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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1285,-.8396,-.9289;.7452,.4696,-.9267;.9765,-1.6912,-1.6283;.0003,-1.2528,.3968;-1.1947,-.7719,-1.5144;-2.1698,.1145,-.8177;3.7666,.1224,-.7267;3.0182,-.5103,2.6538;-.6056,2.6927,-.2728;-2.1319,-.8321,2.132;3.1748,.4997,-.0558;2.2624,.5345,-.4537;-2.8002,.727,-.2777;-2.3176,1.6238,-.1778;3.1325,-.1913,.7974;-2.8921,.3045,.6501;-1.519,2.9218,-.0624;-1.7941,3.5071,-.7785;3.0318,-1.023,1.8344;2.1619,-1.4435,1.7825;-2.9772,-.3819,2.0135;-3.6231,-1.0956,1.9522;-1.1826,-.5717,-2.458; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 672.0238220148 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.067e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1285,-.8396,-.9289;.7452,.4696,-.9267;.9765,-1.6912,-1.6283;.0003,-1.2528,.3968;-1.1947,-.7719,-1.5144;-2.1698,.1145,-.8177;3.7666,.1224,-.7267;3.0182,-.5103,2.6538;-.6056,2.6927,-.2728;-2.1319,-.8321,2.132;3.1748,.4997,-.0558;2.2624,.5345,-.4537;-2.8002,.727,-.2777;-2.3176,1.6238,-.1778;3.1325,-.1913,.7974;-2.8921,.3045,.6501;-1.519,2.9218,-.0624;-1.7941,3.5071,-.7785;3.0318,-1.023,1.8344;2.1619,-1.4435,1.7825;-2.9772,-.3819,2.0135;-3.6231,-1.0956,1.9522;-1.1826,-.5717,-2.458; 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 1639 GEPOL Volume 1061.2995 GEPOL Surface-area 802.1523 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16238330 672.02382201 -1454.18620532 -2408.91224147 954.72603615 -0.15317598 -1559.38699790 777.22461459 2.00635308 45.999973637962 45.999973637962 91.999947275925 -49.260737210516 -4.186835349707 -53.447572560224 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0910 -681.6396 -681.5362 -532.4684 -531.7030 -531.6805 -531.0646 -531.0613 -530.4536 -192.1236 -35.7243 -34.5038 -34.3146 -32.8220 -32.1800 -31.5595 -31.0224 -30.8580 -30.1927 -18.1294 -17.9114 -17.4115 -17.3979 -17.2694 -17.1331 -16.5919 -16.5685 -16.0849 -15.3310 -15.1324 -14.0980 -13.7733 -13.2688 -13.0618 -12.9649 -12.8293 -12.7993 -12.5274 -12.1777 -12.0362 -11.6279 -11.4750 -11.3254 -10.9844 -10.7674 -10.3493 2.8651 3.3129 3.7546 4.2870 4.5235 5.4781 5.7230 5.9950 6.7666 6.9608 7.3698 8.1062 9.0195 9.2222 9.7025 9.7902 10.3223 12.2474 12.8155 13.4687 14.8582 20.9478 21.2487 21.6197 21.9391 22.6028 23.3380 23.6074 23.6419 23.8669 24.7301 25.4037 25.5483 25.7173 26.1595 26.7227 27.1418 27.3429 27.5925 28.1873 28.6438 29.5676 30.1258 30.4766 30.8594 31.0287 31.1525 31.4681 31.8668 31.9251 32.1877 32.2743 32.9283 33.3058 33.7164 34.0888 34.4545 34.7185 35.5735 36.1250 36.2392 36.8937 37.1741 37.8885 38.1188 38.9439 39.7726 40.6248 42.4083 44.7604 45.7039 45.8277 46.2495 46.4028 46.5149 46.7491 47.1026 47.2951 47.3655 47.4042 47.7401 47.8468 48.0530 48.1819 48.5340 48.5953 48.8506 49.0163 49.2602 49.2892 49.7449 50.2022 51.3579 52.2470 52.3402 52.9960 54.0084 56.5254 62.5480 64.4780 64.6583 64.9203 65.4681 66.6745 67.1385 67.9227 70.3876 71.7467 72.0938 72.2120 72.7070 73.8167 75.5766 77.8078 78.8943 79.5470 83.3512 86.9358 88.7524 88.9609 270.5184 687.4405 688.3100 690.8030 694.3754 696.1538 698.0351 889.7673 890.8520 898.6811 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.703904 -0.436571 -0.397737 -0.401566 -0.759868 0.527324 0.526965 0.505649 0.483238 0.483770 -0.837404 0.533144 -0.897391 0.510917 0.537506 0.510545 -0.857936 0.487344 -0.843773 0.502708 -0.856970 0.487453 0.488748 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2961 9.4366 9.3977 9.4016 8.7599 0.4727 0.4730 0.4944 0.5168 0.5162 8.8374 0.4669 8.8974 0.4891 0.4625 0.4895 8.8579 0.5127 8.8438 0.4973 8.8570 0.5125 0.5113 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 1.0000 0.7039 -0.4366 -0.3977 -0.4016 -0.7599 0.5273 0.5270 0.5056 0.4832 0.4838 -0.8374 0.5331 -0.8974 0.5109 0.5375 0.5105 -0.8579 0.4873 -0.8438 0.5027 -0.8570 0.4875 0.4887 3.6511 0.9710 1.0033 0.9959 1.8895 0.7460 0.7122 0.7310 0.7570 0.7551 1.7890 0.7393 1.6993 0.7651 0.7216 0.7653 1.7227 0.7475 1.7594 0.7408 1.7243 0.7473 0.7421 3.6511 0.9710 1.0033 0.9959 1.8895 0.7460 0.7122 0.7310 0.7570 0.7551 1.7890 0.7393 1.6993 0.7651 0.7216 0.7653 1.7227 0.7475 1.7594 0.7408 1.7243 0.7473 0.7421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7630 0.9695 0.9327 0.9058 0.1503 0.2137 0.7318 0.5250 0.7110 0.7307 0.7429 0.7448 0.5838 0.4418 0.5516 0.5519 0.2129 0.2812 0.2134 0.7481 0.7206 0.7481 0 1 0 2 0 3 0 4 1 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007849456 -782.100023348613 -3.71560 4.90880 1.19321 7.95040 -6.27486 1.67554 7.52654 -6.21395 1.31259 2.44010 6.20224 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1262,-.8401,-.9229;.7475,.4671,-.9292;.9727,-1.6996,-1.6142;-.0053,-1.2435,.4057;-1.1948,-.7722,-1.5126;-2.171,.1174,-.8212;3.7663,.1282,-.7272;3.0212,-.5192,2.6508;-.6068,2.6957,-.2627;-2.1309,-.8323,2.1278;3.1745,.5043,-.056;2.261,.5348,-.4529;-2.8012,.7291,-.2809;-2.3147,1.6227,-.1724;3.1343,-.1841,.7989;-2.8998,.3008,.6435;-1.5221,2.925,-.0626;-1.7899,3.5042,-.7855;3.0353,-1.0261,1.8277;2.1665,-1.4482,1.7748;-2.9758,-.3818,2.0097;-3.6227,-1.095,1.951;-1.1798,-.5745,-2.4559; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 672.1548708156 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.067e-02 Time for diagonalization 0.012 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 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1262,-.8401,-.9229;.7475,.4671,-.9292;.9727,-1.6996,-1.6142;-.0053,-1.2435,.4057;-1.1948,-.7722,-1.5126;-2.171,.1174,-.8212;3.7663,.1282,-.7272;3.0212,-.5192,2.6508;-.6068,2.6957,-.2627;-2.1309,-.8323,2.1278;3.1745,.5043,-.056;2.261,.5348,-.4529;-2.8012,.7291,-.2809;-2.3147,1.6227,-.1724;3.1343,-.1841,.7989;-2.8998,.3008,.6435;-1.5221,2.925,-.0626;-1.7899,3.5042,-.7855;3.0353,-1.0261,1.8277;2.1665,-1.4482,1.7748;-2.9758,-.3818,2.0097;-3.6227,-1.095,1.951;-1.1798,-.5745,-2.4559; 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 1636 GEPOL Volume 1060.8931 GEPOL Surface-area 801.6602 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16239697 672.15487082 -1454.31726778 -2409.16411408 954.84684630 -0.15309108 -1559.39180770 777.22941073 2.00634689 45.999974850757 45.999974850757 91.999949701515 -49.261392018289 -4.186904513371 -53.448296531660 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0884 -681.6423 -681.5383 -532.4689 -531.7012 -531.6820 -531.0633 -531.0578 -530.4506 -192.1244 -35.7256 -34.5054 -34.3154 -32.8218 -32.1849 -31.5603 -31.0249 -30.8613 -30.1978 -18.1286 -17.9177 -17.4131 -17.4007 -17.2711 -17.1306 -16.5930 -16.5692 -16.0871 -15.3316 -15.1345 -14.1029 -13.7762 -13.2685 -13.0624 -12.9662 -12.8290 -12.8010 -12.5308 -12.1793 -12.0376 -11.6285 -11.4741 -11.3259 -10.9844 -10.7679 -10.3500 2.8662 3.3144 3.7576 4.2906 4.5282 5.4776 5.7267 5.9963 6.7695 6.9644 7.3763 8.1098 9.0345 9.2178 9.6963 9.8063 10.3195 12.2471 12.8253 13.4648 14.8600 20.9393 21.2442 21.6041 21.9385 22.6026 23.3414 23.6193 23.6421 23.8567 24.7339 25.3980 25.5522 25.7199 26.1663 26.7360 27.1487 27.3512 27.6014 28.1879 28.6409 29.5697 30.1253 30.4815 30.8597 31.0428 31.1513 31.4691 31.8667 31.9268 32.1947 32.2686 32.9304 33.3120 33.7226 34.0844 34.4736 34.7064 35.5803 36.1144 36.2375 36.8953 37.1973 37.8735 38.1089 38.9528 39.7785 40.6136 42.4301 44.7608 45.7045 45.8231 46.2478 46.4042 46.5130 46.7525 47.0926 47.2902 47.3698 47.4002 47.7441 47.8458 48.0537 48.1834 48.5428 48.5938 48.8471 48.9986 49.2583 49.2917 49.7415 50.2022 51.3638 52.2518 52.3567 52.9885 54.0260 56.5288 62.5600 64.4885 64.6675 64.9283 65.4794 66.6560 67.1439 67.9176 70.3887 71.7557 72.0932 72.2301 72.7213 73.8277 75.6368 77.8058 78.8940 79.5819 83.3614 86.9342 88.7574 88.9542 270.5193 687.4433 688.3246 690.8050 694.3807 696.1477 698.0308 889.7757 890.8529 898.6806 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.703811 -0.436574 -0.397573 -0.401742 -0.759644 0.527264 0.526893 0.505599 0.483332 0.483621 -0.837610 0.533202 -0.897144 0.511052 0.537396 0.510494 -0.857850 0.487282 -0.843764 0.502781 -0.857043 0.487446 0.488772 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2962 9.4366 9.3976 9.4017 8.7596 0.4727 0.4731 0.4944 0.5167 0.5164 8.8376 0.4668 8.8971 0.4889 0.4626 0.4895 8.8578 0.5127 8.8438 0.4972 8.8570 0.5126 0.5112 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 1.0000 0.7038 -0.4366 -0.3976 -0.4017 -0.7596 0.5273 0.5269 0.5056 0.4833 0.4836 -0.8376 0.5332 -0.8971 0.5111 0.5374 0.5105 -0.8578 0.4873 -0.8438 0.5028 -0.8570 0.4874 0.4888 3.6512 0.9709 1.0034 0.9957 1.8898 0.7461 0.7123 0.7310 0.7567 0.7555 1.7886 0.7392 1.6996 0.7648 0.7219 0.7655 1.7228 0.7476 1.7595 0.7408 1.7243 0.7473 0.7421 3.6512 0.9709 1.0034 0.9957 1.8898 0.7461 0.7123 0.7310 0.7567 0.7555 1.7886 0.7392 1.6996 0.7648 0.7219 0.7655 1.7228 0.7476 1.7595 0.7408 1.7243 0.7473 0.7421 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7628 0.9697 0.9321 0.9063 0.1507 0.2135 0.7318 0.5253 0.7111 0.7308 0.7430 0.7447 0.5833 0.4420 0.5515 0.5521 0.2127 0.2813 0.2134 0.7482 0.7205 0.7481 0 1 0 2 0 3 0 4 1 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007853000 -782.100030790014 -3.69154 4.89358 1.20203 7.94443 -6.28285 1.66158 7.47760 -6.17092 1.30668 2.43170 6.18089 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1262,-.8401,-.9229;.7475,.4671,-.9292;.9727,-1.6996,-1.6142;-.0053,-1.2435,.4057;-1.1948,-.7722,-1.5126;-2.171,.1174,-.8212;3.7663,.1282,-.7272;3.0212,-.5192,2.6508;-.6068,2.6957,-.2627;-2.1309,-.8323,2.1278;3.1745,.5043,-.056;2.261,.5348,-.4529;-2.8012,.7291,-.2809;-2.3147,1.6227,-.1724;3.1343,-.1841,.7989;-2.8998,.3008,.6435;-1.5221,2.925,-.0626;-1.7899,3.5042,-.7855;3.0353,-1.0261,1.8277;2.1665,-1.4482,1.7748;-2.9758,-.3818,2.0097;-3.6227,-1.095,1.951;-1.1798,-.5745,-2.4559; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 672.1548708156 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.067e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.034 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1262,-.8401,-.9229;.7475,.4671,-.9292;.9727,-1.6996,-1.6142;-.0053,-1.2435,.4057;-1.1948,-.7722,-1.5126;-2.171,.1174,-.8212;3.7663,.1282,-.7272;3.0212,-.5192,2.6508;-.6068,2.6957,-.2627;-2.1309,-.8323,2.1278;3.1745,.5043,-.056;2.261,.5348,-.4529;-2.8012,.7291,-.2809;-2.3147,1.6227,-.1724;3.1343,-.1841,.7989;-2.8998,.3008,.6435;-1.5221,2.925,-.0626;-1.7899,3.5042,-.7855;3.0353,-1.0261,1.8277;2.1665,-1.4482,1.7748;-2.9758,-.3818,2.0097;-3.6227,-1.095,1.951;-1.1798,-.5745,-2.4559; 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 1636 GEPOL Volume 1060.8931 GEPOL Surface-area 801.6602 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16241139 672.15487082 -1454.31728220 -2409.16494756 954.84766535 -0.15309173 -1559.39273034 777.23031895 2.00634573 45.999974850961 45.999974850961 91.999949701922 -49.261418447784 -4.186905450225 -53.448323898009 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0852 -681.6445 -681.5384 -532.4705 -531.6991 -531.6846 -531.0629 -531.0623 -530.4543 -192.1245 -35.7253 -34.5050 -34.3157 -32.8221 -32.1857 -31.5598 -31.0256 -30.8621 -30.1991 -18.1288 -17.9179 -17.4137 -17.4013 -17.2717 -17.1302 -16.5939 -16.5694 -16.0873 -15.3315 -15.1347 -14.1028 -13.7767 -13.2683 -13.0622 -12.9669 -12.8292 -12.8014 -12.5314 -12.1792 -12.0381 -11.6285 -11.4736 -11.3266 -10.9851 -10.7686 -10.3510 2.8661 3.3143 3.7574 4.2906 4.5278 5.4776 5.7264 5.9963 6.7692 6.9642 7.3761 8.1097 9.0343 9.2178 9.6960 9.8059 10.3195 12.2471 12.8249 13.4646 14.8598 20.9393 21.2439 21.6040 21.9383 22.6023 23.3413 23.6189 23.6422 23.8563 24.7337 25.3976 25.5524 25.7193 26.1660 26.7360 27.1485 27.3507 27.6012 28.1877 28.6406 29.5695 30.1249 30.4813 30.8593 31.0427 31.1510 31.4690 31.8667 31.9265 32.1946 32.2681 32.9302 33.3119 33.7225 34.0843 34.4735 34.7062 35.5801 36.1145 36.2373 36.8952 37.1971 37.8734 38.1088 38.9528 39.7780 40.6130 42.4304 44.7606 45.7043 45.8228 46.2475 46.4042 46.5125 46.7520 47.0930 47.2900 47.3699 47.3996 47.7432 47.8458 48.0531 48.1830 48.5426 48.5933 48.8471 48.9979 49.2582 49.2912 49.7408 50.2022 51.3635 52.2513 52.3566 52.9879 54.0259 56.5286 62.5596 64.4889 64.6671 64.9278 65.4791 66.6559 67.1434 67.9174 70.3884 71.7562 72.0932 72.2292 72.7208 73.8272 75.6368 77.8053 78.8934 79.5819 83.3609 86.9344 88.7572 88.9541 270.5192 687.4414 688.3253 690.8032 694.3777 696.1474 698.0286 889.7772 890.8524 898.6805 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.703826 -0.436541 -0.397572 -0.401760 -0.759697 0.527279 0.526901 0.505587 0.483361 0.483621 -0.837639 0.533203 -0.897171 0.511065 0.537395 0.510505 -0.857908 0.487300 -0.843735 0.502775 -0.857034 0.487441 0.488797 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2962 9.4365 9.3976 9.4018 8.7597 0.4727 0.4731 0.4944 0.5166 0.5164 8.8376 0.4668 8.8972 0.4889 0.4626 0.4895 8.8579 0.5127 8.8437 0.4972 8.8570 0.5126 0.5112 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 1.0000 0.7038 -0.4365 -0.3976 -0.4018 -0.7597 0.5273 0.5269 0.5056 0.4834 0.4836 -0.8376 0.5332 -0.8972 0.5111 0.5374 0.5105 -0.8579 0.4873 -0.8437 0.5028 -0.8570 0.4874 0.4888 3.6512 0.9710 1.0035 0.9957 1.8897 0.7461 0.7122 0.7310 0.7567 0.7555 1.7886 0.7392 1.6996 0.7648 0.7219 0.7655 1.7227 0.7475 1.7596 0.7408 1.7243 0.7473 0.7421 3.6512 0.9710 1.0035 0.9957 1.8897 0.7461 0.7122 0.7310 0.7567 0.7555 1.7886 0.7392 1.6996 0.7648 0.7219 0.7655 1.7227 0.7475 1.7596 0.7408 1.7243 0.7473 0.7421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7628 0.9698 0.9321 0.9063 0.1507 0.2135 0.7318 0.5253 0.7111 0.7308 0.7430 0.7447 0.5832 0.4419 0.5515 0.5520 0.2127 0.2813 0.2134 0.7482 0.7206 0.7481 0 1 0 2 0 3 0 4 1 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007853000 -782.100045211110 -3.69154 4.89360 1.20206 7.94443 -6.28278 1.66165 7.47760 -6.17104 1.30656 2.43170 6.18088