,.3976,1.4383;-3.2395,.9763,2.1939;-2.9995,1.0096,.6657;-.9442,3.8506,.5028;-.2979,3.201,.8432;-.5244,4.2037,-.2881;.852,1.8722,1.182;.386,1.0305,1.3795;1.5667,1.9446,1.8224; 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 2205 GEPOL Volume 1386.2300 GEPOL Surface-area 1046.7758 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60269013 1068.07579382 -2078.67848396 -3528.44822475 1449.76974079 -0.08909707 -2014.94926720 1004.34657707 2.00622904 61.000038315660 61.000038315660 122.000076631320 -64.268659324355 -5.532816993296 -69.801476317651 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 -681.5538 -681.5334 -681.5185 -531.0979 -530.7038 -530.6599 -530.5091 -530.4859 -530.2979 -530.1393 -530.1240 -529.8907 -192.1469 -35.6113 -34.3159 -34.2495 -31.4476 -30.7695 -30.6594 -30.5248 -30.3149 -30.1703 -29.9697 -29.8131 -29.5759 -17.6333 -17.2426 -16.5931 -16.4802 -16.2772 -16.2192 -16.1038 -15.9433 -15.8995 -15.8530 -15.7325 -15.2231 -14.9554 -13.7062 -13.3851 -13.0831 -12.9197 -12.7856 -12.6582 -12.5414 -12.3885 -12.1749 -12.0743 -11.9839 -11.8475 -11.5774 -11.4392 -11.1722 -10.5665 -10.4655 -10.4050 -10.3045 -10.1696 -10.0637 -9.9665 -9.8246 2.7140 3.5528 4.2301 4.3248 4.8734 5.0210 5.7838 6.2662 6.5048 6.7923 7.1939 7.7320 7.9177 8.3055 8.4176 9.0562 9.2485 9.3481 9.6578 9.8963 10.3042 10.6304 11.3974 13.1224 13.8180 15.0390 21.5337 22.0146 22.8836 23.0267 23.3020 23.5188 23.5417 24.0011 24.4543 24.7808 25.0207 25.2521 25.4709 26.1022 26.4465 26.5133 26.7158 26.7730 27.2491 27.5803 27.8336 28.0558 28.4302 28.9428 29.1361 29.4503 29.8828 30.1071 30.5563 30.8643 31.0024 31.2131 31.8684 32.0075 32.2287 32.3675 32.4419 32.5959 32.6785 32.7936 33.0306 33.1225 33.4760 33.8556 33.9108 34.4341 34.7378 35.0720 35.2497 35.6666 35.9117 36.0694 36.6347 36.8262 37.1600 37.3268 37.7613 38.3929 38.9702 39.3505 40.8645 42.1191 45.2488 45.9415 46.0048 47.1897 47.4781 47.6069 47.7129 47.9546 47.9971 48.0639 48.1584 48.3057 48.3245 48.3322 48.3992 48.4333 48.4951 48.5731 48.6059 48.7424 48.8110 48.8686 48.9744 49.0057 49.1677 49.1770 49.2400 49.4205 50.2868 50.9845 51.7075 52.0407 52.2904 52.4676 53.1324 53.3294 53.5929 54.1750 54.3514 55.2997 55.6423 56.8439 60.2775 64.8777 66.6617 67.3009 67.7918 68.3173 68.9202 69.4015 69.6803 69.7602 70.1127 70.4537 72.4927 73.1786 73.6954 73.8990 74.6893 74.8712 75.1766 75.5553 76.2715 76.9300 80.4243 82.2808 87.9661 88.9031 89.0138 270.2447 687.9161 688.9947 689.3332 691.6734 694.2550 695.5181 696.0175 697.1178 699.1157 890.6763 891.1758 899.2323 -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 0.696443 -0.396925 -0.396497 -0.402200 -0.822541 0.531345 0.524748 0.451306 0.466662 0.475817 -0.894106 0.482496 -0.943849 0.482856 0.481499 0.484223 -0.907961 0.470594 -0.939212 0.453774 -0.866125 0.473535 -0.914318 0.461878 0.464879 -0.909051 0.465425 0.458996 -0.893542 0.484227 0.475622 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 4.3036 9.3969 9.3965 9.4022 8.8225 0.4687 0.4753 0.5487 0.5333 0.5242 8.8941 0.5175 8.9438 0.5171 0.5185 0.5158 8.9080 0.5294 8.9392 0.5462 8.8661 0.5265 8.9143 0.5381 0.5351 8.9091 0.5346 0.5410 8.8935 0.5158 0.5244 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 0.6964 -0.3969 -0.3965 -0.4022 -0.8225 0.5313 0.5247 0.4513 0.4667 0.4758 -0.8941 0.4825 -0.9438 0.4829 0.4815 0.4842 -0.9080 0.4706 -0.9392 0.4538 -0.8661 0.4735 -0.9143 0.4619 0.4649 -0.9091 0.4654 0.4590 -0.8935 0.4842 0.4756 3.6800 1.0008 1.0015 0.9985 1.8106 0.7332 0.7470 0.8238 0.7695 0.7579 1.7134 0.7911 1.6651 0.7945 0.7544 0.7911 1.6478 0.8006 1.6043 0.8102 1.6951 0.7657 1.6369 0.7710 0.8115 1.6354 0.8050 0.7740 1.7024 0.7848 0.7594 3.6800 1.0008 1.0015 0.9985 1.8106 0.7332 0.7470 0.8238 0.7695 0.7579 1.7134 0.7911 1.6651 0.7945 0.7544 0.7911 1.6478 0.8006 1.6043 0.8102 1.6951 0.7657 1.6369 0.7710 0.8115 1.6354 0.8050 0.7740 1.7024 0.7848 0.7594 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9653 0.9578 0.9557 0.7485 0.4819 0.5244 0.2472 0.2144 0.6716 0.1523 0.7640 0.7595 0.6038 0.7508 0.1831 0.5945 0.6228 0.1326 0.1950 0.1648 0.6608 0.1357 0.7144 0.1730 0.7523 0.7715 0.6386 0.6788 0.7738 0.1241 0.6464 0.7571 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 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 25 26 25 27 26 28 28 29 28 30 -0.013178522 -1010.511777140750 -12.62863 13.77786 1.14923 22.17482 -20.18398 1.99084 10.13375 -8.31380 1.81995 2.93196 7.45244 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:1.1496,-2.0321,-.9205;1.4002,-2.166,-2.2776;1.0422,-3.276,-.307;2.1561,-1.2914,-.3065;-.181,-1.3432,-.7667;-.3749,-.9731,.1962;-.3687,-.5761,-1.4174;-2.1203,2.7355,-.232;2.2061,1.3389,-1.6329;.7817,-2.3481,3.4888;-.6759,.6774,-2.2177;.1345,1.227,-2.0301;-.6042,-.4126,1.4975;-1.5667,-.1489,1.5514;-.6868,.5209,-3.1687;-.4397,-1.1459,2.1411;1.5025,1.9778,-1.4797;1.3468,1.9433,-.5111;-2.7013,2.0597,-.6423;-2.112,1.5773,-1.2435;-.0347,-2.5429,3.0159;.2399,-3.1422,2.3129;-3.0995,.4018,1.4355;-3.2384,.9795,2.1927;-3.0052,1.015,.6639;-.9527,3.8543,.5106;-.308,3.2002,.8452;-.5299,4.2148,-.2758;.8578,1.8669,1.1759;.3854,1.0295,1.3767;1.5604,1.9446,1.8303; 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 1066.7821402703 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 1.988e-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:1.1496,-2.0321,-.9205;1.4002,-2.166,-2.2776;1.0422,-3.276,-.307;2.1561,-1.2914,-.3065;-.181,-1.3432,-.7667;-.3749,-.9731,.1962;-.3687,-.5761,-1.4174;-2.1203,2.7355,-.232;2.2061,1.3389,-1.6329;.7817,-2.3481,3.4888;-.6759,.6774,-2.2177;.1345,1.227,-2.0301;-.6042,-.4126,1.4975;-1.5667,-.1489,1.5514;-.6868,.5209,-3.1687;-.4397,-1.1459,2.1411;1.5025,1.9778,-1.4797;1.3468,1.9433,-.5111;-2.7013,2.0597,-.6423;-2.112,1.5773,-1.2435;-.0347,-2.5429,3.0159;.2399,-3.1422,2.3129;-3.0995,.4018,1.4355;-3.2384,.9795,2.1927;-3.0052,1.015,.6639;-.9527,3.8543,.5106;-.308,3.2002,.8452;-.5299,4.2148,-.2758;.8578,1.8669,1.1759;.3854,1.0295,1.3767;1.5604,1.9446,1.8303; 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 2203 GEPOL Volume 1387.1606 GEPOL Surface-area 1048.2294 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60245807 1066.78214027 -2077.38459834 -3525.87282476 1448.48822643 -0.08932386 -2014.94304162 1004.34058355 2.00623481 61.000038616491 61.000038616491 122.000077232981 -64.267757779205 -5.532410522154 -69.800168301359 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 -681.5585 -681.5261 -681.5202 -531.0988 -530.7072 -530.6585 -530.5119 -530.4846 -530.2917 -530.1401 -530.1384 -529.8945 -192.1563 -35.6024 -34.3126 -34.2402 -31.4538 -30.7646 -30.6549 -30.5199 -30.3154 -30.1763 -29.9703 -29.8175 -29.5805 -17.6426 -17.2499 -16.5862 -16.4741 -16.2654 -16.2064 -16.0960 -15.9445 -15.8992 -15.8508 -15.7332 -15.2169 -14.9507 -13.6976 -13.3846 -13.0768 -12.9161 -12.7819 -12.6589 -12.5402 -12.3866 -12.1756 -12.0785 -11.9916 -11.8474 -11.5875 -11.4380 -11.1707 -10.5695 -10.4638 -10.4032 -10.3069 -10.1635 -10.0658 -9.9748 -9.8268 2.7083 3.5505 4.2232 4.3221 4.8645 5.0165 5.7819 6.2621 6.4892 6.7860 7.1937 7.7236 7.9012 8.2780 8.4034 9.0420 9.2284 9.3262 9.6422 9.8839 10.2954 10.6285 11.4058 13.1021 13.8090 15.0149 21.5374 22.0226 22.8988 23.0247 23.3013 23.5133 23.5462 23.9968 24.4565 24.7813 25.0299 25.2594 25.4750 26.0999 26.4667 26.5118 26.7212 26.7797 27.2562 27.5747 27.8366 28.0491 28.4289 28.9266 29.1330 29.4472 29.8694 30.0985 30.5579 30.8620 30.9953 31.2078 31.8583 32.0039 32.2217 32.3297 32.4270 32.5872 32.6746 32.7840 33.0122 33.1000 33.4581 33.8453 33.9047 34.4081 34.7392 35.0568 35.2434 35.6604 35.9110 36.0552 36.6219 36.8165 37.1404 37.3209 37.7502 38.3689 38.9394 39.3353 40.8651 42.1262 45.2428 45.9142 46.0035 47.1834 47.4699 47.6038 47.7084 47.9492 47.9916 48.0667 48.1549 48.3043 48.3262 48.3354 48.3993 48.4236 48.4857 48.5650 48.6129 48.7336 48.8076 48.8658 48.9705 48.9972 49.1391 49.1619 49.2047 49.4171 50.2867 51.0004 51.7162 52.0561 52.2944 52.4515 53.1038 53.3223 53.5851 54.1590 54.3563 55.2623 55.6359 56.8150 60.2848 64.8733 66.6193 67.2502 67.7132 68.2937 68.8981 69.3570 69.6655 69.7282 70.0847 70.4172 72.4785 73.1571 73.7182 73.8500 74.6315 74.8140 75.1389 75.4831 76.2422 76.9166 80.4539 82.2588 87.9262 88.8740 88.9827 270.2191 687.8983 688.9611 689.3135 691.6438 694.2053 695.4725 695.9772 697.0911 699.0871 890.6467 891.1453 899.1931 -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 0.697788 -0.396907 -0.398233 -0.402447 -0.821744 0.531415 0.524959 0.451527 0.466401 0.475589 -0.893731 0.482058 -0.943539 0.482829 0.481436 0.483995 -0.908081 0.470607 -0.938710 0.453411 -0.866227 0.473407 -0.914139 0.461887 0.464787 -0.908173 0.464762 0.459328 -0.893457 0.483802 0.475399 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 4.3022 9.3969 9.3982 9.4024 8.8217 0.4686 0.4750 0.5485 0.5336 0.5244 8.8937 0.5179 8.9435 0.5172 0.5186 0.5160 8.9081 0.5294 8.9387 0.5466 8.8662 0.5266 8.9141 0.5381 0.5352 8.9082 0.5352 0.5407 8.8935 0.5162 0.5246 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 0.6978 -0.3969 -0.3982 -0.4024 -0.8217 0.5314 0.5250 0.4515 0.4664 0.4756 -0.8937 0.4821 -0.9435 0.4828 0.4814 0.4840 -0.9081 0.4706 -0.9387 0.4534 -0.8662 0.4734 -0.9141 0.4619 0.4648 -0.9082 0.4648 0.4593 -0.8935 0.4838 0.4754 3.6782 1.0008 0.9991 0.9983 1.8114 0.7333 0.7468 0.8235 0.7697 0.7581 1.7137 0.7916 1.6654 0.7946 0.7544 0.7913 1.6474 0.8005 1.6048 0.8103 1.6947 0.7656 1.6372 0.7710 0.8116 1.6364 0.8055 0.7737 1.7020 0.7852 0.7596 3.6782 1.0008 0.9991 0.9983 1.8114 0.7333 0.7468 0.8235 0.7697 0.7581 1.7137 0.7916 1.6654 0.7946 0.7544 0.7913 1.6474 0.8005 1.6048 0.8103 1.6947 0.7656 1.6372 0.7710 0.8116 1.6364 0.8055 0.7737 1.7020 0.7852 0.7596 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9652 0.9557 0.9556 0.7494 0.4822 0.5244 0.2470 0.2143 0.6715 0.1522 0.7644 0.7597 0.6052 0.7510 0.1824 0.5946 0.6239 0.1323 0.1950 0.1639 0.6612 0.1354 0.7154 0.1728 0.7527 0.7715 0.6390 0.6804 0.7737 0.1231 0.6472 0.7574 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 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 25 26 25 27 26 28 28 29 28 30 -0.013143200 -1010.511805871119 -12.66021 13.78791 1.12770 22.29899 -20.25888 2.04012 10.19512 -8.35561 1.83951 2.96944 7.54772 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:1.1534,-2.0459,-.9253;1.3964,-2.1863,-2.2829;1.0423,-3.2889,-.3074;2.168,-1.3103,-.3178;-.1718,-1.3497,-.7685;-.371,-.9807,.1929;-.3596,-.5824,-1.4188;-2.1299,2.7459,-.2316;2.214,1.3404,-1.6384;.7894,-2.3322,3.4899;-.6729,.6762,-2.2105;.1402,1.2225,-2.029;-.611,-.4155,1.4913;-1.5731,-.15,1.5427;-.6915,.5255,-3.1624;-.4466,-1.1451,2.1379;1.512,1.9807,-1.4833;1.3583,1.9445,-.5146;-2.7102,2.0714,-.6452;-2.1184,1.5866,-1.2416;-.0279,-2.5382,3.0228;.2499,-3.1417,2.3245;-3.1045,.4086,1.4313;-3.2357,.9847,2.1912;-3.0125,1.0239,.6614;-.965,3.8558,.5231;-.3178,3.2007,.849;-.5395,4.2337,-.2541;.8623,1.8611,1.1697;.3872,1.025,1.3682;1.5492,1.9452,1.8405; 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 1065.1850423549 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 1.989e-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:1.1534,-2.0459,-.9253;1.3964,-2.1863,-2.2829;1.0423,-3.2889,-.3074;2.168,-1.3103,-.3178;-.1718,-1.3497,-.7685;-.371,-.9807,.1929;-.3596,-.5824,-1.4188;-2.1299,2.7459,-.2316;2.214,1.3404,-1.6384;.7894,-2.3322,3.4899;-.6729,.6762,-2.2105;.1402,1.2225,-2.029;-.611,-.4155,1.4913;-1.5731,-.15,1.5427;-.6915,.5255,-3.1624;-.4466,-1.1451,2.1379;1.512,1.9807,-1.4833;1.3583,1.9445,-.5146;-2.7102,2.0714,-.6452;-2.1184,1.5866,-1.2416;-.0279,-2.5382,3.0228;.2499,-3.1417,2.3245;-3.1045,.4086,1.4313;-3.2357,.9847,2.1912;-3.0125,1.0239,.6614;-.965,3.8558,.5231;-.3178,3.2007,.849;-.5395,4.2337,-.2541;.8623,1.8611,1.1697;.3872,1.025,1.3682;1.5492,1.9452,1.8405; 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 2199 GEPOL Volume 1388.0747 GEPOL Surface-area 1049.7327 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60216640 1065.18504235 -2075.78720876 -3522.69082977 1446.90362101 -0.08957924 -2014.93882355 1004.33665714 2.00623846 61.000034243789 61.000034243789 122.000068487578 -64.267144595101 -5.532000957270 -69.799145552371 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 -681.5590 -681.5194 -681.5156 -531.1048 -530.7120 -530.6541 -530.5092 -530.4846 -530.2889 -530.1500 -530.1423 -529.8974 -192.1588 -35.5957 -34.3096 -34.2300 -31.4603 -30.7591 -30.6517 -30.5158 -30.3158 -30.1829 -29.9718 -29.8229 -29.5840 -17.6550 -17.2552 -16.5783 -16.4652 -16.2561 -16.1951 -16.0881 -15.9479 -15.8985 -15.8517 -15.7338 -15.2119 -14.9460 -13.6860 -13.3786 -13.0724 -12.9106 -12.7773 -12.6572 -12.5371 -12.3863 -12.1752 -12.0819 -12.0035 -11.8468 -11.5966 -11.4345 -11.1689 -10.5716 -10.4608 -10.4054 -10.3057 -10.1640 -10.0672 -9.9817 -9.8284 2.7044 3.5484 4.2143 4.3192 4.8574 5.0118 5.7808 6.2557 6.4702 6.7826 7.1938 7.7127 7.8831 8.2565 8.3829 9.0211 9.2133 9.3067 9.6245 9.8654 10.2829 10.6287 11.4210 13.0878 13.8077 15.0051 21.5381 22.0292 22.9216 23.0242 23.3009 23.5096 23.5521 23.9893 24.4607 24.7801 25.0432 25.2721 25.4793 26.1001 26.4844 26.5121 26.7284 26.7866 27.2670 27.5626 27.8339 28.0419 28.4176 28.9183 29.1299 29.4478 29.8512 30.0975 30.5632 30.8562 30.9880 31.2106 31.8340 32.0019 32.2043 32.2845 32.4045 32.5780 32.6678 32.7720 32.9972 33.0788 33.4366 33.8272 33.8923 34.3784 34.7390 35.0291 35.2382 35.6424 35.9086 36.0434 36.6016 36.7988 37.1262 37.3157 37.7364 38.3423 38.9255 39.3250 40.8553 42.1473 45.2334 45.9170 46.0209 47.1750 47.4656 47.6006 47.7062 47.9462 47.9931 48.0688 48.1533 48.3002 48.3260 48.3409 48.3969 48.4192 48.4788 48.5591 48.6170 48.7268 48.8034 48.8661 48.9676 48.9938 49.1119 49.1398 49.1771 49.4142 50.2775 51.0238 51.7174 52.0790 52.2966 52.4280 53.0489 53.3260 53.5846 54.1477 54.3608 55.2196 55.6297 56.7900 60.3083 64.8678 66.5750 67.2164 67.6440 68.2909 68.8742 69.3162 69.6439 69.6980 70.0689 70.3935 72.4683 73.1207 73.6811 73.7942 74.5891 74.7722 75.1048 75.4256 76.1907 76.8961 80.4697 82.2396 87.8860 88.8695 88.9662 270.2137 687.8821 688.9268 689.2899 691.6074 694.1531 695.4415 695.9427 697.0548 699.0464 890.6309 891.1248 899.1593 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 0.698541 -0.396688 -0.399566 -0.402553 -0.820963 0.531635 0.525053 0.451878 0.466169 0.475342 -0.893223 0.481594 -0.943243 0.482806 0.481314 0.483670 -0.908101 0.470485 -0.938283 0.452907 -0.866330 0.473234 -0.913963 0.461899 0.464592 -0.907292 0.464139 0.459683 -0.893177 0.483323 0.475119 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 4.3015 9.3967 9.3996 9.4026 8.8210 0.4684 0.4749 0.5481 0.5338 0.5247 8.8932 0.5184 8.9432 0.5172 0.5187 0.5163 8.9081 0.5295 8.9383 0.5471 8.8663 0.5268 8.9140 0.5381 0.5354 8.9073 0.5359 0.5403 8.8932 0.5167 0.5249 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 0.6985 -0.3967 -0.3996 -0.4026 -0.8210 0.5316 0.5251 0.4519 0.4662 0.4753 -0.8932 0.4816 -0.9432 0.4828 0.4813 0.4837 -0.9081 0.4705 -0.9383 0.4529 -0.8663 0.4732 -0.9140 0.4619 0.4646 -0.9073 0.4641 0.4597 -0.8932 0.4833 0.4751 3.6772 1.0010 0.9973 0.9981 1.8122 0.7333 0.7467 0.8231 0.7698 0.7583 1.7139 0.7922 1.6655 0.7947 0.7544 0.7916 1.6471 0.8005 1.6052 0.8106 1.6941 0.7656 1.6373 0.7710 0.8118 1.6373 0.8060 0.7733 1.7017 0.7856 0.7598 3.6772 1.0010 0.9973 0.9981 1.8122 0.7333 0.7467 0.8231 0.7698 0.7583 1.7139 0.7922 1.6655 0.7947 0.7544 0.7916 1.6471 0.8005 1.6052 0.8106 1.6941 0.7656 1.6373 0.7710 0.8118 1.6373 0.8060 0.7733 1.7017 0.7856 0.7598 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9655 0.9541 0.9558 0.7501 0.4824 0.5244 0.2466 0.2142 0.6712 0.1521 0.7647 0.7600 0.6066 0.7512 0.1817 0.5949 0.6252 0.1317 0.1948 0.1628 0.6619 0.1350 0.7166 0.1727 0.7531 0.7715 0.6393 0.6819 0.7735 0.1221 0.6483 0.7577 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 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 25 26 25 27 26 28 28 29 28 30 -0.013096987 -1010.511807092582 -12.69270 13.80595 1.11325 22.46173 -20.36716 2.09457 10.25269 -8.39757 1.85512 3.01131 7.65415 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:1.1543,-2.0492,-.9242;1.3979,-2.1923,-2.2811;1.0409,-3.2899,-.3036;2.1697,-1.3138,-.3184;-.1702,-1.3511,-.7698;-.3703,-.9821,.1914;-.3576,-.5834,-1.42;-2.132,2.7481,-.2304;2.2148,1.339,-1.641;.7915,-2.3283,3.489;-.6724,.6764,-2.21;.1402,1.2233,-2.0289;-.6119,-.4168,1.4893;-1.5737,-.1506,1.5407;-.6924,.5262,-3.162;-.4477,-1.1454,2.1373;1.5138,1.9803,-1.4848;1.3604,1.9436,-.5159;-2.7119,2.0745,-.6462;-2.1189,1.5896,-1.2413;-.0257,-2.5371,3.0234;.2521,-3.1401,2.3249;-3.1048,.4103,1.4299;-3.2349,.9862,2.1901;-3.0132,1.0259,.6601;-.9675,3.8551,.5284;-.3189,3.2004,.8515;-.5431,4.2383,-.2463;.861,1.8607,1.1689;.3871,1.0234,1.3648;1.5468,1.9444,1.8393; 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 1065.0238659663 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 1.988e-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 0.022 sec Total time needed 0.039 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:1.1543,-2.0492,-.9242;1.3979,-2.1923,-2.2811;1.0409,-3.2899,-.3036;2.1697,-1.3138,-.3184;-.1702,-1.3511,-.7698;-.3703,-.9821,.1914;-.3576,-.5834,-1.42;-2.132,2.7481,-.2304;2.2148,1.339,-1.641;.7915,-2.3283,3.489;-.6724,.6764,-2.21;.1402,1.2233,-2.0289;-.6119,-.4168,1.4893;-1.5737,-.1506,1.5407;-.6924,.5262,-3.162;-.4477,-1.1454,2.1373;1.5138,1.9803,-1.4848;1.3604,1.9436,-.5159;-2.7119,2.0745,-.6462;-2.1189,1.5896,-1.2413;-.0257,-2.5371,3.0234;.2521,-3.1401,2.3249;-3.1048,.4103,1.4299;-3.2349,.9862,2.1901;-3.0132,1.0259,.6601;-.9675,3.8551,.5284;-.3189,3.2004,.8515;-.5431,4.2383,-.2463;.861,1.8607,1.1689;.3871,1.0234,1.3648;1.5468,1.9444,1.8393; 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 2200 GEPOL Volume 1388.0568 GEPOL Surface-area 1049.6332 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60218534 1065.02386597 -2075.62605130 -3522.36194456 1446.73589325 -0.08957702 -2014.94372572 1004.34154038 2.00623358 61.000031918066 61.000031918066 122.000063836132 -64.267618953505 -5.532023492356 -69.799642445861 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 -681.5578 -681.5188 -681.5156 -531.1107 -530.7087 -530.6511 -530.5111 -530.4903 -530.2820 -530.1522 -530.1436 -529.8943 -192.1550 -35.5993 -34.3109 -34.2326 -31.4604 -30.7598 -30.6528 -30.5188 -30.3171 -30.1852 -29.9715 -29.8262 -29.5841 -17.6580 -17.2542 -16.5817 -16.4664 -16.2631 -16.1987 -16.0866 -15.9509 -15.8993 -15.8562 -15.7326 -15.2140 -14.9483 -13.6860 -13.3755 -13.0720 -12.9103 -12.7780 -12.6560 -12.5367 -12.3845 -12.1762 -12.0816 -12.0057 -11.8477 -11.5976 -11.4341 -11.1687 -10.5724 -10.4611 -10.4080 -10.3074 -10.1613 -10.0677 -9.9829 -9.8278 2.7049 3.5497 4.2143 4.3200 4.8593 5.0145 5.7827 6.2563 6.4673 6.7840 7.1949 7.7145 7.8827 8.2561 8.3873 9.0154 9.2127 9.3064 9.6220 9.8606 10.2809 10.6308 11.4236 13.0941 13.8160 15.0165 21.5405 22.0327 22.9289 23.0274 23.3015 23.5118 23.5559 23.9859 24.4644 24.7812 25.0449 25.2752 25.4794 26.1014 26.4854 26.5123 26.7301 26.7892 27.2679 27.5577 27.8297 28.0390 28.4153 28.9120 29.1283 29.4462 29.8479 30.1032 30.5598 30.8579 30.9857 31.2086 31.8328 32.0011 32.1965 32.2791 32.3997 32.5797 32.6659 32.7721 32.9958 33.0812 33.4300 33.8224 33.8929 34.3758 34.7398 35.0252 35.2390 35.6381 35.9136 36.0420 36.5999 36.7966 37.1365 37.3146 37.7347 38.3533 38.9318 39.3303 40.8587 42.1509 45.2394 45.9385 46.0306 47.1768 47.4666 47.6000 47.7080 47.9480 47.9948 48.0694 48.1521 48.2971 48.3254 48.3391 48.3969 48.4183 48.4767 48.5594 48.6186 48.7257 48.8025 48.8683 48.9681 48.9963 49.1168 49.1484 49.1759 49.4144 50.2782 51.0258 51.7151 52.0821 52.2995 52.4241 53.0413 53.3194 53.5876 54.1474 54.3615 55.2203 55.6305 56.7925 60.3160 64.8703 66.5849 67.2354 67.6615 68.2865 68.8707 69.3174 69.6462 69.7028 70.0758 70.3884 72.4767 73.1250 73.6791 73.7965 74.5896 74.7680 75.1015 75.4097 76.1805 76.8915 80.4643 82.2455 87.8978 88.8872 88.9788 270.2315 687.8829 688.9248 689.2905 691.5998 694.1533 695.4334 695.9373 697.0446 699.0363 890.6445 891.1345 899.1711 -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 0.698003 -0.396559 -0.399157 -0.402396 -0.821056 0.531703 0.525049 0.451908 0.466136 0.475310 -0.893177 0.481525 -0.943275 0.482821 0.481291 0.483666 -0.907987 0.470453 -0.938192 0.452845 -0.866304 0.473181 -0.913967 0.461902 0.464555 -0.907375 0.464194 0.459667 -0.893112 0.483321 0.475027 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 4.3020 9.3966 9.3992 9.4024 8.8211 0.4683 0.4750 0.5481 0.5339 0.5247 8.8932 0.5185 8.9433 0.5172 0.5187 0.5163 8.9080 0.5295 8.9382 0.5472 8.8663 0.5268 8.9140 0.5381 0.5354 8.9074 0.5358 0.5403 8.8931 0.5167 0.5250 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 0.6980 -0.3966 -0.3992 -0.4024 -0.8211 0.5317 0.5250 0.4519 0.4661 0.4753 -0.8932 0.4815 -0.9433 0.4828 0.4813 0.4837 -0.9080 0.4705 -0.9382 0.4528 -0.8663 0.4732 -0.9140 0.4619 0.4646 -0.9074 0.4642 0.4597 -0.8931 0.4833 0.4750 3.6778 1.0011 0.9978 0.9983 1.8120 0.7332 0.7468 0.8231 0.7698 0.7583 1.7138 0.7923 1.6653 0.7947 0.7544 0.7916 1.6472 0.8005 1.6053 0.8106 1.6941 0.7657 1.6373 0.7710 0.8119 1.6372 0.8059 0.7733 1.7018 0.7856 0.7599 3.6778 1.0011 0.9978 0.9983 1.8120 0.7332 0.7468 0.8231 0.7698 0.7583 1.7138 0.7923 1.6653 0.7947 0.7544 0.7916 1.6472 0.8005 1.6053 0.8106 1.6941 0.7657 1.6373 0.7710 0.8119 1.6372 0.8059 0.7733 1.7018 0.7856 0.7599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9657 0.9545 0.9561 0.7500 0.4824 0.5244 0.2464 0.2142 0.6712 0.1521 0.7648 0.7600 0.6067 0.7512 0.1817 0.5950 0.6252 0.1316 0.1947 0.1628 0.6621 0.1348 0.7168 0.1727 0.7530 0.7715 0.6394 0.6818 0.7736 0.1222 0.6484 0.7578 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 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 25 26 25 27 26 28 28 29 28 30 -0.013091429 -1010.511849203909 -12.69892 13.81246 1.11354 22.49660 -20.39284 2.10376 10.23844 -8.38790 1.85054 3.01501 7.66354 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:1.1541,-2.0475,-.9188;1.4039,-2.1903,-2.2741;1.0399,-3.2848,-.2973;2.1653,-1.3093,-.3117;-.1728,-1.351,-.7717;-.3711,-.9821,.1905;-.3607,-.5819,-1.4209;-2.1296,2.7492,-.2296;2.2138,1.3361,-1.644;.7919,-2.3305,3.4878;-.6734,.6778,-2.2131;.1426,1.2198,-2.033;-.6098,-.4177,1.4879;-1.5715,-.1526,1.5408;-.6957,.523,-3.1642;-.4447,-1.1463,2.1366;1.5122,1.9766,-1.4874;1.3581,1.9405,-.5184;-2.7092,2.0756,-.6454;-2.1168,1.5925,-1.2428;-.0239,-2.5355,3.0195;.2512,-3.137,2.3189;-3.1019,.4108,1.4293;-3.2348,.9871,2.1886;-3.009,1.0258,.6591;-.9648,3.8545,.5355;-.3182,3.1983,.8599;-.5432,4.2322,-.2415;.8552,1.8623,1.1678;.3816,1.0254,1.3645;1.5448,1.945,1.8321; 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 1065.7321879072 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 1.983e-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:1.1541,-2.0475,-.9188;1.4039,-2.1903,-2.2741;1.0399,-3.2848,-.2973;2.1653,-1.3093,-.3117;-.1728,-1.351,-.7717;-.3711,-.9821,.1905;-.3607,-.5819,-1.4209;-2.1296,2.7492,-.2296;2.2138,1.3361,-1.644;.7919,-2.3305,3.4878;-.6734,.6778,-2.2131;.1426,1.2198,-2.033;-.6098,-.4177,1.4879;-1.5715,-.1526,1.5408;-.6957,.523,-3.1642;-.4447,-1.1463,2.1366;1.5122,1.9766,-1.4874;1.3581,1.9405,-.5184;-2.7092,2.0756,-.6454;-2.1168,1.5925,-1.2428;-.0239,-2.5355,3.0195;.2512,-3.137,2.3189;-3.1019,.4108,1.4293;-3.2348,.9871,2.1886;-3.009,1.0258,.6591;-.9648,3.8545,.5355;-.3182,3.1983,.8599;-.5432,4.2322,-.2415;.8552,1.8623,1.1678;.3816,1.0254,1.3645;1.5448,1.945,1.8321; 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 2202 GEPOL Volume 1387.4915 GEPOL Surface-area 1048.5596 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60229030 1065.73218791 -2076.33447821 -3523.77371588 1447.43923767 -0.08933259 -2014.96197957 1004.35968927 2.00621550 61.000032474776 61.000032474776 122.000064949551 -64.269995981680 -5.532405892640 -69.802401874320 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 -681.5496 -681.5331 -681.5143 -531.0974 -530.7047 -530.6539 -530.5047 -530.4858 -530.2931 -530.1393 -530.1344 -529.9002 -192.1431 -35.6127 -34.3164 -34.2455 -31.4507 -30.7649 -30.6566 -30.5252 -30.3171 -30.1853 -29.9735 -29.8250 -29.5848 -17.6532 -17.2418 -16.5901 -16.4741 -16.2750 -16.2165 -16.0939 -15.9545 -15.9013 -15.8638 -15.7353 -15.2227 -14.9564 -13.6910 -13.3765 -13.0727 -12.9130 -12.7838 -12.6549 -12.5398 -12.3853 -12.1776 -12.0783 -11.9993 -11.8509 -11.5909 -11.4354 -11.1661 -10.5686 -10.4634 -10.4056 -10.3090 -10.1667 -10.0644 -9.9798 -9.8293 2.7104 3.5541 4.2198 4.3245 4.8720 5.0210 5.7875 6.2646 6.4738 6.7914 7.1992 7.7208 7.9007 8.2683 8.4019 9.0213 9.2273 9.3132 9.6364 9.8707 10.2876 10.6360 11.4179 13.1173 13.8369 15.0516 21.5421 22.0348 22.9280 23.0317 23.3079 23.5212 23.5552 23.9862 24.4688 24.7842 25.0434 25.2732 25.4779 26.1028 26.4771 26.5153 26.7278 26.7907 27.2626 27.5488 27.8268 28.0389 28.4135 28.9066 29.1261 29.4460 29.8545 30.1198 30.5544 30.8610 30.9853 31.2112 31.8419 32.0027 32.1993 32.2948 32.4031 32.5855 32.6730 32.7741 33.0044 33.0947 33.4314 33.8222 33.9016 34.3865 34.7419 35.0335 35.2444 35.6424 35.9192 36.0492 36.6106 36.8016 37.1608 37.3194 37.7432 38.3858 38.9598 39.3350 40.8639 42.1624 45.2545 45.9859 46.0514 47.1883 47.4747 47.6046 47.7171 47.9516 48.0018 48.0671 48.1508 48.2988 48.3220 48.3347 48.3976 48.4227 48.4786 48.5631 48.6178 48.7246 48.8053 48.8684 48.9687 49.0009 49.1495 49.1841 49.2013 49.4153 50.2747 51.0181 51.7016 52.0722 52.3015 52.4369 53.0620 53.2990 53.5917 54.1524 54.3623 55.2392 55.6377 56.8214 60.3144 64.8824 66.6293 67.3047 67.7346 68.2948 68.8796 69.3382 69.6574 69.7230 70.1087 70.3918 72.5061 73.1668 73.6797 73.8627 74.6338 74.8035 75.1123 75.4452 76.1976 76.8924 80.4492 82.2717 87.9452 88.9277 89.0306 270.2753 687.8979 688.9387 689.2991 691.6137 694.1952 695.4486 695.9443 697.0589 699.0620 890.6849 891.1735 899.2176 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 0.695781 -0.396296 -0.396979 -0.401866 -0.821450 0.531638 0.524579 0.451831 0.466363 0.475484 -0.893348 0.481711 -0.943435 0.482894 0.481239 0.483917 -0.907781 0.470416 -0.938060 0.452874 -0.866362 0.473304 -0.914115 0.461830 0.464534 -0.908078 0.464393 0.459452 -0.893076 0.483559 0.475048 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 4.3042 9.3963 9.3970 9.4019 8.8215 0.4684 0.4754 0.5482 0.5336 0.5245 8.8933 0.5183 8.9434 0.5171 0.5188 0.5161 8.9078 0.5296 8.9381 0.5471 8.8664 0.5267 8.9141 0.5382 0.5355 8.9081 0.5356 0.5405 8.8931 0.5164 0.5250 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 0.6958 -0.3963 -0.3970 -0.4019 -0.8215 0.5316 0.5246 0.4518 0.4664 0.4755 -0.8933 0.4817 -0.9434 0.4829 0.4812 0.4839 -0.9078 0.4704 -0.9381 0.4529 -0.8664 0.4733 -0.9141 0.4618 0.4645 -0.9081 0.4644 0.4595 -0.8931 0.4836 0.4750 3.6806 1.0012 1.0006 0.9988 1.8116 0.7330 0.7473 0.8232 0.7696 0.7582 1.7136 0.7921 1.6653 0.7946 0.7545 0.7913 1.6476 0.8005 1.6055 0.8106 1.6942 0.7658 1.6370 0.7710 0.8119 1.6363 0.8060 0.7735 1.7022 0.7855 0.7598 3.6806 1.0012 1.0006 0.9988 1.8116 0.7330 0.7473 0.8232 0.7696 0.7582 1.7136 0.7921 1.6653 0.7946 0.7545 0.7913 1.6476 0.8005 1.6055 0.8106 1.6942 0.7658 1.6370 0.7710 0.8119 1.6363 0.8060 0.7735 1.7022 0.7855 0.7598 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9660 0.9570 0.9567 0.7492 0.4824 0.5247 0.2464 0.2145 0.6713 0.1520 0.7645 0.7598 0.6061 0.7512 0.1820 0.5951 0.6244 0.1320 0.1945 0.1633 0.6623 0.1346 0.7166 0.1728 0.7526 0.7715 0.6393 0.6808 0.7737 0.1233 0.6478 0.7577 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 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 25 26 25 27 26 28 28 29 28 30 -0.013107629 -1010.511819100636 -12.70224 13.81811 1.11587 22.45727 -20.38357 2.07370 10.17943 -8.34073 1.83870 2.98768 7.59409 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:1.1552,-2.0511,-.919;1.4038,-2.1972,-2.2743;1.0399,-3.2868,-.2948;2.168,-1.3131,-.3139;-.1709,-1.3529,-.7727;-.3706,-.9842,.1891;-.3587,-.5837,-1.4217;-2.1315,2.7518,-.2289;2.216,1.3341,-1.6467;.7947,-2.3244,3.4872;-.6729,.6771,-2.212;.1431,1.2194,-2.0332;-.6113,-.4189,1.4856;-1.5728,-.153,1.538;-.6972,.5237,-3.1632;-.4463,-1.1466,2.1351;1.5152,1.9755,-1.49;1.3616,1.9401,-.5211;-2.7111,2.0794,-.6468;-2.1177,1.5955,-1.2426;-.0214,-2.5334,3.0208;.2542,-3.1366,2.3218;-3.1029,.4131,1.4273;-3.2332,.9887,2.1877;-3.0104,1.029,.6579;-.9684,3.8533,.5423;-.3205,3.196,.8624;-.5459,4.2398,-.2306;.8558,1.86,1.1641;.3805,1.0241,1.3614;1.539,1.947,1.8358; 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 1065.4369745039 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 1.983e-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:1.1552,-2.0511,-.919;1.4038,-2.1972,-2.2743;1.0399,-3.2868,-.2948;2.168,-1.3131,-.3139;-.1709,-1.3529,-.7727;-.3706,-.9842,.1891;-.3587,-.5837,-1.4217;-2.1315,2.7518,-.2289;2.216,1.3341,-1.6467;.7947,-2.3244,3.4872;-.6729,.6771,-2.212;.1431,1.2194,-2.0332;-.6113,-.4189,1.4856;-1.5728,-.153,1.538;-.6972,.5237,-3.1632;-.4463,-1.1466,2.1351;1.5152,1.9755,-1.49;1.3616,1.9401,-.5211;-2.7111,2.0794,-.6468;-2.1177,1.5955,-1.2426;-.0214,-2.5334,3.0208;.2542,-3.1366,2.3218;-3.1029,.4131,1.4273;-3.2332,.9887,2.1877;-3.0104,1.029,.6579;-.9684,3.8533,.5423;-.3205,3.196,.8624;-.5459,4.2398,-.2306;.8558,1.86,1.1641;.3805,1.0241,1.3614;1.539,1.947,1.8358; 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 2202 GEPOL Volume 1387.6794 GEPOL Surface-area 1048.7117 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60225133 1065.43697450 -2076.03922583 -3523.18959003 1447.15036419 -0.08940395 -2014.95439907 1004.35214774 2.00622302 61.000028765135 61.000028765135 122.000057530269 -64.269265193321 -5.532312251214 -69.801577444535 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 -681.5487 -681.5289 -681.5128 -531.1001 -530.7042 -530.6510 -530.5019 -530.4872 -530.2904 -530.1398 -530.1326 -529.8989 -192.1413 -35.6111 -34.3152 -34.2439 -31.4510 -30.7629 -30.6533 -30.5214 -30.3153 -30.1818 -29.9724 -29.8231 -29.5840 -17.6550 -17.2411 -16.5879 -16.4727 -16.2688 -16.2151 -16.0923 -15.9550 -15.8996 -15.8612 -15.7349 -15.2214 -14.9559 -13.6878 -13.3749 -13.0687 -12.9112 -12.7827 -12.6534 -12.5382 -12.3827 -12.1767 -12.0782 -12.0011 -11.8505 -11.5907 -11.4346 -11.1654 -10.5683 -10.4616 -10.4038 -10.3079 -10.1654 -10.0636 -9.9775 -9.8291 2.7101 3.5545 4.2164 4.3241 4.8700 5.0184 5.7882 6.2632 6.4678 6.7906 7.1993 7.7200 7.8970 8.2653 8.3998 9.0173 9.2250 9.3121 9.6355 9.8684 10.2855 10.6363 11.4177 13.1170 13.8381 15.0511 21.5432 22.0371 22.9375 23.0325 23.3064 23.5192 23.5588 23.9823 24.4696 24.7845 25.0456 25.2761 25.4775 26.1028 26.4799 26.5154 26.7300 26.7882 27.2612 27.5429 27.8252 28.0362 28.4096 28.9028 29.1258 29.4460 29.8516 30.1261 30.5555 30.8605 30.9829 31.2136 31.8389 32.0050 32.1875 32.2844 32.3986 32.5848 32.6715 32.7715 33.0028 33.0852 33.4244 33.8172 33.9031 34.3814 34.7431 35.0256 35.2434 35.6386 35.9222 36.0490 36.6059 36.7990 37.1610 37.3182 37.7404 38.3862 38.9586 39.3348 40.8662 42.1687 45.2515 45.9868 46.0586 47.1925 47.4752 47.6050 47.7173 47.9523 48.0024 48.0690 48.1520 48.2998 48.3225 48.3379 48.3987 48.4237 48.4762 48.5620 48.6203 48.7271 48.8048 48.8688 48.9683 49.0002 49.1426 49.1829 49.1997 49.4162 50.2761 51.0223 51.7002 52.0757 52.3027 52.4339 53.0492 53.3008 53.5902 54.1495 54.3655 55.2291 55.6380 56.8160 60.3119 64.8787 66.6217 67.3025 67.7263 68.2911 68.8736 69.3248 69.6498 69.7035 70.1036 70.3862 72.5021 73.1571 73.6834 73.8566 74.6270 74.7916 75.1080 75.4361 76.1897 76.8854 80.4549 82.2665 87.9410 88.9258 89.0344 270.2755 687.8963 688.9329 689.2990 691.6077 694.1976 695.4405 695.9383 697.0517 699.0547 890.6841 891.1737 899.2146 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 0.696089 -0.396380 -0.396902 -0.401890 -0.821647 0.531702 0.524534 0.451875 0.466338 0.475498 -0.893271 0.481632 -0.943474 0.482907 0.481202 0.483918 -0.907740 0.470387 -0.937964 0.452709 -0.866312 0.473272 -0.914090 0.461820 0.464437 -0.908060 0.464253 0.459488 -0.892912 0.483477 0.475106 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 4.3039 9.3964 9.3969 9.4019 8.8216 0.4683 0.4755 0.5481 0.5337 0.5245 8.8933 0.5184 8.9435 0.5171 0.5188 0.5161 8.9077 0.5296 8.9380 0.5473 8.8663 0.5267 8.9141 0.5382 0.5356 8.9081 0.5357 0.5405 8.8929 0.5165 0.5249 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 0.6961 -0.3964 -0.3969 -0.4019 -0.8216 0.5317 0.5245 0.4519 0.4663 0.4755 -0.8933 0.4816 -0.9435 0.4829 0.4812 0.4839 -0.9077 0.4704 -0.9380 0.4527 -0.8663 0.4733 -0.9141 0.4618 0.4644 -0.9081 0.4643 0.4595 -0.8929 0.4835 0.4751 3.6802 1.0011 1.0007 0.9988 1.8113 0.7329 0.7474 0.8232 0.7696 0.7582 1.7136 0.7922 1.6651 0.7946 0.7545 0.7913 1.6476 0.8005 1.6056 0.8107 1.6943 0.7658 1.6370 0.7710 0.8120 1.6363 0.8062 0.7734 1.7025 0.7855 0.7598 3.6802 1.0011 1.0007 0.9988 1.8113 0.7329 0.7474 0.8232 0.7696 0.7582 1.7136 0.7922 1.6651 0.7946 0.7545 0.7913 1.6476 0.8005 1.6056 0.8107 1.6943 0.7658 1.6370 0.7710 0.8120 1.6363 0.8062 0.7734 1.7025 0.7855 0.7598 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9659 0.9571 0.9568 0.7489 0.4824 0.5247 0.2463 0.2145 0.6711 0.1522 0.7646 0.7598 0.6063 0.7513 0.1819 0.5952 0.6244 0.1320 0.1944 0.1634 0.6625 0.1345 0.7169 0.1729 0.7526 0.7715 0.6394 0.6806 0.7737 0.1236 0.6479 0.7577 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 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 25 26 25 27 26 28 28 29 28 30 -0.013098735 -1010.511827121993 -12.71388 13.82622 1.11234 22.50279 -20.41103 2.09177 10.18659 -8.33833 1.84826 3.00480 7.63760 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:1.1552,-2.0511,-.919;1.4038,-2.1972,-2.2743;1.0399,-3.2868,-.2948;2.168,-1.3131,-.3139;-.1709,-1.3529,-.7727;-.3706,-.9842,.1891;-.3587,-.5837,-1.4217;-2.1315,2.7518,-.2289;2.216,1.3341,-1.6467;.7947,-2.3244,3.4872;-.6729,.6771,-2.212;.1431,1.2194,-2.0332;-.6113,-.4189,1.4856;-1.5728,-.153,1.538;-.6972,.5237,-3.1632;-.4463,-1.1466,2.1351;1.5152,1.9755,-1.49;1.3616,1.9401,-.5211;-2.7111,2.0794,-.6468;-2.1177,1.5955,-1.2426;-.0214,-2.5334,3.0208;.2542,-3.1366,2.3218;-3.1029,.4131,1.4273;-3.2332,.9887,2.1877;-3.0104,1.029,.6579;-.9684,3.8533,.5423;-.3205,3.196,.8624;-.5459,4.2398,-.2306;.8558,1.86,1.1641;.3805,1.0241,1.3614;1.539,1.947,1.8358; 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 1065.4369745039 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 1.983e-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 0.014 sec Total time needed 0.031 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:1.1552,-2.0511,-.919;1.4038,-2.1972,-2.2743;1.0399,-3.2868,-.2948;2.168,-1.3131,-.3139;-.1709,-1.3529,-.7727;-.3706,-.9842,.1891;-.3587,-.5837,-1.4217;-2.1315,2.7518,-.2289;2.216,1.3341,-1.6467;.7947,-2.3244,3.4872;-.6729,.6771,-2.212;.1431,1.2194,-2.0332;-.6113,-.4189,1.4856;-1.5728,-.153,1.538;-.6972,.5237,-3.1632;-.4463,-1.1466,2.1351;1.5152,1.9755,-1.49;1.3616,1.9401,-.5211;-2.7111,2.0794,-.6468;-2.1177,1.5955,-1.2426;-.0214,-2.5334,3.0208;.2542,-3.1366,2.3218;-3.1029,.4131,1.4273;-3.2332,.9887,2.1877;-3.0104,1.029,.6579;-.9684,3.8533,.5423;-.3205,3.196,.8624;-.5459,4.2398,-.2306;.8558,1.86,1.1641;.3805,1.0241,1.3614;1.539,1.947,1.8358; 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 2202 GEPOL Volume 1387.6794 GEPOL Surface-area 1048.7117 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60227709 1065.43697450 -2076.03925160 -3523.19107250 1447.15182090 -0.08940444 -2014.95605545 1004.35377835 2.00622141 61.000028769785 61.000028769785 122.000057539570 -64.269311882300 -5.532314108032 -69.801625990331 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 -681.5491 -681.5304 -681.5137 -531.0982 -530.7050 -530.6532 -530.5074 -530.4863 -530.2913 -530.1397 -530.1364 -529.8996 -192.1427 -35.6117 -34.3157 -34.2445 -31.4507 -30.7633 -30.6541 -30.5224 -30.3157 -30.1827 -29.9729 -29.8235 -29.5843 -17.6551 -17.2408 -16.5883 -16.4728 -16.2699 -16.2158 -16.0929 -15.9553 -15.8998 -15.8619 -15.7352 -15.2219 -14.9564 -13.6880 -13.3755 -13.0697 -12.9116 -12.7831 -12.6539 -12.5386 -12.3833 -12.1771 -12.0786 -12.0016 -11.8509 -11.5915 -11.4351 -11.1654 -10.5684 -10.4622 -10.4045 -10.3090 -10.1659 -10.0638 -9.9785 -9.8293 2.7098 3.5543 4.2162 4.3239 4.8695 5.0181 5.7880 6.2630 6.4677 6.7904 7.1992 7.7197 7.8964 8.2650 8.3995 9.0171 9.2248 9.3116 9.6350 9.8684 10.2855 10.6362 11.4173 13.1164 13.8375 15.0505 21.5431 22.0371 22.9373 23.0322 23.3062 23.5188 23.5587 23.9820 24.4693 24.7843 25.0454 25.2758 25.4774 26.1023 26.4793 26.5153 26.7298 26.7875 27.2608 27.5425 27.8248 28.0360 28.4092 28.9025 29.1257 29.4456 29.8513 30.1250 30.5551 30.8601 30.9825 31.2133 31.8384 32.0047 32.1871 32.2840 32.3981 32.5843 32.6712 32.7710 33.0025 33.0845 33.4241 33.8169 33.9027 34.3809 34.7429 35.0253 35.2431 35.6382 35.9216 36.0488 36.6055 36.7988 37.1607 37.3180 37.7402 38.3859 38.9581 39.3347 40.8661 42.1687 45.2512 45.9865 46.0582 47.1919 47.4747 47.6045 47.7173 47.9517 48.0023 48.0687 48.1513 48.2988 48.3221 48.3372 48.3983 48.4232 48.4759 48.5616 48.6198 48.7263 48.8048 48.8683 48.9680 48.9999 49.1424 49.1824 49.1994 49.4161 50.2756 51.0221 51.6999 52.0756 52.3026 52.4335 53.0490 53.3004 53.5895 54.1491 54.3654 55.2286 55.6375 56.8158 60.3116 64.8781 66.6212 67.3018 67.7255 68.2906 68.8735 69.3243 69.6491 69.7027 70.1030 70.3860 72.5015 73.1565 73.6829 73.8561 74.6267 74.7914 75.1079 75.4355 76.1897 76.8855 80.4550 82.2663 87.9404 88.9252 89.0337 270.2743 687.8945 688.9305 689.2980 691.6068 694.1952 695.4388 695.9374 697.0520 699.0559 890.6834 891.1728 899.2138 -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 0.696068 -0.396373 -0.396907 -0.401888 -0.821600 0.531693 0.524520 0.451884 0.466345 0.475514 -0.893277 0.481632 -0.943454 0.482905 0.481206 0.483920 -0.907733 0.470395 -0.937967 0.452705 -0.866349 0.473289 -0.914091 0.461815 0.464437 -0.908123 0.464276 0.459514 -0.892997 0.483512 0.475132 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 4.3039 9.3964 9.3969 9.4019 8.8216 0.4683 0.4755 0.5481 0.5337 0.5245 8.8933 0.5184 8.9435 0.5171 0.5188 0.5161 8.9077 0.5296 8.9380 0.5473 8.8663 0.5267 8.9141 0.5382 0.5356 8.9081 0.5357 0.5405 8.8930 0.5165 0.5249 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 0.6961 -0.3964 -0.3969 -0.4019 -0.8216 0.5317 0.5245 0.4519 0.4663 0.4755 -0.8933 0.4816 -0.9435 0.4829 0.4812 0.4839 -0.9077 0.4704 -0.9380 0.4527 -0.8663 0.4733 -0.9141 0.4618 0.4644 -0.9081 0.4643 0.4595 -0.8930 0.4835 0.4751 3.6803 1.0011 1.0007 0.9988 1.8114 0.7329 0.7474 0.8231 0.7696 0.7582 1.7136 0.7922 1.6652 0.7946 0.7545 0.7913 1.6476 0.8005 1.6056 0.8107 1.6942 0.7658 1.6370 0.7710 0.8120 1.6362 0.8061 0.7734 1.7024 0.7855 0.7598 3.6803 1.0011 1.0007 0.9988 1.8114 0.7329 0.7474 0.8231 0.7696 0.7582 1.7136 0.7922 1.6652 0.7946 0.7545 0.7913 1.6476 0.8005 1.6056 0.8107 1.6942 0.7658 1.6370 0.7710 0.8120 1.6362 0.8061 0.7734 1.7024 0.7855 0.7598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9659 0.9570 0.9568 0.7489 0.4824 0.5248 0.2463 0.2145 0.6711 0.1522 0.7646 0.7598 0.6063 0.7513 0.1819 0.5952 0.6244 0.1320 0.1944 0.1634 0.6626 0.1344 0.7169 0.1729 0.7526 0.7716 0.6394 0.6806 0.7737 0.1237 0.6478 0.7577 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 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 25 26 25 27 26 28 28 29 28 30 -0.013098735 -1010.511852886720 -12.71388 13.82629 1.11241 22.50279 -20.41121 2.09158 10.18659 -8.33844 1.84815 3.00464 7.63718