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:-.7764,-1.8303,-.6866;-2.0302,-1.5935,-1.2306;-.7308,-1.2875,.6189;-.5078,-3.1903,-.6191;.2441,-1.1902,-1.5564;1.2151,-1.3886,-1.294;.1468,-.1219,-1.7587;.7777,.9444,2.6786;-2.4775,1.6726,-.5822;2.399,.2216,1.6122;.065,1.1901,-2.0453;-.8751,1.4711,-1.896;2.6543,-1.6422,-.8867;2.6514,-2.4599,-.3771;.6049,1.6825,-1.3799;2.853,-.9301,-.2322;-2.4789,1.862,-1.5426;-2.9782,1.1342,-1.9274;1.2109,.065,2.7777;.6052,-.5443,2.3424;2.9953,.3837,.8338;3.8703,.5591,1.1958;1.5348,2.4416,-.1616;2.1616,1.7539,.1578;2.0815,3.1668,-.4814;-2.218,1.2352,1.1318;-1.8163,.3594,1.0556;-3.0224,1.099,1.6439;.0448,2.488,2.2654;-.8095,2.1484,1.9452;.5545,2.6371,1.4496; 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 1089.3283926410 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 1.822e-02 Time for diagonalization 0.014 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 0.025 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:-.7764,-1.8303,-.6866;-2.0302,-1.5935,-1.2306;-.7308,-1.2875,.6189;-.5078,-3.1903,-.6191;.2441,-1.1902,-1.5564;1.2151,-1.3886,-1.294;.1468,-.1219,-1.7587;.7777,.9444,2.6786;-2.4775,1.6726,-.5822;2.399,.2216,1.6122;.065,1.1901,-2.0453;-.8751,1.4711,-1.896;2.6543,-1.6422,-.8867;2.6514,-2.4599,-.3771;.6049,1.6825,-1.3799;2.853,-.9301,-.2322;-2.4789,1.862,-1.5426;-2.9782,1.1342,-1.9274;1.2109,.065,2.7777;.6052,-.5443,2.3424;2.9953,.3837,.8338;3.8703,.5591,1.1958;1.5348,2.4416,-.1616;2.1616,1.7539,.1578;2.0815,3.1668,-.4814;-2.218,1.2352,1.1318;-1.8163,.3594,1.0556;-3.0224,1.099,1.6439;.0448,2.488,2.2654;-.8095,2.1484,1.9452;.5545,2.6371,1.4496; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2187 GEPOL Volume 1367.3851 GEPOL Surface-area 1000.9405 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61207857 1089.32839264 -2099.94047121 -3570.79478556 1470.85431435 -0.08590201 -2014.92925338 1004.31717482 2.00626784 60.999966110419 60.999966110419 121.999932220839 -64.263120659519 -5.533769409703 -69.796890069221 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 -681.8317 -681.5710 -681.5454 -530.8752 -530.8077 -530.5440 -530.5004 -530.4876 -530.3716 -530.2620 -530.1724 -529.9435 -192.1986 -35.6726 -34.3735 -34.3269 -31.2699 -30.8014 -30.7259 -30.5672 -30.2375 -30.2227 -30.0192 -29.8450 -29.6570 -17.6349 -17.1682 -16.5544 -16.5033 -16.2897 -16.2718 -16.0888 -16.0736 -15.9914 -15.8234 -15.7074 -15.2933 -14.9855 -13.6060 -13.3954 -13.1156 -13.0401 -12.9245 -12.7367 -12.5123 -12.4061 -12.2476 -12.1664 -12.0630 -11.8655 -11.6107 -11.5389 -11.2985 -10.4905 -10.4217 -10.3450 -10.3027 -10.2067 -10.1117 -10.0783 -9.8534 2.6392 3.5923 4.2179 4.3931 4.9976 5.1523 6.0264 6.2873 6.6976 7.0326 7.5304 7.8077 8.0779 8.3800 8.5142 8.8211 8.9658 9.3206 9.6458 9.8935 10.4726 10.7872 11.7967 12.7530 14.1197 14.9787 21.5532 22.3914 22.7507 22.9150 23.0744 23.3171 23.6706 23.9919 24.3795 24.7868 24.8176 25.1675 25.6481 26.0769 26.2685 26.3634 26.5286 27.0434 27.2085 27.3785 28.0228 28.2110 28.5753 28.8519 29.5718 29.6746 30.0038 30.3889 30.6933 30.9204 30.9688 31.4178 31.5328 31.8795 31.9131 32.0413 32.2358 32.5380 32.5966 32.8369 32.9687 33.1573 33.5406 33.6580 34.0959 34.2885 34.5088 34.9805 35.1866 36.0178 36.1824 36.3139 36.5080 37.1534 37.5517 37.7455 38.6449 39.7102 40.9909 41.3288 42.0728 42.7488 45.1199 46.1964 46.4608 47.2115 47.5321 47.7127 47.7527 47.9201 47.9802 48.0507 48.0925 48.1191 48.1477 48.2503 48.3514 48.4027 48.4463 48.4924 48.5270 48.5467 48.6480 48.7712 48.9434 49.0274 49.1703 49.2707 49.5471 50.0707 50.3577 51.5287 51.7536 52.2482 52.4535 52.6757 53.1959 53.5119 53.5954 54.2200 54.3899 54.7412 55.5973 56.7749 61.0150 66.4744 66.8258 67.0963 67.8191 68.4363 68.5035 69.1233 69.4136 69.7744 69.9172 70.1761 72.2914 72.9240 73.5486 74.0088 74.2214 74.6149 74.8351 75.2986 76.2413 77.2679 81.4817 83.1012 87.9042 88.9542 89.1068 270.4023 687.2961 688.9594 690.9780 693.1932 694.1685 694.7081 696.3132 696.9880 699.2401 890.1296 891.3847 899.1099 -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 0.705111 -0.395872 -0.411550 -0.393745 -0.820115 0.522186 0.531113 0.456348 0.467376 0.477650 -0.946076 0.473872 -0.905014 0.472907 0.476934 0.479868 -0.903129 0.463206 -0.915012 0.453904 -0.895019 0.476623 -0.890245 0.477742 0.474214 -0.868732 0.479287 0.481263 -0.933165 0.455866 0.452204 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 4.2949 9.3959 9.4115 9.3937 8.8201 0.4778 0.4689 0.5437 0.5326 0.5223 8.9461 0.5261 8.9050 0.5271 0.5231 0.5201 8.9031 0.5368 8.9150 0.5461 8.8950 0.5234 8.8902 0.5223 0.5258 8.8687 0.5207 0.5187 8.9332 0.5441 0.5478 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 0.7051 -0.3959 -0.4115 -0.3937 -0.8201 0.5222 0.5311 0.4563 0.4674 0.4777 -0.9461 0.4739 -0.9050 0.4729 0.4769 0.4799 -0.9031 0.4632 -0.9150 0.4539 -0.8950 0.4766 -0.8902 0.4777 0.4742 -0.8687 0.4793 0.4813 -0.9332 0.4559 0.4522 3.6599 1.0019 1.0002 1.0037 1.8077 0.7487 0.7297 0.8210 0.8023 0.7959 1.6237 0.8047 1.6656 0.7621 0.7987 0.7927 1.6520 0.7720 1.6322 0.7927 1.7053 0.7582 1.7052 0.7915 0.7604 1.7286 0.7782 0.7539 1.6129 0.8112 0.8150 3.6599 1.0019 1.0002 1.0037 1.8077 0.7487 0.7297 0.8210 0.8023 0.7959 1.6237 0.8047 1.6656 0.7621 0.7987 0.7927 1.6520 0.7720 1.6322 0.7927 1.7053 0.7582 1.7052 0.7915 0.7604 1.7286 0.7782 0.7539 1.6129 0.8112 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9618 0.8582 0.9714 0.7965 0.5209 0.4318 0.2212 0.2924 0.6558 0.1656 0.6728 0.1286 0.1819 0.6114 0.6260 0.6388 0.1774 0.7601 0.6395 0.1570 0.1506 0.7682 0.7562 0.7562 0.1454 0.6416 0.7587 0.1116 0.6997 0.7534 0.1111 0.7009 0.7038 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 20 23 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013344741 -1010.516643967360 10.98891 -9.28645 1.70245 20.40740 -18.60635 1.80105 6.36218 -4.98542 1.37676 2.83507 7.20616 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:-.7764,-1.8302,-.6862;-2.0307,-1.5955,-1.23;-.7304,-1.2849,.6182;-.5063,-3.1896,-.6163;.2436,-1.1904,-1.557;1.2147,-1.3884,-1.2947;.1464,-.1223,-1.7593;.7761,.9445,2.6778;-2.477,1.6746,-.5827;2.3994,.221,1.6127;.0647,1.19,-2.046;-.8747,1.4722,-1.8953;2.654,-1.6407,-.8876;2.6538,-2.4617,-.3828;.6062,1.6816,-1.3813;2.8507,-.932,-.229;-2.4792,1.8621,-1.5435;-2.9785,1.1334,-1.9267;1.2114,.0663,2.7781;.6054,-.5455,2.3465;2.9949,.3834,.8338;3.8701,.5596,1.1949;1.5344,2.4415,-.1618;2.1606,1.7537,.1586;2.0817,3.1669,-.4801;-2.2185,1.2358,1.1314;-1.8146,.361,1.0551;-3.0231,1.0974,1.6426;.0443,2.4891,2.2658;-.8092,2.1476,1.9456;.555,2.6361,1.4501; 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 1089.3181151022 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 1.822e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 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:-.7764,-1.8302,-.6862;-2.0307,-1.5955,-1.23;-.7304,-1.2849,.6182;-.5063,-3.1896,-.6163;.2436,-1.1904,-1.557;1.2147,-1.3884,-1.2947;.1464,-.1223,-1.7593;.7761,.9445,2.6778;-2.477,1.6746,-.5827;2.3994,.221,1.6127;.0647,1.19,-2.046;-.8747,1.4722,-1.8953;2.654,-1.6407,-.8876;2.6538,-2.4617,-.3828;.6062,1.6816,-1.3813;2.8507,-.932,-.229;-2.4792,1.8621,-1.5435;-2.9785,1.1334,-1.9267;1.2114,.0663,2.7781;.6054,-.5455,2.3465;2.9949,.3834,.8338;3.8701,.5596,1.1949;1.5344,2.4415,-.1618;2.1606,1.7537,.1586;2.0817,3.1669,-.4801;-2.2185,1.2358,1.1314;-1.8146,.361,1.0551;-3.0231,1.0974,1.6426;.0443,2.4891,2.2658;-.8092,2.1476,1.9456;.555,2.6361,1.4501; 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 2186 GEPOL Volume 1367.5127 GEPOL Surface-area 1001.0828 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61205236 1089.31811510 -2099.93016746 -3570.77535940 1470.84519194 -0.08592886 -2014.92846895 1004.31641659 2.00626858 60.999963223233 60.999963223233 121.999926446465 -64.263060742134 -5.533762711236 -69.796823453370 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 -681.8293 -681.5747 -681.5466 -530.8649 -530.8088 -530.5404 -530.5010 -530.4886 -530.3769 -530.2633 -530.1756 -529.9408 -192.1988 -35.6730 -34.3735 -34.3283 -31.2679 -30.8009 -30.7252 -30.5672 -30.2371 -30.2226 -30.0183 -29.8453 -29.6566 -17.6340 -17.1655 -16.5547 -16.5031 -16.2895 -16.2731 -16.0880 -16.0738 -15.9912 -15.8235 -15.7066 -15.2935 -14.9862 -13.6066 -13.3939 -13.1159 -13.0394 -12.9244 -12.7375 -12.5116 -12.4059 -12.2475 -12.1663 -12.0627 -11.8658 -11.6114 -11.5396 -11.2959 -10.4902 -10.4207 -10.3453 -10.3030 -10.2066 -10.1125 -10.0783 -9.8541 2.6393 3.5926 4.2184 4.3910 4.9970 5.1505 6.0278 6.2873 6.6971 7.0311 7.5303 7.8076 8.0760 8.3788 8.5130 8.8209 8.9672 9.3226 9.6497 9.8936 10.4745 10.7868 11.7962 12.7503 14.1207 14.9770 21.5582 22.3923 22.7562 22.9123 23.0763 23.3170 23.6708 23.9925 24.3802 24.7881 24.8161 25.1716 25.6459 26.0771 26.2669 26.3664 26.5268 27.0417 27.2050 27.3773 28.0207 28.2112 28.5774 28.8470 29.5733 29.6745 30.0015 30.3890 30.6924 30.9192 30.9684 31.4197 31.5306 31.8790 31.9134 32.0418 32.2394 32.5410 32.5970 32.8360 32.9705 33.1588 33.5408 33.6629 34.0942 34.2865 34.5098 34.9796 35.1870 36.0198 36.1859 36.3122 36.5099 37.1537 37.5522 37.7440 38.6459 39.7093 40.9872 41.3104 42.0755 42.7420 45.1238 46.1949 46.4556 47.2072 47.5340 47.7132 47.7541 47.9209 47.9793 48.0502 48.0927 48.1179 48.1474 48.2498 48.3509 48.4040 48.4472 48.4945 48.5264 48.5451 48.6487 48.7738 48.9444 49.0256 49.1708 49.2703 49.5475 50.0710 50.3569 51.5297 51.7533 52.2528 52.4563 52.6767 53.1918 53.5095 53.5965 54.2197 54.3971 54.7404 55.5953 56.7765 61.0118 66.4792 66.8269 67.1016 67.8286 68.4437 68.4987 69.1297 69.4148 69.7786 69.9197 70.1738 72.2932 72.9257 73.5499 73.9985 74.2130 74.6202 74.8430 75.2901 76.2397 77.2697 81.4813 83.1011 87.9041 88.9527 89.1054 270.4012 687.2942 688.9612 690.9815 693.1937 694.1644 694.7170 696.3174 696.9862 699.2444 890.1302 891.3821 899.1096 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 0.705090 -0.395843 -0.411561 -0.393741 -0.820062 0.522185 0.531088 0.456352 0.467362 0.477714 -0.946125 0.473872 -0.905067 0.472886 0.476937 0.479926 -0.903127 0.463220 -0.914968 0.453960 -0.895000 0.476616 -0.890258 0.477729 0.474215 -0.868807 0.479250 0.481274 -0.933150 0.455854 0.452181 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 4.2949 9.3958 9.4116 9.3937 8.8201 0.4778 0.4689 0.5436 0.5326 0.5223 8.9461 0.5261 8.9051 0.5271 0.5231 0.5201 8.9031 0.5368 8.9150 0.5460 8.8950 0.5234 8.8903 0.5223 0.5258 8.8688 0.5208 0.5187 8.9332 0.5441 0.5478 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 0.7051 -0.3958 -0.4116 -0.3937 -0.8201 0.5222 0.5311 0.4564 0.4674 0.4777 -0.9461 0.4739 -0.9051 0.4729 0.4769 0.4799 -0.9031 0.4632 -0.9150 0.4540 -0.8950 0.4766 -0.8903 0.4777 0.4742 -0.8688 0.4792 0.4813 -0.9332 0.4559 0.4522 3.6599 1.0019 1.0002 1.0037 1.8078 0.7487 0.7297 0.8210 0.8023 0.7958 1.6236 0.8047 1.6655 0.7621 0.7987 0.7926 1.6520 0.7720 1.6323 0.7926 1.7053 0.7582 1.7052 0.7915 0.7604 1.7285 0.7782 0.7539 1.6129 0.8112 0.8150 3.6599 1.0019 1.0002 1.0037 1.8078 0.7487 0.7297 0.8210 0.8023 0.7958 1.6236 0.8047 1.6655 0.7621 0.7987 0.7926 1.6520 0.7720 1.6323 0.7926 1.7053 0.7582 1.7052 0.7915 0.7604 1.7285 0.7782 0.7539 1.6129 0.8112 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9619 0.8582 0.9714 0.7964 0.5209 0.4320 0.2212 0.2923 0.6557 0.1657 0.6729 0.1286 0.1819 0.6114 0.6260 0.6388 0.1774 0.7601 0.6393 0.1569 0.1507 0.7681 0.7563 0.7562 0.1454 0.6416 0.7587 0.1117 0.6996 0.7534 0.1111 0.7009 0.7038 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 20 23 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013343859 -1010.516621914208 10.98963 -9.28257 1.70706 20.39606 -18.60793 1.78813 6.35888 -4.97882 1.38005 2.83125 7.19648 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:-.7763,-1.83,-.6859;-2.0305,-1.5948,-1.2296;-.7302,-1.2853,.6188;-.5066,-3.1896,-.6165;.2438,-1.1904,-1.5568;1.2149,-1.3888,-1.2948;.147,-.1222,-1.7587;.778,.9447,2.6789;-2.4772,1.6732,-.5829;2.399,.2204,1.6125;.065,1.1901,-2.0458;-.875,1.4713,-1.8968;2.654,-1.6418,-.8878;2.653,-2.4606,-.3797;.6047,1.6823,-1.3802;2.8526,-.9304,-.2324;-2.4791,1.8623,-1.5433;-2.9787,1.1346,-1.9278;1.2113,.0654,2.7784;.6046,-.5445,2.3451;2.9947,.3829,.8337;3.8697,.5593,1.195;1.5343,2.4415,-.1612;2.1606,1.7533,.1582;2.0815,3.1667,-.4801;-2.2181,1.2356,1.1313;-1.8151,.3604,1.0548;-3.0227,1.0979,1.6427;.0446,2.4881,2.266;-.8095,2.148,1.9457;.5546,2.6368,1.4503; 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 1089.3410965821 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 1.823e-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 0.025 sec Total time needed 0.042 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:-.7763,-1.83,-.6859;-2.0305,-1.5948,-1.2296;-.7302,-1.2853,.6188;-.5066,-3.1896,-.6165;.2438,-1.1904,-1.5568;1.2149,-1.3888,-1.2948;.147,-.1222,-1.7587;.778,.9447,2.6789;-2.4772,1.6732,-.5829;2.399,.2204,1.6125;.065,1.1901,-2.0458;-.875,1.4713,-1.8968;2.654,-1.6418,-.8878;2.653,-2.4606,-.3797;.6047,1.6823,-1.3802;2.8526,-.9304,-.2324;-2.4791,1.8623,-1.5433;-2.9787,1.1346,-1.9278;1.2113,.0654,2.7784;.6046,-.5445,2.3451;2.9947,.3829,.8337;3.8697,.5593,1.195;1.5343,2.4415,-.1612;2.1606,1.7533,.1582;2.0815,3.1667,-.4801;-2.2181,1.2356,1.1313;-1.8151,.3604,1.0548;-3.0227,1.0979,1.6427;.0446,2.4881,2.266;-.8095,2.148,1.9457;.5546,2.6368,1.4503; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2187 GEPOL Volume 1367.4232 GEPOL Surface-area 1000.9887 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1010.61211869 1089.34109658 -2099.95321528 -3570.82256501 1470.86934973 -0.08588578 -2014.92920749 1004.31708879 2.00626797 60.999964836340 60.999964836340 121.999929672680 -64.262975303322 -5.533760072883 -69.796735376205 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 -681.8333 -681.5716 -681.5454 -530.8747 -530.8077 -530.5441 -530.5011 -530.4927 -530.3723 -530.2616 -530.1741 -529.9464 -192.1995 -35.6733 -34.3744 -34.3275 -31.2702 -30.8009 -30.7258 -30.5672 -30.2375 -30.2228 -30.0194 -29.8451 -29.6575 -17.6355 -17.1674 -16.5545 -16.5031 -16.2909 -16.2720 -16.0891 -16.0742 -15.9910 -15.8239 -15.7075 -15.2939 -14.9860 -13.6064 -13.3959 -13.1160 -13.0405 -12.9251 -12.7373 -12.5121 -12.4060 -12.2477 -12.1668 -12.0634 -11.8656 -11.6114 -11.5395 -11.2988 -10.4901 -10.4218 -10.3459 -10.3032 -10.2072 -10.1116 -10.0783 -9.8545 2.6394 3.5923 4.2184 4.3917 4.9972 5.1514 6.0266 6.2869 6.6978 7.0322 7.5301 7.8070 8.0759 8.3795 8.5143 8.8206 8.9657 9.3205 9.6463 9.8922 10.4727 10.7857 11.7947 12.7510 14.1201 14.9774 21.5568 22.3912 22.7516 22.9145 23.0745 23.3157 23.6706 23.9923 24.3795 24.7868 24.8159 25.1682 25.6468 26.0764 26.2662 26.3646 26.5271 27.0422 27.2084 27.3778 28.0232 28.2115 28.5769 28.8497 29.5722 29.6734 30.0017 30.3893 30.6927 30.9187 30.9686 31.4206 31.5326 31.8791 31.9165 32.0407 32.2367 32.5378 32.5966 32.8366 32.9691 33.1564 33.5402 33.6605 34.0950 34.2862 34.5088 34.9793 35.1860 36.0176 36.1810 36.3122 36.5077 37.1530 37.5510 37.7443 38.6447 39.7083 40.9889 41.3188 42.0707 42.7459 45.1214 46.1953 46.4572 47.2085 47.5325 47.7131 47.7529 47.9200 47.9786 48.0501 48.0923 48.1187 48.1478 48.2498 48.3510 48.4030 48.4470 48.4927 48.5262 48.5468 48.6484 48.7713 48.9433 49.0260 49.1707 49.2697 49.5463 50.0707 50.3569 51.5288 51.7542 52.2499 52.4537 52.6751 53.1949 53.5107 53.5960 54.2206 54.3909 54.7400 55.5982 56.7753 61.0108 66.4794 66.8262 67.1005 67.8198 68.4368 68.5039 69.1226 69.4121 69.7719 69.9158 70.1735 72.2874 72.9267 73.5477 74.0076 74.2217 74.6134 74.8337 75.3001 76.2375 77.2687 81.4764 83.1002 87.9033 88.9534 89.1050 270.4004 687.2942 688.9611 690.9757 693.1915 694.1682 694.7074 696.3123 696.9845 699.2403 890.1284 891.3845 899.1093 -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 0.705121 -0.395824 -0.411552 -0.393725 -0.820107 0.522217 0.531085 0.456314 0.467374 0.477718 -0.946069 0.473838 -0.905061 0.472945 0.476919 0.479879 -0.903138 0.463200 -0.915005 0.453957 -0.895025 0.476631 -0.890246 0.477726 0.474210 -0.868813 0.479284 0.481251 -0.933159 0.455852 0.452201 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 4.2949 9.3958 9.4116 9.3937 8.8201 0.4778 0.4689 0.5437 0.5326 0.5223 8.9461 0.5262 8.9051 0.5271 0.5231 0.5201 8.9031 0.5368 8.9150 0.5460 8.8950 0.5234 8.8902 0.5223 0.5258 8.8688 0.5207 0.5187 8.9332 0.5441 0.5478 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 0.7051 -0.3958 -0.4116 -0.3937 -0.8201 0.5222 0.5311 0.4563 0.4674 0.4777 -0.9461 0.4738 -0.9051 0.4729 0.4769 0.4799 -0.9031 0.4632 -0.9150 0.4540 -0.8950 0.4766 -0.8902 0.4777 0.4742 -0.8688 0.4793 0.4813 -0.9332 0.4559 0.4522 3.6599 1.0020 1.0002 1.0037 1.8078 0.7487 0.7297 0.8211 0.8023 0.7958 1.6237 0.8047 1.6655 0.7621 0.7987 0.7927 1.6520 0.7720 1.6322 0.7926 1.7053 0.7582 1.7052 0.7915 0.7604 1.7285 0.7782 0.7539 1.6129 0.8112 0.8150 3.6599 1.0020 1.0002 1.0037 1.8078 0.7487 0.7297 0.8211 0.8023 0.7958 1.6237 0.8047 1.6655 0.7621 0.7987 0.7927 1.6520 0.7720 1.6322 0.7926 1.7053 0.7582 1.7052 0.7915 0.7604 1.7285 0.7782 0.7539 1.6129 0.8112 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9619 0.8581 0.9715 0.7964 0.5209 0.4320 0.2212 0.2923 0.6557 0.1657 0.6728 0.1286 0.1819 0.6114 0.6260 0.6389 0.1773 0.7601 0.6394 0.1569 0.1506 0.7682 0.7563 0.7562 0.1454 0.6416 0.7587 0.1117 0.6996 0.7534 0.1111 0.7009 0.7037 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 20 23 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013344448 -1010.516679038223 10.98752 -9.28251 1.70501 20.40052 -18.60473 1.79579 6.35343 -4.97817 1.37526 2.83254 7.19973 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:-.7762,-1.8298,-.6853;-2.0303,-1.5951,-1.2292;-.7304,-1.2847,.6193;-.5064,-3.1894,-.6154;.2436,-1.1904,-1.5567;1.2148,-1.3887,-1.2948;.1465,-.1225,-1.7592;.7773,.9445,2.6793;-2.4773,1.6738,-.5832;2.3988,.2214,1.6131;.065,1.1901,-2.0461;-.8749,1.4716,-1.8968;2.6543,-1.6411,-.8887;2.6539,-2.4611,-.3828;.6051,1.6822,-1.3807;2.8518,-.9311,-.2316;-2.4792,1.8624,-1.5437;-2.9783,1.1341,-1.9278;1.2115,.0658,2.7794;.6057,-.5451,2.3463;2.9943,.3825,.8339;3.8696,.5587,1.1946;1.5341,2.4412,-.161;2.1605,1.7531,.1585;2.0813,3.1666,-.4795;-2.2178,1.2358,1.1308;-1.8148,.3606,1.054;-3.0225,1.0978,1.6421;.0445,2.4882,2.266;-.8097,2.1485,1.9458;.5545,2.6367,1.4502; 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 1089.3385150449 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 1.823e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 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:-.7762,-1.8298,-.6853;-2.0303,-1.5951,-1.2292;-.7304,-1.2847,.6193;-.5064,-3.1894,-.6154;.2436,-1.1904,-1.5567;1.2148,-1.3887,-1.2948;.1465,-.1225,-1.7592;.7773,.9445,2.6793;-2.4773,1.6738,-.5832;2.3988,.2214,1.6131;.065,1.1901,-2.0461;-.8749,1.4716,-1.8968;2.6543,-1.6411,-.8887;2.6539,-2.4611,-.3828;.6051,1.6822,-1.3807;2.8518,-.9311,-.2316;-2.4792,1.8624,-1.5437;-2.9783,1.1341,-1.9278;1.2115,.0658,2.7794;.6057,-.5451,2.3463;2.9943,.3825,.8339;3.8696,.5587,1.1946;1.5341,2.4412,-.161;2.1605,1.7531,.1585;2.0813,3.1666,-.4795;-2.2178,1.2358,1.1308;-1.8148,.3606,1.054;-3.0225,1.0978,1.6421;.0445,2.4882,2.266;-.8097,2.1485,1.9458;.5545,2.6367,1.4502; 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 2186 GEPOL Volume 1367.4471 GEPOL Surface-area 1001.0123 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.61207711 1089.33851504 -2099.95059216 -3570.81689493 1470.86630277 -0.08587599 -2014.92881286 1004.31673575 2.00626828 60.999964219366 60.999964219366 121.999928438733 -64.263091230575 -5.533765879220 -69.796857109795 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 -681.8314 -681.5738 -681.5471 -530.8687 -530.8083 -530.5412 -530.5007 -530.4873 -530.3757 -530.2632 -530.1747 -529.9398 -192.1999 -35.6737 -34.3745 -34.3283 -31.2690 -30.8009 -30.7253 -30.5669 -30.2372 -30.2228 -30.0184 -29.8454 -29.6564 -17.6350 -17.1666 -16.5543 -16.5031 -16.2910 -16.2721 -16.0887 -16.0737 -15.9911 -15.8242 -15.7065 -15.2940 -14.9863 -13.6061 -13.3947 -13.1158 -13.0399 -12.9250 -12.7373 -12.5121 -12.4054 -12.2475 -12.1669 -12.0631 -11.8656 -11.6110 -11.5399 -11.2981 -10.4900 -10.4208 -10.3449 -10.3028 -10.2069 -10.1122 -10.0788 -9.8527 2.6399 3.5927 4.2190 4.3916 4.9972 5.1512 6.0272 6.2874 6.6975 7.0326 7.5305 7.8074 8.0749 8.3793 8.5143 8.8212 8.9668 9.3216 9.6483 9.8921 10.4730 10.7855 11.7940 12.7518 14.1206 14.9777 21.5576 22.3910 22.7534 22.9143 23.0759 23.3152 23.6710 23.9915 24.3797 24.7871 24.8165 25.1700 25.6472 26.0771 26.2666 26.3646 26.5265 27.0426 27.2083 27.3774 28.0208 28.2123 28.5767 28.8482 29.5729 29.6742 30.0028 30.3886 30.6942 30.9204 30.9688 31.4221 31.5329 31.8786 31.9154 32.0412 32.2391 32.5398 32.5959 32.8363 32.9686 33.1568 33.5408 33.6608 34.0950 34.2862 34.5099 34.9793 35.1866 36.0176 36.1815 36.3123 36.5081 37.1537 37.5516 37.7444 38.6440 39.7081 40.9872 41.3164 42.0738 42.7440 45.1183 46.1948 46.4588 47.2092 47.5335 47.7145 47.7532 47.9209 47.9797 48.0500 48.0930 48.1187 48.1478 48.2506 48.3511 48.4037 48.4469 48.4924 48.5264 48.5463 48.6487 48.7720 48.9442 49.0263 49.1708 49.2701 49.5462 50.0720 50.3562 51.5281 51.7538 52.2487 52.4544 52.6743 53.1942 53.5107 53.5959 54.2182 54.3923 54.7403 55.5967 56.7741 61.0108 66.4821 66.8294 67.0981 67.8230 68.4418 68.5029 69.1263 69.4138 69.7766 69.9186 70.1736 72.2857 72.9293 73.5495 74.0060 74.2194 74.6157 74.8372 75.2974 76.2349 77.2685 81.4769 83.0984 87.9028 88.9545 89.1055 270.3994 687.2962 688.9622 690.9799 693.1929 694.1680 694.7117 696.3162 696.9845 699.2414 890.1284 891.3831 899.1078 -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 0.705144 -0.395831 -0.411553 -0.393707 -0.820050 0.522219 0.531070 0.456353 0.467354 0.477711 -0.946096 0.473840 -0.905054 0.472908 0.476902 0.479916 -0.903144 0.463209 -0.914999 0.453952 -0.895014 0.476621 -0.890240 0.477719 0.474203 -0.868862 0.479291 0.481240 -0.933140 0.455843 0.452194 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 4.2949 9.3958 9.4116 9.3937 8.8201 0.4778 0.4689 0.5436 0.5326 0.5223 8.9461 0.5262 8.9051 0.5271 0.5231 0.5201 8.9031 0.5368 8.9150 0.5460 8.8950 0.5234 8.8902 0.5223 0.5258 8.8689 0.5207 0.5188 8.9331 0.5442 0.5478 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 0.7051 -0.3958 -0.4116 -0.3937 -0.8201 0.5222 0.5311 0.4564 0.4674 0.4777 -0.9461 0.4738 -0.9051 0.4729 0.4769 0.4799 -0.9031 0.4632 -0.9150 0.4540 -0.8950 0.4766 -0.8902 0.4777 0.4742 -0.8689 0.4793 0.4812 -0.9331 0.4558 0.4522 3.6599 1.0019 1.0003 1.0037 1.8078 0.7487 0.7298 0.8210 0.8023 0.7958 1.6236 0.8047 1.6655 0.7621 0.7987 0.7927 1.6520 0.7720 1.6322 0.7926 1.7053 0.7582 1.7052 0.7915 0.7604 1.7284 0.7782 0.7539 1.6129 0.8112 0.8150 3.6599 1.0019 1.0003 1.0037 1.8078 0.7487 0.7298 0.8210 0.8023 0.7958 1.6236 0.8047 1.6655 0.7621 0.7987 0.7927 1.6520 0.7720 1.6322 0.7926 1.7053 0.7582 1.7052 0.7915 0.7604 1.7284 0.7782 0.7539 1.6129 0.8112 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9619 0.8581 0.9715 0.7964 0.5209 0.4321 0.2212 0.2922 0.6557 0.1657 0.6729 0.1286 0.1819 0.6114 0.6261 0.6389 0.1773 0.7601 0.6394 0.1569 0.1506 0.7682 0.7563 0.7562 0.1454 0.6416 0.7588 0.1117 0.6995 0.7534 0.1111 0.7010 0.7037 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 20 23 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013343986 -1010.516636728353 10.98721 -9.28153 1.70568 20.39772 -18.60487 1.79285 6.34753 -4.97331 1.37421 2.83057 7.19473 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:-.7761,-1.8294,-.6843;-2.0305,-1.5958,-1.228;-.7299,-1.2828,.6196;-.5056,-3.1887,-.6129;.2432,-1.1906,-1.5568;1.2147,-1.3888,-1.2955;.1463,-.1229,-1.7593;.778,.9454,2.68;-2.4769,1.6744,-.5841;2.3981,.2187,1.6128;.065,1.1902,-2.0467;-.8747,1.4719,-1.8974;2.6544,-1.6407,-.8906;2.6553,-2.4611,-.3853;.6051,1.6822,-1.3813;2.8522,-.9308,-.2334;-2.4793,1.8626,-1.5447;-2.9789,1.1344,-1.9282;1.2122,.0667,2.7806;.6049,-.5448,2.3504;2.9933,.3815,.8338;3.8685,.5587,1.1945;1.5336,2.441,-.1606;2.1594,1.7525,.1591;2.0814,3.1662,-.4782;-2.218,1.2361,1.1299;-1.8131,.3617,1.0532;-3.0228,1.0964,1.6404;.044,2.4888,2.2666;-.8096,2.1475,1.9463;.5545,2.6361,1.4509; 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 1089.3406725694 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 1.823e-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 0.012 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:-.7761,-1.8294,-.6843;-2.0305,-1.5958,-1.228;-.7299,-1.2828,.6196;-.5056,-3.1887,-.6129;.2432,-1.1906,-1.5568;1.2147,-1.3888,-1.2955;.1463,-.1229,-1.7593;.778,.9454,2.68;-2.4769,1.6744,-.5841;2.3981,.2187,1.6128;.065,1.1902,-2.0467;-.8747,1.4719,-1.8974;2.6544,-1.6407,-.8906;2.6553,-2.4611,-.3853;.6051,1.6822,-1.3813;2.8522,-.9308,-.2334;-2.4793,1.8626,-1.5447;-2.9789,1.1344,-1.9282;1.2122,.0667,2.7806;.6049,-.5448,2.3504;2.9933,.3815,.8338;3.8685,.5587,1.1945;1.5336,2.441,-.1606;2.1594,1.7525,.1591;2.0814,3.1662,-.4782;-2.218,1.2361,1.1299;-1.8131,.3617,1.0532;-3.0228,1.0964,1.6404;.044,2.4888,2.2666;-.8096,2.1475,1.9463;.5545,2.6361,1.4509; 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 2186 GEPOL Volume 1367.5051 GEPOL Surface-area 1001.0737 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61210242 1089.34067257 -2099.95277499 -3570.82050085 1470.86772585 -0.08587527 -2014.92892193 1004.31681951 2.00626822 60.999962948695 60.999962948695 121.999925897390 -64.263013989343 -5.533758007164 -69.796771996506 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 -681.8333 -681.5724 -681.5464 -530.8763 -530.8068 -530.5434 -530.5007 -530.4921 -530.3709 -530.2614 -530.1748 -529.9438 -192.2005 -35.6741 -34.3750 -34.3284 -31.2708 -30.8003 -30.7257 -30.5666 -30.2374 -30.2230 -30.0191 -29.8449 -29.6572 -17.6364 -17.1679 -16.5543 -16.5028 -16.2924 -16.2710 -16.0890 -16.0746 -15.9905 -15.8250 -15.7064 -15.2944 -14.9864 -13.6058 -13.3956 -13.1165 -13.0404 -12.9253 -12.7377 -12.5118 -12.4056 -12.2474 -12.1670 -12.0637 -11.8654 -11.6115 -11.5401 -11.2997 -10.4892 -10.4213 -10.3465 -10.3029 -10.2075 -10.1115 -10.0780 -9.8545 2.6401 3.5930 4.2197 4.3902 4.9972 5.1507 6.0274 6.2870 6.6983 7.0326 7.5305 7.8064 8.0726 8.3795 8.5149 8.8207 8.9658 9.3214 9.6474 9.8921 10.4716 10.7843 11.7916 12.7498 14.1209 14.9770 21.5594 22.3912 22.7528 22.9137 23.0748 23.3145 23.6706 23.9933 24.3807 24.7873 24.8163 25.1700 25.6462 26.0770 26.2637 26.3666 26.5258 27.0416 27.2080 27.3766 28.0228 28.2130 28.5775 28.8463 29.5732 29.6737 29.9979 30.3889 30.6925 30.9185 30.9709 31.4254 31.5336 31.8784 31.9185 32.0410 32.2387 32.5382 32.5982 32.8360 32.9683 33.1574 33.5410 33.6625 34.0953 34.2851 34.5096 34.9785 35.1858 36.0177 36.1825 36.3122 36.5081 37.1541 37.5520 37.7446 38.6451 39.7092 40.9821 41.3036 42.0735 42.7409 45.1186 46.1946 46.4562 47.2057 47.5336 47.7152 47.7533 47.9202 47.9779 48.0492 48.0921 48.1190 48.1477 48.2498 48.3504 48.4034 48.4464 48.4922 48.5258 48.5462 48.6492 48.7724 48.9442 49.0257 49.1711 49.2691 49.5456 50.0703 50.3552 51.5272 51.7540 52.2500 52.4536 52.6727 53.1937 53.5106 53.5960 54.2195 54.3942 54.7402 55.5970 56.7737 61.0076 66.4876 66.8316 67.1000 67.8248 68.4400 68.5046 69.1242 69.4140 69.7709 69.9170 70.1697 72.2847 72.9325 73.5478 74.0052 74.2216 74.6149 74.8335 75.3062 76.2342 77.2658 81.4708 83.0957 87.9012 88.9535 89.1049 270.3980 687.2942 688.9655 690.9768 693.1924 694.1691 694.7096 696.3148 696.9826 699.2378 890.1275 891.3838 899.1073 -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 0.705180 -0.395809 -0.411574 -0.393675 -0.820056 0.522260 0.531057 0.456340 0.467342 0.477732 -0.946085 0.473801 -0.905056 0.472933 0.476863 0.479942 -0.903150 0.463201 -0.914939 0.453991 -0.895029 0.476626 -0.890252 0.477707 0.474198 -0.868926 0.479286 0.481231 -0.933178 0.455839 0.452198 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 4.2948 9.3958 9.4116 9.3937 8.8201 0.4777 0.4689 0.5437 0.5327 0.5223 8.9461 0.5262 8.9051 0.5271 0.5231 0.5201 8.9031 0.5368 8.9149 0.5460 8.8950 0.5234 8.8903 0.5223 0.5258 8.8689 0.5207 0.5188 8.9332 0.5442 0.5478 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 0.7052 -0.3958 -0.4116 -0.3937 -0.8201 0.5223 0.5311 0.4563 0.4673 0.4777 -0.9461 0.4738 -0.9051 0.4729 0.4769 0.4799 -0.9031 0.4632 -0.9149 0.4540 -0.8950 0.4766 -0.8903 0.4777 0.4742 -0.8689 0.4793 0.4812 -0.9332 0.4558 0.4522 3.6598 1.0020 1.0002 1.0038 1.8078 0.7486 0.7298 0.8210 0.8024 0.7958 1.6236 0.8048 1.6656 0.7621 0.7987 0.7926 1.6519 0.7720 1.6323 0.7925 1.7053 0.7582 1.7052 0.7916 0.7605 1.7283 0.7783 0.7539 1.6129 0.8112 0.8150 3.6598 1.0020 1.0002 1.0038 1.8078 0.7486 0.7298 0.8210 0.8024 0.7958 1.6236 0.8048 1.6656 0.7621 0.7987 0.7926 1.6519 0.7720 1.6323 0.7925 1.7053 0.7582 1.7052 0.7916 0.7605 1.7283 0.7783 0.7539 1.6129 0.8112 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9620 0.8580 0.9715 0.7963 0.5208 0.4324 0.2213 0.2920 0.6557 0.1656 0.6729 0.1286 0.1819 0.6114 0.6261 0.6390 0.1773 0.7601 0.6393 0.1568 0.1506 0.7682 0.7564 0.7562 0.1454 0.6416 0.7588 0.1118 0.6994 0.7534 0.1111 0.7010 0.7037 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 20 23 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013343679 -1010.516660392341 10.98649 -9.27781 1.70868 20.38919 -18.60403 1.78516 6.33774 -4.96382 1.37392 2.82737 7.18661 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:-.776,-1.8294,-.684;-2.0305,-1.5956,-1.2275;-.7295,-1.2828,.6199;-.5055,-3.1886,-.6127;.2433,-1.1905,-1.5565;1.2148,-1.3889,-1.2956;.1466,-.1228,-1.7588;.778,.9452,2.6809;-2.477,1.6739,-.5844;2.3983,.2202,1.6138;.065,1.1902,-2.0468;-.8749,1.4717,-1.8978;2.6545,-1.6406,-.891;2.6556,-2.4614,-.3862;.6047,1.6822,-1.3811;2.8517,-.9312,-.2331;-2.4794,1.8627,-1.5449;-2.979,1.1347,-1.9288;1.212,.0663,2.7811;.6052,-.5446,2.3496;2.993,.3812,.8339;3.8685,.5585,1.1937;1.5334,2.4409,-.1603;2.1592,1.7521,.1589;2.0812,3.1661,-.4782;-2.2176,1.2361,1.1296;-1.8134,.3614,1.0528;-3.0225,1.0969,1.6402;.0443,2.4883,2.2669;-.8096,2.148,1.9464;.5546,2.6364,1.4512; 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 1089.3573288482 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 1.823e-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:-.776,-1.8294,-.684;-2.0305,-1.5956,-1.2275;-.7295,-1.2828,.6199;-.5055,-3.1886,-.6127;.2433,-1.1905,-1.5565;1.2148,-1.3889,-1.2956;.1466,-.1228,-1.7588;.778,.9452,2.6809;-2.477,1.6739,-.5844;2.3983,.2202,1.6138;.065,1.1902,-2.0468;-.8749,1.4717,-1.8978;2.6545,-1.6406,-.891;2.6556,-2.4614,-.3862;.6047,1.6822,-1.3811;2.8517,-.9312,-.2331;-2.4794,1.8627,-1.5449;-2.979,1.1347,-1.9288;1.212,.0663,2.7811;.6052,-.5446,2.3496;2.993,.3812,.8339;3.8685,.5585,1.1937;1.5334,2.4409,-.1603;2.1592,1.7521,.1589;2.0812,3.1661,-.4782;-2.2176,1.2361,1.1296;-1.8134,.3614,1.0528;-3.0225,1.0969,1.6402;.0443,2.4883,2.2669;-.8096,2.148,1.9464;.5546,2.6364,1.4512; 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 2185 GEPOL Volume 1367.4797 GEPOL Surface-area 1001.0521 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61209578 1089.35732885 -2099.96942463 -3570.85459331 1470.88516868 -0.08585989 -2014.92874141 1004.31664563 2.00626839 60.999962868360 60.999962868360 121.999925736720 -64.263041517127 -5.533760590944 -69.796802108071 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 -681.8330 -681.5749 -681.5478 -530.8704 -530.8074 -530.5411 -530.5005 -530.4890 -530.3746 -530.2616 -530.1749 -529.9425 -192.2011 -35.6747 -34.3755 -34.3295 -31.2701 -30.8002 -30.7252 -30.5666 -30.2370 -30.2227 -30.0186 -29.8451 -29.6568 -17.6365 -17.1668 -16.5538 -16.5025 -16.2921 -16.2711 -16.0890 -16.0741 -15.9905 -15.8246 -15.7061 -15.2948 -14.9871 -13.6055 -13.3953 -13.1163 -13.0405 -12.9258 -12.7378 -12.5123 -12.4053 -12.2478 -12.1675 -12.0639 -11.8660 -11.6116 -11.5409 -11.2985 -10.4893 -10.4207 -10.3456 -10.3028 -10.2072 -10.1116 -10.0786 -9.8534 2.6404 3.5931 4.2200 4.3905 4.9972 5.1511 6.0269 6.2872 6.6976 7.0327 7.5304 7.8065 8.0727 8.3794 8.5151 8.8208 8.9660 9.3213 9.6484 9.8914 10.4722 10.7845 11.7917 12.7494 14.1217 14.9770 21.5603 22.3912 22.7526 22.9145 23.0758 23.3135 23.6709 23.9924 24.3801 24.7873 24.8165 25.1698 25.6467 26.0776 26.2644 26.3656 26.5254 27.0427 27.2092 27.3764 28.0214 28.2133 28.5781 28.8468 29.5740 29.6740 30.0001 30.3889 30.6938 30.9200 30.9701 31.4262 31.5343 31.8785 31.9197 32.0409 32.2407 32.5393 32.5960 32.8357 32.9673 33.1564 33.5399 33.6622 34.0947 34.2843 34.5103 34.9785 35.1854 36.0174 36.1805 36.3117 36.5073 37.1534 37.5514 37.7441 38.6452 39.7065 40.9840 41.3078 42.0725 42.7416 45.1197 46.1939 46.4546 47.2071 47.5337 47.7161 47.7530 47.9204 47.9783 48.0497 48.0927 48.1189 48.1481 48.2508 48.3506 48.4037 48.4469 48.4925 48.5263 48.5462 48.6492 48.7721 48.9442 49.0248 49.1712 49.2693 49.5453 50.0712 50.3553 51.5273 51.7533 52.2492 52.4541 52.6730 53.1946 53.5100 53.5971 54.2184 54.3922 54.7395 55.5988 56.7742 61.0064 66.4880 66.8310 67.1012 67.8212 68.4416 68.5060 69.1245 69.4120 69.7740 69.9168 70.1714 72.2819 72.9331 73.5494 74.0051 74.2215 74.6131 74.8349 75.3017 76.2320 77.2688 81.4701 83.0959 87.9026 88.9520 89.1044 270.3975 687.2960 688.9650 690.9791 693.1922 694.1705 694.7098 696.3153 696.9823 699.2409 890.1272 891.3827 899.1075 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 0.705215 -0.395802 -0.411566 -0.393657 -0.820018 0.522248 0.531030 0.456338 0.467346 0.477735 -0.946088 0.473783 -0.905039 0.472939 0.476847 0.479948 -0.903159 0.463190 -0.914959 0.453985 -0.895014 0.476613 -0.890243 0.477697 0.474189 -0.868964 0.479327 0.481212 -0.933155 0.455823 0.452197 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 4.2948 9.3958 9.4116 9.3937 8.8200 0.4778 0.4690 0.5437 0.5327 0.5223 8.9461 0.5262 8.9050 0.5271 0.5232 0.5201 8.9032 0.5368 8.9150 0.5460 8.8950 0.5234 8.8902 0.5223 0.5258 8.8690 0.5207 0.5188 8.9332 0.5442 0.5478 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 0.7052 -0.3958 -0.4116 -0.3937 -0.8200 0.5222 0.5310 0.4563 0.4673 0.4777 -0.9461 0.4738 -0.9050 0.4729 0.4768 0.4799 -0.9032 0.4632 -0.9150 0.4540 -0.8950 0.4766 -0.8902 0.4777 0.4742 -0.8690 0.4793 0.4812 -0.9332 0.4558 0.4522 3.6598 1.0020 1.0003 1.0038 1.8079 0.7486 0.7299 0.8210 0.8024 0.7958 1.6236 0.8048 1.6656 0.7621 0.7987 0.7926 1.6519 0.7720 1.6323 0.7926 1.7053 0.7582 1.7052 0.7916 0.7605 1.7283 0.7783 0.7539 1.6129 0.8112 0.8150 3.6598 1.0020 1.0003 1.0038 1.8079 0.7486 0.7299 0.8210 0.8024 0.7958 1.6236 0.8048 1.6656 0.7621 0.7987 0.7926 1.6519 0.7720 1.6323 0.7926 1.7053 0.7582 1.7052 0.7916 0.7605 1.7283 0.7783 0.7539 1.6129 0.8112 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9620 0.8580 0.9715 0.7962 0.5207 0.4325 0.2214 0.2920 0.6557 0.1657 0.6729 0.1287 0.1819 0.6114 0.6262 0.6391 0.1773 0.7601 0.6393 0.1568 0.1506 0.7682 0.7564 0.7562 0.1454 0.6417 0.7588 0.1118 0.6993 0.7535 0.1111 0.7010 0.7037 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 20 23 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013343957 -1010.516647409552 10.98533 -9.27714 1.70819 20.39000 -18.60320 1.78680 6.33331 -4.96205 1.37126 2.82682 7.18522 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:-.7759,-1.8291,-.6831;-2.0304,-1.5961,-1.2267;-.7295,-1.2816,.6205;-.5049,-3.1882,-.6108;.2431,-1.1906,-1.5563;1.2149,-1.3888,-1.2959;.1463,-.1233,-1.7591;.7779,.9451,2.6817;-2.4772,1.6744,-.5851;2.3978,.2198,1.6137;.065,1.1902,-2.0471;-.8749,1.4718,-1.8985;2.6547,-1.6403,-.8925;2.6564,-2.4613,-.3882;.6044,1.6822,-1.3811;2.8518,-.9311,-.2342;-2.4795,1.8629,-1.5457;-2.9789,1.1347,-1.9295;1.2125,.0666,2.7823;.6057,-.545,2.3516;2.9924,.3805,.8338;3.8679,.5578,1.1935;1.533,2.4406,-.1598;2.1587,1.7518,.1594;2.0809,3.1659,-.4772;-2.2171,1.2364,1.1289;-1.8128,.3618,1.0516;-3.0221,1.0967,1.6392;.0445,2.488,2.2673;-.8098,2.1484,1.947;.5544,2.6364,1.4514; 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 1089.3635485471 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 1.824e-02 Time for diagonalization 0.011 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 0.022 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:-.7759,-1.8291,-.6831;-2.0304,-1.5961,-1.2267;-.7295,-1.2816,.6205;-.5049,-3.1882,-.6108;.2431,-1.1906,-1.5563;1.2149,-1.3888,-1.2959;.1463,-.1233,-1.7591;.7779,.9451,2.6817;-2.4772,1.6744,-.5851;2.3978,.2198,1.6137;.065,1.1902,-2.0471;-.8749,1.4718,-1.8985;2.6547,-1.6403,-.8925;2.6564,-2.4613,-.3882;.6044,1.6822,-1.3811;2.8518,-.9311,-.2342;-2.4795,1.8629,-1.5457;-2.9789,1.1347,-1.9295;1.2125,.0666,2.7823;.6057,-.545,2.3516;2.9924,.3805,.8338;3.8679,.5578,1.1935;1.533,2.4406,-.1598;2.1587,1.7518,.1594;2.0809,3.1659,-.4772;-2.2171,1.2364,1.1289;-1.8128,.3618,1.0516;-3.0221,1.0967,1.6392;.0445,2.488,2.2673;-.8098,2.1484,1.947;.5544,2.6364,1.4514; 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 2185 GEPOL Volume 1367.4901 GEPOL Surface-area 1001.0675 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61211332 1089.36354855 -2099.97566187 -3570.86776020 1470.89209833 -0.08582652 -2014.92892819 1004.31681487 2.00626824 60.999962370860 60.999962370860 121.999924741721 -64.263016532801 -5.533759762223 -69.796776295024 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 -681.8347 -681.5731 -681.5475 -530.8774 -530.8059 -530.5437 -530.5005 -530.4922 -530.3698 -530.2616 -530.1739 -529.9429 -192.2018 -35.6752 -34.3762 -34.3294 -31.2715 -30.7996 -30.7257 -30.5663 -30.2372 -30.2229 -30.0193 -29.8446 -29.6568 -17.6379 -17.1682 -16.5536 -16.5024 -16.2932 -16.2697 -16.0890 -16.0739 -15.9902 -15.8248 -15.7060 -15.2953 -14.9871 -13.6051 -13.3959 -13.1165 -13.0408 -12.9262 -12.7378 -12.5124 -12.4056 -12.2476 -12.1678 -12.0644 -11.8662 -11.6115 -11.5410 -11.3002 -10.4886 -10.4210 -10.3470 -10.3028 -10.2073 -10.1111 -10.0785 -9.8533 2.6409 3.5931 4.2206 4.3900 4.9970 5.1509 6.0272 6.2873 6.6974 7.0332 7.5303 7.8062 8.0714 8.3786 8.5153 8.8201 8.9666 9.3214 9.6482 9.8912 10.4714 10.7837 11.7896 12.7492 14.1225 14.9772 21.5611 22.3905 22.7521 22.9146 23.0755 23.3118 23.6707 23.9919 24.3794 24.7875 24.8175 25.1698 25.6465 26.0778 26.2639 26.3652 26.5248 27.0430 27.2104 27.3766 28.0213 28.2143 28.5785 28.8462 29.5740 29.6746 29.9988 30.3882 30.6946 30.9200 30.9704 31.4290 31.5346 31.8778 31.9202 32.0411 32.2411 32.5391 32.5961 32.8358 32.9663 33.1563 33.5407 33.6631 34.0954 34.2844 34.5104 34.9779 35.1853 36.0162 36.1790 36.3127 36.5070 37.1535 37.5518 37.7437 38.6433 39.7072 40.9801 41.3028 42.0735 42.7385 45.1179 46.1929 46.4553 47.2063 47.5332 47.7168 47.7532 47.9200 47.9781 48.0491 48.0925 48.1198 48.1483 48.2508 48.3501 48.4034 48.4460 48.4916 48.5261 48.5455 48.6492 48.7718 48.9444 49.0246 49.1713 49.2685 49.5439 50.0713 50.3541 51.5255 51.7533 52.2476 52.4530 52.6713 53.1950 53.5104 53.5969 54.2154 54.3916 54.7395 55.5987 56.7726 61.0036 66.4923 66.8343 67.1004 67.8236 68.4403 68.5062 69.1244 69.4110 69.7725 69.9159 70.1692 72.2799 72.9377 73.5489 74.0038 74.2199 74.6143 74.8333 75.3044 76.2299 77.2690 81.4684 83.0926 87.9023 88.9525 89.1042 270.3962 687.2960 688.9674 690.9777 693.1923 694.1707 694.7074 696.3160 696.9814 699.2361 890.1262 891.3838 899.1071 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 0.705282 -0.395787 -0.411568 -0.393620 -0.820043 0.522278 0.531012 0.456363 0.467326 0.477729 -0.946073 0.473745 -0.905024 0.472957 0.476809 0.479967 -0.903164 0.463192 -0.914955 0.453984 -0.895027 0.476620 -0.890246 0.477693 0.474182 -0.869028 0.479326 0.481191 -0.933150 0.455823 0.452207 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 4.2947 9.3958 9.4116 9.3936 8.8200 0.4777 0.4690 0.5436 0.5327 0.5223 8.9461 0.5263 8.9050 0.5270 0.5232 0.5200 8.9032 0.5368 8.9150 0.5460 8.8950 0.5234 8.8902 0.5223 0.5258 8.8690 0.5207 0.5188 8.9331 0.5442 0.5478 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 0.7053 -0.3958 -0.4116 -0.3936 -0.8200 0.5223 0.5310 0.4564 0.4673 0.4777 -0.9461 0.4737 -0.9050 0.4730 0.4768 0.4800 -0.9032 0.4632 -0.9150 0.4540 -0.8950 0.4766 -0.8902 0.4777 0.4742 -0.8690 0.4793 0.4812 -0.9331 0.4558 0.4522 3.6597 1.0020 1.0003 1.0039 1.8078 0.7486 0.7299 0.8210 0.8024 0.7958 1.6237 0.8048 1.6656 0.7621 0.7988 0.7926 1.6519 0.7720 1.6323 0.7925 1.7053 0.7582 1.7052 0.7916 0.7605 1.7282 0.7783 0.7540 1.6129 0.8112 0.8150 3.6597 1.0020 1.0003 1.0039 1.8078 0.7486 0.7299 0.8210 0.8024 0.7958 1.6237 0.8048 1.6656 0.7621 0.7988 0.7926 1.6519 0.7720 1.6323 0.7925 1.7053 0.7582 1.7052 0.7916 0.7605 1.7282 0.7783 0.7540 1.6129 0.8112 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9620 0.8579 0.9716 0.7961 0.5206 0.4327 0.2214 0.2918 0.6557 0.1657 0.6729 0.1287 0.1819 0.6114 0.6263 0.6392 0.1772 0.7601 0.6393 0.1567 0.1506 0.7682 0.7564 0.7562 0.1454 0.6416 0.7588 0.1118 0.6992 0.7535 0.1111 0.7010 0.7036 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 20 23 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013343649 -1010.516660938709 10.98329 -9.27538 1.70791 20.38640 -18.60230 1.78411 6.32350 -4.95447 1.36903 2.82387 7.17770 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:-.7759,-1.8291,-.6831;-2.0304,-1.5961,-1.2267;-.7295,-1.2816,.6205;-.5049,-3.1882,-.6108;.2431,-1.1906,-1.5563;1.2149,-1.3888,-1.2959;.1463,-.1233,-1.7591;.7779,.9451,2.6817;-2.4772,1.6744,-.5851;2.3978,.2198,1.6137;.065,1.1902,-2.0471;-.8749,1.4718,-1.8985;2.6547,-1.6403,-.8925;2.6564,-2.4613,-.3882;.6044,1.6822,-1.3811;2.8518,-.9311,-.2342;-2.4795,1.8629,-1.5457;-2.9789,1.1347,-1.9295;1.2125,.0666,2.7823;.6057,-.545,2.3516;2.9924,.3805,.8338;3.8679,.5578,1.1935;1.533,2.4406,-.1598;2.1587,1.7518,.1594;2.0809,3.1659,-.4772;-2.2171,1.2364,1.1289;-1.8128,.3618,1.0516;-3.0221,1.0967,1.6392;.0445,2.488,2.2673;-.8098,2.1484,1.947;.5544,2.6364,1.4514; 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 1089.3635485471 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 1.824e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.7759,-1.8291,-.6831;-2.0304,-1.5961,-1.2267;-.7295,-1.2816,.6205;-.5049,-3.1882,-.6108;.2431,-1.1906,-1.5563;1.2149,-1.3888,-1.2959;.1463,-.1233,-1.7591;.7779,.9451,2.6817;-2.4772,1.6744,-.5851;2.3978,.2198,1.6137;.065,1.1902,-2.0471;-.8749,1.4718,-1.8985;2.6547,-1.6403,-.8925;2.6564,-2.4613,-.3882;.6044,1.6822,-1.3811;2.8518,-.9311,-.2342;-2.4795,1.8629,-1.5457;-2.9789,1.1347,-1.9295;1.2125,.0666,2.7823;.6057,-.545,2.3516;2.9924,.3805,.8338;3.8679,.5578,1.1935;1.533,2.4406,-.1598;2.1587,1.7518,.1594;2.0809,3.1659,-.4772;-2.2171,1.2364,1.1289;-1.8128,.3618,1.0516;-3.0221,1.0967,1.6392;.0445,2.488,2.2673;-.8098,2.1484,1.947;.5544,2.6364,1.4514; 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 2185 GEPOL Volume 1367.4901 GEPOL Surface-area 1001.0675 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61210451 1089.36354855 -2099.97565306 -3570.86748804 1470.89183498 -0.08582610 -2014.92884888 1004.31674436 2.00626830 60.999962363962 60.999962363962 121.999924727924 -64.263037080755 -5.533759867510 -69.796796948265 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8336 -681.5751 -681.5481 -530.8714 -530.8068 -530.5418 -530.5002 -530.4909 -530.3739 -530.2615 -530.1751 -529.9421 -192.2021 -35.6753 -34.3762 -34.3300 -31.2706 -30.7997 -30.7254 -30.5665 -30.2370 -30.2229 -30.0189 -29.8449 -29.6567 -17.6374 -17.1673 -16.5535 -16.5023 -16.2930 -16.2702 -16.0889 -16.0738 -15.9901 -15.8249 -15.7059 -15.2954 -14.9874 -13.6052 -13.3958 -13.1165 -13.0407 -12.9263 -12.7380 -12.5126 -12.4055 -12.2478 -12.1679 -12.0643 -11.8664 -11.6116 -11.5413 -11.2992 -10.4887 -10.4206 -10.3463 -10.3028 -10.2074 -10.1113 -10.0787 -9.8532 2.6409 3.5932 4.2207 4.3900 4.9971 5.1509 6.0272 6.2873 6.6974 7.0332 7.5302 7.8063 8.0714 8.3787 8.5153 8.8202 8.9666 9.3215 9.6483 9.8909 10.4718 10.7838 11.7900 12.7492 14.1224 14.9770 21.5613 22.3904 22.7521 22.9146 23.0755 23.3119 23.6706 23.9920 24.3794 24.7875 24.8174 25.1699 25.6466 26.0779 26.2639 26.3653 26.5247 27.0430 27.2104 27.3765 28.0213 28.2143 28.5785 28.8462 29.5742 29.6746 29.9988 30.3883 30.6948 30.9201 30.9704 31.4290 31.5346 31.8777 31.9202 32.0412 32.2412 32.5392 32.5962 32.8356 32.9663 33.1561 33.5408 33.6631 34.0953 34.2843 34.5105 34.9779 35.1852 36.0161 36.1790 36.3127 36.5069 37.1534 37.5517 37.7436 38.6432 39.7071 40.9804 41.3028 42.0739 42.7386 45.1180 46.1929 46.4553 47.2063 47.5332 47.7168 47.7531 47.9203 47.9785 48.0493 48.0925 48.1194 48.1484 48.2509 48.3501 48.4036 48.4462 48.4917 48.5262 48.5456 48.6493 48.7718 48.9445 49.0245 49.1713 49.2684 49.5439 50.0713 50.3539 51.5256 51.7533 52.2477 52.4535 52.6714 53.1950 53.5104 53.5970 54.2155 54.3917 54.7395 55.5987 56.7727 61.0042 66.4922 66.8344 67.1003 67.8234 68.4404 68.5062 69.1244 69.4110 69.7727 69.9160 70.1693 72.2794 72.9376 73.5490 74.0039 74.2199 74.6144 74.8334 75.3046 76.2293 77.2697 81.4690 83.0932 87.9022 88.9522 89.1040 270.3959 687.2962 688.9671 690.9787 693.1920 694.1707 694.7082 696.3165 696.9809 699.2384 890.1264 891.3827 899.1067 -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 0.705288 -0.395789 -0.411572 -0.393612 -0.820004 0.522268 0.531000 0.456370 0.467318 0.477713 -0.946085 0.473741 -0.905014 0.472967 0.476799 0.479968 -0.903159 0.463187 -0.914955 0.453989 -0.895012 0.476616 -0.890244 0.477689 0.474176 -0.869056 0.479350 0.481178 -0.933148 0.455820 0.452209 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 4.2947 9.3958 9.4116 9.3936 8.8200 0.4777 0.4690 0.5436 0.5327 0.5223 8.9461 0.5263 8.9050 0.5270 0.5232 0.5200 8.9032 0.5368 8.9150 0.5460 8.8950 0.5234 8.8902 0.5223 0.5258 8.8691 0.5206 0.5188 8.9331 0.5442 0.5478 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 0.7053 -0.3958 -0.4116 -0.3936 -0.8200 0.5223 0.5310 0.4564 0.4673 0.4777 -0.9461 0.4737 -0.9050 0.4730 0.4768 0.4800 -0.9032 0.4632 -0.9150 0.4540 -0.8950 0.4766 -0.8902 0.4777 0.4742 -0.8691 0.4794 0.4812 -0.9331 0.4558 0.4522 3.6597 1.0020 1.0003 1.0039 1.8079 0.7486 0.7299 0.8210 0.8024 0.7958 1.6237 0.8048 1.6657 0.7621 0.7988 0.7926 1.6519 0.7720 1.6323 0.7925 1.7053 0.7582 1.7052 0.7916 0.7605 1.7282 0.7783 0.7540 1.6129 0.8112 0.8150 3.6597 1.0020 1.0003 1.0039 1.8079 0.7486 0.7299 0.8210 0.8024 0.7958 1.6237 0.8048 1.6657 0.7621 0.7988 0.7926 1.6519 0.7720 1.6323 0.7925 1.7053 0.7582 1.7052 0.7916 0.7605 1.7282 0.7783 0.7540 1.6129 0.8112 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9620 0.8579 0.9716 0.7961 0.5206 0.4327 0.2215 0.2918 0.6557 0.1657 0.6729 0.1287 0.1819 0.6114 0.6263 0.6392 0.1772 0.7600 0.6393 0.1567 0.1506 0.7682 0.7564 0.7562 0.1455 0.6416 0.7588 0.1118 0.6991 0.7535 0.1111 0.7010 0.7036 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 25 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 20 23 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013343649 -1010.516652133396 10.98329 -9.27514 1.70815 20.38640 -18.60271 1.78370 6.32350 -4.95442 1.36907 2.82378 7.17747