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:-.1881,-.4,-.7701;.4641,-1.4416,-.1088;-.8023,.4479,.144;.7941,.3505,-1.4888;-1.1963,-.8875,-1.7071;-2.4813,-1.2045,-1.3101;2.1198,.9486,-.629;3.8689,-1.234,1.3189;2.8374,4.0611,.6439;-4.4958,.6624,.8203;2.8943,1.193,-.0691;2.6828,2.0814,.4263;-3.4929,-1.4095,-1.033;-3.7154,-.8887,-.1612;3.0072,.4308,.6273;-3.5711,-2.3541,-.8374;2.4134,3.3464,1.1334;2.8742,3.3247,1.9809;3.1316,-.6762,1.5947;2.3467,-1.2208,1.4617;-3.997,-.1276,1.0608;-3.1477,.2028,1.3779;-.8685,-1.5734,-2.3019; 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 650.4965367466 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 1.980e-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 0.009 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:-.1881,-.4,-.7701;.4641,-1.4416,-.1088;-.8023,.4479,.144;.7941,.3505,-1.4888;-1.1963,-.8875,-1.7071;-2.4813,-1.2045,-1.3101;2.1198,.9486,-.629;3.8689,-1.234,1.3189;2.8374,4.0611,.6439;-4.4958,.6624,.8203;2.8943,1.193,-.0691;2.6828,2.0814,.4263;-3.4929,-1.4095,-1.033;-3.7154,-.8887,-.1612;3.0072,.4308,.6273;-3.5711,-2.3541,-.8374;2.4134,3.3464,1.1334;2.8742,3.3247,1.9809;3.1316,-.6762,1.5947;2.3467,-1.2208,1.4617;-3.997,-.1276,1.0608;-3.1477,.2028,1.3779;-.8685,-1.5734,-2.3019; 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 1635 GEPOL Volume 1059.9903 GEPOL Surface-area 804.7329 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16292476 650.49653675 -1432.65946151 -2367.29705488 934.63759337 -0.14464400 -1559.40440798 777.24148321 2.00633193 45.999962325333 45.999962325333 91.999924650666 -49.264177319430 -4.187041939021 -53.451219258451 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 -681.9450 -681.6261 -681.6167 -532.0403 -532.0255 -531.2236 -531.2028 -531.1995 -530.6624 -192.1733 -35.7159 -34.4553 -34.3465 -32.4542 -32.4405 -31.1843 -31.1149 -30.9851 -30.3927 -17.9915 -17.6692 -17.6394 -17.5758 -17.2941 -16.7364 -16.7241 -16.6861 -16.1012 -15.3565 -15.1646 -13.9628 -13.7366 -13.2558 -13.0673 -12.9477 -12.8508 -12.6897 -12.4622 -12.2182 -12.0333 -11.6171 -11.4437 -11.1847 -11.0381 -10.9174 -10.4948 3.0635 3.2798 3.8345 4.1950 4.8567 5.4953 5.7040 5.8635 5.9827 7.5351 7.7552 7.8847 8.4505 9.3045 9.6959 9.8679 10.3103 12.3563 12.6743 13.3507 14.8569 20.7134 21.5338 21.8936 22.4528 22.5792 22.9395 23.7633 23.9270 24.2552 24.8882 25.3821 25.4627 25.9452 26.0497 26.3595 26.6748 27.3874 27.7291 28.2629 28.7862 29.6553 29.8127 30.3715 30.9779 31.2257 31.2728 31.6172 31.8209 32.1099 32.1879 32.4076 32.6863 33.1168 33.6505 33.7890 34.1705 34.6751 35.0676 35.5745 35.9545 36.5604 37.1887 37.5253 37.8639 38.7215 40.1395 40.9783 42.6719 44.8607 45.6834 46.0992 46.2658 46.3629 46.5873 46.8029 47.1862 47.3536 47.4341 47.6459 47.6571 47.6929 48.0380 48.2798 48.6168 48.6301 48.9060 48.9235 49.2371 49.6701 50.0135 50.1381 51.4540 51.7165 52.1989 52.7403 53.1538 56.1081 62.1243 64.6672 64.7043 64.9627 65.3664 66.5551 66.8737 68.4720 70.2479 71.8801 71.9790 72.0584 72.5479 73.4436 76.5221 77.3184 78.5358 80.2822 82.6427 87.1143 88.7267 88.9863 270.5089 687.4844 688.0287 691.2315 693.9540 697.2223 697.4985 889.8702 890.4472 898.4417 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 0.713642 -0.401144 -0.397473 -0.424245 -0.771565 0.545797 0.524319 0.491537 0.491751 0.492471 -0.883777 0.521311 -0.858132 0.521550 0.519593 0.516610 -0.852792 0.491448 -0.856553 0.486431 -0.854195 0.488365 0.495052 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 4.2864 9.4011 9.3975 9.4242 8.7716 0.4542 0.4757 0.5085 0.5082 0.5075 8.8838 0.4787 8.8581 0.4785 0.4804 0.4834 8.8528 0.5086 8.8566 0.5136 8.8542 0.5116 0.5049 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 0.7136 -0.4011 -0.3975 -0.4242 -0.7716 0.5458 0.5243 0.4915 0.4918 0.4925 -0.8838 0.5213 -0.8581 0.5215 0.5196 0.5166 -0.8528 0.4914 -0.8566 0.4864 -0.8542 0.4884 0.4951 3.6397 1.0042 1.0008 0.9830 1.8754 0.7157 0.7500 0.7439 0.7433 0.7428 1.7185 0.7520 1.7490 0.7498 0.7531 0.7228 1.7354 0.7437 1.7306 0.7580 1.7337 0.7525 0.7373 3.6397 1.0042 1.0008 0.9830 1.8754 0.7157 0.7500 0.7439 0.7433 0.7428 1.7185 0.7520 1.7490 0.7498 0.7531 0.7228 1.7354 0.7437 1.7306 0.7580 1.7337 0.7525 0.7373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9447 0.9530 0.8104 0.8625 0.1333 0.2466 0.7267 0.4621 0.6105 0.7443 0.7437 0.7433 0.5205 0.5214 0.2315 0.5166 0.7206 0.2324 0.2321 0.7440 0.7327 0.7381 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007351839 -782.101121256578 0.87820 -0.28348 0.59473 3.47435 -3.19000 0.28435 5.98154 -4.66266 1.31888 1.47445 3.74775 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:-.1858,-.402,-.7677;.4696,-1.4461,-.1108;-.7993,.4387,.1526;.7924,.3523,-1.4865;-1.1951,-.8872,-1.705;-2.482,-1.2039,-1.3101;2.1222,.9481,-.6326;3.8656,-1.236,1.3207;2.8341,4.0608,.6448;-4.4969,.6621,.8242;2.8958,1.1932,-.072;2.6826,2.0805,.4244;-3.4942,-1.4098,-1.0341;-3.7192,-.8839,-.1654;3.0109,.4307,.624;-3.57,-2.3548,-.834;2.41,3.344,1.132;2.8673,3.3224,1.9815;3.1305,-.6739,1.5945;2.3433,-1.2168,1.4624;-3.9936,-.1265,1.0616;-3.1437,.2084,1.373;-.8664,-1.5685,-2.304; 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 650.5654252219 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 1.987e-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:-.1858,-.402,-.7677;.4696,-1.4461,-.1108;-.7993,.4387,.1526;.7924,.3523,-1.4865;-1.1951,-.8872,-1.705;-2.482,-1.2039,-1.3101;2.1222,.9481,-.6326;3.8656,-1.236,1.3207;2.8341,4.0608,.6448;-4.4969,.6621,.8242;2.8958,1.1932,-.072;2.6826,2.0805,.4244;-3.4942,-1.4098,-1.0341;-3.7192,-.8839,-.1654;3.0109,.4307,.624;-3.57,-2.3548,-.834;2.41,3.344,1.132;2.8673,3.3224,1.9815;3.1305,-.6739,1.5945;2.3433,-1.2168,1.4624;-3.9936,-.1265,1.0616;-3.1437,.2084,1.373;-.8664,-1.5685,-2.304; 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 1635 GEPOL Volume 1060.0428 GEPOL Surface-area 804.5952 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16301744 650.56542522 -1432.72844266 -2367.43831744 934.70987478 -0.14448476 -1559.39588474 777.23286730 2.00634321 45.999962694650 45.999962694650 91.999925389300 -49.262979194860 -4.186945196556 -53.449924391417 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 -681.9459 -681.6283 -681.6181 -532.0536 -532.0236 -531.2245 -531.2047 -531.2036 -530.6564 -192.1741 -35.7173 -34.4624 -34.3419 -32.4476 -32.4376 -31.1800 -31.1115 -30.9810 -30.3897 -17.9904 -17.6652 -17.6343 -17.5728 -17.2940 -16.7279 -16.7144 -16.6837 -16.0996 -15.3589 -15.1648 -13.9646 -13.7401 -13.2551 -13.0676 -12.9483 -12.8530 -12.6879 -12.4604 -12.2203 -12.0353 -11.6180 -11.4419 -11.1830 -11.0371 -10.9172 -10.4914 3.0606 3.2770 3.8323 4.1940 4.8502 5.4970 5.7032 5.8597 5.9799 7.5369 7.7583 7.8848 8.4481 9.2871 9.6953 9.8617 10.3010 12.3469 12.6800 13.3501 14.8537 20.7154 21.5309 21.8924 22.4454 22.5727 22.9353 23.7558 23.9182 24.2497 24.8844 25.3854 25.4671 25.9419 26.0466 26.3598 26.6816 27.3926 27.7360 28.2684 28.7846 29.6489 29.8178 30.3661 30.9695 31.2224 31.2670 31.6185 31.8230 32.1132 32.1889 32.4079 32.6859 33.1193 33.6511 33.7901 34.1679 34.6675 35.0644 35.5611 35.9533 36.5665 37.1990 37.5367 37.8900 38.7315 40.1375 40.9984 42.6706 44.8630 45.6840 46.1039 46.2634 46.3598 46.5835 46.8008 47.1886 47.3530 47.4308 47.6466 47.6600 47.6951 48.0345 48.2762 48.6282 48.6359 48.9006 48.9177 49.2423 49.6640 49.9939 50.1323 51.4511 51.7148 52.1871 52.7357 53.1530 56.1064 62.1195 64.6622 64.6955 64.9540 65.3747 66.5442 66.8847 68.4027 70.2425 71.8708 71.9607 72.0488 72.5471 73.4285 76.4790 77.3419 78.5460 80.2342 82.6369 87.1260 88.7453 88.9544 270.5127 687.4811 688.0249 691.2326 693.9363 697.2038 697.4754 889.8628 890.4520 898.4369 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 0.713837 -0.402211 -0.396943 -0.423617 -0.771595 0.545714 0.524238 0.491511 0.491798 0.492417 -0.883739 0.521339 -0.858148 0.521468 0.519595 0.516829 -0.852833 0.491442 -0.856579 0.486450 -0.854153 0.488221 0.494960 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 4.2862 9.4022 9.3969 9.4236 8.7716 0.4543 0.4758 0.5085 0.5082 0.5076 8.8837 0.4787 8.8581 0.4785 0.4804 0.4832 8.8528 0.5086 8.8566 0.5136 8.8542 0.5118 0.5050 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 0.7138 -0.4022 -0.3969 -0.4236 -0.7716 0.5457 0.5242 0.4915 0.4918 0.4924 -0.8837 0.5213 -0.8581 0.5215 0.5196 0.5168 -0.8528 0.4914 -0.8566 0.4864 -0.8542 0.4882 0.4950 3.6394 1.0028 1.0015 0.9839 1.8753 0.7158 0.7501 0.7439 0.7433 0.7428 1.7186 0.7520 1.7493 0.7499 0.7532 0.7226 1.7353 0.7437 1.7307 0.7581 1.7339 0.7528 0.7373 3.6394 1.0028 1.0015 0.9839 1.8753 0.7158 0.7501 0.7439 0.7433 0.7428 1.7186 0.7520 1.7493 0.7499 0.7532 0.7226 1.7353 0.7437 1.7307 0.7581 1.7339 0.7528 0.7373 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9429 0.9535 0.8114 0.8625 0.1332 0.2464 0.7268 0.4624 0.6108 0.7444 0.7436 0.7434 0.5204 0.5213 0.2314 0.5167 0.7204 0.2324 0.2322 0.7440 0.7325 0.7380 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007353853 -782.101175054143 0.85422 -0.27204 0.58218 3.50938 -3.20541 0.30397 5.95639 -4.64697 1.30942 1.46489 3.72346 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:-.1834,-.406,-.7632;.4763,-1.4533,-.1115;-.7968,.4246,.1652;.7897,.3535,-1.4812;-1.1934,-.8879,-1.7016;-2.4832,-1.2036,-1.3118;2.126,.9472,-.6378;3.8615,-1.2378,1.3197;2.8268,4.0601,.6476;-4.495,.6661,.8227;2.8983,1.1931,-.0762;2.6834,2.0808,.4184;-3.4959,-1.4072,-1.0337;-3.7131,-.8855,-.1601;3.0119,.4328,.6227;-3.572,-2.3541,-.8382;2.4034,3.3396,1.1307;2.8566,3.317,1.9825;3.1295,-.6712,1.5934;2.3396,-1.2115,1.461;-3.9898,-.1209,1.0628;-3.1396,.2185,1.3686;-.8628,-1.5626,-2.3065; 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 650.7336397618 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 2.000e-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:-.1834,-.406,-.7632;.4763,-1.4533,-.1115;-.7968,.4246,.1652;.7897,.3535,-1.4812;-1.1934,-.8879,-1.7016;-2.4832,-1.2036,-1.3118;2.126,.9472,-.6378;3.8615,-1.2378,1.3197;2.8268,4.0601,.6476;-4.495,.6661,.8227;2.8983,1.1931,-.0762;2.6834,2.0808,.4184;-3.4959,-1.4072,-1.0337;-3.7131,-.8855,-.1601;3.0119,.4328,.6227;-3.572,-2.3541,-.8382;2.4034,3.3396,1.1307;2.8566,3.317,1.9825;3.1295,-.6712,1.5934;2.3396,-1.2115,1.461;-3.9898,-.1209,1.0628;-3.1396,.2185,1.3686;-.8628,-1.5626,-2.3065; 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 1634 GEPOL Volume 1060.1354 GEPOL Surface-area 804.2718 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16307546 650.73363976 -1432.89671522 -2367.77024433 934.87352910 -0.14432995 -1559.38929751 777.22622205 2.00635189 45.999963122883 45.999963122883 91.999926245766 -49.262054975254 -4.186875659983 -53.448930635236 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 -681.9585 -681.6246 -681.6170 -532.0604 -532.0211 -531.2261 -531.2073 -531.2043 -530.6540 -192.1765 -35.7203 -34.4762 -34.3309 -32.4456 -32.4353 -31.1768 -31.1094 -30.9778 -30.3875 -17.9908 -17.6587 -17.6295 -17.5696 -17.2940 -16.7188 -16.7037 -16.6823 -16.0972 -15.3626 -15.1654 -13.9681 -13.7422 -13.2518 -13.0697 -12.9505 -12.8567 -12.6944 -12.4596 -12.2234 -12.0395 -11.6185 -11.4398 -11.1813 -11.0374 -10.9168 -10.4875 3.0585 3.2752 3.8307 4.1920 4.8440 5.5001 5.7038 5.8568 5.9774 7.5362 7.7672 7.8779 8.4555 9.2873 9.6882 9.8539 10.2777 12.3297 12.6893 13.3459 14.8468 20.7070 21.5430 21.8796 22.4353 22.5673 22.9315 23.7487 23.9178 24.2572 24.8851 25.3848 25.4720 25.9383 26.0460 26.3619 26.6784 27.3967 27.7463 28.2687 28.7888 29.6514 29.8235 30.3589 30.9550 31.2094 31.2653 31.6179 31.8145 32.1218 32.1926 32.4144 32.6852 33.1254 33.6538 33.7990 34.1708 34.6697 35.0627 35.5388 35.9385 36.5738 37.2107 37.5409 37.9077 38.7540 40.1455 41.0329 42.6678 44.8607 45.6855 46.1071 46.2621 46.3558 46.5824 46.7985 47.1853 47.3524 47.4293 47.6498 47.6659 47.6965 48.0268 48.2688 48.6348 48.6434 48.8791 48.9181 49.2386 49.6529 49.9593 50.1347 51.4508 51.7089 52.1757 52.7311 53.1541 56.1073 62.1148 64.6508 64.6882 64.9436 65.3883 66.5296 66.8921 68.3877 70.2282 71.8737 71.9466 72.0339 72.5384 73.4045 76.4268 77.3776 78.5616 80.1935 82.6325 87.1346 88.7734 88.9074 270.5203 687.4815 688.0143 691.2407 693.9410 697.1969 697.4647 889.8501 890.4573 898.4263 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 0.714090 -0.403789 -0.396203 -0.422640 -0.771641 0.545342 0.524042 0.491492 0.491843 0.492360 -0.883554 0.521307 -0.857835 0.521465 0.519620 0.516942 -0.852886 0.491448 -0.856656 0.486432 -0.854182 0.488102 0.494903 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 4.2859 9.4038 9.3962 9.4226 8.7716 0.4547 0.4760 0.5085 0.5082 0.5076 8.8836 0.4787 8.8578 0.4785 0.4804 0.4831 8.8529 0.5086 8.8567 0.5136 8.8542 0.5119 0.5051 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 0.7141 -0.4038 -0.3962 -0.4226 -0.7716 0.5453 0.5240 0.4915 0.4918 0.4924 -0.8836 0.5213 -0.8578 0.5215 0.5196 0.5169 -0.8529 0.4914 -0.8567 0.4864 -0.8542 0.4881 0.4949 3.6389 1.0006 1.0026 0.9852 1.8751 0.7162 0.7503 0.7439 0.7432 0.7429 1.7189 0.7520 1.7500 0.7498 0.7531 0.7225 1.7352 0.7437 1.7306 0.7583 1.7338 0.7530 0.7374 3.6389 1.0006 1.0026 0.9852 1.8751 0.7162 0.7503 0.7439 0.7432 0.7429 1.7189 0.7520 1.7500 0.7498 0.7531 0.7225 1.7352 0.7437 1.7306 0.7583 1.7338 0.7530 0.7374 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9403 0.9543 0.8130 0.8625 0.1329 0.2461 0.7269 0.4632 0.6112 0.7444 0.7436 0.7435 0.5205 0.5212 0.2314 0.5167 0.7203 0.2322 0.2322 0.7440 0.7322 0.7379 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007358315 -782.101176611390 0.83284 -0.25966 0.57318 3.56404 -3.23532 0.32872 5.90193 -4.62132 1.28060 1.44102 3.66278 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:-.1834,-.406,-.7632;.4763,-1.4533,-.1115;-.7968,.4246,.1652;.7897,.3535,-1.4812;-1.1934,-.8879,-1.7016;-2.4832,-1.2036,-1.3118;2.126,.9472,-.6378;3.8615,-1.2378,1.3197;2.8268,4.0601,.6476;-4.495,.6661,.8227;2.8983,1.1931,-.0762;2.6834,2.0808,.4184;-3.4959,-1.4072,-1.0337;-3.7131,-.8855,-.1601;3.0119,.4328,.6227;-3.572,-2.3541,-.8382;2.4034,3.3396,1.1307;2.8566,3.317,1.9825;3.1295,-.6712,1.5934;2.3396,-1.2115,1.461;-3.9898,-.1209,1.0628;-3.1396,.2185,1.3686;-.8628,-1.5626,-2.3065; 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 650.7336397618 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 2.000e-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 0.009 sec Total time needed 0.016 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:-.1834,-.406,-.7632;.4763,-1.4533,-.1115;-.7968,.4246,.1652;.7897,.3535,-1.4812;-1.1934,-.8879,-1.7016;-2.4832,-1.2036,-1.3118;2.126,.9472,-.6378;3.8615,-1.2378,1.3197;2.8268,4.0601,.6476;-4.495,.6661,.8227;2.8983,1.1931,-.0762;2.6834,2.0808,.4184;-3.4959,-1.4072,-1.0337;-3.7131,-.8855,-.1601;3.0119,.4328,.6227;-3.572,-2.3541,-.8382;2.4034,3.3396,1.1307;2.8566,3.317,1.9825;3.1295,-.6712,1.5934;2.3396,-1.2115,1.461;-3.9898,-.1209,1.0628;-3.1396,.2185,1.3686;-.8628,-1.5626,-2.3065; 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 1634 GEPOL Volume 1060.1354 GEPOL Surface-area 804.2718 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16309459 650.73363976 -1432.89673435 -2367.77150268 934.87476833 -0.14432985 -1559.39067924 777.22758466 2.00635015 45.999963123207 45.999963123207 91.999926246414 -49.262091108263 -4.186877074534 -53.448968182797 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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36.5737 37.2106 37.5407 37.9073 38.7538 40.1452 41.0327 42.6677 44.8601 45.6854 46.1062 46.2619 46.3541 46.5814 46.7978 47.1846 47.3517 47.4286 47.6489 47.6653 47.6958 48.0259 48.2684 48.6341 48.6429 48.8789 48.9178 49.2379 49.6523 49.9583 50.1339 51.4505 51.7085 52.1749 52.7308 53.1539 56.1072 62.1145 64.6502 64.6874 64.9429 65.3880 66.5292 66.8919 68.3857 70.2279 71.8731 71.9460 72.0334 72.5379 73.4043 76.4250 77.3773 78.5612 80.1919 82.6323 87.1344 88.7731 88.9072 270.5197 687.4797 688.0120 691.2386 693.9400 697.1944 697.4625 889.8508 890.4576 898.4263 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 0.714048 -0.403848 -0.396164 -0.422586 -0.771616 0.545336 0.524045 0.491502 0.491844 0.492366 -0.883542 0.521304 -0.857909 0.521489 0.519627 0.516978 -0.852916 0.491471 -0.856698 0.486446 -0.854180 0.488093 0.494911 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 4.2860 9.4038 9.3962 9.4226 8.7716 0.4547 0.4760 0.5085 0.5082 0.5076 8.8835 0.4787 8.8579 0.4785 0.4804 0.4830 8.8529 0.5085 8.8567 0.5136 8.8542 0.5119 0.5051 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 0.7140 -0.4038 -0.3962 -0.4226 -0.7716 0.5453 0.5240 0.4915 0.4918 0.4924 -0.8835 0.5213 -0.8579 0.5215 0.5196 0.5170 -0.8529 0.4915 -0.8567 0.4864 -0.8542 0.4881 0.4949 3.6389 1.0005 1.0026 0.9853 1.8752 0.7162 0.7503 0.7439 0.7432 0.7429 1.7189 0.7520 1.7499 0.7498 0.7530 0.7224 1.7352 0.7437 1.7305 0.7583 1.7338 0.7530 0.7374 3.6389 1.0005 1.0026 0.9853 1.8752 0.7162 0.7503 0.7439 0.7432 0.7429 1.7189 0.7520 1.7499 0.7498 0.7530 0.7224 1.7352 0.7437 1.7305 0.7583 1.7338 0.7530 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9402 0.9543 0.8131 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