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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2198,-.8272,.5131;-.8192,-1.451,-.1768;.2774,.5441,.1401;-.0253,-.9117,1.8862;1.5298,-1.3823,.1705;-1.1392,1.4429,.2337;2.1297,-1.0236,-1.0231;5.4177,.2199,-2.0693;-2.1887,1.7396,3.366;-4.388,.4429,-.7223;2.6198,-.7445,-1.9314;2.0415,-.1236,-2.4006;-2.0293,1.8274,.4147;-2.2653,1.5333,1.3827;3.5067,-.2469,-1.7114;-2.6936,1.3752,-.2469;-2.5188,1.0666,2.7583;-1.9249,.3147,2.8828;4.7605,.4507,-1.4005;5.1097,.0884,-.5769;-3.5944,.718,-1.1976;-3.1709,-.1083,-1.4613;1.5754,-2.3408,.2787; 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 651.4335289601 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 1.892e-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 0.015 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2198,-.8272,.5131;-.8192,-1.451,-.1768;.2774,.5441,.1401;-.0253,-.9117,1.8862;1.5298,-1.3823,.1705;-1.1392,1.4429,.2337;2.1297,-1.0236,-1.0231;5.4177,.2199,-2.0693;-2.1887,1.7396,3.366;-4.388,.4429,-.7223;2.6198,-.7445,-1.9314;2.0415,-.1236,-2.4006;-2.0293,1.8274,.4147;-2.2653,1.5333,1.3827;3.5067,-.2469,-1.7114;-2.6936,1.3752,-.2469;-2.5188,1.0666,2.7583;-1.9249,.3147,2.8828;4.7605,.4507,-1.4005;5.1097,.0884,-.5769;-3.5944,.718,-1.1976;-3.1709,-.1083,-1.4613;1.5754,-2.3408,.2787; 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 1632 GEPOL Volume 1059.1919 GEPOL Surface-area 811.4496 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16192489 651.43352896 -1433.59545385 -2368.68077071 935.08531687 -0.14775733 -1559.39804425 777.23611937 2.00633759 45.999992795795 45.999992795795 91.999985591590 -49.262636812406 -4.187061220572 -53.449698032978 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 -682.0494 -681.5896 -681.5616 -532.0540 -532.0251 -531.2315 -531.2223 -531.2130 -530.6612 -192.1790 -35.7390 -34.5361 -34.2630 -32.4733 -32.4352 -31.1980 -31.1049 -30.9904 -30.3806 -17.9636 -17.7137 -17.6429 -17.6016 -17.1798 -16.7068 -16.7002 -16.6940 -16.0653 -15.2766 -15.2196 -13.9531 -13.8355 -13.2075 -13.1329 -12.9589 -12.9182 -12.6623 -12.5039 -12.1890 -12.1737 -11.5984 -11.3634 -11.0985 -11.0868 -10.9410 -10.4766 3.0070 3.2955 3.8049 4.2067 4.7231 5.5869 5.7599 5.8325 5.9679 7.3404 7.8580 8.0903 8.3603 9.3189 9.5625 9.8251 10.4691 12.5455 12.8091 13.0933 14.7982 20.4714 20.9047 21.9803 22.4538 22.7910 22.9456 23.7675 24.1000 24.2391 24.6955 25.6467 25.7542 25.9371 26.0316 26.2714 26.7316 27.4104 27.7517 28.1376 28.7122 29.6234 30.1054 30.6715 30.9496 31.2612 31.4264 31.6563 31.7640 32.1025 32.2056 32.4577 32.7626 32.9758 33.3598 33.5118 34.1015 34.7130 35.1123 35.6214 35.9161 36.4213 36.6039 37.4405 37.7990 39.3067 40.1046 40.7057 42.2582 44.8774 45.6908 46.0317 46.2415 46.3248 46.4671 46.8566 47.2842 47.3267 47.4088 47.6389 47.6562 47.6684 48.0350 48.2196 48.6660 48.7637 48.8187 48.9361 49.2312 49.3967 49.7047 50.1820 51.2640 51.8814 52.3672 52.7059 53.5804 56.2174 62.1991 64.6567 64.7046 64.8510 65.4737 66.1439 67.2314 68.0007 70.5730 71.4409 71.9346 71.9669 72.4186 73.4059 76.5974 77.5773 78.4862 80.1893 82.6459 87.2931 88.7532 88.9249 270.5327 687.5163 688.1842 691.3039 693.6226 697.2153 697.3194 889.8070 890.6142 898.6061 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 0.711043 -0.399934 -0.423193 -0.400541 -0.773814 0.521561 0.545733 0.492261 0.491542 0.492286 -0.860726 0.517732 -0.878305 0.518614 0.521346 0.520396 -0.856881 0.487427 -0.852765 0.492045 -0.852425 0.490546 0.496051 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 4.2890 9.3999 9.4232 9.4005 8.7738 0.4784 0.4543 0.5077 0.5085 0.5077 8.8607 0.4823 8.8783 0.4814 0.4787 0.4796 8.8569 0.5126 8.8528 0.5080 8.8524 0.5095 0.5039 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 0.7110 -0.3999 -0.4232 -0.4005 -0.7738 0.5216 0.5457 0.4923 0.4915 0.4923 -0.8607 0.5177 -0.8783 0.5186 0.5213 0.5204 -0.8569 0.4874 -0.8528 0.4920 -0.8524 0.4905 0.4961 3.6454 1.0049 0.9816 1.0002 1.8748 0.7518 0.7166 0.7430 0.7438 0.7430 1.7448 0.7216 1.7283 0.7542 0.7507 0.7520 1.7305 0.7571 1.7354 0.7432 1.7364 0.7469 0.7350 3.6454 1.0049 0.9816 1.0002 1.8748 0.7518 0.7166 0.7430 0.7438 0.7430 1.7448 0.7216 1.7283 0.7542 0.7507 0.7520 1.7305 0.7571 1.7354 0.7432 1.7364 0.7469 0.7350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9657 0.8057 0.9448 0.8586 0.1298 0.2502 0.7254 0.6175 0.4586 0.7433 0.7444 0.7433 0.7184 0.5172 0.5231 0.5190 0.2313 0.2322 0.2333 0.7312 0.7434 0.7414 0 1 0 2 0 3 0 4 2 5 4 6 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 -0.007434789 -782.100304058185 1.96423 -0.27888 1.68536 5.90173 -5.53877 0.36296 -5.02954 3.70087 -1.32866 2.17658 5.53244 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2195,-.8273,.5131;-.8188,-1.4511,-.1779;.2768,.5445,.1405;-.0266,-.912,1.8856;1.5297,-1.3818,.1715;-1.1388,1.4447,.2349;2.1312,-1.0256,-1.0231;5.4173,.218,-2.0711;-2.1929,1.7388,3.3694;-4.389,.4438,-.7265;2.621,-.7448,-1.932;2.0418,-.1246,-2.4004;-2.0297,1.8277,.4148;-2.2632,1.5382,1.3849;3.5069,-.2457,-1.713;-2.6935,1.3682,-.2425;-2.5205,1.0666,2.7591;-1.9268,.315,2.8842;4.7615,.4505,-1.4024;5.1115,.0889,-.579;-3.5936,.7188,-1.1991;-3.1697,-.1076,-1.4629;1.5765,-2.3395,.2808; 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 651.3538857589 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 1.899e-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 0.035 sec Total time needed 0.041 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2195,-.8273,.5131;-.8188,-1.4511,-.1779;.2768,.5445,.1405;-.0266,-.912,1.8856;1.5297,-1.3818,.1715;-1.1388,1.4447,.2349;2.1312,-1.0256,-1.0231;5.4173,.218,-2.0711;-2.1929,1.7388,3.3694;-4.389,.4438,-.7265;2.621,-.7448,-1.932;2.0418,-.1246,-2.4004;-2.0297,1.8277,.4148;-2.2632,1.5382,1.3849;3.5069,-.2457,-1.713;-2.6935,1.3682,-.2425;-2.5205,1.0666,2.7591;-1.9268,.315,2.8842;4.7615,.4505,-1.4024;5.1115,.0889,-.579;-3.5936,.7188,-1.1991;-3.1697,-.1076,-1.4629;1.5765,-2.3395,.2808; 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 1633 GEPOL Volume 1059.2758 GEPOL Surface-area 811.6411 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16190115 651.35388576 -1433.51578691 -2368.52370865 935.00792174 -0.14780751 -1559.39963976 777.23773862 2.00633547 45.999991731158 45.999991731158 91.999983462317 -49.262817841181 -4.187053332845 -53.449871174026 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 -682.0450 -681.5918 -681.5594 -532.0545 -532.0255 -531.2286 -531.2259 -531.2096 -530.6663 -192.1777 -35.7374 -34.5342 -34.2634 -32.4732 -32.4359 -31.1953 -31.1130 -30.9888 -30.3866 -17.9643 -17.7120 -17.6395 -17.6020 -17.1802 -16.7099 -16.7026 -16.6928 -16.0670 -15.2764 -15.2195 -13.9531 -13.8346 -13.2091 -13.1293 -12.9585 -12.9161 -12.6623 -12.5053 -12.1884 -12.1728 -11.5977 -11.3642 -11.1009 -11.0882 -10.9413 -10.4789 3.0078 3.2972 3.8042 4.2089 4.7262 5.5858 5.7601 5.8321 5.9714 7.3402 7.8542 8.0920 8.3592 9.3204 9.5633 9.8134 10.4533 12.5457 12.8107 13.0920 14.7990 20.4767 20.9038 21.9792 22.4575 22.8001 22.9425 23.7673 24.1091 24.2368 24.6919 25.6533 25.7581 25.9340 26.0326 26.2774 26.7478 27.4155 27.7539 28.1341 28.7135 29.6267 30.1067 30.6690 30.9545 31.2629 31.4253 31.6553 31.7673 32.1001 32.2033 32.4536 32.7666 32.9745 33.3578 33.5136 34.1046 34.7120 35.1041 35.6221 35.9043 36.4179 36.6007 37.4405 37.7947 39.3057 40.1066 40.7083 42.2596 44.8795 45.6932 46.0303 46.2404 46.3281 46.4675 46.8590 47.2805 47.3222 47.4067 47.6370 47.6544 47.6652 48.0288 48.2187 48.6846 48.7609 48.8129 48.9334 49.2292 49.3907 49.7013 50.1792 51.2616 51.8776 52.3703 52.6931 53.5739 56.2164 62.2075 64.6608 64.7135 64.8633 65.4763 66.1444 67.2314 68.0106 70.5728 71.4319 71.9302 71.9828 72.4247 73.4212 76.5977 77.5579 78.4517 80.1452 82.6495 87.2911 88.7507 88.9274 270.5374 687.5122 688.1763 691.3157 693.6145 697.1974 697.3199 889.8059 890.6177 898.6041 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 0.710922 -0.399945 -0.423312 -0.400408 -0.773678 0.521486 0.545756 0.492220 0.491549 0.492268 -0.860669 0.517690 -0.878173 0.518596 0.521367 0.520413 -0.856891 0.487376 -0.852813 0.492062 -0.852381 0.490536 0.496026 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 4.2891 9.3999 9.4233 9.4004 8.7737 0.4785 0.4542 0.5078 0.5085 0.5077 8.8607 0.4823 8.8782 0.4814 0.4786 0.4796 8.8569 0.5126 8.8528 0.5079 8.8524 0.5095 0.5040 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 0.7109 -0.3999 -0.4233 -0.4004 -0.7737 0.5215 0.5458 0.4922 0.4915 0.4923 -0.8607 0.5177 -0.8782 0.5186 0.5214 0.5204 -0.8569 0.4874 -0.8528 0.4921 -0.8524 0.4905 0.4960 3.6455 1.0049 0.9814 1.0003 1.8751 0.7519 0.7166 0.7430 0.7438 0.7430 1.7449 0.7216 1.7284 0.7543 0.7507 0.7519 1.7305 0.7572 1.7353 0.7431 1.7364 0.7469 0.7349 3.6455 1.0049 0.9814 1.0003 1.8751 0.7519 0.7166 0.7430 0.7438 0.7430 1.7449 0.7216 1.7284 0.7543 0.7507 0.7519 1.7305 0.7572 1.7353 0.7431 1.7364 0.7469 0.7349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9656 0.8055 0.9451 0.8587 0.1298 0.2503 0.7254 0.6176 0.4586 0.7433 0.7444 0.7434 0.7184 0.5173 0.5233 0.5189 0.2312 0.2321 0.2334 0.7313 0.7434 0.7414 0 1 0 2 0 3 0 4 2 5 4 6 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 -0.007432356 -782.100302527226 1.96772 -0.28192 1.68580 5.90036 -5.54036 0.36000 -5.02247 3.70245 -1.32002 2.17117 5.51867 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2191,-.8274,.5137;-.8187,-1.451,-.1782;.276,.545,.142;-.0275,-.9128,1.8858;1.5294,-1.3811,.1726;-1.1396,1.445,.2381;2.1323,-1.0252,-1.0224;5.4177,.2169,-2.0742;-2.1947,1.7406,3.37;-4.3873,.4437,-.727;2.6225,-.7459,-1.9324;2.0434,-.1267,-2.4015;-2.0305,1.8281,.4176;-2.2692,1.5299,1.3839;3.5078,-.2457,-1.7154;-2.6919,1.3752,-.247;-2.5238,1.0664,2.7624;-1.9307,.3151,2.8889;4.7632,.4499,-1.4053;5.1142,.0891,-.5823;-3.5926,.7193,-1.2004;-3.1665,-.1065,-1.4628;1.5782,-2.3381,.2827; 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 651.2063188632 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 1.904e-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 0.009 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2191,-.8274,.5137;-.8187,-1.451,-.1782;.276,.545,.142;-.0275,-.9128,1.8858;1.5294,-1.3811,.1726;-1.1396,1.445,.2381;2.1323,-1.0252,-1.0224;5.4177,.2169,-2.0742;-2.1947,1.7406,3.37;-4.3873,.4437,-.727;2.6225,-.7459,-1.9324;2.0434,-.1267,-2.4015;-2.0305,1.8281,.4176;-2.2692,1.5299,1.3839;3.5078,-.2457,-1.7154;-2.6919,1.3752,-.247;-2.5238,1.0664,2.7624;-1.9307,.3151,2.8889;4.7632,.4499,-1.4053;5.1142,.0891,-.5823;-3.5926,.7193,-1.2004;-3.1665,-.1065,-1.4628;1.5782,-2.3381,.2827; 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 1630 GEPOL Volume 1059.3718 GEPOL Surface-area 811.7899 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16189152 651.20631886 -1433.36821038 -2368.22827696 934.86006657 -0.14781333 -1559.40046291 777.23857139 2.00633437 45.999991518377 45.999991518377 91.999983036754 -49.262871419174 -4.187014611334 -53.449886030509 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 -682.0435 -681.5887 -681.5594 -532.0577 -532.0307 -531.2357 -531.2194 -531.2123 -530.6622 -192.1766 -35.7359 -34.5323 -34.2634 -32.4737 -32.4378 -31.1945 -31.1148 -30.9893 -30.3891 -17.9646 -17.7112 -17.6375 -17.6018 -17.1811 -16.7111 -16.7035 -16.6947 -16.0680 -15.2758 -15.2191 -13.9530 -13.8351 -13.2089 -13.1306 -12.9584 -12.9182 -12.6633 -12.5067 -12.1881 -12.1720 -11.5967 -11.3643 -11.0996 -11.0878 -10.9401 -10.4783 3.0061 3.2988 3.8025 4.2121 4.7302 5.5849 5.7585 5.8306 5.9768 7.3406 7.8490 8.0880 8.3556 9.3202 9.5534 9.8084 10.4432 12.5470 12.8126 13.0939 14.8019 20.4784 20.9025 21.9866 22.4607 22.7948 22.9477 23.7654 24.1041 24.2457 24.6989 25.6535 25.7580 25.9313 26.0340 26.2871 26.7334 27.4078 27.7580 28.1402 28.7154 29.6296 30.1070 30.6737 30.9486 31.2678 31.4298 31.6620 31.7616 32.1000 32.1988 32.4536 32.7652 32.9696 33.3567 33.5116 34.1051 34.7132 35.1166 35.6258 35.9208 36.4152 36.6033 37.4400 37.7954 39.2824 40.0968 40.7127 42.2603 44.8812 45.6961 46.0354 46.2386 46.3297 46.4642 46.8536 47.2871 47.3227 47.4132 47.6362 47.6542 47.6685 48.0244 48.2148 48.6611 48.7561 48.8061 48.9283 49.2178 49.3836 49.6936 50.1757 51.2554 51.8691 52.3594 52.6915 53.5811 56.2255 62.2197 64.6503 64.7267 64.8451 65.4753 66.1440 67.2324 68.0183 70.5768 71.4400 71.9340 72.0024 72.4072 73.4363 76.5970 77.5465 78.4186 80.1045 82.6501 87.2911 88.7492 88.9314 270.5428 687.5030 688.1787 691.2855 693.6113 697.1832 697.3057 889.8019 890.6243 898.6042 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 0.710697 -0.399985 -0.423530 -0.400166 -0.773394 0.521473 0.545774 0.492122 0.491561 0.492315 -0.860604 0.517648 -0.878051 0.518655 0.521376 0.520292 -0.856904 0.487366 -0.852786 0.492025 -0.852449 0.490567 0.495998 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 4.2893 9.4000 9.4235 9.4002 8.7734 0.4785 0.4542 0.5079 0.5084 0.5077 8.8606 0.4824 8.8781 0.4813 0.4786 0.4797 8.8569 0.5126 8.8528 0.5080 8.8524 0.5094 0.5040 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 0.7107 -0.4000 -0.4235 -0.4002 -0.7734 0.5215 0.5458 0.4921 0.4916 0.4923 -0.8606 0.5176 -0.8781 0.5187 0.5214 0.5203 -0.8569 0.4874 -0.8528 0.4920 -0.8524 0.4906 0.4960 3.6457 1.0048 0.9811 1.0006 1.8755 0.7519 0.7165 0.7430 0.7438 0.7430 1.7451 0.7216 1.7288 0.7542 0.7507 0.7521 1.7304 0.7571 1.7352 0.7432 1.7364 0.7469 0.7349 3.6457 1.0048 0.9811 1.0006 1.8755 0.7519 0.7165 0.7430 0.7438 0.7430 1.7451 0.7216 1.7288 0.7542 0.7507 0.7521 1.7304 0.7571 1.7352 0.7432 1.7364 0.7469 0.7349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9655 0.8052 0.9456 0.8590 0.1298 0.2503 0.7254 0.6176 0.4585 0.7434 0.7444 0.7433 0.7185 0.5175 0.5234 0.5191 0.2310 0.2319 0.2334 0.7314 0.7435 0.7414 0 1 0 2 0 3 0 4 2 5 4 6 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 -0.007429180 -782.100319569599 1.97349 -0.28421 1.68929 5.90140 -5.54104 0.36036 -5.03212 3.70325 -1.32887 2.17932 5.53939 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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2191,-.8274,.5137;-.8187,-1.451,-.1782;.276,.545,.142;-.0275,-.9128,1.8858;1.5294,-1.3811,.1726;-1.1396,1.445,.2381;2.1323,-1.0252,-1.0224;5.4177,.2169,-2.0742;-2.1947,1.7406,3.37;-4.3873,.4437,-.727;2.6225,-.7459,-1.9324;2.0434,-.1267,-2.4015;-2.0305,1.8281,.4176;-2.2692,1.5299,1.3839;3.5078,-.2457,-1.7154;-2.6919,1.3752,-.247;-2.5238,1.0664,2.7624;-1.9307,.3151,2.8889;4.7632,.4499,-1.4053;5.1142,.0891,-.5823;-3.5926,.7193,-1.2004;-3.1665,-.1065,-1.4628;1.5782,-2.3381,.2827; 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 651.2063188632 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 1.904e-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;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2191,-.8274,.5137;-.8187,-1.451,-.1782;.276,.545,.142;-.0275,-.9128,1.8858;1.5294,-1.3811,.1726;-1.1396,1.445,.2381;2.1323,-1.0252,-1.0224;5.4177,.2169,-2.0742;-2.1947,1.7406,3.37;-4.3873,.4437,-.727;2.6225,-.7459,-1.9324;2.0434,-.1267,-2.4015;-2.0305,1.8281,.4176;-2.2692,1.5299,1.3839;3.5078,-.2457,-1.7154;-2.6919,1.3752,-.247;-2.5238,1.0664,2.7624;-1.9307,.3151,2.8889;4.7632,.4499,-1.4053;5.1142,.0891,-.5823;-3.5926,.7193,-1.2004;-3.1665,-.1065,-1.4628;1.5782,-2.3381,.2827; 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 1630 GEPOL Volume 1059.3718 GEPOL Surface-area 811.7899 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16185158 651.20631886 -1433.36817045 -2368.22776383 934.85959338 -0.14781904 -1559.39963496 777.23778338 2.00633534 45.999991516500 45.999991516500 91.999983033001 -49.262973032079 -4.187019853796 -53.449992885875 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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36.4153 36.6033 37.4401 37.7953 39.2825 40.0970 40.7132 42.2601 44.8813 45.6960 46.0350 46.2387 46.3295 46.4643 46.8540 47.2889 47.3237 47.4142 47.6372 47.6557 47.6697 48.0250 48.2155 48.6627 48.7563 48.8068 48.9283 49.2183 49.3836 49.6938 50.1763 51.2555 51.8695 52.3595 52.6922 53.5813 56.2256 62.2202 64.6518 64.7278 64.8464 65.4755 66.1445 67.2326 68.0187 70.5771 71.4401 71.9354 72.0035 72.4083 73.4368 76.5974 77.5463 78.4185 80.1043 82.6504 87.2912 88.7493 88.9314 270.5432 687.5068 688.1808 691.2908 693.6137 697.1847 697.3060 889.8011 890.6235 898.6036 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 0.710621 -0.399998 -0.423589 -0.400102 -0.773272 0.521488 0.545675 0.492108 0.491525 0.492288 -0.860554 0.517658 -0.878031 0.518645 0.521387 0.520298 -0.856845 0.487338 -0.852768 0.491998 -0.852418 0.490537 0.496011 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 4.2894 9.4000 9.4236 9.4001 8.7733 0.4785 0.4543 0.5079 0.5085 0.5077 8.8606 0.4823 8.8780 0.4814 0.4786 0.4797 8.8568 0.5127 8.8528 0.5080 8.8524 0.5095 0.5040 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 0.7106 -0.4000 -0.4236 -0.4001 -0.7733 0.5215 0.5457 0.4921 0.4915 0.4923 -0.8606 0.5177 -0.8780 0.5186 0.5214 0.5203 -0.8568 0.4873 -0.8528 0.4920 -0.8524 0.4905 0.4960 3.6458 1.0048 0.9810 1.0006 1.8756 0.7519 0.7167 0.7431 0.7438 0.7430 1.7452 0.7216 1.7289 0.7542 0.7507 0.7522 1.7304 0.7571 1.7352 0.7432 1.7365 0.7469 0.7349 3.6458 1.0048 0.9810 1.0006 1.8756 0.7519 0.7167 0.7431 0.7438 0.7430 1.7452 0.7216 1.7289 0.7542 0.7507 0.7522 1.7304 0.7571 1.7352 0.7432 1.7365 0.7469 0.7349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9655 0.8051 0.9457 0.8591 0.1299 0.2504 0.7254 0.6175 0.4586 0.7434 0.7444 0.7433 0.7185 0.5175 0.5234 0.5191 0.2310 0.2319 0.2334 0.7315 0.7435 0.7414 0 1 0 2 0 3 0 4 2 5 4 6 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 -0.007429180 -782.100279631524 1.97349 -0.28403 1.68946 5.90140 -5.54119 0.36021 -5.03212 3.70340 -1.32872 2.17934 5.53945