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:-.273,-.2015,-.6876;-1.1431,.3711,.2332;.6256,.8056,-1.167;.482,-1.2015,-.0736;-1.0546,-.7041,-1.8122;-2.2603,-1.3529,-1.6011;1.9411,1.3415,-.3779;3.3406,-.4207,2.2589;2.9825,4.0588,1.7074;-3.7761,-2.0409,1.4904;2.7676,1.5696,.1197;2.5518,2.3132,.8041;-3.1989,-1.8332,-1.4245;-3.8492,-1.4597,-2.0399;3.0518,.7117,.6302;-3.51,-1.6158,-.4555;2.3017,3.3828,1.809;1.478,3.8335,1.5893;3.4148,-.5531,1.3056;2.7035,-1.1702,1.0913;-3.9187,-1.2801,.9147;-3.2981,-.6133,1.2339;-.5286,-1.192,-2.4568; 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 648.0617924366 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 2.021e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-.273,-.2015,-.6876;-1.1431,.3711,.2332;.6256,.8056,-1.167;.482,-1.2015,-.0736;-1.0546,-.7041,-1.8122;-2.2603,-1.3529,-1.6011;1.9411,1.3415,-.3779;3.3406,-.4207,2.2589;2.9825,4.0588,1.7074;-3.7761,-2.0409,1.4904;2.7676,1.5696,.1197;2.5518,2.3132,.8041;-3.1989,-1.8332,-1.4245;-3.8492,-1.4597,-2.0399;3.0518,.7117,.6302;-3.51,-1.6158,-.4555;2.3017,3.3828,1.809;1.478,3.8335,1.5893;3.4148,-.5531,1.3056;2.7035,-1.1702,1.0913;-3.9187,-1.2801,.9147;-3.2981,-.6133,1.2339;-.5286,-1.192,-2.4568; 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 1639 GEPOL Volume 1050.4934 GEPOL Surface-area 792.5068 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16309792 648.06179244 -1430.22489036 -2362.15411995 931.92922959 -0.14362078 -1559.39940124 777.23630332 2.00633886 46.000016284831 46.000016284831 92.000032569661 -49.263214453188 -4.187097438524 -53.450311891712 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 -682.0329 -681.6507 -681.6290 -532.0704 -532.0021 -531.2310 -531.1998 -531.1783 -530.6673 -192.2186 -35.7577 -34.5442 -34.3522 -32.4421 -32.4208 -31.1589 -31.1156 -30.9669 -30.4126 -18.0901 -17.6647 -17.6408 -17.5748 -17.2771 -16.7229 -16.6716 -16.6657 -16.1288 -15.3724 -15.1970 -14.0025 -13.7315 -13.2226 -13.0622 -12.9960 -12.8864 -12.6460 -12.5498 -12.2901 -12.0629 -11.6564 -11.3943 -11.1139 -11.0562 -10.9061 -10.5500 3.0733 3.2625 3.8387 4.2310 4.7714 5.5440 5.7871 5.8180 6.0247 7.6354 7.6651 7.8821 8.2569 9.2639 9.7155 9.8125 10.1976 12.1367 12.6747 13.4406 14.7465 20.6325 21.5638 21.8408 22.4195 22.9320 22.9538 23.4952 23.8125 24.2525 24.3758 25.5106 25.8793 26.0209 26.1523 26.3405 26.5675 27.4203 27.6158 28.2415 28.4369 29.4403 29.9386 30.4737 30.7700 31.1029 31.4212 31.7022 31.7561 31.9527 32.2793 32.4364 32.5061 33.0750 33.5948 33.8488 34.5464 34.9219 35.2377 35.4570 35.9770 36.6302 37.3196 37.3369 37.9198 38.7969 39.7944 40.9628 42.7316 44.7839 45.6650 46.0900 46.2986 46.3587 46.5437 46.7549 47.1538 47.3631 47.4391 47.6230 47.6505 47.7339 47.8829 48.3239 48.5872 48.6692 48.7215 48.9361 49.1749 49.3759 49.9320 50.2836 51.5185 51.6036 52.1674 52.8149 53.2230 55.9297 62.0444 64.6550 64.7378 64.9870 65.4683 66.5720 66.8956 68.4664 70.1876 71.9453 72.0175 72.0703 73.0311 73.4163 76.5079 77.8827 78.5012 80.1754 82.6643 86.8815 88.7357 88.8543 270.4179 687.5933 687.9848 691.1179 693.9603 697.1230 697.5088 889.9186 890.4865 898.1921 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 0.716569 -0.396055 -0.423481 -0.400088 -0.769902 0.545829 0.523698 0.490883 0.490865 0.492274 -0.883825 0.518549 -0.859401 0.517395 0.519338 0.521940 -0.854099 0.490559 -0.855421 0.485672 -0.854863 0.488039 0.495523 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 4.2834 9.3961 9.4235 9.4001 8.7699 0.4542 0.4763 0.5091 0.5091 0.5077 8.8838 0.4815 8.8594 0.4826 0.4807 0.4781 8.8541 0.5094 8.8554 0.5143 8.8549 0.5120 0.5045 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 0.7166 -0.3961 -0.4235 -0.4001 -0.7699 0.5458 0.5237 0.4909 0.4909 0.4923 -0.8838 0.5185 -0.8594 0.5174 0.5193 0.5219 -0.8541 0.4906 -0.8554 0.4857 -0.8549 0.4880 0.4955 3.6320 1.0023 0.9830 1.0048 1.8782 0.7152 0.7503 0.7445 0.7441 0.7430 1.7178 0.7563 1.7469 0.7221 0.7535 0.7493 1.7326 0.7446 1.7315 0.7578 1.7333 0.7542 0.7365 3.6320 1.0023 0.9830 1.0048 1.8782 0.7152 0.7503 0.7445 0.7441 0.7430 1.7178 0.7563 1.7469 0.7221 0.7535 0.7493 1.7326 0.7446 1.7315 0.7578 1.7333 0.7542 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 0.8040 0.9484 0.8650 0.1393 0.2467 0.7265 0.4624 0.6047 0.7449 0.7446 0.7436 0.5274 0.5239 0.2278 0.7198 0.5164 0.2304 0.2316 0.7450 0.7355 0.7361 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007323710 -782.101029832523 0.91131 -1.46060 -0.54929 1.98016 -1.30488 0.67528 5.50053 -4.11946 1.38107 1.63251 4.14950 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:-.275,-.2044,-.6875;-1.1416,.3731,.2326;.6306,.7956,-1.1675;.4713,-1.2111,-.074;-1.0591,-.7027,-1.8124;-2.2652,-1.3518,-1.6004;1.9438,1.3409,-.3718;3.3358,-.4161,2.2623;2.9814,4.0629,1.7061;-3.7632,-2.046,1.4862;2.7712,1.5713,.121;2.5563,2.3154,.8056;-3.2039,-1.8322,-1.4252;-3.8526,-1.4573,-2.0401;3.0597,.7141,.63;-3.5165,-1.6111,-.4581;2.3036,3.3837,1.808;1.4768,3.8304,1.5892;3.4167,-.5497,1.3099;2.7076,-1.1669,1.0902;-3.9164,-1.283,.9155;-3.296,-.6135,1.2299;-.5347,-1.1924,-2.4575; 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 647.9091806722 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 2.018e-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:-.275,-.2044,-.6875;-1.1416,.3731,.2326;.6306,.7956,-1.1675;.4713,-1.2111,-.074;-1.0591,-.7027,-1.8124;-2.2652,-1.3518,-1.6004;1.9438,1.3409,-.3718;3.3358,-.4161,2.2623;2.9814,4.0629,1.7061;-3.7632,-2.046,1.4862;2.7712,1.5713,.121;2.5563,2.3154,.8056;-3.2039,-1.8322,-1.4252;-3.8526,-1.4573,-2.0401;3.0597,.7141,.63;-3.5165,-1.6111,-.4581;2.3036,3.3837,1.808;1.4768,3.8304,1.5892;3.4167,-.5497,1.3099;2.7076,-1.1669,1.0902;-3.9164,-1.283,.9155;-3.296,-.6135,1.2299;-.5347,-1.1924,-2.4575; 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 1636 GEPOL Volume 1050.9065 GEPOL Surface-area 793.4038 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16301726 647.90918067 -1430.07219794 -2361.83961339 931.76741545 -0.14385896 -1559.40223645 777.23921919 2.00633498 46.000017678974 46.000017678974 92.000035357949 -49.263758907273 -4.187127564706 -53.450886471978 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 -682.0315 -681.6487 -681.6252 -532.0619 -532.0039 -531.2273 -531.1968 -531.1737 -530.6628 -192.2111 -35.7556 -34.5438 -34.3503 -32.4506 -32.4282 -31.1575 -31.1110 -30.9652 -30.4050 -18.0872 -17.6689 -17.6407 -17.5745 -17.2759 -16.7231 -16.6759 -16.6640 -16.1238 -15.3717 -15.1969 -13.9989 -13.7329 -13.2207 -13.0601 -12.9952 -12.8857 -12.6490 -12.5534 -12.2899 -12.0633 -11.6537 -11.3885 -11.1123 -11.0524 -10.9045 -10.5433 3.0707 3.2610 3.8365 4.2333 4.7754 5.5390 5.7836 5.8200 6.0210 7.6442 7.6741 7.8897 8.2494 9.2725 9.7233 9.8302 10.2033 12.1513 12.6817 13.4408 14.7613 20.6268 21.5629 21.8359 22.4134 22.9441 22.9593 23.4981 23.8261 24.2534 24.3864 25.5088 25.8750 26.0171 26.1459 26.3272 26.5626 27.4235 27.6161 28.2500 28.4409 29.4357 29.9423 30.4756 30.7807 31.1144 31.4243 31.7001 31.7666 31.9517 32.2712 32.4308 32.5082 33.0604 33.5978 33.8491 34.5348 34.9197 35.2363 35.4946 35.9723 36.6207 37.2987 37.3389 37.9491 38.7785 39.7901 40.9672 42.7341 44.8058 45.6646 46.0848 46.2921 46.3518 46.5393 46.7536 47.1525 47.3665 47.4431 47.6244 47.6521 47.7335 47.8856 48.3352 48.6025 48.6712 48.7127 48.9259 49.1608 49.3827 49.9308 50.2926 51.5119 51.6119 52.1650 52.8168 53.2562 55.9401 62.0352 64.6492 64.7187 64.9771 65.5092 66.5872 66.9197 68.5191 70.1854 71.9336 72.0131 72.0650 73.0089 73.4036 76.5222 77.8727 78.5270 80.1830 82.6732 86.9197 88.7436 88.8536 270.4255 687.5995 687.9963 691.1205 693.9682 697.1237 697.5170 889.9196 890.5028 898.2176 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 0.715876 -0.395636 -0.423345 -0.400132 -0.770074 0.545626 0.523558 0.490925 0.490984 0.492353 -0.883781 0.518669 -0.859131 0.517225 0.519380 0.521773 -0.853961 0.490688 -0.855394 0.485790 -0.854816 0.488047 0.495375 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 4.2841 9.3956 9.4233 9.4001 8.7701 0.4544 0.4764 0.5091 0.5090 0.5076 8.8838 0.4813 8.8591 0.4828 0.4806 0.4782 8.8540 0.5093 8.8554 0.5142 8.8548 0.5120 0.5046 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 0.7159 -0.3956 -0.4233 -0.4001 -0.7701 0.5456 0.5236 0.4909 0.4910 0.4924 -0.8838 0.5187 -0.8591 0.5172 0.5194 0.5218 -0.8540 0.4907 -0.8554 0.4858 -0.8548 0.4880 0.4954 3.6331 1.0030 0.9833 1.0046 1.8780 0.7156 0.7505 0.7445 0.7440 0.7430 1.7178 0.7561 1.7472 0.7223 0.7535 0.7494 1.7329 0.7445 1.7315 0.7576 1.7333 0.7542 0.7366 3.6331 1.0030 0.9833 1.0046 1.8780 0.7156 0.7505 0.7445 0.7440 0.7430 1.7178 0.7561 1.7472 0.7223 0.7535 0.7494 1.7329 0.7445 1.7315 0.7576 1.7333 0.7542 0.7366 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9525 0.8049 0.9489 0.8644 0.1386 0.2470 0.7266 0.4624 0.6055 0.7448 0.7445 0.7435 0.5267 0.5240 0.2283 0.7201 0.5165 0.2303 0.2318 0.7448 0.7357 0.7360 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007321925 -782.101000574063 0.92700 -1.46604 -0.53904 2.02632 -1.32786 0.69846 5.49743 -4.11866 1.37877 1.63689 4.16064 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:-.2782,-.2144,-.6866;-1.1366,.3725,.2332;.6409,.7722,-1.1667;.4513,-1.2344,-.0741;-1.0702,-.7005,-1.8131;-2.2801,-1.347,-1.6075;1.9595,1.3442,-.3679;3.3349,-.4092,2.2695;2.9789,4.0715,1.7052;-3.7428,-2.0534,1.4781;2.7831,1.5749,.1267;2.5663,2.3263,.8049;-3.2174,-1.8296,-1.4324;-3.8707,-1.4404,-2.0322;3.0625,.7199,.6429;-3.5183,-1.619,-.4598;2.3057,3.3869,1.8037;1.4743,3.8271,1.5856;3.4215,-.5438,1.3179;2.7139,-1.1601,1.0925;-3.9094,-1.2879,.9136;-3.2881,-.6151,1.2199;-.55,-1.191,-2.4615; 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 647.4649315450 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 2.024e-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:-.2782,-.2144,-.6866;-1.1366,.3725,.2332;.6409,.7722,-1.1667;.4513,-1.2344,-.0741;-1.0702,-.7005,-1.8131;-2.2801,-1.347,-1.6075;1.9595,1.3442,-.3679;3.3349,-.4092,2.2695;2.9789,4.0715,1.7052;-3.7428,-2.0534,1.4781;2.7831,1.5749,.1267;2.5663,2.3263,.8049;-3.2174,-1.8296,-1.4324;-3.8707,-1.4404,-2.0322;3.0625,.7199,.6429;-3.5183,-1.619,-.4598;2.3057,3.3869,1.8037;1.4743,3.8271,1.5856;3.4215,-.5438,1.3179;2.7139,-1.1601,1.0925;-3.9094,-1.2879,.9136;-3.2881,-.6151,1.2199;-.55,-1.191,-2.4615; 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 1051.6046 GEPOL Surface-area 794.6958 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16286111 647.46493155 -1429.62779265 -2360.95416078 931.32636812 -0.14444743 -1559.40836173 777.24550062 2.00632665 46.000020101389 46.000020101389 92.000040202778 -49.264361192430 -4.187117863953 -53.451479056383 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 -682.0115 -681.6445 -681.6121 -532.0566 -532.0012 -531.2344 -531.1975 -531.1910 -530.6546 -192.1962 -35.7422 -34.5317 -34.3408 -32.4612 -32.4419 -31.1670 -31.1103 -30.9715 -30.3866 -18.0728 -17.6761 -17.6376 -17.5663 -17.2690 -16.7304 -16.6881 -16.6774 -16.1086 -15.3655 -15.1900 -13.9908 -13.7398 -13.2146 -13.0564 -12.9901 -12.8791 -12.6515 -12.5580 -12.2798 -12.0587 -11.6424 -11.3779 -11.1233 -11.0523 -10.9117 -10.5270 3.0648 3.2567 3.8291 4.2375 4.7791 5.5228 5.7760 5.8187 6.0103 7.6598 7.6893 7.9029 8.2548 9.2966 9.7149 9.8462 10.1922 12.1674 12.6967 13.4354 14.7809 20.6164 21.5407 21.8526 22.4019 22.9374 22.9764 23.5159 23.8537 24.2573 24.3943 25.5143 25.8719 26.0035 26.1275 26.3177 26.5658 27.4492 27.6442 28.2675 28.4197 29.4403 29.9496 30.4756 30.7725 31.1328 31.4217 31.6961 31.7697 31.9392 32.2679 32.4389 32.5113 33.0488 33.6063 33.8466 34.5252 34.9230 35.1954 35.5285 35.9573 36.5932 37.2468 37.3545 38.0156 38.7209 39.7647 40.9953 42.7028 44.8217 45.6749 46.0878 46.2825 46.3359 46.5419 46.7467 47.1536 47.3602 47.4341 47.6153 47.6402 47.7175 47.8841 48.3520 48.6307 48.6788 48.7136 48.9238 49.1553 49.3897 49.9238 50.2829 51.4781 51.6311 52.1488 52.8337 53.2884 55.9656 62.0019 64.6482 64.7011 64.9827 65.5730 66.6024 66.9549 68.5259 70.1425 71.9044 71.9955 72.0505 72.9333 73.3642 76.5758 77.7773 78.5735 80.1961 82.6740 86.9572 88.7534 88.8640 270.4381 687.5818 688.0125 691.1556 693.9921 697.1370 697.5196 889.9144 890.5350 898.2488 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 0.715016 -0.394744 -0.423015 -0.400683 -0.771077 0.544838 0.522442 0.491048 0.491519 0.492502 -0.883040 0.519133 -0.858465 0.517035 0.519312 0.521557 -0.853806 0.491226 -0.855161 0.486154 -0.854842 0.488160 0.494892 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 4.2850 9.3947 9.4230 9.4007 8.7711 0.4552 0.4776 0.5090 0.5085 0.5075 8.8830 0.4809 8.8585 0.4830 0.4807 0.4784 8.8538 0.5088 8.8552 0.5138 8.8548 0.5118 0.5051 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7150 -0.3947 -0.4230 -0.4007 -0.7711 0.5448 0.5224 0.4910 0.4915 0.4925 -0.8830 0.5191 -0.8585 0.5170 0.5193 0.5216 -0.8538 0.4912 -0.8552 0.4862 -0.8548 0.4882 0.4949 3.6347 1.0041 0.9837 1.0036 1.8765 0.7165 0.7517 0.7443 0.7436 0.7428 1.7181 0.7554 1.7481 0.7224 0.7534 0.7496 1.7336 0.7441 1.7318 0.7569 1.7335 0.7543 0.7370 3.6347 1.0041 0.9837 1.0036 1.8765 0.7165 0.7517 0.7443 0.7436 0.7428 1.7181 0.7554 1.7481 0.7224 0.7534 0.7496 1.7336 0.7441 1.7318 0.7569 1.7335 0.7543 0.7370 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9532 0.8082 0.9491 0.8623 0.1360 0.2473 0.7271 0.4633 0.6094 0.7447 0.7439 0.7434 0.5243 0.5236 0.2300 0.7204 0.5164 0.2308 0.2324 0.7443 0.7359 0.7356 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007315129 -782.101003936822 0.94487 -1.47026 -0.52539 2.15787 -1.39120 0.76666 5.49255 -4.09701 1.39554 1.67670 4.26184 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:-.2784,-.226,-.6868;-1.1272,.3708,.2346;.6524,.7482,-1.1681;.4383,-1.2564,-.075;-1.0808,-.7,-1.8134;-2.2936,-1.3443,-1.6105;1.9745,1.3471,-.3636;3.3278,-.4017,2.2773;2.9749,4.082,1.7003;-3.7177,-2.0632,1.4723;2.7943,1.5816,.1329;2.5702,2.3289,.8159;-3.2329,-1.8242,-1.4393;-3.8861,-1.4228,-2.0319;3.0786,.725,.6442;-3.5284,-1.6177,-.4637;2.3062,3.3933,1.8003;1.4716,3.8265,1.581;3.4217,-.539,1.3267;2.7142,-1.1537,1.0958;-3.9017,-1.2952,.9161;-3.2801,-.6188,1.214;-.5664,-1.1897,-2.4669; 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 646.8981264893 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 2.027e-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 0.015 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:-.2784,-.226,-.6868;-1.1272,.3708,.2346;.6524,.7482,-1.1681;.4383,-1.2564,-.075;-1.0808,-.7,-1.8134;-2.2936,-1.3443,-1.6105;1.9745,1.3471,-.3636;3.3278,-.4017,2.2773;2.9749,4.082,1.7003;-3.7177,-2.0632,1.4723;2.7943,1.5816,.1329;2.5702,2.3289,.8159;-3.2329,-1.8242,-1.4393;-3.8861,-1.4228,-2.0319;3.0786,.725,.6442;-3.5284,-1.6177,-.4637;2.3062,3.3933,1.8003;1.4716,3.8265,1.581;3.4217,-.539,1.3267;2.7142,-1.1537,1.0958;-3.9017,-1.2952,.9161;-3.2801,-.6188,1.214;-.5664,-1.1897,-2.4669; 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 1052.5680 GEPOL Surface-area 796.4101 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16267889 646.89812649 -1429.06080538 -2359.82819049 930.76738511 -0.14483542 -1559.40194480 777.23926591 2.00633449 46.000020520458 46.000020520458 92.000041040915 -49.263531578382 -4.186928623495 -53.450460201877 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 -681.9900 -681.6408 -681.6014 -532.0634 -532.0072 -531.2363 -531.2005 -531.1970 -530.6486 -192.1899 -35.7274 -34.5157 -34.3295 -32.4626 -32.4464 -31.1727 -31.1091 -30.9749 -30.3728 -18.0555 -17.6793 -17.6300 -17.5542 -17.2619 -16.7319 -16.6930 -16.6892 -16.0956 -15.3562 -15.1801 -13.9830 -13.7469 -13.2107 -13.0530 -12.9824 -12.8719 -12.6565 -12.5632 -12.2672 -12.0517 -11.6307 -11.3706 -11.1293 -11.0511 -10.9103 -10.5179 3.0554 3.2496 3.8246 4.2373 4.7770 5.5052 5.7678 5.8153 6.0055 7.6713 7.6984 7.9078 8.2476 9.2840 9.6984 9.8504 10.1883 12.1723 12.7025 13.4235 14.7858 20.6118 21.5319 21.8447 22.3839 22.9470 23.0034 23.5147 23.8568 24.2558 24.3938 25.5124 25.8632 25.9976 26.1172 26.3101 26.5809 27.4538 27.6466 28.2832 28.4072 29.4483 29.9562 30.4791 30.7777 31.1453 31.4232 31.6884 31.7745 31.9412 32.2488 32.4428 32.5222 33.0257 33.6086 33.8528 34.5118 34.9276 35.1577 35.5542 35.9429 36.5774 37.2093 37.3693 38.0615 38.6786 39.7596 41.0165 42.6779 44.8035 45.7022 46.0974 46.2768 46.3301 46.5576 46.7280 47.1487 47.3632 47.4397 47.6172 47.6377 47.7040 47.8895 48.3507 48.6361 48.6501 48.7081 48.9153 49.1320 49.3893 49.9188 50.2762 51.4474 51.6205 52.1246 52.8245 53.3029 55.9691 61.9648 64.6338 64.6794 64.9658 65.6001 66.5941 66.9724 68.5024 70.0915 71.8933 71.9697 72.0333 72.8153 73.3259 76.5370 77.6700 78.5929 80.1818 82.6578 86.9569 88.7538 88.8791 270.4206 687.5626 688.0149 691.1551 693.9810 697.1087 697.4903 889.9101 890.5455 898.2556 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 0.715080 -0.394567 -0.422755 -0.401380 -0.772035 0.544277 0.521534 0.491073 0.491972 0.492558 -0.882572 0.519746 -0.858230 0.517088 0.519457 0.521439 -0.853522 0.491654 -0.855165 0.486313 -0.854656 0.488180 0.494511 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 4.2849 9.3946 9.4228 9.4014 8.7720 0.4557 0.4785 0.5089 0.5080 0.5074 8.8826 0.4803 8.8582 0.4829 0.4805 0.4786 8.8535 0.5083 8.8552 0.5137 8.8547 0.5118 0.5055 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 0.7151 -0.3946 -0.4228 -0.4014 -0.7720 0.5443 0.5215 0.4911 0.4920 0.4926 -0.8826 0.5197 -0.8582 0.5171 0.5195 0.5214 -0.8535 0.4917 -0.8552 0.4863 -0.8547 0.4882 0.4945 3.6350 1.0043 0.9841 1.0027 1.8754 0.7173 0.7526 0.7443 0.7432 0.7428 1.7188 0.7542 1.7486 0.7223 0.7533 0.7496 1.7341 0.7437 1.7319 0.7566 1.7338 0.7544 0.7373 3.6350 1.0043 0.9841 1.0027 1.8754 0.7173 0.7526 0.7443 0.7432 0.7428 1.7188 0.7542 1.7486 0.7223 0.7533 0.7496 1.7341 0.7437 1.7319 0.7566 1.7338 0.7544 0.7373 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9533 0.8112 0.9487 0.8604 0.1334 0.2474 0.7275 0.4639 0.6128 0.7446 0.7435 0.7433 0.5219 0.5239 0.2312 0.7203 0.5163 0.2306 0.2327 0.7439 0.7360 0.7354 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007306346 -782.100993294008 0.93511 -1.45068 -0.51557 2.28825 -1.46347 0.82478 5.48412 -4.09199 1.39213 1.69827 4.31665 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:-.2746,-.2323,-.6888;-1.1175,.3686,.2361;.6584,.7374,-1.1732;.4406,-1.2651,-.0787;-1.0842,-.7024,-1.8125;-2.299,-1.3435,-1.6095;1.98,1.348,-.3632;3.3221,-.4014,2.2825;2.9705,4.0866,1.6989;-3.703,-2.0687,1.4719;2.7988,1.5834,.1345;2.574,2.3361,.8133;-3.2417,-1.8181,-1.4418;-3.8919,-1.4123,-2.0354;3.0783,.7279,.6512;-3.5375,-1.6112,-.4657;2.3049,3.395,1.7985;1.4689,3.8249,1.5801;3.42,-.5375,1.3321;2.713,-1.1519,1.0979;-3.8979,-1.3001,.9207;-3.2766,-.6219,1.2145;-.574,-1.1899,-2.4707; 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 646.6405243165 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 2.028e-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 0.020 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:-.2746,-.2323,-.6888;-1.1175,.3686,.2361;.6584,.7374,-1.1732;.4406,-1.2651,-.0787;-1.0842,-.7024,-1.8125;-2.299,-1.3435,-1.6095;1.98,1.348,-.3632;3.3221,-.4014,2.2825;2.9705,4.0866,1.6989;-3.703,-2.0687,1.4719;2.7988,1.5834,.1345;2.574,2.3361,.8133;-3.2417,-1.8181,-1.4418;-3.8919,-1.4123,-2.0354;3.0783,.7279,.6512;-3.5375,-1.6112,-.4657;2.3049,3.395,1.7985;1.4689,3.8249,1.5801;3.42,-.5375,1.3321;2.713,-1.1519,1.0979;-3.8979,-1.3001,.9207;-3.2766,-.6219,1.2145;-.574,-1.1899,-2.4707; 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 1052.9660 GEPOL Surface-area 797.0694 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16259551 646.64052432 -1428.80311982 -2359.32044729 930.51732746 -0.14504206 -1559.39496103 777.23236552 2.00634332 46.000017039244 46.000017039244 92.000034078488 -49.262764729165 -4.186811888285 -53.449576617449 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 -681.9767 -681.6356 -681.5967 -532.0642 -532.0022 -531.2372 -531.2129 -531.1995 -530.6419 -192.1862 -35.7198 -34.5057 -34.3231 -32.4562 -32.4391 -31.1799 -31.1121 -30.9788 -30.3677 -18.0428 -17.6741 -17.6273 -17.5446 -17.2569 -16.7311 -16.7029 -16.6851 -16.0910 -15.3499 -15.1738 -13.9785 -13.7483 -13.2096 -13.0545 -12.9777 -12.8675 -12.6576 -12.5614 -12.2597 -12.0458 -11.6241 -11.3670 -11.1345 -11.0511 -10.9146 -10.5147 3.0521 3.2472 3.8235 4.2370 4.7762 5.4961 5.7656 5.8148 6.0052 7.6747 7.6985 7.9075 8.2463 9.2632 9.6843 9.8538 10.1881 12.1762 12.7085 13.4172 14.7858 20.6128 21.5364 21.8574 22.3711 22.9335 23.0093 23.5163 23.8495 24.2687 24.3925 25.5140 25.8682 25.9991 26.1145 26.3170 26.5963 27.4588 27.6405 28.2855 28.4073 29.4571 29.9552 30.4787 30.7858 31.1538 31.4220 31.6816 31.7774 31.9357 32.2365 32.4447 32.5198 33.0113 33.6100 33.8598 34.5019 34.9306 35.1365 35.5451 35.9399 36.5619 37.2015 37.3760 38.0726 38.6649 39.7653 41.0403 42.6569 44.7920 45.7239 46.1073 46.2822 46.3327 46.5744 46.7166 47.1405 47.3524 47.4349 47.6151 47.6401 47.6932 47.8942 48.3544 48.6269 48.6527 48.7121 48.9193 49.1149 49.3930 49.9145 50.2761 51.4330 51.6101 52.1099 52.8195 53.3038 55.9687 61.9618 64.6331 64.6726 64.9770 65.6052 66.5829 66.9625 68.4926 70.0771 71.8983 71.9419 72.0306 72.7609 73.3221 76.4758 77.5736 78.5732 80.1708 82.6491 86.9538 88.7605 88.8833 270.4173 687.5517 688.0089 691.1606 693.9590 697.1048 697.4791 889.9164 890.5393 898.2551 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 0.715246 -0.395141 -0.422489 -0.401519 -0.772207 0.544119 0.521222 0.491083 0.492224 0.492539 -0.882349 0.519888 -0.858180 0.517152 0.519377 0.521450 -0.853465 0.491839 -0.855108 0.486328 -0.854551 0.488174 0.494367 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 4.2848 9.3951 9.4225 9.4015 8.7722 0.4559 0.4788 0.5089 0.5078 0.5075 8.8823 0.4801 8.8582 0.4828 0.4806 0.4785 8.8535 0.5082 8.8551 0.5137 8.8546 0.5118 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 0.7152 -0.3951 -0.4225 -0.4015 -0.7722 0.5441 0.5212 0.4911 0.4922 0.4925 -0.8823 0.5199 -0.8582 0.5172 0.5194 0.5215 -0.8535 0.4918 -0.8551 0.4863 -0.8546 0.4882 0.4944 3.6350 1.0035 0.9844 1.0026 1.8752 0.7175 0.7528 0.7443 0.7430 0.7428 1.7190 0.7539 1.7488 0.7223 0.7532 0.7494 1.7345 0.7435 1.7319 0.7566 1.7339 0.7543 0.7374 3.6350 1.0035 0.9844 1.0026 1.8752 0.7175 0.7528 0.7443 0.7430 0.7428 1.7190 0.7539 1.7488 0.7223 0.7532 0.7494 1.7345 0.7435 1.7319 0.7566 1.7339 0.7543 0.7374 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9526 0.8126 0.9486 0.8600 0.1325 0.2474 0.7276 0.4641 0.6139 0.7446 0.7432 0.7433 0.5210 0.5238 0.2318 0.7202 0.5164 0.2306 0.2325 0.7437 0.7360 0.7355 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007301077 -782.100996893381 0.88860 -1.41615 -0.52755 2.35623 -1.49631 0.85992 5.49531 -4.10764 1.38767 1.71563 4.36079 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:-.2746,-.2323,-.6888;-1.1175,.3686,.2361;.6584,.7374,-1.1732;.4406,-1.2651,-.0787;-1.0842,-.7024,-1.8125;-2.299,-1.3435,-1.6095;1.98,1.348,-.3632;3.3221,-.4014,2.2825;2.9705,4.0866,1.6989;-3.703,-2.0687,1.4719;2.7988,1.5834,.1345;2.574,2.3361,.8133;-3.2417,-1.8181,-1.4418;-3.8919,-1.4123,-2.0354;3.0783,.7279,.6512;-3.5375,-1.6112,-.4657;2.3049,3.395,1.7985;1.4689,3.8249,1.5801;3.42,-.5375,1.3321;2.713,-1.1519,1.0979;-3.8979,-1.3001,.9207;-3.2766,-.6219,1.2145;-.574,-1.1899,-2.4707; 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 646.6405243165 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 2.028e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:-.2746,-.2323,-.6888;-1.1175,.3686,.2361;.6584,.7374,-1.1732;.4406,-1.2651,-.0787;-1.0842,-.7024,-1.8125;-2.299,-1.3435,-1.6095;1.98,1.348,-.3632;3.3221,-.4014,2.2825;2.9705,4.0866,1.6989;-3.703,-2.0687,1.4719;2.7988,1.5834,.1345;2.574,2.3361,.8133;-3.2417,-1.8181,-1.4418;-3.8919,-1.4123,-2.0354;3.0783,.7279,.6512;-3.5375,-1.6112,-.4657;2.3049,3.395,1.7985;1.4689,3.8249,1.5801;3.42,-.5375,1.3321;2.713,-1.1519,1.0979;-3.8979,-1.3001,.9207;-3.2766,-.6219,1.2145;-.574,-1.1899,-2.4707; 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 1052.9660 GEPOL Surface-area 797.0694 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16261192 646.64052432 -1428.80313623 -2359.32174544 930.51860921 -0.14504141 -1559.39619296 777.23358105 2.00634176 46.000017041994 46.000017041994 92.000034083989 -49.262795187591 -4.186812862335 -53.449608049926 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 -681.9790 -681.6365 -681.5970 -532.0673 -532.0103 -531.2341 -531.2078 -531.2009 -530.6442 -192.1872 -35.7201 -34.5061 -34.3233 -32.4575 -32.4418 -31.1794 -31.1110 -30.9790 -30.3687 -18.0440 -17.6761 -17.6285 -17.5459 -17.2577 -16.7300 -16.7019 -16.6857 -16.0915 -15.3504 -15.1741 -13.9789 -13.7487 -13.2097 -13.0547 -12.9782 -12.8675 -12.6577 -12.5628 -12.2602 -12.0459 -11.6243 -11.3678 -11.1342 -11.0506 -10.9148 -10.5154 3.0519 3.2471 3.8237 4.2369 4.7756 5.4957 5.7655 5.8149 6.0057 7.6745 7.6984 7.9072 8.2456 9.2630 9.6833 9.8528 10.1877 12.1758 12.7082 13.4166 14.7853 20.6122 21.5365 21.8568 22.3707 22.9327 23.0086 23.5156 23.8492 24.2685 24.3923 25.5138 25.8685 25.9991 26.1147 26.3170 26.5966 27.4588 27.6403 28.2850 28.4065 29.4570 29.9548 30.4792 30.7853 31.1539 31.4218 31.6819 31.7776 31.9354 32.2363 32.4443 32.5198 33.0113 33.6100 33.8597 34.5016 34.9306 35.1356 35.5445 35.9395 36.5615 37.2012 37.3762 38.0725 38.6646 39.7652 41.0400 42.6560 44.7914 45.7231 46.1064 46.2803 46.3315 46.5739 46.7159 47.1410 47.3527 47.4345 47.6147 47.6410 47.6941 47.8941 48.3547 48.6263 48.6528 48.7119 48.9192 49.1148 49.3925 49.9130 50.2754 51.4325 51.6099 52.1097 52.8191 53.3033 55.9685 61.9611 64.6329 64.6735 64.9773 65.6047 66.5826 66.9620 68.4917 70.0765 71.8990 71.9413 72.0314 72.7597 73.3217 76.4754 77.5720 78.5714 80.1704 82.6485 86.9534 88.7603 88.8830 270.4165 687.5517 688.0099 691.1619 693.9582 697.1007 697.4757 889.9149 890.5386 898.2543 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 0.715214 -0.395144 -0.422486 -0.401510 -0.772236 0.544148 0.521232 0.491088 0.492201 0.492508 -0.882465 0.519915 -0.858236 0.517166 0.519398 0.521464 -0.853371 0.491840 -0.855107 0.486340 -0.854490 0.488155 0.494378 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 4.2848 9.3951 9.4225 9.4015 8.7722 0.4559 0.4788 0.5089 0.5078 0.5075 8.8825 0.4801 8.8582 0.4828 0.4806 0.4785 8.8534 0.5082 8.8551 0.5137 8.8545 0.5118 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 0.7152 -0.3951 -0.4225 -0.4015 -0.7722 0.5441 0.5212 0.4911 0.4922 0.4925 -0.8825 0.5199 -0.8582 0.5172 0.5194 0.5215 -0.8534 0.4918 -0.8551 0.4863 -0.8545 0.4882 0.4944 3.6351 1.0035 0.9844 1.0026 1.8751 0.7175 0.7528 0.7443 0.7430 0.7428 1.7188 0.7538 1.7488 0.7223 0.7532 0.7494 1.7347 0.7435 1.7319 0.7566 1.7339 0.7543 0.7374 3.6351 1.0035 0.9844 1.0026 1.8751 0.7175 0.7528 0.7443 0.7430 0.7428 1.7188 0.7538 1.7488 0.7223 0.7532 0.7494 1.7347 0.7435 1.7319 0.7566 1.7339 0.7543 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9526 0.8126 0.9486 0.8600 0.1324 0.2474 0.7276 0.4641 0.6140 0.7446 0.7433 0.7434 0.5208 0.5237 0.2319 0.7202 0.5164 0.2307 0.2325 0.7437 0.7360 0.7355 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007301077 -782.101013302402 0.88860 -1.41600 -0.52740 2.35623 -1.49607 0.86016 5.49531 -4.10739 1.38792 1.71591 4.36149