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:.6829,.3802,.8304;.3334,.3778,-.5495;.319,1.6108,1.4043;-.0126,-.6594,1.4783;2.1388,.1993,.8748;-1.3758,.712,-.8251;2.7604,-.8421,.2402;1.453,-1.2578,-2.5327;-3.5263,2.8632,1.0477;-2.5696,-1.4236,.9994;3.2815,-1.6218,-.2886;3.1227,-2.464,.1635;-2.3467,.8586,-.7949;-2.5099,1.7179,-.2269;2.8849,-1.6942,-1.2446;-2.7531,.0373,-.2931;-2.7026,2.9376,.5514;-2.0086,2.9585,1.2227;2.2867,-1.74,-2.591;2.8343,-1.2104,-3.1832;-3.2834,-1.1191,.4213;-3.4036,-1.8316,-.2188;2.5013,.2888,1.7648; 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 661.0089248441 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 1.958e-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 0.015 sec Total time needed 0.022 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:.6829,.3802,.8304;.3334,.3778,-.5495;.319,1.6108,1.4043;-.0126,-.6594,1.4783;2.1388,.1993,.8748;-1.3758,.712,-.8251;2.7604,-.8421,.2402;1.453,-1.2578,-2.5327;-3.5263,2.8632,1.0477;-2.5696,-1.4236,.9994;3.2815,-1.6218,-.2886;3.1227,-2.464,.1635;-2.3467,.8586,-.7949;-2.5099,1.7179,-.2269;2.8849,-1.6942,-1.2446;-2.7531,.0373,-.2931;-2.7026,2.9376,.5514;-2.0086,2.9585,1.2227;2.2867,-1.74,-2.591;2.8343,-1.2104,-3.1832;-3.2834,-1.1191,.4213;-3.4036,-1.8316,-.2188;2.5013,.2888,1.7648; 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 1648 GEPOL Volume 1065.9777 GEPOL Surface-area 809.4995 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16185013 661.00892484 -1443.17077497 -2387.25635368 944.08557871 -0.14990058 -1559.32465327 777.16280314 2.00643243 46.000017085987 46.000017085987 92.000034171974 -49.253611097256 -4.185428938755 -53.439040036011 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 -682.0185 -681.5647 -681.5568 -532.0542 -532.0301 -531.2719 -531.2415 -531.2149 -530.7072 -192.2536 -35.6257 -34.4471 -34.1837 -32.4806 -32.4133 -31.2255 -31.1041 -31.0115 -30.4088 -17.8867 -17.7001 -17.6557 -17.5918 -17.2425 -16.7485 -16.7382 -16.7140 -15.9952 -15.2045 -15.1416 -13.8937 -13.7327 -13.1729 -13.0825 -12.9260 -12.9037 -12.7129 -12.5878 -12.1847 -12.1057 -11.5697 -11.3954 -11.1219 -11.0357 -10.9772 -10.4909 2.9222 3.2486 3.7991 4.1965 4.7767 5.3474 5.6512 5.8060 6.0829 7.5755 7.7247 7.9856 8.3486 9.2278 9.5247 9.7982 10.4135 12.4338 12.6191 13.1409 14.5635 20.7369 21.6280 21.8461 21.9557 22.6688 22.7956 23.5836 23.8303 23.9516 24.7719 25.5135 25.8680 25.9517 26.0716 26.7916 27.0495 27.3704 27.7608 28.1659 28.3003 29.5291 29.9518 30.4739 30.6549 31.2228 31.5585 31.6095 31.8127 32.0953 32.1598 32.4247 32.8572 33.1874 33.7068 33.7976 33.9072 34.7742 35.3586 35.8903 36.3394 36.5967 36.8119 37.5975 37.7650 37.8921 39.8142 41.2708 42.3179 44.7890 45.6794 45.9960 46.1957 46.3199 46.4981 46.7024 47.2018 47.3184 47.3741 47.6082 47.6329 47.6781 48.0136 48.2071 48.3162 48.5152 48.7664 48.8001 49.2004 49.4526 49.8271 50.0930 51.2842 51.8812 52.2136 52.6047 53.1589 56.1584 61.8893 64.6377 64.6438 64.8906 65.2971 66.2176 67.0404 68.1882 70.2749 70.7476 71.8832 72.0374 72.2941 72.9157 76.3830 76.9907 78.6605 80.3370 82.3971 87.1095 88.4828 88.7109 270.1863 687.3594 687.9797 691.3348 693.8424 697.2523 697.3442 889.6632 890.3352 898.4578 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 0.724726 -0.422341 -0.408563 -0.408803 -0.774439 0.521876 0.543877 0.488721 0.492897 0.489424 -0.859064 0.516359 -0.877040 0.521317 0.520511 0.519683 -0.853788 0.489414 -0.854032 0.491948 -0.853013 0.493208 0.497122 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 4.2753 9.4223 9.4086 9.4088 8.7744 0.4781 0.4561 0.5113 0.5071 0.5106 8.8591 0.4836 8.8770 0.4787 0.4795 0.4803 8.8538 0.5106 8.8540 0.5081 8.8530 0.5068 0.5029 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 0.7247 -0.4223 -0.4086 -0.4088 -0.7744 0.5219 0.5439 0.4887 0.4929 0.4894 -0.8591 0.5164 -0.8770 0.5213 0.5205 0.5197 -0.8538 0.4894 -0.8540 0.4919 -0.8530 0.4932 0.4971 3.6286 0.9846 0.9892 0.9944 1.8736 0.7508 0.7175 0.7503 0.7426 0.7512 1.7477 0.7230 1.7285 0.7503 0.7509 0.7523 1.7345 0.7511 1.7332 0.7432 1.7364 0.7421 0.7338 3.6286 0.9846 0.9892 0.9944 1.8736 0.7508 0.7175 0.7503 0.7426 0.7512 1.7477 0.7230 1.7285 0.7503 0.7509 0.7523 1.7345 0.7511 1.7332 0.7432 1.7364 0.7421 0.7338 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8129 0.9427 0.9472 0.8529 0.1188 0.2548 0.7246 0.6269 0.4553 0.7405 0.7428 0.7376 0.7205 0.5208 0.5159 0.5156 0.2346 0.2298 0.2362 0.7377 0.7438 0.7425 0 1 0 2 0 3 0 4 1 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 -0.007606843 -782.101243571473 -3.89043 3.41886 -0.47157 -4.50046 2.43786 -2.06260 -6.74839 5.84107 -0.90732 2.30216 5.85162 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:.6854,.375,.8309;.3281,.3511,-.5442;.3123,1.6062,1.3818;.0039,-.6557,1.4934;2.1385,.2005,.8808;-1.3718,.7133,-.8285;2.7585,-.8418,.246;1.4481,-1.2508,-2.5361;-3.5213,2.8575,1.0537;-2.5715,-1.4243,.9998;3.2764,-1.6196,-.2877;3.1153,-2.4623,.1627;-2.3427,.859,-.7998;-2.5069,1.7199,-.2341;2.8753,-1.6888,-1.2423;-2.7484,.0401,-.2957;-2.7005,2.9365,.5524;-2.0032,2.9563,1.2202;2.2822,-1.7332,-2.591;2.8313,-1.2052,-3.1834;-3.2793,-1.1172,.4184;-3.4028,-1.8328,-.2178;2.4998,.2944,1.7707; 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 661.9812192886 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 1.951e-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 0.060 sec Total time needed 0.070 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:.6854,.375,.8309;.3281,.3511,-.5442;.3123,1.6062,1.3818;.0039,-.6557,1.4934;2.1385,.2005,.8808;-1.3718,.7133,-.8285;2.7585,-.8418,.246;1.4481,-1.2508,-2.5361;-3.5213,2.8575,1.0537;-2.5715,-1.4243,.9998;3.2764,-1.6196,-.2877;3.1153,-2.4623,.1627;-2.3427,.859,-.7998;-2.5069,1.7199,-.2341;2.8753,-1.6888,-1.2423;-2.7484,.0401,-.2957;-2.7005,2.9365,.5524;-2.0032,2.9563,1.2202;2.2822,-1.7332,-2.591;2.8313,-1.2052,-3.1834;-3.2793,-1.1172,.4184;-3.4028,-1.8328,-.2178;2.4998,.2944,1.7707; 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 1646 GEPOL Volume 1064.9632 GEPOL Surface-area 808.7415 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16228036 661.98121929 -1444.14349965 -2389.19386082 945.05036117 -0.14953673 -1559.36196075 777.19968039 2.00638523 46.000017348457 46.000017348457 92.000034696914 -49.258368425325 -4.186101631589 -53.444470056914 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 -681.5457 -681.5267 -532.0583 -532.0316 -531.2586 -531.2406 -531.2158 -530.6873 -192.1777 -35.6602 -34.4550 -34.2046 -32.4866 -32.4165 -31.2240 -31.1021 -31.0127 -30.4094 -17.8903 -17.7022 -17.6592 -17.5924 -17.2489 -16.7479 -16.7316 -16.7121 -16.0145 -15.2310 -15.1643 -13.9021 -13.7360 -13.1774 -13.0858 -12.9352 -12.9071 -12.7148 -12.5910 -12.1773 -12.1019 -11.5557 -11.3820 -11.1192 -11.0353 -10.9752 -10.4771 2.9274 3.2514 3.8040 4.1997 4.7762 5.3574 5.6579 5.8117 6.0886 7.6009 7.7610 7.9970 8.3684 9.2639 9.5792 9.7910 10.4428 12.5356 12.6852 13.1966 14.7323 20.7303 21.6270 21.8387 21.9460 22.6723 22.7950 23.5774 23.8360 23.9643 24.7918 25.5231 25.8799 25.9660 26.0759 26.7867 27.0410 27.3737 27.7909 28.1698 28.3081 29.5090 29.9448 30.4730 30.6303 31.2102 31.5378 31.6127 31.8089 32.0979 32.1537 32.4097 32.8694 33.1852 33.6990 33.8218 33.9077 34.7956 35.3926 35.9136 36.3795 36.6296 36.8179 37.5917 37.7956 37.9822 39.8412 41.2850 42.3132 44.8948 45.8087 46.0705 46.2508 46.3429 46.5377 46.7988 47.2100 47.3216 47.3936 47.6200 47.6418 47.6884 48.0707 48.2293 48.3246 48.7085 48.7766 48.8488 49.2046 49.4426 49.8327 50.1005 51.3167 51.9614 52.2367 52.6347 53.1871 56.2891 62.1024 64.6442 64.6653 64.8947 65.5059 66.3166 67.1296 68.2087 70.4400 70.7428 71.9096 72.0300 72.2976 73.0700 76.3801 76.9806 78.6546 80.3470 82.5890 87.2823 88.7203 88.8418 270.4626 687.3561 687.9846 691.3171 693.8772 697.2539 697.3486 889.8005 890.5313 898.6249 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 0.714210 -0.421382 -0.404435 -0.404693 -0.773376 0.522032 0.543935 0.488662 0.492831 0.489491 -0.858926 0.516305 -0.876657 0.521275 0.520530 0.519809 -0.853892 0.489249 -0.854088 0.491968 -0.853127 0.493117 0.497162 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 4.2858 9.4214 9.4044 9.4047 8.7734 0.4780 0.4561 0.5113 0.5072 0.5105 8.8589 0.4837 8.8767 0.4787 0.4795 0.4802 8.8539 0.5108 8.8541 0.5080 8.8531 0.5069 0.5028 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 0.7142 -0.4214 -0.4044 -0.4047 -0.7734 0.5220 0.5439 0.4887 0.4928 0.4895 -0.8589 0.5163 -0.8767 0.5213 0.5205 0.5198 -0.8539 0.4892 -0.8541 0.4920 -0.8531 0.4931 0.4972 3.6426 0.9852 0.9938 0.9986 1.8745 0.7506 0.7175 0.7505 0.7427 0.7508 1.7479 0.7230 1.7294 0.7505 0.7509 0.7523 1.7345 0.7513 1.7330 0.7432 1.7360 0.7422 0.7339 3.6426 0.9852 0.9938 0.9986 1.8745 0.7506 0.7175 0.7505 0.7427 0.7508 1.7479 0.7230 1.7294 0.7505 0.7509 0.7523 1.7345 0.7513 1.7330 0.7432 1.7360 0.7422 0.7339 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8137 0.9478 0.9534 0.8543 0.1187 0.2548 0.7245 0.6267 0.4553 0.7404 0.7428 0.7380 0.7206 0.5207 0.5163 0.5164 0.2343 0.2297 0.2353 0.7377 0.7438 0.7426 0 1 0 2 0 3 0 4 1 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 -0.007615901 -782.101406682847 -3.90886 3.42749 -0.48137 -4.43222 2.39036 -2.04186 -6.74420 5.84248 -0.90173 2.28342 5.80399 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:.6836,.3684,.8359;.3269,.3154,-.5374;.302,1.6053,1.3541;.012,-.6505,1.5146;2.1358,.2033,.8896;-1.3627,.708,-.8345;2.7537,-.8388,.2512;1.4389,-1.2409,-2.5386;-3.511,2.8473,1.0592;-2.572,-1.4231,1.0019;3.2684,-1.6151,-.2865;3.0992,-2.4594,.1583;-2.333,.8586,-.8061;-2.4936,1.7156,-.2342;2.8694,-1.6761,-1.243;-2.7405,.0393,-.3063;-2.6945,2.9339,.5514;-1.9931,2.9563,1.2147;2.2734,-1.7232,-2.5901;2.8229,-1.1978,-3.1845;-3.2739,-1.114,.4157;-3.4017,-1.8342,-.2144;2.4964,.3,1.7793; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 663.1402752941 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 1.943e-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 0.015 sec Total time needed 0.022 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:.6836,.3684,.8359;.3269,.3154,-.5374;.302,1.6053,1.3541;.012,-.6505,1.5146;2.1358,.2033,.8896;-1.3627,.708,-.8345;2.7537,-.8388,.2512;1.4389,-1.2409,-2.5386;-3.511,2.8473,1.0592;-2.572,-1.4231,1.0019;3.2684,-1.6151,-.2865;3.0992,-2.4594,.1583;-2.333,.8586,-.8061;-2.4936,1.7156,-.2342;2.8694,-1.6761,-1.243;-2.7405,.0393,-.3063;-2.6945,2.9339,.5514;-1.9931,2.9563,1.2147;2.2734,-1.7232,-2.5901;2.8229,-1.1978,-3.1845;-3.2739,-1.114,.4157;-3.4017,-1.8342,-.2144;2.4964,.3,1.7793; 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 1641 GEPOL Volume 1064.1295 GEPOL Surface-area 807.4398 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16260168 663.14027529 -1445.30287698 -2391.49654020 946.19366322 -0.14913304 -1559.39342687 777.23082519 2.00634532 46.000023162218 46.000023162218 92.000046324437 -49.261870621010 -4.186616889320 -53.448487510330 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 -681.9816 -681.5477 -681.5286 -532.0664 -532.0329 -531.2532 -531.2406 -531.2163 -530.6731 -192.1310 -35.6916 -34.4613 -34.2404 -32.4969 -32.4175 -31.2212 -31.1018 -31.0136 -30.4075 -17.8916 -17.7035 -17.6635 -17.5917 -17.2581 -16.7439 -16.7244 -16.7118 -16.0352 -15.2607 -15.1834 -13.9070 -13.7429 -13.1862 -13.0918 -12.9460 -12.9091 -12.7156 -12.5928 -12.1761 -12.1084 -11.5571 -11.3774 -11.1180 -11.0356 -10.9763 -10.4696 2.9310 3.2561 3.8081 4.2012 4.7766 5.3609 5.6629 5.8173 6.0969 7.6211 7.7792 8.0047 8.3847 9.2796 9.6009 9.7828 10.4645 12.5910 12.7560 13.2321 14.8563 20.7229 21.6201 21.8282 21.9333 22.6802 22.7914 23.5705 23.8299 23.9810 24.7899 25.5369 25.8907 25.9797 26.0789 26.7864 27.0435 27.3783 27.8292 28.1790 28.3193 29.4868 29.9372 30.4684 30.6101 31.2125 31.5257 31.6055 31.8115 32.1034 32.1457 32.4169 32.8782 33.1671 33.6979 33.8528 33.9116 34.8022 35.4084 35.9319 36.4353 36.6449 36.8416 37.5966 37.8155 38.0633 39.8754 41.3083 42.2880 44.9542 45.8833 46.0853 46.2756 46.3713 46.5719 46.8832 47.2162 47.3200 47.4110 47.6305 47.6447 47.6959 48.1154 48.2310 48.3601 48.7515 48.8155 48.9739 49.2230 49.4359 49.8388 50.1109 51.3384 52.0034 52.2690 52.6566 53.2078 56.3725 62.2390 64.6574 64.6801 64.9121 65.6221 66.4250 67.2182 68.1855 70.5666 70.7351 71.9206 72.0298 72.2976 73.1792 76.3936 76.9254 78.6470 80.3352 82.7010 87.4204 88.8588 88.9792 270.6557 687.3444 687.9971 691.3188 693.8969 697.2620 697.3556 889.8916 890.6676 898.7490 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 0.706245 -0.421407 -0.400837 -0.400554 -0.772891 0.522082 0.544050 0.488488 0.492714 0.489559 -0.858875 0.516306 -0.875935 0.521179 0.520518 0.519792 -0.853934 0.489017 -0.854097 0.491988 -0.853409 0.493001 0.497000 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 4.2938 9.4214 9.4008 9.4006 8.7729 0.4779 0.4559 0.5115 0.5073 0.5104 8.8589 0.4837 8.8759 0.4788 0.4795 0.4802 8.8539 0.5110 8.8541 0.5080 8.8534 0.5070 0.5030 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 0.7062 -0.4214 -0.4008 -0.4006 -0.7729 0.5221 0.5441 0.4885 0.4927 0.4896 -0.8589 0.5163 -0.8759 0.5212 0.5205 0.5198 -0.8539 0.4890 -0.8541 0.4920 -0.8534 0.4930 0.4970 3.6529 0.9843 0.9980 1.0036 1.8746 0.7506 0.7175 0.7509 0.7428 0.7505 1.7480 0.7230 1.7305 0.7507 0.7509 0.7525 1.7344 0.7516 1.7331 0.7432 1.7354 0.7423 0.7341 3.6529 0.9843 0.9980 1.0036 1.8746 0.7506 0.7175 0.7509 0.7428 0.7505 1.7480 0.7230 1.7305 0.7507 0.7509 0.7525 1.7344 0.7516 1.7331 0.7432 1.7354 0.7423 0.7341 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8126 0.9519 0.9594 0.8547 0.1188 0.2548 0.7246 0.6267 0.4553 0.7403 0.7430 0.7382 0.7206 0.5205 0.5166 0.5176 0.2342 0.2299 0.2345 0.7376 0.7438 0.7427 0 1 0 2 0 3 0 4 1 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 -0.007633926 -782.101436196559 -3.89827 3.41651 -0.48176 -4.36038 2.32969 -2.03069 -6.75750 5.85863 -0.89887 2.27239 5.77597 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:.6806,.365,.8391;.3273,.2978,-.5352;.2936,1.6043,1.345;.0119,-.6494,1.5248;2.1339,.2064,.8951;-1.3565,.7019,-.8348;2.752,-.8343,.2536;1.4323,-1.2349,-2.5419;-3.4997,2.8402,1.0606;-2.5711,-1.4227,1.0045;3.2622,-1.6109,-.2878;3.0931,-2.4547,.1581;-2.3267,.8547,-.8105;-2.4892,1.7168,-.2473;2.8564,-1.6725,-1.2414;-2.7361,.0416,-.3032;-2.6858,2.9309,.5495;-1.9818,2.9523,1.2102;2.2677,-1.7158,-2.5914;2.818,-1.1894,-3.1839;-3.2711,-1.1143,.4156;-3.3977,-1.8356,-.2134;2.4933,.3008,1.7854; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 663.7057018101 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 1.948e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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:.6806,.365,.8391;.3273,.2978,-.5352;.2936,1.6043,1.345;.0119,-.6494,1.5248;2.1339,.2064,.8951;-1.3565,.7019,-.8348;2.752,-.8343,.2536;1.4323,-1.2349,-2.5419;-3.4997,2.8402,1.0606;-2.5711,-1.4227,1.0045;3.2622,-1.6109,-.2878;3.0931,-2.4547,.1581;-2.3267,.8547,-.8105;-2.4892,1.7168,-.2473;2.8564,-1.6725,-1.2414;-2.7361,.0416,-.3032;-2.6858,2.9309,.5495;-1.9818,2.9523,1.2102;2.2677,-1.7158,-2.5914;2.818,-1.1894,-3.1839;-3.2711,-1.1143,.4156;-3.3977,-1.8356,-.2134;2.4933,.3008,1.7854; 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 1642 GEPOL Volume 1063.9002 GEPOL Surface-area 806.4882 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16273356 663.70570181 -1445.86843537 -2392.60436611 946.73593074 -0.14885723 -1559.39612137 777.23338781 2.00634217 46.000026471594 46.000026471594 92.000052943189 -49.262093408443 -4.186668392954 -53.448761801397 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 -681.9845 -681.5595 -681.5414 -532.0738 -532.0349 -531.2509 -531.2345 -531.2152 -530.6742 -192.1379 -35.7020 -34.4694 -34.2560 -32.5017 -32.4199 -31.2165 -31.1027 -31.0113 -30.4062 -17.8958 -17.7039 -17.6616 -17.5916 -17.2655 -16.7428 -16.7192 -16.7136 -16.0435 -15.2703 -15.1926 -13.9096 -13.7463 -13.1914 -13.0955 -12.9495 -12.9105 -12.7208 -12.5973 -12.1815 -12.1177 -11.5654 -11.3808 -11.1143 -11.0369 -10.9720 -10.4709 2.9308 3.2595 3.8104 4.1998 4.7783 5.3625 5.6651 5.8209 6.1038 7.6228 7.7853 8.0001 8.3816 9.2867 9.6043 9.7726 10.4574 12.5853 12.7641 13.2188 14.8667 20.7191 21.6245 21.8151 21.9260 22.6732 22.7831 23.5658 23.8329 23.9898 24.7863 25.5317 25.8996 25.9834 26.0822 26.7839 27.0205 27.3775 27.8451 28.1834 28.3394 29.4829 29.9394 30.4642 30.6015 31.2127 31.5152 31.6159 31.8098 32.1047 32.1451 32.4232 32.8798 33.1660 33.7002 33.8754 33.9085 34.8045 35.4225 35.9372 36.4493 36.6554 36.8683 37.6196 37.8288 38.0857 39.8991 41.2957 42.2745 44.9500 45.8867 46.0821 46.2690 46.3749 46.5703 46.8903 47.2183 47.3249 47.4221 47.6327 47.6524 47.6962 48.1252 48.2186 48.3758 48.7329 48.8027 48.9809 49.2227 49.4279 49.8293 50.1254 51.3304 52.0068 52.2766 52.6804 53.1924 56.3704 62.2299 64.6627 64.6779 64.8983 65.6179 66.4606 67.2095 68.2006 70.5716 70.7513 71.9293 72.0305 72.3035 73.1944 76.3930 76.9294 78.6280 80.3133 82.6972 87.4421 88.8838 88.9729 270.6599 687.3502 687.9966 691.2969 693.9108 697.2405 697.3602 889.8852 890.6828 898.7614 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 0.705739 -0.422095 -0.399973 -0.399278 -0.773180 0.522291 0.543925 0.488380 0.492526 0.489568 -0.858757 0.516233 -0.875776 0.521200 0.520582 0.519799 -0.854134 0.488792 -0.854090 0.492014 -0.853583 0.492912 0.496906 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 4.2943 9.4221 9.4000 9.3993 8.7732 0.4777 0.4561 0.5116 0.5075 0.5104 8.8588 0.4838 8.8758 0.4788 0.4794 0.4802 8.8541 0.5112 8.8541 0.5080 8.8536 0.5071 0.5031 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 0.7057 -0.4221 -0.4000 -0.3993 -0.7732 0.5223 0.5439 0.4884 0.4925 0.4896 -0.8588 0.5162 -0.8758 0.5212 0.5206 0.5198 -0.8541 0.4888 -0.8541 0.4920 -0.8536 0.4929 0.4969 3.6534 0.9833 0.9992 1.0053 1.8743 0.7505 0.7177 0.7511 0.7430 0.7504 1.7481 0.7230 1.7312 0.7510 0.7507 0.7524 1.7341 0.7521 1.7330 0.7432 1.7350 0.7424 0.7342 3.6534 0.9833 0.9992 1.0053 1.8743 0.7505 0.7177 0.7511 0.7430 0.7504 1.7481 0.7230 1.7312 0.7510 0.7507 0.7524 1.7341 0.7521 1.7330 0.7432 1.7350 0.7424 0.7342 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8106 0.9524 0.9613 0.8542 0.1194 0.2549 0.7247 0.6259 0.4554 0.7402 0.7432 0.7382 0.7207 0.5204 0.5173 0.5181 0.2337 0.2299 0.2339 0.7375 0.7437 0.7428 0 1 0 2 0 3 0 4 1 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 -0.007647452 -782.101432119968 -3.87597 3.40039 -0.47558 -4.31705 2.29786 -2.01919 -6.76710 5.87351 -0.89359 2.25871 5.74120 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:.6742,.3595,.8448;.3272,.2706,-.532;.2766,1.6018,1.3341;.0097,-.649,1.5412;2.1297,.2126,.9054;-1.345,.6872,-.841;2.7472,-.8255,.2571;1.4195,-1.2251,-2.5455;-3.4784,2.8265,1.0618;-2.5699,-1.4173,1.0111;3.2513,-1.6026,-.2888;3.0766,-2.4467,.1544;-2.3142,.8485,-.8184;-2.4719,1.7102,-.2545;2.8437,-1.6593,-1.2421;-2.7279,.039,-.3102;-2.6701,2.9257,.5435;-1.9606,2.9508,1.1982;2.2567,-1.7028,-2.592;2.8065,-1.1754,-3.1842;-3.2673,-1.1123,.4169;-3.393,-1.838,-.207;2.4863,.2996,1.7976; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 664.6600134792 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 1.953e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6742,.3595,.8448;.3272,.2706,-.532;.2766,1.6018,1.3341;.0097,-.649,1.5412;2.1297,.2126,.9054;-1.345,.6872,-.841;2.7472,-.8255,.2571;1.4195,-1.2251,-2.5455;-3.4784,2.8265,1.0618;-2.5699,-1.4173,1.0111;3.2513,-1.6026,-.2888;3.0766,-2.4467,.1544;-2.3142,.8485,-.8184;-2.4719,1.7102,-.2545;2.8437,-1.6593,-1.2421;-2.7279,.039,-.3102;-2.6701,2.9257,.5435;-1.9606,2.9508,1.1982;2.2567,-1.7028,-2.592;2.8065,-1.1754,-3.1842;-3.2673,-1.1123,.4169;-3.393,-1.838,-.207;2.4863,.2996,1.7976; 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 1643 GEPOL Volume 1063.5435 GEPOL Surface-area 804.7156 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16294018 664.66001348 -1446.82295366 -2394.46729279 947.64433913 -0.14855136 -1559.39318964 777.23024946 2.00634650 46.000031351242 46.000031351242 92.000062702485 -49.261540944353 -4.186663568452 -53.448204512805 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 -681.9958 -681.5741 -681.5575 -532.0786 -532.0361 -531.2484 -531.2319 -531.2158 -530.6788 -192.1555 -35.7103 -34.4817 -34.2714 -32.5089 -32.4206 -31.2110 -31.1049 -31.0091 -30.4031 -17.9004 -17.7039 -17.6583 -17.5902 -17.2720 -16.7389 -16.7165 -16.7148 -16.0512 -15.2770 -15.2029 -13.9119 -13.7509 -13.1997 -13.1015 -12.9519 -12.9156 -12.7246 -12.6027 -12.1888 -12.1309 -11.5780 -11.3863 -11.1109 -11.0391 -10.9708 -10.4751 2.9309 3.2648 3.8145 4.1968 4.7788 5.3646 5.6683 5.8263 6.1180 7.6220 7.7892 7.9962 8.3861 9.2864 9.5841 9.7592 10.4514 12.5616 12.7596 13.1836 14.8506 20.7096 21.6209 21.7992 21.9105 22.6788 22.7762 23.5553 23.8271 24.0105 24.7724 25.5295 25.9101 25.9860 26.0844 26.7834 27.0108 27.3793 27.8773 28.1791 28.3678 29.4762 29.9392 30.4575 30.5879 31.2285 31.5029 31.6112 31.8158 32.1023 32.1556 32.4437 32.8920 33.1814 33.7054 33.8991 33.9043 34.8039 35.4308 35.9503 36.4873 36.6539 36.9140 37.6651 37.8669 38.1071 39.9300 41.2480 42.2398 44.9295 45.8779 46.0613 46.2594 46.3798 46.5493 46.8870 47.2192 47.3267 47.4236 47.6309 47.6539 47.6903 48.1308 48.1933 48.4090 48.7293 48.7780 48.9620 49.2334 49.4161 49.8232 50.1433 51.3096 52.0082 52.2916 52.7058 53.1848 56.3447 62.1885 64.6741 64.6804 64.8989 65.5754 66.4983 67.1576 68.1799 70.5567 70.8151 71.9326 72.0341 72.3112 73.2043 76.4047 76.9225 78.6105 80.2693 82.6663 87.4331 88.8936 88.9286 270.6255 687.3548 688.0018 691.3014 693.9159 697.2453 697.3677 889.8442 890.6870 898.7506 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 0.706950 -0.423505 -0.399290 -0.397987 -0.773911 0.522371 0.543865 0.488207 0.492343 0.489506 -0.858694 0.516208 -0.875316 0.521101 0.520643 0.519613 -0.854383 0.488438 -0.854067 0.492060 -0.853804 0.492798 0.496852 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 4.2930 9.4235 9.3993 9.3980 8.7739 0.4776 0.4561 0.5118 0.5077 0.5105 8.8587 0.4838 8.8753 0.4789 0.4794 0.4804 8.8544 0.5116 8.8541 0.5079 8.8538 0.5072 0.5031 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 0.7070 -0.4235 -0.3993 -0.3980 -0.7739 0.5224 0.5439 0.4882 0.4923 0.4895 -0.8587 0.5162 -0.8753 0.5211 0.5206 0.5196 -0.8544 0.4884 -0.8541 0.4921 -0.8538 0.4928 0.4969 3.6516 0.9817 1.0003 1.0073 1.8736 0.7506 0.7180 0.7514 0.7431 0.7505 1.7483 0.7230 1.7320 0.7512 0.7507 0.7528 1.7338 0.7528 1.7330 0.7431 1.7345 0.7425 0.7343 3.6516 0.9817 1.0003 1.0073 1.8736 0.7506 0.7180 0.7514 0.7431 0.7505 1.7483 0.7230 1.7320 0.7512 0.7507 0.7528 1.7338 0.7528 1.7330 0.7431 1.7345 0.7425 0.7343 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8070 0.9523 0.9632 0.8532 0.1204 0.2551 0.7247 0.6250 0.4554 0.7401 0.7433 0.7382 0.7208 0.5200 0.5179 0.5191 0.2333 0.2300 0.2333 0.7371 0.7437 0.7429 0 1 0 2 0 3 0 4 1 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 -0.007673407 -782.101416743953 -3.81872 3.36562 -0.45310 -4.25480 2.23975 -2.01505 -6.79734 5.90073 -0.89661 2.25158 5.72307 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:.6701,.3585,.8489;.3274,.2729,-.5297;.2679,1.5981,1.343;.0054,-.6534,1.5413;2.1267,.2164,.9109;-1.3396,.6768,-.8451;2.7427,-.8193,.2566;1.4118,-1.2224,-2.5461;-3.4643,2.8201,1.0589;-2.5692,-1.4115,1.0173;3.246,-1.5966,-.2896;3.0683,-2.441,.1519;-2.3084,.8426,-.8233;-2.4624,1.7045,-.2592;2.841,-1.6509,-1.2443;-2.7247,.0351,-.3143;-2.6592,2.9223,.5366;-1.9463,2.949,1.1875;2.2507,-1.697,-2.5923;2.7986,-1.1678,-3.1846;-3.2666,-1.1111,.4206;-3.3896,-1.84,-.2001;2.4806,.2926,1.8053; 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 665.1068502760 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 1.950e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 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:.6701,.3585,.8489;.3274,.2729,-.5297;.2679,1.5981,1.343;.0054,-.6534,1.5413;2.1267,.2164,.9109;-1.3396,.6768,-.8451;2.7427,-.8193,.2566;1.4118,-1.2224,-2.5461;-3.4643,2.8201,1.0589;-2.5692,-1.4115,1.0173;3.246,-1.5966,-.2896;3.0683,-2.441,.1519;-2.3084,.8426,-.8233;-2.4624,1.7045,-.2592;2.841,-1.6509,-1.2443;-2.7247,.0351,-.3143;-2.6592,2.9223,.5366;-1.9463,2.949,1.1875;2.2507,-1.697,-2.5923;2.7986,-1.1678,-3.1846;-3.2666,-1.1111,.4206;-3.3896,-1.84,-.2001;2.4806,.2926,1.8053; 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 1642 GEPOL Volume 1063.0242 GEPOL Surface-area 803.5225 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16307843 665.10685028 -1447.26992871 -2395.32677795 948.05684924 -0.14858455 -1559.38993530 777.22685687 2.00635107 46.000034667138 46.000034667138 92.000069334276 -49.261030062506 -4.186646723209 -53.447676785715 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 -682.0084 -681.5825 -681.5659 -532.0817 -532.0373 -531.2450 -531.2291 -531.2183 -530.6813 -192.1679 -35.7144 -34.4921 -34.2725 -32.5110 -32.4212 -31.2093 -31.1067 -31.0083 -30.4022 -17.9073 -17.7037 -17.6555 -17.5912 -17.2698 -16.7373 -16.7179 -16.7159 -16.0538 -15.2776 -15.2080 -13.9129 -13.7524 -13.2050 -13.1055 -12.9525 -12.9199 -12.7258 -12.6058 -12.1940 -12.1367 -11.5846 -11.3918 -11.1090 -11.0405 -10.9703 -10.4789 2.9305 3.2660 3.8178 4.1940 4.7808 5.3684 5.6698 5.8299 6.1272 7.6211 7.7962 7.9946 8.3903 9.2795 9.5742 9.7509 10.4522 12.5451 12.7495 13.1646 14.8259 20.7025 21.6157 21.7984 21.9013 22.6830 22.7744 23.5454 23.8196 24.0223 24.7683 25.5291 25.9140 25.9839 26.0825 26.7853 27.0128 27.3818 27.8888 28.1728 28.3795 29.4801 29.9323 30.4546 30.5810 31.2383 31.4992 31.6059 31.8207 32.0942 32.1732 32.4490 32.8999 33.1945 33.7096 33.8921 33.9072 34.7993 35.4323 35.9637 36.5023 36.6484 36.9334 37.7083 37.9089 38.1242 39.9464 41.2090 42.2301 44.9096 45.8628 46.0471 46.2583 46.3826 46.5283 46.8792 47.2182 47.3270 47.4230 47.6289 47.6521 47.6859 48.1284 48.1846 48.4328 48.7240 48.7646 48.9428 49.2380 49.4095 49.8209 50.1440 51.3006 52.0056 52.2985 52.7061 53.1875 56.3211 62.1648 64.6751 64.6821 64.8993 65.5378 66.5259 67.1202 68.1551 70.5410 70.8846 71.9337 72.0359 72.3232 73.1862 76.4224 76.9547 78.6004 80.2542 82.6465 87.4055 88.8669 88.9240 270.5942 687.3671 688.0069 691.3135 693.9128 697.2524 697.3737 889.8234 890.6721 898.7276 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 0.708371 -0.423519 -0.399445 -0.398329 -0.774002 0.522368 0.543896 0.488227 0.492265 0.489343 -0.858814 0.516235 -0.875459 0.521023 0.520681 0.519509 -0.854446 0.488217 -0.854054 0.492101 -0.853745 0.492736 0.496841 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 4.2916 9.4235 9.3994 9.3983 8.7740 0.4776 0.4561 0.5118 0.5077 0.5107 8.8588 0.4838 8.8755 0.4790 0.4793 0.4805 8.8544 0.5118 8.8541 0.5079 8.8537 0.5073 0.5032 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 0.7084 -0.4235 -0.3994 -0.3983 -0.7740 0.5224 0.5439 0.4882 0.4923 0.4893 -0.8588 0.5162 -0.8755 0.5210 0.5207 0.5195 -0.8544 0.4882 -0.8541 0.4921 -0.8537 0.4927 0.4968 3.6497 0.9819 1.0003 1.0070 1.8737 0.7506 0.7180 0.7514 0.7432 0.7508 1.7481 0.7230 1.7319 0.7513 0.7507 0.7529 1.7337 0.7533 1.7331 0.7431 1.7347 0.7426 0.7343 3.6497 0.9819 1.0003 1.0070 1.8737 0.7506 0.7180 0.7514 0.7432 0.7508 1.7481 0.7230 1.7319 0.7513 0.7507 0.7529 1.7337 0.7533 1.7331 0.7431 1.7347 0.7426 0.7343 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8061 0.9517 0.9625 0.8530 0.1213 0.2552 0.7247 0.6243 0.4553 0.7401 0.7434 0.7382 0.7208 0.5198 0.5180 0.5193 0.2332 0.2302 0.2333 0.7369 0.7437 0.7430 0 1 0 2 0 3 0 4 1 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 -0.007687279 -782.101446840146 -3.77956 3.34535 -0.43422 -4.24894 2.22382 -2.02512 -6.83144 5.92322 -0.90822 2.26153 5.74836 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:.6648,.3592,.8559;.324,.2828,-.5236;.2625,1.5972,1.3581;-.0008,-.6586,1.5426;2.1209,.2171,.9177;-1.3334,.6664,-.8489;2.7383,-.8142,.2577;1.4026,-1.2146,-2.5478;-3.446,2.8153,1.05;-2.567,-1.406,1.025;3.2399,-1.5895,-.2928;3.0661,-2.4345,.1486;-2.3025,.8333,-.8303;-2.4539,1.696,-.2674;2.8313,-1.6437,-1.2462;-2.7209,.028,-.3192;-2.643,2.9173,.525;-1.9275,2.9403,1.1728;2.2421,-1.688,-2.5944;2.7901,-1.1564,-3.1847;-3.2654,-1.1097,.4277;-3.3879,-1.8418,-.1894;2.4726,.2822,1.8141; 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 665.5901110035 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 1.952e-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 0.014 sec Total time needed 0.021 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:.6648,.3592,.8559;.324,.2828,-.5236;.2625,1.5972,1.3581;-.0008,-.6586,1.5426;2.1209,.2171,.9177;-1.3334,.6664,-.8489;2.7383,-.8142,.2577;1.4026,-1.2146,-2.5478;-3.446,2.8153,1.05;-2.567,-1.406,1.025;3.2399,-1.5895,-.2928;3.0661,-2.4345,.1486;-2.3025,.8333,-.8303;-2.4539,1.696,-.2674;2.8313,-1.6437,-1.2462;-2.7209,.028,-.3192;-2.643,2.9173,.525;-1.9275,2.9403,1.1728;2.2421,-1.688,-2.5944;2.7901,-1.1564,-3.1847;-3.2654,-1.1097,.4277;-3.3879,-1.8418,-.1894;2.4726,.2822,1.8141; 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 1641 GEPOL Volume 1062.3020 GEPOL Surface-area 802.1947 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16324603 665.59011100 -1447.75335703 -2396.25096342 948.49760639 -0.14870352 -1559.38633739 777.22309136 2.00635616 46.000038302546 46.000038302546 92.000076605092 -49.260547770711 -4.186661530960 -53.447209301672 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 -682.0311 -681.5877 -681.5702 -532.0721 -532.0369 -531.2454 -531.2282 -531.2191 -530.6910 -192.1866 -35.7176 -34.5038 -34.2690 -32.5075 -32.4217 -31.2118 -31.1075 -31.0096 -30.4108 -17.9210 -17.7027 -17.6494 -17.5932 -17.2611 -16.7379 -16.7215 -16.7183 -16.0546 -15.2790 -15.2126 -13.9174 -13.7519 -13.2066 -13.1124 -12.9556 -12.9255 -12.7269 -12.6078 -12.2023 -12.1430 -11.5939 -11.3997 -11.1071 -11.0419 -10.9702 -10.4844 2.9314 3.2681 3.8231 4.1909 4.7843 5.3774 5.6701 5.8348 6.1422 7.6217 7.8061 7.9890 8.3951 9.2744 9.5700 9.7466 10.4395 12.5472 12.7314 13.1362 14.7784 20.6891 21.6200 21.7976 21.8862 22.6881 22.7720 23.5258 23.8174 24.0307 24.7631 25.5254 25.9175 25.9811 26.0812 26.7787 27.0264 27.3892 27.8960 28.1672 28.3916 29.4826 29.9329 30.4500 30.5763 31.2486 31.4947 31.5963 31.8197 32.0950 32.1984 32.4481 32.9161 33.2038 33.7095 33.8800 33.9307 34.7934 35.4298 35.9698 36.5084 36.6404 36.9396 37.7292 37.9731 38.1907 39.9659 41.1850 42.2217 44.8988 45.8278 46.0292 46.2438 46.3769 46.5114 46.8818 47.2161 47.3255 47.4224 47.6242 47.6507 47.6832 48.1237 48.1838 48.4404 48.7131 48.7536 48.8836 49.2328 49.3964 49.8157 50.1434 51.3005 51.9981 52.2978 52.6978 53.1675 56.2924 62.1547 64.6746 64.6820 64.9036 65.4955 66.5391 67.0695 68.1636 70.5124 70.9938 71.9400 72.0332 72.3543 73.1728 76.4245 77.0385 78.6005 80.2499 82.6364 87.3695 88.8335 88.8695 270.5569 687.3919 688.0061 691.3303 693.9173 697.2703 697.3735 889.8052 890.6195 898.6863 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 0.710282 -0.423002 -0.400231 -0.399525 -0.773398 0.522253 0.543924 0.488317 0.492205 0.489161 -0.858809 0.516170 -0.875654 0.520727 0.520768 0.519341 -0.854617 0.487979 -0.853993 0.492121 -0.853751 0.492710 0.497021 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 4.2897 9.4230 9.4002 9.3995 8.7734 0.4777 0.4561 0.5117 0.5078 0.5108 8.8588 0.4838 8.8757 0.4793 0.4792 0.4807 8.8546 0.5120 8.8540 0.5079 8.8538 0.5073 0.5030 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 0.7103 -0.4230 -0.4002 -0.3995 -0.7734 0.5223 0.5439 0.4883 0.4922 0.4892 -0.8588 0.5162 -0.8757 0.5207 0.5208 0.5193 -0.8546 0.4880 -0.8540 0.4921 -0.8538 0.4927 0.4970 3.6468 0.9829 0.9995 1.0056 1.8746 0.7508 0.7180 0.7513 0.7433 0.7511 1.7481 0.7230 1.7318 0.7516 0.7505 0.7531 1.7334 0.7539 1.7332 0.7430 1.7347 0.7426 0.7341 3.6468 0.9829 0.9995 1.0056 1.8746 0.7508 0.7180 0.7513 0.7433 0.7511 1.7481 0.7230 1.7318 0.7516 0.7505 0.7531 1.7334 0.7539 1.7332 0.7430 1.7347 0.7426 0.7341 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8056 0.9499 0.9605 0.8542 0.1227 0.2551 0.7246 0.6233 0.4554 0.7402 0.7435 0.7381 0.7208 0.5195 0.5185 0.5195 0.2332 0.2303 0.2334 0.7364 0.7436 0.7430 0 1 0 2 0 3 0 4 1 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 -0.007702164 -782.101490936479 -3.73126 3.32532 -0.40594 -4.26743 2.22236 -2.04507 -6.89181 5.96802 -0.92380 2.28046 5.79647 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:.6586,.3581,.8661;.3202,.2807,-.5142;.2528,1.5968,1.3657;-.0068,-.6607,1.5518;2.1134,.2174,.9307;-1.3238,.6527,-.8511;2.7296,-.8088,.2599;1.3885,-1.2029,-2.5474;-3.419,2.8052,1.0442;-2.5671,-1.4001,1.0362;3.2315,-1.5804,-.2947;3.0536,-2.4283,.1401;-2.2936,.8205,-.8408;-2.4441,1.6892,-.2872;2.8278,-1.6264,-1.251;-2.7153,.0236,-.3196;-2.6219,2.9105,.5103;-1.8986,2.9297,1.15;2.2299,-1.6731,-2.5951;2.7743,-1.1404,-3.1877;-3.2632,-1.1096,.4334;-3.382,-1.8471,-.1782;2.4621,.2714,1.8291; 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 666.4403747885 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 1.947e-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 0.012 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:.6586,.3581,.8661;.3202,.2807,-.5142;.2528,1.5968,1.3657;-.0068,-.6607,1.5518;2.1134,.2174,.9307;-1.3238,.6527,-.8511;2.7296,-.8088,.2599;1.3885,-1.2029,-2.5474;-3.419,2.8052,1.0442;-2.5671,-1.4001,1.0362;3.2315,-1.5804,-.2947;3.0536,-2.4283,.1401;-2.2936,.8205,-.8408;-2.4441,1.6892,-.2872;2.8278,-1.6264,-1.251;-2.7153,.0236,-.3196;-2.6219,2.9105,.5103;-1.8986,2.9297,1.15;2.2299,-1.6731,-2.5951;2.7743,-1.1404,-3.1877;-3.2632,-1.1096,.4334;-3.382,-1.8471,-.1782;2.4621,.2714,1.8291; 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 1644 GEPOL Volume 1061.5232 GEPOL Surface-area 800.1727 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16352049 666.44037479 -1448.60389528 -2397.90189361 949.29799833 -0.14854959 -1559.38438128 777.22086079 2.00635940 46.000045434166 46.000045434166 92.000090868333 -49.260148188841 -4.186749463751 -53.446897652593 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 -682.0471 -681.5982 -681.5788 -532.0693 -532.0403 -531.2439 -531.2271 -531.2213 -530.6957 -192.1979 -35.7303 -34.5176 -34.2769 -32.5027 -32.4221 -31.2062 -31.1088 -31.0041 -30.4211 -17.9352 -17.7043 -17.6370 -17.5941 -17.2559 -16.7351 -16.7185 -16.7160 -16.0625 -15.2890 -15.2228 -13.9268 -13.7581 -13.2129 -13.1225 -12.9588 -12.9315 -12.7260 -12.6109 -12.2106 -12.1526 -11.6051 -11.4083 -11.1013 -11.0432 -10.9640 -10.4913 2.9302 3.2693 3.8272 4.1877 4.7836 5.3859 5.6700 5.8375 6.1609 7.6199 7.8228 7.9877 8.3965 9.2657 9.5748 9.7343 10.4467 12.5615 12.7252 13.1125 14.7599 20.6653 21.6059 21.8010 21.8690 22.6862 22.7602 23.5020 23.8075 24.0492 24.7609 25.5220 25.9220 25.9780 26.0782 26.7759 27.0142 27.3915 27.9117 28.1633 28.4206 29.4767 29.9265 30.4416 30.5636 31.2534 31.4859 31.5954 31.8335 32.0890 32.2220 32.4557 32.9380 33.2015 33.7089 33.8692 33.9641 34.7852 35.4366 35.9836 36.5220 36.6401 36.9742 37.7537 38.0498 38.3364 39.9797 41.1497 42.2152 44.8981 45.8143 46.0198 46.2380 46.3780 46.4953 46.8984 47.2177 47.3345 47.4379 47.6241 47.6539 47.6834 48.1215 48.1734 48.4558 48.6957 48.7471 48.8632 49.2366 49.3849 49.8001 50.1379 51.3017 51.9909 52.3068 52.7099 53.1511 56.2850 62.1857 64.6710 64.6844 64.8819 65.4679 66.5473 67.0375 68.1173 70.5222 71.0943 71.9409 72.0322 72.3625 73.1939 76.4395 77.1343 78.5773 80.2292 82.6504 87.3523 88.8240 88.8532 270.5537 687.4173 688.0159 691.3258 693.9081 697.2707 697.3718 889.8028 890.5977 898.6696 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 0.710535 -0.422844 -0.400274 -0.399497 -0.772537 0.522292 0.544225 0.488334 0.492078 0.489048 -0.858832 0.516278 -0.875993 0.520354 0.520828 0.519185 -0.855028 0.487609 -0.853961 0.492148 -0.853845 0.492628 0.497270 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 4.2895 9.4228 9.4003 9.3995 8.7725 0.4777 0.4558 0.5117 0.5079 0.5110 8.8588 0.4837 8.8760 0.4796 0.4792 0.4808 8.8550 0.5124 8.8540 0.5079 8.8538 0.5074 0.5027 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 0.7105 -0.4228 -0.4003 -0.3995 -0.7725 0.5223 0.5442 0.4883 0.4921 0.4890 -0.8588 0.5163 -0.8760 0.5204 0.5208 0.5192 -0.8550 0.4876 -0.8540 0.4921 -0.8538 0.4926 0.4973 3.6459 0.9832 0.9997 1.0056 1.8757 0.7509 0.7177 0.7513 0.7434 0.7514 1.7482 0.7229 1.7318 0.7521 0.7506 0.7533 1.7329 0.7550 1.7335 0.7430 1.7344 0.7427 0.7339 3.6459 0.9832 0.9997 1.0056 1.8757 0.7509 0.7177 0.7513 0.7434 0.7514 1.7482 0.7229 1.7318 0.7521 0.7506 0.7533 1.7329 0.7550 1.7335 0.7430 1.7344 0.7427 0.7339 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8037 0.9485 0.9602 0.8562 0.1246 0.2544 0.7243 0.6216 0.4557 0.7401 0.7436 0.7380 0.7207 0.5192 0.5194 0.5199 0.2329 0.2306 0.2330 0.7356 0.7436 0.7431 0 1 0 2 0 3 0 4 1 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 -0.007724496 -782.101502485670 -3.67118 3.30197 -0.36921 -4.26054 2.20487 -2.05567 -6.97067 6.02465 -0.94602 2.29282 5.82790 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:.6586,.3581,.8661;.3202,.2807,-.5142;.2528,1.5968,1.3657;-.0068,-.6607,1.5518;2.1134,.2174,.9307;-1.3238,.6527,-.8511;2.7296,-.8088,.2599;1.3885,-1.2029,-2.5474;-3.419,2.8052,1.0442;-2.5671,-1.4001,1.0362;3.2315,-1.5804,-.2947;3.0536,-2.4283,.1401;-2.2936,.8205,-.8408;-2.4441,1.6892,-.2872;2.8278,-1.6264,-1.251;-2.7153,.0236,-.3196;-2.6219,2.9105,.5103;-1.8986,2.9297,1.15;2.2299,-1.6731,-2.5951;2.7743,-1.1404,-3.1877;-3.2632,-1.1096,.4334;-3.382,-1.8471,-.1782;2.4621,.2714,1.8291; 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 666.4403747885 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 1.947e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6586,.3581,.8661;.3202,.2807,-.5142;.2528,1.5968,1.3657;-.0068,-.6607,1.5518;2.1134,.2174,.9307;-1.3238,.6527,-.8511;2.7296,-.8088,.2599;1.3885,-1.2029,-2.5474;-3.419,2.8052,1.0442;-2.5671,-1.4001,1.0362;3.2315,-1.5804,-.2947;3.0536,-2.4283,.1401;-2.2936,.8205,-.8408;-2.4441,1.6892,-.2872;2.8278,-1.6264,-1.251;-2.7153,.0236,-.3196;-2.6219,2.9105,.5103;-1.8986,2.9297,1.15;2.2299,-1.6731,-2.5951;2.7743,-1.1404,-3.1877;-3.2632,-1.1096,.4334;-3.382,-1.8471,-.1782;2.4621,.2714,1.8291; 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 1644 GEPOL Volume 1061.5232 GEPOL Surface-area 800.1727 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16352185 666.44037479 -1448.60389664 -2397.90200783 949.29811119 -0.14854914 -1559.38452602 777.22100417 2.00635922 46.000045433056 46.000045433056 92.000090866112 -49.260149940578 -4.186749091027 -53.446899031605 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0515 -681.6018 -681.5783 -532.0658 -532.0403 -531.2429 -531.2234 -531.2209 -530.6975 -192.1981 -35.7315 -34.5189 -34.2775 -32.5017 -32.4222 -31.2054 -31.1087 -31.0031 -30.4217 -17.9354 -17.7045 -17.6362 -17.5942 -17.2559 -16.7347 -16.7185 -16.7149 -16.0631 -15.2897 -15.2238 -13.9264 -13.7581 -13.2131 -13.1224 -12.9590 -12.9316 -12.7261 -12.6108 -12.2115 -12.1537 -11.6060 -11.4088 -11.1005 -11.0431 -10.9630 -10.4920 2.9303 3.2693 3.8273 4.1877 4.7836 5.3859 5.6701 5.8378 6.1610 7.6197 7.8226 7.9874 8.3966 9.2655 9.5746 9.7349 10.4465 12.5612 12.7247 13.1120 14.7594 20.6655 21.6058 21.8009 21.8692 22.6865 22.7602 23.5024 23.8075 24.0495 24.7609 25.5219 25.9225 25.9785 26.0782 26.7759 27.0145 27.3915 27.9119 28.1631 28.4208 29.4765 29.9263 30.4414 30.5639 31.2536 31.4859 31.5958 31.8335 32.0890 32.2220 32.4557 32.9380 33.2012 33.7084 33.8688 33.9639 34.7849 35.4368 35.9835 36.5217 36.6398 36.9738 37.7534 38.0496 38.3361 39.9794 41.1492 42.2149 44.8976 45.8143 46.0202 46.2381 46.3780 46.4952 46.8984 47.2178 47.3352 47.4383 47.6243 47.6543 47.6838 48.1214 48.1737 48.4553 48.6957 48.7473 48.8628 49.2368 49.3853 49.8005 50.1378 51.3014 51.9905 52.3066 52.7104 53.1506 56.2845 62.1852 64.6715 64.6845 64.8825 65.4673 66.5468 67.0370 68.1172 70.5219 71.0948 71.9413 72.0322 72.3631 73.1935 76.4394 77.1348 78.5781 80.2289 82.6499 87.3517 88.8234 88.8525 270.5534 687.4194 688.0161 691.3280 693.9073 697.2730 697.3719 889.8002 890.5957 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 0.710582 -0.422881 -0.400299 -0.399485 -0.772561 0.522286 0.544233 0.488338 0.492046 0.489046 -0.858829 0.516277 -0.875955 0.520339 0.520831 0.519165 -0.854982 0.487596 -0.853955 0.492144 -0.853833 0.492615 0.497283 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2894 9.4229 9.4003 9.3995 8.7726 0.4777 0.4558 0.5117 0.5080 0.5110 8.8588 0.4837 8.8760 0.4797 0.4792 0.4808 8.8550 0.5124 8.8540 0.5079 8.8538 0.5074 0.5027 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7106 -0.4229 -0.4003 -0.3995 -0.7726 0.5223 0.5442 0.4883 0.4920 0.4890 -0.8588 0.5163 -0.8760 0.5203 0.5208 0.5192 -0.8550 0.4876 -0.8540 0.4921 -0.8538 0.4926 0.4973 3.6459 0.9831 0.9997 1.0056 1.8757 0.7509 0.7177 0.7513 0.7434 0.7514 1.7482 0.7229 1.7319 0.7521 0.7506 0.7533 1.7330 0.7550 1.7335 0.7430 1.7344 0.7427 0.7339 3.6459 0.9831 0.9997 1.0056 1.8757 0.7509 0.7177 0.7513 0.7434 0.7514 1.7482 0.7229 1.7319 0.7521 0.7506 0.7533 1.7330 0.7550 1.7335 0.7430 1.7344 0.7427 0.7339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8036 0.9484 0.9602 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