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:-.0011,-1.0645,.1916;.1873,-.7006,1.5285;-1.2903,-1.5766,.0366;.1506,.0871,-.6264;1.0012,-2.0219,-.2727;-1.0951,1.3264,-.5562;2.3194,-1.6374,-.4982;3.7809,1.4268,-1.6559;-2.0192,2.0304,2.7164;-4.122,.3039,-1.3221;3.3321,-1.3512,-.6805;3.5931,-1.7114,-1.5399;-1.8487,1.8785,-.2554;-1.6512,2.0554,.7503;3.3797,-.3145,-.7511;-2.6875,1.2602,-.3246;-1.2542,2.2202,2.1602;-.6408,1.4928,2.3227;3.4206,1.1527,-.8035;2.5049,1.4572,-.8151;-3.8127,.3316,-.4084;-3.4251,-.5392,-.2521;.9918,-2.8494,.2229; 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 670.5821534688 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 1.993e-02 Time for diagonalization 0.009 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 0.019 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:-.0011,-1.0645,.1916;.1873,-.7006,1.5285;-1.2903,-1.5766,.0366;.1506,.0871,-.6264;1.0012,-2.0219,-.2727;-1.0951,1.3264,-.5562;2.3194,-1.6374,-.4982;3.7809,1.4268,-1.6559;-2.0192,2.0304,2.7164;-4.122,.3039,-1.3221;3.3321,-1.3512,-.6805;3.5931,-1.7114,-1.5399;-1.8487,1.8785,-.2554;-1.6512,2.0554,.7503;3.3797,-.3145,-.7511;-2.6875,1.2602,-.3246;-1.2542,2.2202,2.1602;-.6408,1.4928,2.3227;3.4206,1.1527,-.8035;2.5049,1.4572,-.8151;-3.8127,.3316,-.4084;-3.4251,-.5392,-.2521;.9918,-2.8494,.2229; 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 1624 GEPOL Volume 1055.6264 GEPOL Surface-area 788.8685 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16402331 670.58215347 -1452.74617678 -2406.09768164 953.35150486 -0.14949247 -1559.39270980 777.22868649 2.00634992 45.999994938296 45.999994938296 91.999989876592 -49.260063424145 -4.186694318067 -53.446757742212 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 -682.0098 -681.6314 -681.6066 -532.1010 -532.0754 -531.2594 -531.2392 -531.2220 -530.6478 -192.1878 -35.7270 -34.5166 -34.2966 -32.5621 -32.4732 -31.2147 -31.1213 -31.0121 -30.3771 -17.9012 -17.6958 -17.6627 -17.6267 -17.2044 -16.7586 -16.7236 -16.7113 -16.0800 -15.2920 -15.2321 -13.9518 -13.7935 -13.1886 -13.1311 -12.9865 -12.9136 -12.8523 -12.6303 -12.2109 -12.1847 -11.6204 -11.3519 -11.0962 -11.0289 -10.9592 -10.4914 2.8740 3.2662 3.8666 4.2641 4.7584 5.3680 5.7432 5.8520 6.1491 7.7312 7.9221 8.0525 8.3604 9.2473 9.4695 9.6921 10.3583 12.6233 12.7437 13.2324 14.7570 20.4147 21.5943 21.7160 22.0817 22.9164 23.1347 23.6320 24.1116 24.3780 24.7865 25.6248 25.8692 25.9367 25.9648 26.1963 26.9884 27.4470 27.5648 28.2838 28.7132 29.7130 29.9625 30.0805 30.5257 30.7117 31.5323 31.7573 31.9924 32.0892 32.3112 32.5599 32.8405 33.3030 33.4339 33.9210 34.2607 34.7975 35.2999 35.8467 36.3860 36.6277 37.4211 37.8602 38.3833 39.5452 40.0336 41.2811 42.0291 44.9371 45.8089 45.9477 46.1863 46.3714 46.4865 46.8808 47.2220 47.3250 47.4285 47.6005 47.6306 47.6748 48.1376 48.1998 48.4828 48.7219 48.8102 48.9063 49.1245 49.3444 49.6636 50.0045 51.4179 52.0876 52.1422 52.7552 53.0872 56.2949 62.3025 64.6660 64.7501 64.8661 65.5877 66.5725 67.0175 68.4531 70.1087 70.4925 71.9527 72.1637 72.3895 73.1985 76.4251 76.8224 78.3239 80.0589 82.7724 87.4111 88.8195 88.9241 270.6189 687.5120 688.0543 691.4018 694.0286 697.0389 697.2872 889.8006 890.6250 898.7228 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 0.713342 -0.400912 -0.399175 -0.421645 -0.771824 0.517704 0.543040 0.492502 0.491774 0.492761 -0.857338 0.516799 -0.868785 0.519177 0.522101 0.519400 -0.856358 0.487119 -0.854366 0.489053 -0.855962 0.486539 0.495055 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 4.2867 9.4009 9.3992 9.4216 8.7718 0.4823 0.4570 0.5075 0.5082 0.5072 8.8573 0.4832 8.8688 0.4808 0.4779 0.4806 8.8564 0.5129 8.8544 0.5109 8.8560 0.5135 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 0.7133 -0.4009 -0.3992 -0.4216 -0.7718 0.5177 0.5430 0.4925 0.4918 0.4928 -0.8573 0.5168 -0.8688 0.5192 0.5221 0.5194 -0.8564 0.4871 -0.8544 0.4891 -0.8560 0.4865 0.4951 3.6395 1.0046 1.0026 0.9831 1.8771 0.7535 0.7197 0.7431 0.7438 0.7428 1.7492 0.7229 1.7423 0.7528 0.7489 0.7531 1.7316 0.7577 1.7327 0.7506 1.7330 0.7595 0.7360 3.6395 1.0046 1.0026 0.9831 1.8771 0.7535 0.7197 0.7431 0.7438 0.7428 1.7492 0.7229 1.7423 0.7528 0.7489 0.7531 1.7316 0.7577 1.7327 0.7506 1.7330 0.7595 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9469 0.9426 0.8144 0.8627 0.1135 0.2478 0.7260 0.6364 0.4652 0.7433 0.7441 0.7432 0.7205 0.5165 0.5228 0.5160 0.2322 0.2316 0.2371 0.7313 0.7388 0.7300 0 1 0 2 0 3 0 4 3 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 -0.007850481 -782.101051672127 1.95309 -1.11053 0.84256 7.56617 -6.97244 0.59373 -3.30957 1.28698 -2.02259 2.27009 5.77010 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:.0018,-1.0676,.193;.1904,-.7081,1.5313;-1.2884,-1.579,.0355;.1527,.0865,-.6213;1.0041,-2.0248,-.2725;-1.0917,1.3293,-.5582;2.3222,-1.6392,-.497;3.7808,1.4235,-1.6589;-2.0278,2.0284,2.7159;-4.1204,.3062,-1.3234;3.3337,-1.3507,-.6821;3.5938,-1.7124,-1.5426;-1.8468,1.8805,-.2561;-1.6527,2.0567,.7508;3.3807,-.3137,-.7515;-2.6865,1.2634,-.3256;-1.2614,2.2218,2.1625;-.6453,1.4981,2.3336;3.418,1.1535,-.8065;2.5018,1.4568,-.8229;-3.8125,.3357,-.4091;-3.4281,-.5362,-.2509;.9955,-2.8524,.2234; 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 670.2432000973 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 1.995e-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 0.017 sec Total time needed 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:.0018,-1.0676,.193;.1904,-.7081,1.5313;-1.2884,-1.579,.0355;.1527,.0865,-.6213;1.0041,-2.0248,-.2725;-1.0917,1.3293,-.5582;2.3222,-1.6392,-.497;3.7808,1.4235,-1.6589;-2.0278,2.0284,2.7159;-4.1204,.3062,-1.3234;3.3337,-1.3507,-.6821;3.5938,-1.7124,-1.5426;-1.8468,1.8805,-.2561;-1.6527,2.0567,.7508;3.3807,-.3137,-.7515;-2.6865,1.2634,-.3256;-1.2614,2.2218,2.1625;-.6453,1.4981,2.3336;3.418,1.1535,-.8065;2.5018,1.4568,-.8229;-3.8125,.3357,-.4091;-3.4281,-.5362,-.2509;.9955,-2.8524,.2234; 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 1626 GEPOL Volume 1056.0952 GEPOL Surface-area 789.7635 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16388665 670.24320010 -1452.40708675 -2405.44533319 953.03824644 -0.14962067 -1559.37895883 777.21507218 2.00636737 45.999992891855 45.999992891855 91.999985783710 -49.258707916629 -4.186521511160 -53.445229427788 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 -682.0090 -681.6221 -681.5959 -532.1101 -532.0764 -531.2462 -531.2320 -531.2224 -530.6460 -192.1882 -35.7192 -34.5102 -34.2864 -32.5532 -32.4625 -31.2107 -31.1187 -31.0087 -30.3730 -17.8998 -17.6887 -17.6528 -17.6233 -17.2041 -16.7491 -16.7102 -16.7073 -16.0718 -15.2844 -15.2270 -13.9508 -13.7869 -13.1856 -13.1278 -12.9889 -12.9112 -12.8467 -12.6264 -12.2051 -12.1793 -11.6147 -11.3464 -11.0921 -11.0256 -10.9573 -10.4887 2.8705 3.2624 3.8635 4.2615 4.7492 5.3604 5.7373 5.8476 6.1471 7.7237 7.9164 8.0426 8.3538 9.2424 9.4519 9.6850 10.3583 12.6213 12.7357 13.2172 14.7440 20.4370 21.5961 21.7099 22.0796 22.9080 23.1288 23.6213 24.1087 24.3730 24.7705 25.6273 25.8650 25.9442 25.9736 26.1946 26.9905 27.4472 27.5669 28.2822 28.7036 29.7129 29.9619 30.0792 30.5179 30.7139 31.5308 31.7497 31.9873 32.0853 32.3114 32.5588 32.8418 33.3006 33.4389 33.9258 34.2564 34.8019 35.2993 35.8420 36.3820 36.6308 37.4114 37.8545 38.3601 39.5053 39.9949 41.2510 42.0137 44.9377 45.8100 45.9560 46.1852 46.3722 46.4919 46.8814 47.2211 47.3157 47.4285 47.6016 47.6336 47.6700 48.1425 48.1873 48.4756 48.7136 48.8078 48.8915 49.1238 49.3382 49.6652 50.0014 51.4086 52.0803 52.1392 52.7520 53.0709 56.2887 62.2914 64.6598 64.7472 64.8629 65.5869 66.5530 66.9847 68.4019 70.0542 70.4789 71.9427 72.1654 72.3696 73.1981 76.4204 76.7886 78.3090 80.0547 82.7704 87.3850 88.8168 88.8950 270.5997 687.4897 688.0558 691.3924 694.0246 697.0165 697.2832 889.8050 890.6095 898.7036 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 0.713746 -0.401218 -0.400050 -0.421422 -0.771971 0.517847 0.542977 0.492423 0.491710 0.492692 -0.857529 0.517000 -0.868857 0.519350 0.522116 0.519409 -0.856056 0.487233 -0.854276 0.489033 -0.855716 0.486474 0.495084 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 4.2863 9.4012 9.4000 9.4214 8.7720 0.4822 0.4570 0.5076 0.5083 0.5073 8.8575 0.4830 8.8689 0.4807 0.4779 0.4806 8.8561 0.5128 8.8543 0.5110 8.8557 0.5135 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 0.7137 -0.4012 -0.4000 -0.4214 -0.7720 0.5178 0.5430 0.4924 0.4917 0.4927 -0.8575 0.5170 -0.8689 0.5193 0.5221 0.5194 -0.8561 0.4872 -0.8543 0.4890 -0.8557 0.4865 0.4951 3.6391 1.0040 1.0014 0.9834 1.8770 0.7533 0.7198 0.7431 0.7438 0.7429 1.7489 0.7227 1.7423 0.7526 0.7489 0.7530 1.7320 0.7573 1.7328 0.7507 1.7333 0.7594 0.7360 3.6391 1.0040 1.0014 0.9834 1.8770 0.7533 0.7198 0.7431 0.7438 0.7429 1.7489 0.7227 1.7423 0.7526 0.7489 0.7530 1.7320 0.7573 1.7328 0.7507 1.7333 0.7594 0.7360 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9473 0.9417 0.8151 0.8625 0.1129 0.2479 0.7260 0.6366 0.4652 0.7433 0.7442 0.7433 0.7202 0.5164 0.5228 0.5160 0.2319 0.2317 0.2370 0.7319 0.7388 0.7304 0 1 0 2 0 3 0 4 3 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 -0.007841416 -782.101038600807 1.93249 -1.09221 0.84028 7.59116 -6.99162 0.59954 -3.32559 1.29936 -2.02623 2.27401 5.78008 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:.01,-1.078,.1976;.2006,-.7249,1.5376;-1.2824,-1.5887,.0378;.1578,.0789,-.6122;1.0119,-2.0347,-.2715;-1.0826,1.3351,-.5577;2.3273,-1.6415,-.5006;3.7781,1.4185,-1.6707;-2.055,2.0281,2.7155;-4.1167,.3176,-1.3264;3.3376,-1.3493,-.6861;3.5995,-1.7159,-1.5454;-1.8397,1.8851,-.2557;-1.6548,2.0599,.7541;3.3805,-.312,-.7582;-2.6819,1.2714,-.3276;-1.2837,2.227,2.1703;-.6674,1.5066,2.3563;3.4138,1.1546,-.8171;2.4967,1.4555,-.8387;-3.8117,.3488,-.411;-3.4328,-.5252,-.2512;1.0085,-2.8604,.2282; 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 669.3480819916 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 1.995e-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:.01,-1.078,.1976;.2006,-.7249,1.5376;-1.2824,-1.5887,.0378;.1578,.0789,-.6122;1.0119,-2.0347,-.2715;-1.0826,1.3351,-.5577;2.3273,-1.6415,-.5006;3.7781,1.4185,-1.6707;-2.055,2.0281,2.7155;-4.1167,.3176,-1.3264;3.3376,-1.3493,-.6861;3.5995,-1.7159,-1.5454;-1.8397,1.8851,-.2557;-1.6548,2.0599,.7541;3.3805,-.312,-.7582;-2.6819,1.2714,-.3276;-1.2837,2.227,2.1703;-.6674,1.5066,2.3563;3.4138,1.1546,-.8171;2.4967,1.4555,-.8387;-3.8117,.3488,-.411;-3.4328,-.5252,-.2512;1.0085,-2.8604,.2282; 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 1629 GEPOL Volume 1057.3421 GEPOL Surface-area 791.7616 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16360621 669.34808199 -1451.51168820 -2403.70830821 952.19662000 -0.15016173 -1559.37080646 777.20720024 2.00637720 45.999988060024 45.999988060024 91.999976120048 -49.257504708816 -4.186250218935 -53.443754927751 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 -682.0035 -681.6067 -681.5883 -532.1184 -532.0803 -531.2527 -531.2352 -531.2341 -530.6454 -192.1859 -35.7040 -34.4959 -34.2681 -32.5457 -32.4550 -31.2153 -31.1204 -31.0127 -30.3668 -17.8960 -17.6801 -17.6446 -17.6211 -17.2102 -16.7400 -16.7101 -16.6826 -16.0568 -15.2702 -15.2154 -13.9485 -13.7771 -13.1841 -13.1251 -12.9983 -12.9123 -12.8413 -12.6241 -12.1944 -12.1672 -11.6032 -11.3405 -11.0947 -11.0272 -10.9625 -10.4832 2.8609 3.2531 3.8553 4.2567 4.7368 5.3431 5.7174 5.8345 6.1415 7.7129 7.9089 8.0232 8.3472 9.2367 9.4275 9.6731 10.3651 12.6193 12.7321 13.1859 14.7260 20.4776 21.5944 21.6935 22.0828 22.8939 23.1269 23.6011 24.1022 24.3637 24.7509 25.6240 25.8559 25.9509 25.9856 26.1890 26.9956 27.4510 27.5753 28.2782 28.6826 29.7081 29.9465 30.0653 30.5024 30.7132 31.5272 31.7412 31.9814 32.0778 32.3154 32.5600 32.8432 33.2902 33.4471 33.9253 34.2395 34.8028 35.2975 35.8499 36.3684 36.6189 37.3871 37.8355 38.2845 39.4118 39.9201 41.1912 42.0036 44.9360 45.8081 45.9736 46.1823 46.3694 46.4870 46.8703 47.2161 47.2902 47.4167 47.6001 47.6304 47.6550 48.1419 48.1640 48.4758 48.6961 48.8087 48.8686 49.1218 49.3242 49.6697 50.0010 51.3896 52.0693 52.1395 52.7329 53.0361 56.2733 62.2691 64.6455 64.7421 64.8480 65.5822 66.5377 66.9433 68.3684 69.9565 70.4645 71.9141 72.1608 72.3293 73.1878 76.4205 76.7290 78.3113 80.0335 82.7594 87.3422 88.8214 88.8467 270.5621 687.4396 688.0553 691.3700 694.0220 696.9937 697.2935 889.8150 890.5784 898.6676 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 0.714340 -0.401759 -0.401999 -0.420872 -0.772427 0.517969 0.542974 0.492454 0.491699 0.492725 -0.857946 0.517156 -0.868817 0.519698 0.522207 0.519478 -0.855380 0.487488 -0.854181 0.489032 -0.855407 0.486518 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 4.2857 9.4018 9.4020 9.4209 8.7724 0.4820 0.4570 0.5075 0.5083 0.5073 8.8579 0.4828 8.8688 0.4803 0.4778 0.4805 8.8554 0.5125 8.8542 0.5110 8.8554 0.5135 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 0.7143 -0.4018 -0.4020 -0.4209 -0.7724 0.5180 0.5430 0.4925 0.4917 0.4927 -0.8579 0.5172 -0.8688 0.5197 0.5222 0.5195 -0.8554 0.4875 -0.8542 0.4890 -0.8554 0.4865 0.4951 3.6388 1.0031 0.9986 0.9841 1.8765 0.7530 0.7198 0.7431 0.7437 0.7428 1.7482 0.7226 1.7424 0.7520 0.7488 0.7528 1.7329 0.7562 1.7331 0.7508 1.7337 0.7590 0.7360 3.6388 1.0031 0.9986 0.9841 1.8765 0.7530 0.7198 0.7431 0.7437 0.7428 1.7482 0.7226 1.7424 0.7520 0.7488 0.7528 1.7329 0.7562 1.7331 0.7508 1.7337 0.7590 0.7360 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9484 0.9400 0.8173 0.8617 0.1114 0.2479 0.7262 0.6376 0.4652 0.7433 0.7443 0.7433 0.7200 0.5159 0.5224 0.5159 0.2317 0.2320 0.2368 0.7333 0.7387 0.7311 0 1 0 2 0 3 0 4 3 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 -0.007818440 -782.101073471665 1.86708 -1.04369 0.82340 7.68196 -7.05257 0.62939 -3.37218 1.33406 -2.03812 2.28649 5.81181 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:.0141,-1.0827,.2003;.2033,-.7327,1.5412;-1.2785,-1.593,.0383;.1624,.0753,-.607;1.0165,-2.0385,-.2702;-1.078,1.3362,-.5539;2.3322,-1.6452,-.4989;3.7779,1.4162,-1.6777;-2.0731,2.0265,2.7128;-4.1135,.3246,-1.3291;3.3405,-1.3488,-.689;3.6008,-1.7162,-1.548;-1.8345,1.887,-.254;-1.6539,2.0607,.7567;3.3798,-.3114,-.7627;-2.6777,1.2751,-.329;-1.2968,2.2284,2.1755;-.6794,1.5108,2.3691;3.4107,1.1548,-.8245;2.4931,1.4538,-.851;-3.8108,.3571,-.413;-3.4366,-.5184,-.2498;1.0155,-2.8631,.2311; 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 668.9980112158 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 1.999e-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 0.010 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:.0141,-1.0827,.2003;.2033,-.7327,1.5412;-1.2785,-1.593,.0383;.1624,.0753,-.607;1.0165,-2.0385,-.2702;-1.078,1.3362,-.5539;2.3322,-1.6452,-.4989;3.7779,1.4162,-1.6777;-2.0731,2.0265,2.7128;-4.1135,.3246,-1.3291;3.3405,-1.3488,-.689;3.6008,-1.7162,-1.548;-1.8345,1.887,-.254;-1.6539,2.0607,.7567;3.3798,-.3114,-.7627;-2.6777,1.2751,-.329;-1.2968,2.2284,2.1755;-.6794,1.5108,2.3691;3.4107,1.1548,-.8245;2.4931,1.4538,-.851;-3.8108,.3571,-.413;-3.4366,-.5184,-.2498;1.0155,-2.8631,.2311; 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 1628 GEPOL Volume 1057.7027 GEPOL Surface-area 792.3973 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16339951 668.99801122 -1451.16141073 -2403.02156709 951.86015636 -0.15038777 -1559.36775039 777.20435088 2.00638062 45.999986527969 45.999986527969 91.999973055938 -49.257584532796 -4.186211789617 -53.443796322413 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 -682.0002 -681.5895 -681.5764 -532.1146 -532.0775 -531.2534 -531.2365 -531.2335 -530.6429 -192.1803 -35.6980 -34.4900 -34.2581 -32.5489 -32.4551 -31.2156 -31.1210 -31.0131 -30.3646 -17.8949 -17.6790 -17.6455 -17.6221 -17.2124 -16.7391 -16.7102 -16.6800 -16.0514 -15.2630 -15.2103 -13.9471 -13.7747 -13.1805 -13.1227 -12.9968 -12.9102 -12.8387 -12.6232 -12.1873 -12.1609 -11.5947 -11.3358 -11.0949 -11.0281 -10.9636 -10.4809 2.8592 3.2507 3.8526 4.2577 4.7382 5.3412 5.7113 5.8301 6.1441 7.7105 7.9058 8.0139 8.3518 9.2378 9.4276 9.6780 10.3571 12.6185 12.7415 13.1786 14.7310 20.4926 21.5921 21.6854 22.0803 22.8883 23.1245 23.6004 24.1088 24.3656 24.7496 25.6276 25.8536 25.9495 25.9851 26.1907 26.9852 27.4493 27.5765 28.2828 28.6796 29.7063 29.9455 30.0683 30.5043 30.7187 31.5245 31.7388 31.9817 32.0764 32.3244 32.5652 32.8419 33.2875 33.4574 33.9285 34.2373 34.8088 35.3024 35.8400 36.3708 36.6214 37.3768 37.8333 38.2516 39.3482 39.8995 41.1676 42.0137 44.9356 45.8137 45.9737 46.1834 46.3653 46.4917 46.8636 47.2158 47.2887 47.4114 47.5995 47.6269 47.6508 48.1458 48.1600 48.4890 48.6967 48.8071 48.8764 49.1271 49.3116 49.6700 50.0048 51.3845 52.0668 52.1439 52.7257 53.0261 56.2690 62.2653 64.6407 64.7415 64.8429 65.5889 66.5556 66.9492 68.3724 69.9626 70.4604 71.9048 72.1579 72.3209 73.1910 76.4229 76.7264 78.3576 80.0198 82.7613 87.3382 88.8288 88.8514 270.5642 687.4264 688.0541 691.3697 694.0266 697.0092 697.2874 889.8274 890.5857 898.6656 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 0.713783 -0.401665 -0.402290 -0.420643 -0.772532 0.517908 0.542827 0.492477 0.491731 0.492762 -0.857897 0.517071 -0.868702 0.519737 0.522251 0.519424 -0.855051 0.487649 -0.854174 0.489017 -0.855229 0.486596 0.494950 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 9.4017 9.4023 9.4206 8.7725 0.4821 0.4572 0.5075 0.5083 0.5072 8.8579 0.4829 8.8687 0.4803 0.4777 0.4806 8.8551 0.5124 8.8542 0.5110 8.8552 0.5134 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 -0.4017 -0.4023 -0.4206 -0.7725 0.5179 0.5428 0.4925 0.4917 0.4928 -0.8579 0.5171 -0.8687 0.5197 0.5223 0.5194 -0.8551 0.4876 -0.8542 0.4890 -0.8552 0.4866 0.4950 3.6397 1.0031 0.9981 0.9844 1.8764 0.7531 0.7200 0.7431 0.7437 0.7427 1.7482 0.7226 1.7424 0.7519 0.7487 0.7529 1.7333 0.7557 1.7332 0.7509 1.7339 0.7587 0.7361 3.6397 1.0031 0.9981 0.9844 1.8764 0.7531 0.7200 0.7431 0.7437 0.7427 1.7482 0.7226 1.7424 0.7519 0.7487 0.7529 1.7333 0.7557 1.7332 0.7509 1.7339 0.7587 0.7361 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9493 0.9401 0.8180 0.8613 0.1109 0.2481 0.7263 0.6380 0.4653 0.7432 0.7442 0.7433 0.7201 0.5157 0.5222 0.5159 0.2318 0.2322 0.2369 0.7337 0.7387 0.7314 0 1 0 2 0 3 0 4 3 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 -0.007808961 -782.101004815437 1.83216 -1.02117 0.81099 7.72134 -7.08143 0.63991 -3.39684 1.35464 -2.04221 2.28862 5.81722 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:.016,-1.0849,.2027;.205,-.7344,1.5431;-1.2761,-1.5955,.0416;.1645,.0725,-.6052;1.0187,-2.0403,-.2684;-1.0758,1.3361,-.5493;2.3331,-1.644,-.5018;3.7767,1.4148,-1.6847;-2.0849,2.0275,2.7122;-4.1121,.3311,-1.3316;3.3421,-1.3495,-.6902;3.603,-1.7165,-1.5485;-1.8314,1.8879,-.2514;-1.653,2.0609,.7596;3.3835,-.3121,-.764;-2.6749,1.2769,-.3289;-1.3051,2.2273,2.1795;-.6897,1.5089,2.375;3.4094,1.154,-.8313;2.4914,1.4515,-.8587;-3.8099,.362,-.4153;-3.4372,-.514,-.2521;1.0207,-2.8636,.235; 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 668.8693022685 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 1.997e-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 0.014 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:.016,-1.0849,.2027;.205,-.7344,1.5431;-1.2761,-1.5955,.0416;.1645,.0725,-.6052;1.0187,-2.0403,-.2684;-1.0758,1.3361,-.5493;2.3331,-1.644,-.5018;3.7767,1.4148,-1.6847;-2.0849,2.0275,2.7122;-4.1121,.3311,-1.3316;3.3421,-1.3495,-.6902;3.603,-1.7165,-1.5485;-1.8314,1.8879,-.2514;-1.653,2.0609,.7596;3.3835,-.3121,-.764;-2.6749,1.2769,-.3289;-1.3051,2.2273,2.1795;-.6897,1.5089,2.375;3.4094,1.154,-.8313;2.4914,1.4515,-.8587;-3.8099,.362,-.4153;-3.4372,-.514,-.2521;1.0207,-2.8636,.235; 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 1629 GEPOL Volume 1057.6594 GEPOL Surface-area 792.5062 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16345158 668.86930227 -1451.03275384 -2402.77101307 951.73825923 -0.15045765 -1559.37728573 777.21383415 2.00636841 45.999983990099 45.999983990099 91.999967980198 -49.258443121309 -4.186273946017 -53.444717067326 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 -681.9953 -681.5931 -681.5793 -532.1135 -532.0775 -531.2553 -531.2374 -531.2363 -530.6400 -192.1748 -35.6987 -34.4897 -34.2597 -32.5553 -32.4588 -31.2197 -31.1211 -31.0170 -30.3615 -17.8935 -17.6817 -17.6482 -17.6259 -17.2148 -16.7437 -16.7110 -16.6916 -16.0522 -15.2633 -15.2098 -13.9469 -13.7765 -13.1797 -13.1228 -12.9951 -12.9107 -12.8387 -12.6250 -12.1860 -12.1608 -11.5935 -11.3361 -11.0972 -11.0264 -10.9667 -10.4786 2.8594 3.2502 3.8528 4.2598 4.7412 5.3428 5.7092 5.8292 6.1473 7.7139 7.9075 8.0132 8.3582 9.2397 9.4266 9.6867 10.3661 12.6199 12.7499 13.1837 14.7429 20.4943 21.5936 21.6805 22.0759 22.8832 23.1268 23.6038 24.1145 24.3685 24.7568 25.6266 25.8522 25.9459 25.9800 26.1863 26.9746 27.4546 27.5765 28.2844 28.6785 29.7044 29.9388 30.0629 30.5014 30.7189 31.5278 31.7417 31.9863 32.0804 32.3290 32.5716 32.8398 33.2854 33.4570 33.9224 34.2327 34.8070 35.3074 35.8531 36.3752 36.6271 37.3761 37.8444 38.2333 39.3245 39.8927 41.1641 42.0273 44.9393 45.8196 45.9721 46.1885 46.3654 46.4833 46.8606 47.2162 47.2909 47.4090 47.6007 47.6221 47.6471 48.1447 48.1614 48.5043 48.6997 48.8084 48.8912 49.1311 49.3118 49.6713 50.0088 51.3873 52.0646 52.1476 52.7212 53.0237 56.2681 62.2662 64.6444 64.7399 64.8434 65.5925 66.5663 66.9748 68.3909 69.9846 70.4719 71.9086 72.1581 72.3307 73.1909 76.4298 76.7407 78.4059 80.0216 82.7577 87.3504 88.8404 88.8695 270.5752 687.4268 688.0598 691.3741 694.0124 697.0271 697.2866 889.8341 890.5947 898.6725 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 0.713335 -0.401491 -0.402100 -0.420600 -0.772714 0.517812 0.542863 0.492503 0.491859 0.492823 -0.857864 0.516992 -0.868698 0.519814 0.522274 0.519376 -0.855070 0.487801 -0.854224 0.488979 -0.855184 0.486691 0.494822 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 4.2867 9.4015 9.4021 9.4206 8.7727 0.4822 0.4571 0.5075 0.5081 0.5072 8.8579 0.4830 8.8687 0.4802 0.4777 0.4806 8.8551 0.5122 8.8542 0.5110 8.8552 0.5133 0.5052 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 0.7133 -0.4015 -0.4021 -0.4206 -0.7727 0.5178 0.5429 0.4925 0.4919 0.4928 -0.8579 0.5170 -0.8687 0.5198 0.5223 0.5194 -0.8551 0.4878 -0.8542 0.4890 -0.8552 0.4867 0.4948 3.6403 1.0032 0.9982 0.9844 1.8761 0.7532 0.7200 0.7430 0.7436 0.7427 1.7483 0.7227 1.7423 0.7518 0.7488 0.7529 1.7333 0.7554 1.7331 0.7509 1.7339 0.7585 0.7362 3.6403 1.0032 0.9982 0.9844 1.8761 0.7532 0.7200 0.7430 0.7436 0.7427 1.7483 0.7227 1.7423 0.7518 0.7488 0.7529 1.7333 0.7554 1.7331 0.7509 1.7339 0.7585 0.7362 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9498 0.9407 0.8182 0.8610 0.1108 0.2480 0.7264 0.6383 0.4652 0.7432 0.7441 0.7432 0.7202 0.5158 0.5219 0.5159 0.2320 0.2321 0.2369 0.7338 0.7387 0.7316 0 1 0 2 0 3 0 4 3 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 -0.007805356 -782.101105502895 1.81385 -1.01025 0.80360 7.74316 -7.09319 0.64997 -3.41806 1.37117 -2.04689 2.29303 5.82841 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:.0255,-1.0932,.2135;.2112,-.7439,1.5532;-1.265,-1.6032,.0509;.1768,.0637,-.5939;1.0298,-2.0478,-.2585;-1.064,1.3359,-.5297;2.3423,-1.6477,-.5027;3.7755,1.4095,-1.7149;-2.1364,2.0274,2.7096;-4.1037,.3563,-1.345;3.3489,-1.3493,-.696;3.6102,-1.7204,-1.5509;-1.8175,1.8919,-.2406;-1.6515,2.0601,.7736;3.382,-.3125,-.7825;-2.663,1.2856,-.3314;-1.3413,2.2225,2.198;-.7313,1.5037,2.4051;3.4062,1.1518,-.8613;2.4875,1.4453,-.8934;-3.8056,.3834,-.4274;-3.4429,-.4959,-.26;1.0404,-2.8667,.2515; 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 668.2217973180 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 2.003e-02 Time for diagonalization 0.009 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 0.019 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:.0255,-1.0932,.2135;.2112,-.7439,1.5532;-1.265,-1.6032,.0509;.1768,.0637,-.5939;1.0298,-2.0478,-.2585;-1.064,1.3359,-.5297;2.3423,-1.6477,-.5027;3.7755,1.4095,-1.7149;-2.1364,2.0274,2.7096;-4.1037,.3563,-1.345;3.3489,-1.3493,-.696;3.6102,-1.7204,-1.5509;-1.8175,1.8919,-.2406;-1.6515,2.0601,.7736;3.382,-.3125,-.7825;-2.663,1.2856,-.3314;-1.3413,2.2225,2.198;-.7313,1.5037,2.4051;3.4062,1.1518,-.8613;2.4875,1.4453,-.8934;-3.8056,.3834,-.4274;-3.4429,-.4959,-.26;1.0404,-2.8667,.2515; 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 1057.9426 GEPOL Surface-area 793.3355 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16323781 668.22179732 -1450.38503513 -2401.50465624 951.11962111 -0.15083221 -1559.39064209 777.22740427 2.00635057 45.999979284433 45.999979284433 91.999958568866 -49.260328418991 -4.186412806972 -53.446741225963 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 -681.9818 -681.5821 -681.5701 -532.1022 -532.0724 -531.2565 -531.2387 -531.2357 -530.6302 -192.1543 -35.6959 -34.4838 -34.2562 -32.5639 -32.4668 -31.2255 -31.1242 -31.0212 -30.3493 -17.8847 -17.6840 -17.6494 -17.6272 -17.2170 -16.7575 -16.7237 -16.7141 -16.0490 -15.2582 -15.2049 -13.9424 -13.7781 -13.1699 -13.1142 -12.9831 -12.9071 -12.8404 -12.6265 -12.1762 -12.1553 -11.5827 -11.3282 -11.1002 -11.0290 -10.9720 -10.4694 2.8604 3.2483 3.8513 4.2643 4.7492 5.3451 5.7002 5.8244 6.1586 7.7208 7.9074 8.0003 8.3783 9.2529 9.4460 9.7123 10.3653 12.6217 12.7796 13.1913 14.7842 20.5166 21.5879 21.6650 22.0743 22.8760 23.1338 23.6127 24.1425 24.3822 24.7809 25.6256 25.8463 25.9262 25.9665 26.1917 26.9315 27.4569 27.5725 28.2910 28.6732 29.6983 29.9258 30.0571 30.5103 30.7256 31.5291 31.7467 32.0020 32.0898 32.3531 32.5920 32.8360 33.2795 33.4686 33.9130 34.2169 34.8066 35.3203 35.8576 36.3880 36.6274 37.3593 37.8524 38.1595 39.1919 39.8690 41.1485 42.0795 44.9454 45.8424 45.9716 46.1986 46.3653 46.4784 46.8439 47.2206 47.3048 47.4021 47.5980 47.6102 47.6351 48.1472 48.1667 48.5532 48.7138 48.8274 48.9447 49.1523 49.3024 49.6765 50.0349 51.3888 52.0683 52.1732 52.7038 53.0087 56.2636 62.2584 64.6502 64.7544 64.8438 65.6152 66.5944 67.0616 68.4413 70.0526 70.4913 71.9127 72.1616 72.3505 73.2030 76.4433 76.7646 78.5567 80.0076 82.7529 87.3874 88.8711 88.9297 270.6117 687.4219 688.0692 691.3876 694.0282 697.0912 697.3003 889.8572 890.6362 898.6939 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 0.711628 -0.400803 -0.401127 -0.420633 -0.773467 0.517511 0.542537 0.492587 0.492298 0.493050 -0.857561 0.516749 -0.868886 0.519939 0.522211 0.519128 -0.854778 0.488364 -0.854139 0.488900 -0.854887 0.487011 0.494371 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 4.2884 9.4008 9.4011 9.4206 8.7735 0.4825 0.4575 0.5074 0.5077 0.5069 8.8576 0.4833 8.8689 0.4801 0.4778 0.4809 8.8548 0.5116 8.8541 0.5111 8.8549 0.5130 0.5056 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 0.7116 -0.4008 -0.4011 -0.4206 -0.7735 0.5175 0.5425 0.4926 0.4923 0.4931 -0.8576 0.5167 -0.8689 0.5199 0.5222 0.5191 -0.8548 0.4884 -0.8541 0.4889 -0.8549 0.4870 0.4944 3.6428 1.0039 0.9992 0.9842 1.8750 0.7537 0.7205 0.7430 0.7433 0.7425 1.7487 0.7229 1.7416 0.7515 0.7487 0.7531 1.7337 0.7544 1.7332 0.7511 1.7342 0.7577 0.7365 3.6428 1.0039 0.9992 0.9842 1.8750 0.7537 0.7205 0.7430 0.7433 0.7425 1.7487 0.7229 1.7416 0.7515 0.7487 0.7531 1.7337 0.7544 1.7332 0.7511 1.7342 0.7577 0.7365 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9519 0.9435 0.8184 0.8595 0.1104 0.2481 0.7268 0.6391 0.4657 0.7432 0.7435 0.7430 0.7205 0.5155 0.5207 0.5160 0.2330 0.2324 0.2370 0.7341 0.7386 0.7323 0 1 0 2 0 3 0 4 3 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 -0.007787162 -782.101121765558 1.71727 -0.95953 0.75774 7.81454 -7.14047 0.67407 -3.51170 1.44391 -2.06779 2.30310 5.85402 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:.025,-1.0914,.2136;.2111,-.7425,1.5538;-1.2658,-1.6011,.0502;.1763,.0659,-.5936;1.0293,-2.0463,-.2577;-1.0635,1.3358,-.53;2.3419,-1.6472,-.5015;3.7756,1.409,-1.7156;-2.1345,2.0279,2.71;-4.1028,.3549,-1.3463;3.3486,-1.3496,-.6961;3.6091,-1.7213,-1.5516;-1.8179,1.8916,-.2406;-1.6525,2.0598,.7741;3.3834,-.3127,-.7818;-2.6638,1.2857,-.3314;-1.3392,2.2213,2.1983;-.7309,1.5011,2.4071;3.4064,1.1518,-.8619;2.4876,1.4453,-.8941;-3.8052,.3818,-.4286;-3.4433,-.4979,-.2612;1.0391,-2.8655,.252; 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 668.2555285760 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 2.002e-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:.025,-1.0914,.2136;.2111,-.7425,1.5538;-1.2658,-1.6011,.0502;.1763,.0659,-.5936;1.0293,-2.0463,-.2577;-1.0635,1.3358,-.53;2.3419,-1.6472,-.5015;3.7756,1.409,-1.7156;-2.1345,2.0279,2.71;-4.1028,.3549,-1.3463;3.3486,-1.3496,-.6961;3.6091,-1.7213,-1.5516;-1.8179,1.8916,-.2406;-1.6525,2.0598,.7741;3.3834,-.3127,-.7818;-2.6638,1.2857,-.3314;-1.3392,2.2213,2.1983;-.7309,1.5011,2.4071;3.4064,1.1518,-.8619;2.4876,1.4453,-.8941;-3.8052,.3818,-.4286;-3.4433,-.4979,-.2612;1.0391,-2.8655,.252; 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 1057.8699 GEPOL Surface-area 793.2142 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16322993 668.25552858 -1450.41875850 -2401.57801724 951.15925874 -0.15071174 -1559.38417735 777.22094743 2.00635892 45.999979713281 45.999979713281 91.999959426562 -49.259699890551 -4.186361902110 -53.446061792661 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 -681.9849 -681.5825 -681.5697 -532.0991 -532.0734 -531.2568 -531.2422 -531.2367 -530.6297 -192.1594 -35.6953 -34.4842 -34.2559 -32.5546 -32.4621 -31.2247 -31.1227 -31.0197 -30.3497 -17.8853 -17.6816 -17.6448 -17.6231 -17.2142 -16.7549 -16.7188 -16.7130 -16.0480 -15.2584 -15.2052 -13.9430 -13.7768 -13.1710 -13.1149 -12.9846 -12.9072 -12.8380 -12.6241 -12.1775 -12.1560 -11.5844 -11.3277 -11.0989 -11.0277 -10.9713 -10.4698 2.8607 3.2475 3.8509 4.2627 4.7460 5.3445 5.7003 5.8250 6.1576 7.7191 7.9058 7.9972 8.3735 9.2496 9.4413 9.7066 10.3657 12.6209 12.7714 13.1855 14.7738 20.5205 21.5888 21.6680 22.0725 22.8749 23.1303 23.6053 24.1369 24.3775 24.7741 25.6256 25.8439 25.9292 25.9689 26.1893 26.9381 27.4567 27.5717 28.2879 28.6731 29.6994 29.9287 30.0565 30.5084 30.7266 31.5310 31.7399 32.0019 32.0866 32.3533 32.5932 32.8373 33.2803 33.4690 33.9166 34.2149 34.8060 35.3164 35.8546 36.3894 36.6270 37.3616 37.8498 38.1706 39.1942 39.8708 41.1473 42.0730 44.9457 45.8363 45.9765 46.1971 46.3649 46.4804 46.8474 47.2201 47.3008 47.4032 47.5993 47.6115 47.6369 48.1478 48.1651 48.5444 48.7096 48.8255 48.9293 49.1513 49.3040 49.6755 50.0307 51.3891 52.0656 52.1712 52.7042 53.0033 56.2615 62.2530 64.6471 64.7501 64.8429 65.6075 66.5806 67.0440 68.4171 70.0500 70.4851 71.9093 72.1586 72.3442 73.2049 76.4399 76.7649 78.5244 80.0113 82.7495 87.3791 88.8632 88.9114 270.6003 687.4193 688.0666 691.3796 694.0217 697.0803 697.2950 889.8504 890.6256 898.6867 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 0.712068 -0.400980 -0.401247 -0.420706 -0.773360 0.517570 0.542568 0.492578 0.492278 0.493044 -0.857664 0.516873 -0.869028 0.519968 0.522218 0.519141 -0.854858 0.488385 -0.854202 0.488908 -0.854946 0.486995 0.494400 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 4.2879 9.4010 9.4012 9.4207 8.7734 0.4824 0.4574 0.5074 0.5077 0.5070 8.8577 0.4831 8.8690 0.4800 0.4778 0.4809 8.8549 0.5116 8.8542 0.5111 8.8549 0.5130 0.5056 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 0.7121 -0.4010 -0.4012 -0.4207 -0.7734 0.5176 0.5426 0.4926 0.4923 0.4930 -0.8577 0.5169 -0.8690 0.5200 0.5222 0.5191 -0.8549 0.4884 -0.8542 0.4889 -0.8549 0.4870 0.4944 3.6422 1.0037 0.9991 0.9841 1.8752 0.7536 0.7204 0.7430 0.7433 0.7425 1.7486 0.7228 1.7415 0.7514 0.7487 0.7531 1.7336 0.7545 1.7331 0.7511 1.7341 0.7577 0.7365 3.6422 1.0037 0.9991 0.9841 1.8752 0.7536 0.7204 0.7430 0.7433 0.7425 1.7486 0.7228 1.7415 0.7514 0.7487 0.7531 1.7336 0.7545 1.7331 0.7511 1.7341 0.7577 0.7365 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9516 0.9433 0.8180 0.8596 0.1106 0.2481 0.7268 0.6388 0.4656 0.7432 0.7435 0.7430 0.7204 0.5156 0.5207 0.5161 0.2329 0.2323 0.2369 0.7340 0.7386 0.7323 0 1 0 2 0 3 0 4 3 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 -0.007788068 -782.101087539174 1.71970 -0.96202 0.75767 7.79800 -7.13082 0.66719 -3.51159 1.44451 -2.06708 2.30044 5.84726 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:.0292,-1.0882,.2226;.2161,-.7398,1.5638;-1.2626,-1.5957,.056;.181,.0704,-.5844;1.0338,-2.0444,-.246;-1.0504,1.3348,-.5172;2.3446,-1.6454,-.4993;3.7776,1.401,-1.7426;-2.1662,2.0248,2.7085;-4.0896,.3664,-1.3649;3.3506,-1.3498,-.7006;3.6091,-1.7309,-1.555;-1.8078,1.8924,-.2315;-1.6539,2.0579,.7874;3.3886,-.3135,-.7935;-2.6574,1.2922,-.3316;-1.3568,2.2115,2.2159;-.7606,1.485,2.4437;3.4056,1.1508,-.888;2.4854,1.4411,-.9269;-3.7999,.3903,-.4443;-3.4505,-.4943,-.2741;1.048,-2.8601,.2695; 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 667.9472526007 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 2.003e-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 0.014 sec Total time needed 0.020 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:.0292,-1.0882,.2226;.2161,-.7398,1.5638;-1.2626,-1.5957,.056;.181,.0704,-.5844;1.0338,-2.0444,-.246;-1.0504,1.3348,-.5172;2.3446,-1.6454,-.4993;3.7776,1.401,-1.7426;-2.1662,2.0248,2.7085;-4.0896,.3664,-1.3649;3.3506,-1.3498,-.7006;3.6091,-1.7309,-1.555;-1.8078,1.8924,-.2315;-1.6539,2.0579,.7874;3.3886,-.3135,-.7935;-2.6574,1.2922,-.3316;-1.3568,2.2115,2.2159;-.7606,1.485,2.4437;3.4056,1.1508,-.888;2.4854,1.4411,-.9269;-3.7999,.3903,-.4443;-3.4505,-.4943,-.2741;1.048,-2.8601,.2695; 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 1631 GEPOL Volume 1057.9370 GEPOL Surface-area 793.5365 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16326172 667.94725260 -1450.11051432 -2401.01830164 950.90778732 -0.15049757 -1559.36386196 777.20060024 2.00638530 45.999978405079 45.999978405079 91.999956810158 -49.256906610047 -4.186129272383 -53.443035882430 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 -681.9969 -681.5845 -681.5725 -532.1028 -532.0820 -531.2553 -531.2543 -531.2366 -530.6339 -192.1738 -35.6944 -34.4858 -34.2547 -32.5244 -32.4484 -31.2183 -31.1177 -31.0118 -30.3498 -17.8908 -17.6770 -17.6315 -17.6038 -17.2075 -16.7462 -16.7094 -16.6989 -16.0440 -15.2581 -15.2052 -13.9455 -13.7710 -13.1724 -13.1131 -12.9877 -12.9084 -12.8310 -12.6179 -12.1801 -12.1590 -11.5888 -11.3276 -11.0948 -11.0247 -10.9694 -10.4710 2.8591 3.2387 3.8444 4.2545 4.7309 5.3402 5.6897 5.8213 6.1586 7.7072 7.8945 7.9671 8.3571 9.2372 9.4262 9.6811 10.3670 12.6132 12.7478 13.1524 14.7407 20.5577 21.5868 21.6713 22.0681 22.8565 23.1178 23.5618 24.1250 24.3604 24.7512 25.6180 25.8216 25.9298 25.9757 26.1776 26.9397 27.4568 27.5691 28.2753 28.6636 29.6994 29.9351 30.0432 30.4997 30.7351 31.5393 31.7006 32.0101 32.0737 32.3660 32.6154 32.8351 33.2766 33.4773 33.9240 34.1907 34.7981 35.3074 35.8522 36.4052 36.6138 37.3554 37.8391 38.1757 39.0904 39.8486 41.1168 42.0668 44.9430 45.8130 45.9924 46.1934 46.3647 46.4780 46.8507 47.2192 47.2917 47.4073 47.6034 47.6137 47.6402 48.1444 48.1555 48.5306 48.6902 48.8282 48.8852 49.1524 49.3090 49.6740 50.0269 51.3871 52.0524 52.1755 52.6877 52.9610 56.2453 62.2237 64.6175 64.7361 64.8311 65.5687 66.5135 67.0119 68.3368 70.1029 70.4675 71.8820 72.1453 72.3018 73.2087 76.4168 76.7666 78.4384 80.0102 82.7236 87.3450 88.8256 88.8686 270.5617 687.3958 688.0612 691.3432 693.9927 697.0482 697.2791 889.8272 890.5862 898.6501 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 0.713591 -0.401606 -0.401565 -0.421013 -0.773453 0.517952 0.542671 0.492537 0.492249 0.492980 -0.858106 0.517220 -0.870456 0.520122 0.522301 0.519202 -0.854635 0.488618 -0.854236 0.488832 -0.854870 0.487051 0.494616 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 9.4016 9.4016 9.4210 8.7735 0.4820 0.4573 0.5075 0.5078 0.5070 8.8581 0.4828 8.8705 0.4799 0.4777 0.4808 8.8546 0.5114 8.8542 0.5112 8.8549 0.5129 0.5054 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 -0.4016 -0.4016 -0.4210 -0.7735 0.5180 0.5427 0.4925 0.4922 0.4930 -0.8581 0.5172 -0.8705 0.5201 0.5223 0.5192 -0.8546 0.4886 -0.8542 0.4888 -0.8549 0.4871 0.4946 3.6401 1.0029 0.9987 0.9841 1.8751 0.7533 0.7203 0.7430 0.7432 0.7425 1.7481 0.7225 1.7400 0.7510 0.7487 0.7529 1.7341 0.7542 1.7330 0.7512 1.7340 0.7574 0.7363 3.6401 1.0029 0.9987 0.9841 1.8751 0.7533 0.7203 0.7430 0.7432 0.7425 1.7481 0.7225 1.7400 0.7510 0.7487 0.7529 1.7341 0.7542 1.7330 0.7512 1.7340 0.7574 0.7363 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9510 0.9437 0.8160 0.8598 0.1122 0.2479 0.7266 0.6368 0.4655 0.7432 0.7435 0.7430 0.7199 0.5155 0.5200 0.5165 0.2330 0.2323 0.2362 0.7341 0.7385 0.7328 0 1 0 2 0 3 0 4 3 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 -0.007779708 -782.101135873314 1.66912 -0.93488 0.73425 7.75617 -7.11554 0.64063 -3.58640 1.50080 -2.08560 2.30201 5.85125 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:.0281,-1.0858,.2224;.2144,-.7372,1.5635;-1.2637,-1.5932,.0557;.1803,.0727,-.5847;1.0323,-2.0422,-.2459;-1.0514,1.3342,-.5173;2.344,-1.6459,-.4974;3.7791,1.4007,-1.7418;-2.1609,2.0235,2.7113;-4.089,.364,-1.3654;3.3495,-1.3494,-.7001;3.6071,-1.7307,-1.5542;-1.8091,1.8908,-.2308;-1.6541,2.055,.7877;3.3854,-.3132,-.7947;-2.6576,1.2895,-.3318;-1.3547,2.2112,2.215;-.7578,1.4849,2.4381;3.4077,1.1508,-.8868;2.4882,1.4426,-.9246;-3.8002,.388,-.4446;-3.4483,-.4954,-.2751;1.0448,-2.8584,.2687; 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 668.1281861874 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 2.003e-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 0.012 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;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:.0281,-1.0858,.2224;.2144,-.7372,1.5635;-1.2637,-1.5932,.0557;.1803,.0727,-.5847;1.0323,-2.0422,-.2459;-1.0514,1.3342,-.5173;2.344,-1.6459,-.4974;3.7791,1.4007,-1.7418;-2.1609,2.0235,2.7113;-4.089,.364,-1.3654;3.3495,-1.3494,-.7001;3.6071,-1.7307,-1.5542;-1.8091,1.8908,-.2308;-1.6541,2.055,.7877;3.3854,-.3132,-.7947;-2.6576,1.2895,-.3318;-1.3547,2.2112,2.215;-.7578,1.4849,2.4381;3.4077,1.1508,-.8868;2.4882,1.4426,-.9246;-3.8002,.388,-.4446;-3.4483,-.4954,-.2751;1.0448,-2.8584,.2687; 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 1057.6682 GEPOL Surface-area 793.0769 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16332110 668.12818619 -1450.29150728 -2401.35835034 951.06684306 -0.15047700 -1559.37014897 777.20682787 2.00637732 45.999980594711 45.999980594711 91.999961189422 -49.257782135083 -4.186243063511 -53.444025198594 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 -682.0011 -681.5855 -681.5728 -532.0937 -532.0760 -531.2553 -531.2494 -531.2366 -530.6363 -192.1743 -35.6968 -34.4884 -34.2562 -32.5281 -32.4508 -31.2248 -31.1204 -31.0176 -30.3538 -17.8927 -17.6778 -17.6341 -17.6092 -17.2071 -16.7487 -16.7117 -16.7071 -16.0465 -15.2599 -15.2074 -13.9455 -13.7722 -13.1741 -13.1147 -12.9904 -12.9100 -12.8333 -12.6185 -12.1817 -12.1606 -11.5902 -11.3290 -11.0968 -11.0273 -10.9708 -10.4734 2.8636 3.2424 3.8490 4.2560 4.7352 5.3451 5.6958 5.8252 6.1610 7.7125 7.8958 7.9720 8.3672 9.2425 9.4352 9.6927 10.3629 12.6176 12.7477 13.1530 14.7422 20.5426 21.5847 21.6708 22.0694 22.8627 23.1192 23.5621 24.1260 24.3646 24.7561 25.6200 25.8283 25.9377 25.9773 26.1832 26.9507 27.4551 27.5703 28.2787 28.6697 29.6973 29.9373 30.0467 30.5053 30.7343 31.5395 31.7127 32.0093 32.0759 32.3660 32.6144 32.8382 33.2793 33.4776 33.9282 34.1971 34.7994 35.3107 35.8457 36.4079 36.6133 37.3593 37.8326 38.1964 39.1191 39.8606 41.1287 42.0637 44.9398 45.8128 45.9884 46.1921 46.3657 46.4825 46.8524 47.2184 47.2874 47.4076 47.6011 47.6126 47.6398 48.1457 48.1592 48.5264 48.6935 48.8280 48.8881 49.1543 49.3095 49.6772 50.0301 51.3872 52.0607 52.1771 52.6980 52.9627 56.2506 62.2334 64.6398 64.7436 64.8421 65.5685 66.5226 67.0103 68.3532 70.1364 70.4687 71.8994 72.1517 72.3266 73.2144 76.4267 76.7930 78.4701 80.0179 82.7293 87.3460 88.8282 88.8697 270.5689 687.4117 688.0631 691.3640 694.0093 697.0729 697.2868 889.8247 890.5878 898.6532 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 0.713548 -0.401514 -0.401437 -0.421114 -0.773297 0.517880 0.542628 0.492558 0.492216 0.492970 -0.857912 0.517086 -0.870250 0.520037 0.522251 0.519117 -0.854605 0.488446 -0.854185 0.488838 -0.854910 0.486977 0.494671 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 4.2865 9.4015 9.4014 9.4211 8.7733 0.4821 0.4574 0.5074 0.5078 0.5070 8.8579 0.4829 8.8702 0.4800 0.4777 0.4809 8.8546 0.5116 8.8542 0.5112 8.8549 0.5130 0.5053 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 0.7135 -0.4015 -0.4014 -0.4211 -0.7733 0.5179 0.5426 0.4926 0.4922 0.4930 -0.8579 0.5171 -0.8702 0.5200 0.5223 0.5191 -0.8546 0.4884 -0.8542 0.4888 -0.8549 0.4870 0.4947 3.6401 1.0031 0.9989 0.9840 1.8753 0.7534 0.7203 0.7430 0.7432 0.7426 1.7482 0.7226 1.7402 0.7511 0.7487 0.7530 1.7340 0.7544 1.7331 0.7512 1.7340 0.7575 0.7363 3.6401 1.0031 0.9989 0.9840 1.8753 0.7534 0.7203 0.7430 0.7432 0.7426 1.7482 0.7226 1.7402 0.7511 0.7487 0.7530 1.7340 0.7544 1.7331 0.7512 1.7340 0.7575 0.7363 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9508 0.9436 0.8156 0.8601 0.1125 0.2479 0.7265 0.6367 0.4656 0.7432 0.7436 0.7430 0.7201 0.5155 0.5202 0.5166 0.2330 0.2323 0.2363 0.7341 0.7386 0.7327 0 1 0 2 0 3 0 4 3 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 -0.007784578 -782.101147029090 1.68152 -0.94064 0.74088 7.73314 -7.10224 0.63090 -3.58546 1.49815 -2.08731 2.30300 5.85376 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:.0281,-1.0858,.2224;.2144,-.7372,1.5635;-1.2637,-1.5932,.0557;.1803,.0727,-.5847;1.0323,-2.0422,-.2459;-1.0514,1.3342,-.5173;2.344,-1.6459,-.4974;3.7791,1.4007,-1.7418;-2.1609,2.0235,2.7113;-4.089,.364,-1.3654;3.3495,-1.3494,-.7001;3.6071,-1.7307,-1.5542;-1.8091,1.8908,-.2308;-1.6541,2.055,.7877;3.3854,-.3132,-.7947;-2.6576,1.2895,-.3318;-1.3547,2.2112,2.215;-.7578,1.4849,2.4381;3.4077,1.1508,-.8868;2.4882,1.4426,-.9246;-3.8002,.388,-.4446;-3.4483,-.4954,-.2751;1.0448,-2.8584,.2687; 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 668.1281861874 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 2.003e-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 0.017 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:.0281,-1.0858,.2224;.2144,-.7372,1.5635;-1.2637,-1.5932,.0557;.1803,.0727,-.5847;1.0323,-2.0422,-.2459;-1.0514,1.3342,-.5173;2.344,-1.6459,-.4974;3.7791,1.4007,-1.7418;-2.1609,2.0235,2.7113;-4.089,.364,-1.3654;3.3495,-1.3494,-.7001;3.6071,-1.7307,-1.5542;-1.8091,1.8908,-.2308;-1.6541,2.055,.7877;3.3854,-.3132,-.7947;-2.6576,1.2895,-.3318;-1.3547,2.2112,2.215;-.7578,1.4849,2.4381;3.4077,1.1508,-.8868;2.4882,1.4426,-.9246;-3.8002,.388,-.4446;-3.4483,-.4954,-.2751;1.0448,-2.8584,.2687; 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 1057.6682 GEPOL Surface-area 793.0769 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16331042 668.12818619 -1450.29149661 -2401.35771420 951.06621759 -0.15047765 -1559.36945131 777.20614089 2.00637819 45.999980594078 45.999980594078 91.999961188156 -49.257762858066 -4.186242502400 -53.444005360466 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 -682.0002 -681.5855 -681.5730 -532.0931 -532.0761 -531.2542 -531.2459 -531.2364 -530.6352 -192.1744 -35.6968 -34.4883 -34.2563 -32.5273 -32.4506 -31.2235 -31.1203 -31.0163 -30.3534 -17.8924 -17.6775 -17.6338 -17.6086 -17.2067 -16.7482 -16.7114 -16.7056 -16.0464 -15.2599 -15.2072 -13.9450 -13.7721 -13.1739 -13.1145 -12.9897 -12.9097 -12.8333 -12.6183 -12.1817 -12.1605 -11.5903 -11.3288 -11.0958 -11.0269 -10.9696 -10.4732 2.8640 3.2427 3.8495 4.2562 4.7355 5.3454 5.6963 5.8255 6.1613 7.7128 7.8960 7.9721 8.3677 9.2427 9.4354 9.6934 10.3631 12.6177 12.7477 13.1530 14.7422 20.5432 21.5850 21.6712 22.0697 22.8631 23.1193 23.5625 24.1266 24.3649 24.7564 25.6201 25.8288 25.9386 25.9779 26.1834 26.9514 27.4553 27.5706 28.2793 28.6700 29.6977 29.9377 30.0469 30.5055 30.7347 31.5398 31.7136 32.0095 32.0762 32.3662 32.6145 32.8385 33.2793 33.4776 33.9282 34.1973 34.7994 35.3110 35.8458 36.4080 36.6134 37.3594 37.8326 38.1967 39.1193 39.8608 41.1289 42.0641 44.9399 45.8130 45.9888 46.1924 46.3660 46.4827 46.8527 47.2187 47.2885 47.4082 47.6016 47.6131 47.6402 48.1459 48.1598 48.5266 48.6942 48.8281 48.8882 49.1547 49.3097 49.6776 50.0304 51.3874 52.0609 52.1773 52.6987 52.9628 56.2507 62.2335 64.6410 64.7437 64.8427 65.5685 66.5226 67.0102 68.3535 70.1370 70.4688 71.9001 72.1518 72.3276 73.2144 76.4269 76.7937 78.4708 80.0181 82.7295 87.3460 88.8281 88.8696 270.5688 687.4134 688.0634 691.3661 694.0099 697.0738 697.2870 889.8251 890.5878 898.6533 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 0.713541 -0.401517 -0.401438 -0.421110 -0.773279 0.517882 0.542628 0.492559 0.492201 0.492961 -0.857914 0.517088 -0.870259 0.520025 0.522245 0.519116 -0.854566 0.488431 -0.854181 0.488841 -0.854899 0.486974 0.494671 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 4.2865 9.4015 9.4014 9.4211 8.7733 0.4821 0.4574 0.5074 0.5078 0.5070 8.8579 0.4829 8.8703 0.4800 0.4778 0.4809 8.8546 0.5116 8.8542 0.5112 8.8549 0.5130 0.5053 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 0.7135 -0.4015 -0.4014 -0.4211 -0.7733 0.5179 0.5426 0.4926 0.4922 0.4930 -0.8579 0.5171 -0.8703 0.5200 0.5222 0.5191 -0.8546 0.4884 -0.8542 0.4888 -0.8549 0.4870 0.4947 3.6401 1.0031 0.9989 0.9840 1.8753 0.7534 0.7203 0.7430 0.7432 0.7426 1.7482 0.7226 1.7401 0.7511 0.7487 0.7530 1.7341 0.7544 1.7331 0.7512 1.7340 0.7575 0.7363 3.6401 1.0031 0.9989 0.9840 1.8753 0.7534 0.7203 0.7430 0.7432 0.7426 1.7482 0.7226 1.7401 0.7511 0.7487 0.7530 1.7341 0.7544 1.7331 0.7512 1.7340 0.7575 0.7363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9508 0.9436 0.8156 0.8601 0.1125 0.2479 0.7265 0.6367 0.4656 0.7432 0.7436 0.7430 0.7201 0.5155 0.5201 0.5166 0.2330 0.2324 0.2363 0.7341 0.7386 0.7327 0 1 0 2 0 3 0 4 3 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 -0.007784578 -782.101136354823 1.68152 -0.94057 0.74095 7.73314 -7.10234 0.63080 -3.58546 1.49818 -2.08729 2.30298 5.85370