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:.2421,-.1674,-.6972;.5544,1.105,-.2238;1.3782,-.674,-1.4129;.0108,-1.0426,.3808;-.9,-.066,-1.5901;-2.1318,.5084,-.9664;2.8311,-2.7409,.3446;2.7197,.1856,1.9504;-1.2894,3.2025,.3464;-3.6346,-1.2499,1.504;3.1881,-1.8982,.0232;2.5015,-1.5,-.5729;-2.9344,.9066,-.4574;-2.6824,1.8663,-.207;3.3219,-1.2249,.8851;-3.0159,.3596,.4038;-2.2285,3.2806,.146;-2.2558,3.8109,-.6584;3.4819,-.4098,1.9162;4.2457,.1628,1.762;-3.0184,-.5232,1.654;-2.1486,-.9368,1.6485;-1.1287,-.9065,-2.0188; 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 663.3173533073 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 2.122e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:.2421,-.1674,-.6972;.5544,1.105,-.2238;1.3782,-.674,-1.4129;.0108,-1.0426,.3808;-.9,-.066,-1.5901;-2.1318,.5084,-.9664;2.8311,-2.7409,.3446;2.7197,.1856,1.9504;-1.2894,3.2025,.3464;-3.6346,-1.2499,1.504;3.1881,-1.8982,.0232;2.5015,-1.5,-.5729;-2.9344,.9066,-.4574;-2.6824,1.8663,-.207;3.3219,-1.2249,.8851;-3.0159,.3596,.4038;-2.2285,3.2806,.146;-2.2558,3.8109,-.6584;3.4819,-.4098,1.9162;4.2457,.1628,1.762;-3.0184,-.5232,1.654;-2.1486,-.9368,1.6485;-1.1287,-.9065,-2.0188; 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 1619 GEPOL Volume 1056.1776 GEPOL Surface-area 802.3208 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16097349 663.31735331 -1445.47832680 -2391.97209937 946.49377257 -0.14998633 -1559.36458733 777.20361383 2.00637846 46.000029808803 46.000029808803 92.000059617606 -49.258643439634 -4.186341645604 -53.444985085238 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 -682.0149 -681.5698 -681.5217 -532.4805 -531.7482 -531.6971 -531.0667 -531.0522 -530.4360 -192.1217 -35.6686 -34.4598 -34.2194 -32.8495 -32.1989 -31.5985 -31.0380 -30.8675 -30.1096 -18.1298 -17.9430 -17.4257 -17.3463 -17.2266 -17.1675 -16.6068 -16.5722 -16.0266 -15.2685 -15.0869 -14.0909 -13.7686 -13.2451 -13.0046 -12.9717 -12.8584 -12.7327 -12.5598 -12.1430 -11.9883 -11.5928 -11.5092 -11.2890 -10.9758 -10.7666 -10.3009 2.8556 3.2512 3.8267 4.2024 4.5450 5.3782 5.8954 5.9072 6.3878 6.7981 7.7546 8.3049 9.0071 9.3188 9.6678 9.7349 10.2943 12.5737 12.7033 13.4462 14.8262 21.1371 21.1566 21.5715 21.8974 22.7023 23.3754 23.4398 23.8208 23.9109 24.6017 25.5125 25.6213 25.8970 26.1949 26.6271 27.1001 27.2589 27.7840 28.2621 28.6693 29.5585 29.9004 30.5947 30.9222 31.0145 31.4501 31.5722 31.6690 31.8834 32.1925 32.5608 32.9633 33.2061 33.6742 33.9629 34.4333 34.8379 35.2733 35.6805 36.4236 36.4945 37.1000 37.3808 38.2723 39.0781 39.7702 40.7882 42.1309 44.7491 45.5777 45.8808 46.1488 46.3559 46.6044 46.8003 47.0777 47.2021 47.3481 47.4317 47.7543 47.8226 48.1345 48.2839 48.4375 48.5875 48.7766 49.0026 49.2559 49.5822 49.7444 50.6194 51.5190 51.7612 52.2829 52.9470 53.5263 56.4844 62.7484 64.4828 64.6970 64.9278 65.6931 65.9367 67.4516 67.6313 70.3521 71.5919 72.1348 72.2974 72.6959 73.6207 75.0917 77.7137 78.7524 79.4325 83.0856 86.8484 88.6551 88.9654 270.4524 687.4938 688.1649 690.8680 694.3521 696.2122 697.9971 890.0442 890.3642 898.4866 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 0.708455 -0.398138 -0.429105 -0.416002 -0.766348 0.528553 0.526684 0.509321 0.484516 0.487148 -0.837144 0.533623 -0.896689 0.511092 0.538111 0.509723 -0.856210 0.487303 -0.842038 0.507011 -0.859639 0.481705 0.488069 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 4.2915 9.3981 9.4291 9.4160 8.7663 0.4714 0.4733 0.4907 0.5155 0.5129 8.8371 0.4664 8.8967 0.4889 0.4619 0.4903 8.8562 0.5127 8.8420 0.4930 8.8596 0.5183 0.5119 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 0.7085 -0.3981 -0.4291 -0.4160 -0.7663 0.5286 0.5267 0.5093 0.4845 0.4871 -0.8371 0.5336 -0.8967 0.5111 0.5381 0.5097 -0.8562 0.4873 -0.8420 0.5070 -0.8596 0.4817 0.4881 3.6495 1.0006 0.9778 0.9838 1.8811 0.7446 0.7126 0.7283 0.7536 0.7478 1.7885 0.7391 1.7006 0.7650 0.7206 0.7663 1.7259 0.7474 1.7635 0.7297 1.7208 0.7620 0.7431 3.6495 1.0006 0.9778 0.9838 1.8811 0.7446 0.7126 0.7283 0.7536 0.7478 1.7885 0.7391 1.7006 0.7650 0.7206 0.7663 1.7259 0.7474 1.7635 0.7297 1.7208 0.7620 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9580 0.7948 0.9198 0.8940 0.1418 0.2141 0.7330 0.5239 0.7112 0.7244 0.7452 0.7486 0.5899 0.4374 0.5506 0.5524 0.2143 0.2840 0.2137 0.7483 0.7293 0.7376 0 1 0 2 0 3 0 4 2 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 -0.007728496 -782.099102586730 -4.43612 5.65170 1.21558 1.72120 -2.72832 -1.00712 5.85720 -4.53995 1.31726 2.05599 5.22591 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:.243,-.1625,-.6929;.5482,1.1118,-.2259;1.3815,-.6741,-1.4016;.004,-1.0204,.3927;-.8938,-.0641,-1.5903;-2.13,.5047,-.9678;2.8285,-2.7446,.3368;2.7157,.1827,1.9471;-1.2889,3.205,.3473;-3.6342,-1.2532,1.5031;3.1902,-1.9022,.0192;2.5066,-1.4978,-.5759;-2.9341,.9026,-.4598;-2.6819,1.8637,-.2136;3.3225,-1.2288,.8821;-3.0138,.3591,.4038;-2.2289,3.2789,.1427;-2.2575,3.8112,-.6612;3.4772,-.4129,1.9132;4.2419,.1581,1.758;-3.0197,-.5253,1.6539;-2.1482,-.9396,1.6566;-1.1214,-.9044,-2.0074; 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 663.7837263615 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 2.119e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:.243,-.1625,-.6929;.5482,1.1118,-.2259;1.3815,-.6741,-1.4016;.004,-1.0204,.3927;-.8938,-.0641,-1.5903;-2.13,.5047,-.9678;2.8285,-2.7446,.3368;2.7157,.1827,1.9471;-1.2889,3.205,.3473;-3.6342,-1.2532,1.5031;3.1902,-1.9022,.0192;2.5066,-1.4978,-.5759;-2.9341,.9026,-.4598;-2.6819,1.8637,-.2136;3.3225,-1.2288,.8821;-3.0138,.3591,.4038;-2.2289,3.2789,.1427;-2.2575,3.8112,-.6612;3.4772,-.4129,1.9132;4.2419,.1581,1.758;-3.0197,-.5253,1.6539;-2.1482,-.9396,1.6566;-1.1214,-.9044,-2.0074; 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 1619 GEPOL Volume 1055.3817 GEPOL Surface-area 801.3252 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16131738 663.78372636 -1445.94504374 -2392.89317713 946.94813339 -0.14986519 -1559.38060307 777.21928569 2.00635861 46.000024708116 46.000024708116 92.000049416232 -49.260297058276 -4.186619413253 -53.446916471529 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 -682.0337 -681.5544 -681.5393 -532.4787 -531.7418 -531.7014 -531.0692 -531.0551 -530.4151 -192.0980 -35.6877 -34.4828 -34.2325 -32.8440 -32.1962 -31.5985 -31.0229 -30.8569 -30.1459 -18.1344 -17.9433 -17.4186 -17.3454 -17.2370 -17.1724 -16.5955 -16.5638 -16.0467 -15.2941 -15.0944 -14.0959 -13.7702 -13.2503 -13.0096 -12.9701 -12.8609 -12.7376 -12.5611 -12.1607 -11.9852 -11.5944 -11.5073 -11.3001 -10.9729 -10.7641 -10.3059 2.8577 3.2518 3.8195 4.2053 4.5833 5.3816 5.8950 5.9057 6.4088 6.7914 7.7485 8.3464 9.0154 9.3126 9.6659 9.7340 10.2950 12.5708 12.7328 13.4560 14.8887 21.1360 21.1546 21.5616 21.8995 22.7148 23.3830 23.4219 23.8233 23.8978 24.6046 25.5096 25.6161 25.8984 26.1856 26.6433 27.0977 27.2650 27.8029 28.2524 28.6746 29.5954 29.8890 30.5946 30.9172 31.0496 31.4551 31.5722 31.6797 31.8738 32.1887 32.5673 32.9622 33.1954 33.6787 33.9438 34.4574 34.8536 35.2801 35.6805 36.4461 36.4804 37.0992 37.4577 38.2318 39.0544 39.8211 40.7775 42.1812 44.7834 45.5732 45.8850 46.2158 46.3441 46.6151 46.8217 47.0952 47.2057 47.3565 47.4385 47.7575 47.8275 48.1408 48.2644 48.4573 48.5907 48.8153 49.0610 49.2476 49.5707 49.7510 50.6188 51.5322 51.7424 52.2746 52.9568 53.5408 56.5482 62.8237 64.4864 64.6739 64.9070 65.8164 66.0246 67.5917 67.6324 70.3954 71.6092 72.0930 72.2667 72.7066 73.6555 75.2484 77.6775 78.6904 79.4552 83.1311 86.9230 88.7938 88.9245 270.5579 687.4807 688.1741 690.8495 694.3657 696.2083 697.9880 890.0549 890.4463 898.5336 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 0.703992 -0.397114 -0.428917 -0.413218 -0.764805 0.528410 0.526637 0.509479 0.484589 0.487074 -0.837357 0.533317 -0.896423 0.511057 0.538003 0.509854 -0.856460 0.487365 -0.841952 0.507023 -0.859828 0.481709 0.487566 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 4.2960 9.3971 9.4289 9.4132 8.7648 0.4716 0.4734 0.4905 0.5154 0.5129 8.8374 0.4667 8.8964 0.4889 0.4620 0.4901 8.8565 0.5126 8.8420 0.4930 8.8598 0.5183 0.5124 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 0.7040 -0.3971 -0.4289 -0.4132 -0.7648 0.5284 0.5266 0.5095 0.4846 0.4871 -0.8374 0.5333 -0.8964 0.5111 0.5380 0.5099 -0.8565 0.4874 -0.8420 0.5070 -0.8598 0.4817 0.4876 3.6549 1.0010 0.9779 0.9873 1.8827 0.7447 0.7126 0.7282 0.7536 0.7479 1.7883 0.7393 1.7012 0.7650 0.7207 0.7661 1.7255 0.7473 1.7636 0.7297 1.7205 0.7621 0.7432 3.6549 1.0010 0.9779 0.9873 1.8827 0.7447 0.7126 0.7282 0.7536 0.7479 1.7883 0.7393 1.7012 0.7650 0.7207 0.7661 1.7255 0.7473 1.7636 0.7297 1.7205 0.7621 0.7432 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9591 0.7941 0.9237 0.8953 0.1423 0.2143 0.7335 0.5239 0.7113 0.7242 0.7451 0.7486 0.5898 0.4374 0.5508 0.5526 0.2141 0.2841 0.2133 0.7481 0.7293 0.7376 0 1 0 2 0 3 0 4 2 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 -0.007734690 -782.099303673980 -4.41498 5.64086 1.22589 1.65247 -2.67999 -1.02752 5.81154 -4.49918 1.31236 2.06903 5.25905 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:.2438,-.152,-.6845;.5465,1.1253,-.2276;1.3835,-.6723,-1.3857;-.0012,-.9943,.4079;-.8853,-.061,-1.5904;-2.1255,.5044,-.9702;2.8309,-2.7509,.3241;2.7106,.1768,1.9437;-1.2908,3.209,.346;-3.6325,-1.2577,1.5031;3.1924,-1.906,.0129;2.5069,-1.4964,-.5775;-2.9325,.8986,-.4633;-2.6791,1.8581,-.2117;3.3193,-1.2349,.8792;-3.0151,.3513,.3976;-2.2306,3.2777,.1369;-2.2601,3.8087,-.6681;3.4721,-.4184,1.9093;4.237,.1517,1.7514;-3.0223,-.5263,1.654;-2.149,-.9383,1.6675;-1.112,-.9051,-1.9947; 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 664.2540199003 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 2.117e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 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:.2438,-.152,-.6845;.5465,1.1253,-.2276;1.3835,-.6723,-1.3857;-.0012,-.9943,.4079;-.8853,-.061,-1.5904;-2.1255,.5044,-.9702;2.8309,-2.7509,.3241;2.7106,.1768,1.9437;-1.2908,3.209,.346;-3.6325,-1.2577,1.5031;3.1924,-1.906,.0129;2.5069,-1.4964,-.5775;-2.9325,.8986,-.4633;-2.6791,1.8581,-.2117;3.3193,-1.2349,.8792;-3.0151,.3513,.3976;-2.2306,3.2777,.1369;-2.2601,3.8087,-.6681;3.4721,-.4184,1.9093;4.237,.1517,1.7514;-3.0223,-.5263,1.654;-2.149,-.9383,1.6675;-1.112,-.9051,-1.9947; 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 1620 GEPOL Volume 1054.7003 GEPOL Surface-area 800.2740 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16145985 664.25401990 -1446.41547975 -2393.81456968 947.39908993 -0.14983407 -1559.39417807 777.23271822 2.00634140 46.000019277417 46.000019277417 92.000038554834 -49.261735299977 -4.186864059905 -53.448599359882 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 -682.0428 -681.5551 -681.5517 -532.4688 -531.7422 -531.7074 -531.0653 -531.0551 -530.4148 -192.0875 -35.7059 -34.5020 -34.2497 -32.8341 -32.1981 -31.5991 -31.0144 -30.8520 -30.1681 -18.1361 -17.9398 -17.4149 -17.3418 -17.2423 -17.1786 -16.5891 -16.5606 -16.0599 -15.3143 -15.1063 -14.0992 -13.7712 -13.2555 -13.0179 -12.9686 -12.8646 -12.7447 -12.5662 -12.1736 -11.9896 -11.6003 -11.5064 -11.3083 -10.9710 -10.7630 -10.3115 2.8589 3.2526 3.8169 4.2086 4.5989 5.3820 5.8954 5.9093 6.4356 6.7851 7.7459 8.3810 9.0225 9.3083 9.6663 9.7380 10.2895 12.5602 12.7573 13.4659 14.9299 21.1073 21.1674 21.5668 21.8966 22.7218 23.3869 23.4006 23.8299 23.8885 24.6001 25.5034 25.6190 25.8981 26.1840 26.6438 27.0973 27.2670 27.8207 28.2495 28.6828 29.6067 29.8728 30.5909 30.9175 31.0740 31.4665 31.5696 31.6855 31.8744 32.1740 32.5613 32.9601 33.1875 33.6785 33.9272 34.4714 34.8680 35.2769 35.6814 36.4552 36.5004 37.0998 37.5120 38.2227 39.0289 39.8411 40.7762 42.2511 44.8124 45.5764 45.8977 46.2328 46.3466 46.6058 46.8462 47.1108 47.2153 47.3657 47.4426 47.7572 47.8314 48.1352 48.2468 48.4641 48.5995 48.8536 49.0947 49.2469 49.5609 49.7653 50.6239 51.5478 51.7510 52.2687 52.9891 53.5486 56.5776 62.8745 64.4836 64.6683 64.9067 65.9043 66.0455 67.6503 67.7031 70.4327 71.6184 72.0861 72.2456 72.6985 73.6648 75.4195 77.6600 78.6341 79.5044 83.1455 86.9701 88.8057 88.9875 270.6290 687.4724 688.1895 690.8458 694.3686 696.2370 697.9863 890.0721 890.5107 898.5665 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 0.700949 -0.396229 -0.429048 -0.410591 -0.764170 0.528272 0.526424 0.509715 0.484575 0.486999 -0.837832 0.532950 -0.896033 0.511092 0.537779 0.509820 -0.856554 0.487341 -0.841887 0.507072 -0.859831 0.481626 0.487561 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 4.2991 9.3962 9.4290 9.4106 8.7642 0.4717 0.4736 0.4903 0.5154 0.5130 8.8378 0.4671 8.8960 0.4889 0.4622 0.4902 8.8566 0.5127 8.8419 0.4929 8.8598 0.5184 0.5124 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 0.7009 -0.3962 -0.4290 -0.4106 -0.7642 0.5283 0.5264 0.5097 0.4846 0.4870 -0.8378 0.5329 -0.8960 0.5111 0.5378 0.5098 -0.8566 0.4873 -0.8419 0.5071 -0.8598 0.4816 0.4876 3.6586 1.0018 0.9771 0.9906 1.8835 0.7449 0.7128 0.7280 0.7537 0.7479 1.7878 0.7395 1.7018 0.7649 0.7207 0.7663 1.7252 0.7474 1.7637 0.7296 1.7205 0.7622 0.7430 3.6586 1.0018 0.9771 0.9906 1.8835 0.7449 0.7128 0.7280 0.7537 0.7479 1.7878 0.7395 1.7018 0.7649 0.7207 0.7663 1.7252 0.7474 1.7637 0.7296 1.7205 0.7622 0.7430 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9601 0.7924 0.9273 0.8958 0.1433 0.2146 0.7336 0.5238 0.7115 0.7239 0.7450 0.7487 0.5892 0.4374 0.5511 0.5528 0.2138 0.2841 0.2133 0.7481 0.7292 0.7377 0 1 0 2 0 3 0 4 2 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 -0.007742997 -782.099310324477 -4.40821 5.63062 1.22241 1.53622 -2.60421 -1.06799 5.74463 -4.43421 1.31041 2.08616 5.30260 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:.2456,-.1421,-.6768;.55,1.1378,-.2298;1.3858,-.6716,-1.3722;-.0043,-.9732,.4209;-.8781,-.0572,-1.5899;-2.1226,.5014,-.9706;2.8362,-2.7569,.3132;2.7044,.1689,1.9391;-1.2948,3.2107,.345;-3.6315,-1.2633,1.4986;3.1944,-1.9091,.0062;2.5034,-1.4958,-.5765;-2.9311,.8936,-.4647;-2.6816,1.8565,-.2226;3.3216,-1.2409,.8755;-3.0083,.3535,.401;-2.2341,3.2754,.1328;-2.2637,3.8071,-.6717;3.4676,-.4242,1.9055;4.2313,.1473,1.7471;-3.027,-.5282,1.6554;-2.1517,-.9355,1.6789;-1.1046,-.9064,-1.9843; 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 664.5149456407 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 2.118e-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 0.013 sec Total time needed 0.026 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:.2456,-.1421,-.6768;.55,1.1378,-.2298;1.3858,-.6716,-1.3722;-.0043,-.9732,.4209;-.8781,-.0572,-1.5899;-2.1226,.5014,-.9706;2.8362,-2.7569,.3132;2.7044,.1689,1.9391;-1.2948,3.2107,.345;-3.6315,-1.2633,1.4986;3.1944,-1.9091,.0062;2.5034,-1.4958,-.5765;-2.9311,.8936,-.4647;-2.6816,1.8565,-.2226;3.3216,-1.2409,.8755;-3.0083,.3535,.401;-2.2341,3.2754,.1328;-2.2637,3.8071,-.6717;3.4676,-.4242,1.9055;4.2313,.1473,1.7471;-3.027,-.5282,1.6554;-2.1517,-.9355,1.6789;-1.1046,-.9064,-1.9843; 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 1620 GEPOL Volume 1054.6970 GEPOL Surface-area 799.9388 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16152108 664.51494564 -1446.67646672 -2394.31677968 947.64031296 -0.14983175 -1559.39913119 777.23761011 2.00633514 46.000016560372 46.000016560372 92.000033120743 -49.262181054691 -4.186986272655 -53.449167327346 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 -682.0516 -681.5694 -681.5582 -532.4544 -531.7442 -531.7107 -531.0619 -531.0514 -530.4262 -192.0914 -35.7189 -34.5160 -34.2646 -32.8211 -32.2007 -31.5985 -31.0122 -30.8513 -30.1746 -18.1384 -17.9343 -17.4142 -17.3382 -17.2388 -17.1818 -16.5872 -16.5610 -16.0661 -15.3254 -15.1158 -14.1024 -13.7715 -13.2595 -13.0263 -12.9688 -12.8657 -12.7505 -12.5706 -12.1836 -11.9968 -11.6092 -11.5036 -11.3145 -10.9702 -10.7618 -10.3173 2.8592 3.2532 3.8176 4.2124 4.5972 5.3798 5.8965 5.9126 6.4593 6.7814 7.7421 8.4042 9.0222 9.3015 9.6659 9.7622 10.2768 12.5465 12.7621 13.4673 14.9394 21.0709 21.1703 21.5739 21.8953 22.7281 23.3663 23.3995 23.8283 23.8867 24.6022 25.4971 25.6174 25.8988 26.1859 26.6336 27.1022 27.2680 27.8275 28.2533 28.6767 29.6029 29.8594 30.5891 30.9198 31.0840 31.4743 31.5738 31.7002 31.8807 32.1624 32.5468 32.9640 33.1787 33.6718 33.9164 34.4807 34.8964 35.2706 35.7055 36.4559 36.5184 37.1019 37.5229 38.2325 38.9709 39.8371 40.7769 42.3266 44.8230 45.5765 45.9111 46.2204 46.3486 46.5998 46.8559 47.1125 47.2295 47.3722 47.4487 47.7617 47.8296 48.1377 48.2384 48.4615 48.5903 48.8625 49.1096 49.2414 49.5537 49.7780 50.6270 51.5621 51.7648 52.2661 52.9964 53.5572 56.5795 62.8808 64.4774 64.6739 64.9090 65.9353 66.0217 67.7020 67.7396 70.4437 71.6217 72.0854 72.2503 72.6880 73.6368 75.5800 77.6527 78.5926 79.5817 83.1345 86.9781 88.7917 89.0128 270.6434 687.4702 688.2166 690.8439 694.3690 696.2536 697.9896 890.0763 890.5346 898.5733 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 0.700171 -0.395673 -0.429479 -0.409102 -0.764090 0.528094 0.526131 0.509967 0.484545 0.486934 -0.838537 0.532793 -0.895772 0.511050 0.537501 0.509994 -0.856560 0.487314 -0.841887 0.507112 -0.859765 0.481550 0.487710 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 4.2998 9.3957 9.4295 9.4091 8.7641 0.4719 0.4739 0.4900 0.5155 0.5131 8.8385 0.4672 8.8958 0.4890 0.4625 0.4900 8.8566 0.5127 8.8419 0.4929 8.8598 0.5184 0.5123 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 0.7002 -0.3957 -0.4295 -0.4091 -0.7641 0.5281 0.5261 0.5100 0.4845 0.4869 -0.8385 0.5328 -0.8958 0.5110 0.5375 0.5100 -0.8566 0.4873 -0.8419 0.5071 -0.8598 0.4816 0.4877 3.6593 1.0025 0.9761 0.9926 1.8837 0.7451 0.7131 0.7278 0.7538 0.7480 1.7869 0.7394 1.7022 0.7650 0.7210 0.7661 1.7252 0.7474 1.7637 0.7296 1.7204 0.7622 0.7428 3.6593 1.0025 0.9761 0.9926 1.8837 0.7451 0.7131 0.7278 0.7538 0.7480 1.7869 0.7394 1.7022 0.7650 0.7210 0.7661 1.7252 0.7474 1.7637 0.7296 1.7204 0.7622 0.7428 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9608 0.7899 0.9294 0.8960 0.1446 0.2149 0.7334 0.5238 0.7118 0.7236 0.7450 0.7487 0.5880 0.4376 0.5513 0.5528 0.2138 0.2842 0.2129 0.7481 0.7292 0.7379 0 1 0 2 0 3 0 4 2 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 -0.007749143 -782.099297960156 -4.41607 5.63263 1.21656 1.44390 -2.53112 -1.08723 5.68469 -4.38116 1.30353 2.08837 5.30821 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:.2482,-.1386,-.6734;.5578,1.1419,-.2317;1.3874,-.6751,-1.3668;-.0053,-.9655,.4266;-.8742,-.054,-1.5887;-2.1199,.5035,-.9706;2.8436,-2.7605,.3061;2.701,.1628,1.9382;-1.2995,3.2141,.344;-3.63,-1.2656,1.4968;3.1965,-1.9094,.0024;2.501,-1.4961,-.5762;-2.9302,.893,-.4657;-2.6816,1.8546,-.2184;3.3214,-1.2441,.8744;-3.0113,.349,.3971;-2.2383,3.2764,.13;-2.2674,3.805,-.6763;3.4662,-.4278,1.9043;4.2278,.1464,1.745;-3.0305,-.5269,1.6556;-2.1536,-.9296,1.6865;-1.1023,-.9056,-1.9794; 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 664.4807928449 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 2.119e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:.2482,-.1386,-.6734;.5578,1.1419,-.2317;1.3874,-.6751,-1.3668;-.0053,-.9655,.4266;-.8742,-.054,-1.5887;-2.1199,.5035,-.9706;2.8436,-2.7605,.3061;2.701,.1628,1.9382;-1.2995,3.2141,.344;-3.63,-1.2656,1.4968;3.1965,-1.9094,.0024;2.501,-1.4961,-.5762;-2.9302,.893,-.4657;-2.6816,1.8546,-.2184;3.3214,-1.2441,.8744;-3.0113,.349,.3971;-2.2383,3.2764,.13;-2.2674,3.805,-.6763;3.4662,-.4278,1.9043;4.2278,.1464,1.745;-3.0305,-.5269,1.6556;-2.1536,-.9296,1.6865;-1.1023,-.9056,-1.9794; 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 1620 GEPOL Volume 1054.6800 GEPOL Surface-area 799.9354 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16152927 664.48079284 -1446.64232212 -2394.23685194 947.59452982 -0.14987768 -1559.39757145 777.23604217 2.00633718 46.000016477677 46.000016477677 92.000032955354 -49.262003226956 -4.187005609780 -53.449008836736 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 -682.0598 -681.5777 -681.5651 -532.4349 -531.7471 -531.7123 -531.0614 -531.0504 -530.4300 -192.0997 -35.7236 -34.5220 -34.2712 -32.8096 -32.2038 -31.5974 -31.0148 -30.8537 -30.1704 -18.1392 -17.9282 -17.4172 -17.3370 -17.2338 -17.1824 -16.5888 -16.5632 -16.0665 -15.3271 -15.1188 -14.1009 -13.7702 -13.2615 -13.0314 -12.9707 -12.8647 -12.7517 -12.5734 -12.1876 -12.0017 -11.6157 -11.5018 -11.3172 -10.9709 -10.7630 -10.3181 2.8599 3.2532 3.8189 4.2150 4.5914 5.3777 5.8966 5.9143 6.4723 6.7819 7.7369 8.4075 9.0203 9.3008 9.6735 9.7763 10.2745 12.5353 12.7559 13.4606 14.9286 21.0530 21.1776 21.5799 21.8922 22.7225 23.3494 23.4020 23.8269 23.8880 24.5972 25.4942 25.6205 25.8966 26.1880 26.6271 27.1033 27.2674 27.8311 28.2570 28.6732 29.5962 29.8588 30.5841 30.9217 31.0825 31.4770 31.5760 31.7068 31.8860 32.1593 32.5402 32.9616 33.1794 33.6591 33.9130 34.4820 34.9016 35.2634 35.7019 36.4519 36.5231 37.0918 37.5146 38.2451 38.9591 39.8234 40.7824 42.3789 44.8205 45.5718 45.9239 46.2068 46.3487 46.5896 46.8584 47.1130 47.2359 47.3724 47.4472 47.7593 47.8288 48.1319 48.2364 48.4525 48.5923 48.8490 49.1115 49.2364 49.5585 49.7836 50.6291 51.5649 51.7731 52.2666 53.0113 53.5326 56.5605 62.8631 64.4714 64.6793 64.9166 65.9259 65.9847 67.7392 67.7511 70.4328 71.6176 72.0988 72.2479 72.6817 73.6110 75.6866 77.6674 78.5965 79.6377 83.1159 86.9562 88.7849 88.9922 270.6233 687.4701 688.2359 690.8472 694.3675 696.2850 697.9938 890.0674 890.5254 898.5619 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 0.700885 -0.395520 -0.429974 -0.408964 -0.764094 0.528088 0.525830 0.510061 0.484627 0.486946 -0.838763 0.532726 -0.895821 0.511143 0.537315 0.509953 -0.856569 0.487308 -0.841959 0.507157 -0.859677 0.481507 0.487795 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 4.2991 9.3955 9.4300 9.4090 8.7641 0.4719 0.4742 0.4899 0.5154 0.5131 8.8388 0.4673 8.8958 0.4889 0.4627 0.4900 8.8566 0.5127 8.8420 0.4928 8.8597 0.5185 0.5122 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 0.7009 -0.3955 -0.4300 -0.4090 -0.7641 0.5281 0.5258 0.5101 0.4846 0.4869 -0.8388 0.5327 -0.8958 0.5111 0.5373 0.5100 -0.8566 0.4873 -0.8420 0.5072 -0.8597 0.4815 0.4878 3.6583 1.0028 0.9752 0.9929 1.8838 0.7452 0.7134 0.7277 0.7536 0.7480 1.7865 0.7393 1.7021 0.7649 0.7211 0.7663 1.7252 0.7474 1.7636 0.7295 1.7206 0.7622 0.7428 3.6583 1.0028 0.9752 0.9929 1.8838 0.7452 0.7134 0.7277 0.7536 0.7480 1.7865 0.7393 1.7021 0.7649 0.7211 0.7663 1.7252 0.7474 1.7636 0.7295 1.7206 0.7622 0.7428 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9613 0.7881 0.9297 0.8960 0.1455 0.2151 0.7333 0.5237 0.7121 0.7234 0.7450 0.7487 0.5871 0.4378 0.5512 0.5528 0.2137 0.2841 0.2131 0.7482 0.7291 0.7381 0 1 0 2 0 3 0 4 2 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 -0.007749388 -782.099317143568 -4.44149 5.64415 1.20266 1.41167 -2.51200 -1.10033 5.66378 -4.35941 1.30438 2.08771 5.30654 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:.2482,-.1386,-.6734;.5578,1.1419,-.2317;1.3874,-.6751,-1.3668;-.0053,-.9655,.4266;-.8742,-.054,-1.5887;-2.1199,.5035,-.9706;2.8436,-2.7605,.3061;2.701,.1628,1.9382;-1.2995,3.2141,.344;-3.63,-1.2656,1.4968;3.1965,-1.9094,.0024;2.501,-1.4961,-.5762;-2.9302,.893,-.4657;-2.6816,1.8546,-.2184;3.3214,-1.2441,.8744;-3.0113,.349,.3971;-2.2383,3.2764,.13;-2.2674,3.805,-.6763;3.4662,-.4278,1.9043;4.2278,.1464,1.745;-3.0305,-.5269,1.6556;-2.1536,-.9296,1.6865;-1.1023,-.9056,-1.9794; 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 664.4807928449 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 2.119e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 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:.2482,-.1386,-.6734;.5578,1.1419,-.2317;1.3874,-.6751,-1.3668;-.0053,-.9655,.4266;-.8742,-.054,-1.5887;-2.1199,.5035,-.9706;2.8436,-2.7605,.3061;2.701,.1628,1.9382;-1.2995,3.2141,.344;-3.63,-1.2656,1.4968;3.1965,-1.9094,.0024;2.501,-1.4961,-.5762;-2.9302,.893,-.4657;-2.6816,1.8546,-.2184;3.3214,-1.2441,.8744;-3.0113,.349,.3971;-2.2383,3.2764,.13;-2.2674,3.805,-.6763;3.4662,-.4278,1.9043;4.2278,.1464,1.745;-3.0305,-.5269,1.6556;-2.1536,-.9296,1.6865;-1.1023,-.9056,-1.9794; 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 1620 GEPOL Volume 1054.6800 GEPOL Surface-area 799.9354 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16153941 664.48079284 -1446.64233226 -2394.23738856 947.59505631 -0.14987761 -1559.39827881 777.23673940 2.00633629 46.000016476033 46.000016476033 92.000032952066 -49.262022388435 -4.187006472595 -53.449028861031 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 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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 -682.0591 -681.5772 -681.5651 -532.4426 -531.7460 -531.7105 -531.0596 -531.0507 -530.4352 -192.1011 -35.7237 -34.5220 -34.2715 -32.8113 -32.2031 -31.5973 -31.0143 -30.8534 -30.1728 -18.1406 -17.9290 -17.4167 -17.3373 -17.2346 -17.1820 -16.5886 -16.5627 -16.0672 -15.3274 -15.1194 -14.1017 -13.7703 -13.2616 -13.0315 -12.9705 -12.8655 -12.7521 -12.5732 -12.1877 -12.0020 -11.6158 -11.5020 -11.3184 -10.9706 -10.7626 -10.3199 2.8598 3.2533 3.8191 4.2148 4.5905 5.3778 5.8968 5.9142 6.4717 6.7820 7.7367 8.4073 9.0199 9.3006 9.6738 9.7758 10.2741 12.5348 12.7547 13.4597 14.9279 21.0528 21.1778 21.5797 21.8922 22.7228 23.3490 23.4019 23.8267 23.8878 24.5968 25.4943 25.6205 25.8962 26.1881 26.6266 27.1035 27.2672 27.8306 28.2572 28.6731 29.5955 29.8584 30.5837 30.9214 31.0822 31.4769 31.5755 31.7065 31.8860 32.1590 32.5401 32.9615 33.1791 33.6588 33.9128 34.4817 34.9014 35.2633 35.7017 36.4521 36.5227 37.0915 37.5144 38.2448 38.9589 39.8226 40.7818 42.3788 44.8200 45.5709 45.9227 46.2067 46.3488 46.5897 46.8584 47.1131 47.2358 47.3724 47.4471 47.7591 47.8292 48.1319 48.2363 48.4520 48.5923 48.8487 49.1105 49.2360 49.5583 49.7835 50.6288 51.5640 51.7726 52.2660 53.0114 53.5323 56.5599 62.8618 64.4716 64.6796 64.9167 65.9249 65.9838 67.7380 67.7502 70.4319 71.6179 72.0993 72.2479 72.6813 73.6101 75.6858 77.6679 78.5964 79.6370 83.1146 86.9555 88.7843 88.9916 270.6220 687.4706 688.2345 690.8479 694.3638 696.2810 697.9946 890.0680 890.5255 898.5622 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 0.700901 -0.395500 -0.429959 -0.408936 -0.764177 0.528097 0.525866 0.510060 0.484622 0.486933 -0.838921 0.532768 -0.895784 0.511133 0.537329 0.509944 -0.856547 0.487297 -0.841930 0.507144 -0.859681 0.481528 0.487815 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 4.2991 9.3955 9.4300 9.4089 8.7642 0.4719 0.4741 0.4899 0.5154 0.5131 8.8389 0.4672 8.8958 0.4889 0.4627 0.4901 8.8565 0.5127 8.8419 0.4929 8.8597 0.5185 0.5122 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 0.7009 -0.3955 -0.4300 -0.4089 -0.7642 0.5281 0.5259 0.5101 0.4846 0.4869 -0.8389 0.5328 -0.8958 0.5111 0.5373 0.5099 -0.8565 0.4873 -0.8419 0.5071 -0.8597 0.4815 0.4878 3.6583 1.0028 0.9752 0.9929 1.8837 0.7452 0.7133 0.7277 0.7536 0.7480 1.7863 0.7393 1.7021 0.7649 0.7211 0.7663 1.7252 0.7474 1.7636 0.7295 1.7206 0.7622 0.7428 3.6583 1.0028 0.9752 0.9929 1.8837 0.7452 0.7133 0.7277 0.7536 0.7480 1.7863 0.7393 1.7021 0.7649 0.7211 0.7663 1.7252 0.7474 1.7636 0.7295 1.7206 0.7622 0.7428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9613 0.7880 0.9297 0.8960 0.1456 0.2150 0.7333 0.5237 0.7120 0.7234 0.7450 0.7487 0.5869 0.4378 0.5512 0.5528 0.2137 0.2842 0.2131 0.7482 0.7291 0.7380 0 1 0 2 0 3 0 4 2 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 -0.007749388 -782.099327283590 -4.44149 5.64396 1.20247 1.41167 -2.51187 -1.10020 5.66378 -4.35923 1.30456 2.08764 5.30636