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:.481,-.0918,-.5798;.2032,-1.4588,-.6951;-.5586,.6202,-1.2236;.5236,.2577,.7748;1.7676,.2721,-1.158;-2.1909,.7314,-.4387;2.9168,-.3803,-.6699;1.7261,-2.9011,.1705;-3.7764,3.371,-1.0003;-1.9206,1.3854,2.8516;3.7413,-.9337,-.2951;4.0919,-.4703,.4807;-2.9571,.8092,.1665;-3.345,1.7791,.0645;3.35,-1.8448,.0195;-2.5711,.6944,1.1293;-3.8657,3.1182,-.0785;-4.818,3.0998,.0882;2.6497,-3.0894,.39;2.9155,-3.7847,-.223;-1.9304,.5192,2.4294;-1.0102,.3525,2.1786;1.7787,.2175,-2.1205; 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 655.8818174113 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 2.041e-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 0.011 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:.481,-.0918,-.5798;.2032,-1.4588,-.6951;-.5586,.6202,-1.2236;.5236,.2577,.7748;1.7676,.2721,-1.158;-2.1909,.7314,-.4387;2.9168,-.3803,-.6699;1.7261,-2.9011,.1705;-3.7764,3.371,-1.0003;-1.9206,1.3854,2.8516;3.7413,-.9337,-.2951;4.0919,-.4703,.4807;-2.9571,.8092,.1665;-3.345,1.7791,.0645;3.35,-1.8448,.0195;-2.5711,.6944,1.1293;-3.8657,3.1182,-.0785;-4.818,3.0998,.0882;2.6497,-3.0894,.39;2.9155,-3.7847,-.223;-1.9304,.5192,2.4294;-1.0102,.3525,2.1786;1.7787,.2175,-2.1205; 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 1606 GEPOL Volume 1049.7358 GEPOL Surface-area 781.3948 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16549198 655.88181741 -1438.04730939 -2377.48455518 939.43724578 -0.14488807 -1559.40483148 777.23933949 2.00633801 45.999993606985 45.999993606985 91.999987213971 -49.261815608181 -4.187743543877 -53.449559152058 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 -681.9406 -681.7576 -681.6614 -532.1565 -532.0214 -531.2734 -531.1950 -531.1872 -530.6427 -192.1937 -35.7613 -34.5234 -34.3705 -32.5471 -32.4650 -31.2487 -31.0742 -30.9969 -30.3953 -17.8985 -17.7268 -17.6415 -17.4892 -17.3877 -16.8016 -16.7428 -16.6869 -16.1341 -15.3651 -15.2518 -13.9645 -13.8201 -13.2211 -13.1983 -13.0091 -12.8544 -12.7134 -12.5491 -12.2349 -12.1442 -11.6732 -11.4625 -11.1844 -11.0186 -10.9075 -10.5129 3.0466 3.3264 3.9331 4.3149 4.6888 5.3232 5.8472 5.9884 6.0950 7.5036 7.9379 8.2837 8.7212 9.2901 9.5545 9.8722 10.1835 12.7151 12.8469 13.1493 14.8153 20.4579 21.3172 21.9871 22.4784 23.2372 23.4388 23.5508 23.9996 24.2918 24.5154 25.5006 25.8494 25.8948 26.0668 26.3940 26.7169 27.5824 27.9566 28.4401 28.7985 29.6876 29.7596 30.7331 30.8475 31.0212 31.4594 31.7437 31.8826 31.9799 32.0561 32.5009 32.5913 33.0743 33.4678 33.7658 34.1290 34.5354 35.1962 35.5610 35.8208 36.5195 37.1052 37.5325 39.2460 39.8245 40.5814 41.4053 42.9098 44.6375 45.8635 46.0316 46.2471 46.3387 46.4808 46.7329 47.3528 47.3753 47.4438 47.5472 47.5776 47.7099 48.1199 48.2994 48.6441 48.7929 48.9238 49.1017 49.2637 49.6487 50.0371 50.4386 51.2167 51.8088 51.9764 53.1196 53.5451 56.4275 62.3363 64.8028 64.8520 65.3666 65.8483 66.0598 67.6897 68.3132 69.6784 70.8037 71.9986 72.2192 72.4147 73.2014 75.8334 76.9209 78.7655 79.6189 83.0666 87.2924 88.7678 89.1387 270.5416 687.7397 688.3214 691.7935 694.0568 697.0551 697.2476 890.0587 890.4195 898.5552 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 0.716765 -0.401709 -0.414058 -0.403817 -0.768087 0.519315 0.541662 0.486836 0.493776 0.490308 -0.850971 0.519609 -0.879572 0.521902 0.520301 0.518621 -0.851126 0.494564 -0.861277 0.491273 -0.865010 0.486494 0.494201 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 4.2832 9.4017 9.4141 9.4038 8.7681 0.4807 0.4583 0.5132 0.5062 0.5097 8.8510 0.4804 8.8796 0.4781 0.4797 0.4814 8.8511 0.5054 8.8613 0.5087 8.8650 0.5135 0.5058 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 0.7168 -0.4017 -0.4141 -0.4038 -0.7681 0.5193 0.5417 0.4868 0.4938 0.4903 -0.8510 0.5196 -0.8796 0.5219 0.5203 0.5186 -0.8511 0.4946 -0.8613 0.4913 -0.8650 0.4865 0.4942 3.6324 1.0064 0.9955 0.9989 1.8810 0.7504 0.7228 0.7627 0.7416 0.7456 1.7621 0.7198 1.7203 0.7500 0.7512 0.7531 1.7401 0.7410 1.7247 0.7444 1.7225 0.7687 0.7374 3.6324 1.0064 0.9955 0.9989 1.8810 0.7504 0.7228 0.7627 0.7416 0.7456 1.7621 0.7198 1.7203 0.7500 0.7512 0.7531 1.7401 0.7410 1.7247 0.7444 1.7225 0.7687 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 0.9337 0.8489 0.9051 0.8683 0.1071 0.2446 0.7273 0.6370 0.4724 0.7206 0.7416 0.7457 0.7177 0.5183 0.5089 0.5146 0.2402 0.2331 0.2404 0.7411 0.7448 0.7086 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007625919 -782.100340440438 -3.00725 2.44559 -0.56166 2.66095 -1.32826 1.33269 4.00157 -4.08239 -0.08081 1.44847 3.68171 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:.4821,-.0967,-.5829;.2098,-1.4657,-.7029;-.5637,.6116,-1.224;.5273,.2468,.7733;1.768,.2738,-1.163;-2.1905,.7337,-.4408;2.9134,-.3761,-.6666;1.7322,-2.9092,.1821;-3.7794,3.3859,-.9978;-1.9192,1.3843,2.8629;3.7396,-.9311,-.2952;4.087,-.4714,.4845;-2.9575,.8128,.1633;-3.3459,1.7802,.0583;3.3512,-1.8458,.0133;-2.5729,.7017,1.1271;-3.871,3.1204,-.0749;-4.8225,3.1011,.0865;2.6585,-3.0899,.3917;2.9203,-3.7854,-.2235;-1.9333,.522,2.4295;-1.012,.352,2.1867;1.7796,.2179,-2.1262; 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 655.4498152795 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 2.038e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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:.4821,-.0967,-.5829;.2098,-1.4657,-.7029;-.5637,.6116,-1.224;.5273,.2468,.7733;1.768,.2738,-1.163;-2.1905,.7337,-.4408;2.9134,-.3761,-.6666;1.7322,-2.9092,.1821;-3.7794,3.3859,-.9978;-1.9192,1.3843,2.8629;3.7396,-.9311,-.2952;4.087,-.4714,.4845;-2.9575,.8128,.1633;-3.3459,1.7802,.0583;3.3512,-1.8458,.0133;-2.5729,.7017,1.1271;-3.871,3.1204,-.0749;-4.8225,3.1011,.0865;2.6585,-3.0899,.3917;2.9203,-3.7854,-.2235;-1.9333,.522,2.4295;-1.012,.352,2.1867;1.7796,.2179,-2.1262; 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 1609 GEPOL Volume 1050.2065 GEPOL Surface-area 782.2055 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16546620 655.44981528 -1437.61528148 -2376.65471588 939.03943440 -0.14464261 -1559.39091139 777.22544518 2.00635597 45.999996570350 45.999996570350 91.999993140700 -49.259925695651 -4.187470561713 -53.447396257364 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 -681.9479 -681.7595 -681.6537 -532.1549 -532.0262 -531.2846 -531.1970 -531.1907 -530.6543 -192.2105 -35.7525 -34.5254 -34.3591 -32.5399 -32.4710 -31.2309 -31.0827 -30.9891 -30.3889 -17.8949 -17.7220 -17.6486 -17.4937 -17.3873 -16.7715 -16.7370 -16.6722 -16.1278 -15.3565 -15.2461 -13.9653 -13.8239 -13.2199 -13.1967 -13.0042 -12.8570 -12.7135 -12.5490 -12.2301 -12.1463 -11.6722 -11.4642 -11.1802 -11.0209 -10.9086 -10.5158 3.0442 3.3227 3.9184 4.3096 4.6848 5.3222 5.8397 5.9658 6.0815 7.4921 7.9312 8.2809 8.7070 9.2918 9.5319 9.8755 10.1948 12.6827 12.8133 13.1272 14.7836 20.4588 21.3326 21.9591 22.4708 23.2312 23.4419 23.5387 23.9890 24.2785 24.5082 25.4777 25.8545 25.9137 26.0741 26.3916 26.7234 27.5733 27.9510 28.4511 28.8038 29.6659 29.7383 30.7182 30.8358 31.0153 31.4500 31.7429 31.8663 31.9695 32.0442 32.4965 32.5987 33.0872 33.4588 33.7753 34.1240 34.5542 35.2055 35.5575 35.8055 36.5278 37.0758 37.5371 39.2451 39.7823 40.5304 41.3659 42.8784 44.6171 45.8293 46.0297 46.2365 46.3268 46.4738 46.7101 47.3403 47.3634 47.4412 47.5420 47.5962 47.7001 48.1094 48.2891 48.6574 48.8029 48.9022 49.0958 49.2507 49.6486 50.0277 50.4317 51.1835 51.8052 51.9651 53.1151 53.5454 56.4154 62.2536 64.7892 64.8374 65.3286 65.8196 66.0479 67.6329 68.3093 69.6913 70.8166 71.9143 72.1991 72.3913 73.1463 75.8977 76.9035 78.7622 79.6173 83.0175 87.2276 88.7172 89.1183 270.4660 687.7118 688.3128 691.7474 694.0545 697.0720 697.2382 890.0400 890.4008 898.5230 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 0.719087 -0.402649 -0.414692 -0.403841 -0.769171 0.519430 0.541952 0.486928 0.494015 0.490384 -0.851568 0.519397 -0.879078 0.521841 0.520318 0.518830 -0.851681 0.494182 -0.860870 0.491374 -0.864765 0.486259 0.494317 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 4.2809 9.4026 9.4147 9.4038 8.7692 0.4806 0.4580 0.5131 0.5060 0.5096 8.8516 0.4806 8.8791 0.4782 0.4797 0.4812 8.8517 0.5058 8.8609 0.5086 8.8648 0.5137 0.5057 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 0.7191 -0.4026 -0.4147 -0.4038 -0.7692 0.5194 0.5420 0.4869 0.4940 0.4904 -0.8516 0.5194 -0.8791 0.5218 0.5203 0.5188 -0.8517 0.4942 -0.8609 0.4914 -0.8648 0.4863 0.4943 3.6295 1.0050 0.9950 0.9989 1.8798 0.7504 0.7223 0.7623 0.7414 0.7455 1.7612 0.7200 1.7210 0.7504 0.7511 0.7529 1.7392 0.7413 1.7254 0.7443 1.7224 0.7685 0.7374 3.6295 1.0050 0.9950 0.9989 1.8798 0.7504 0.7223 0.7623 0.7414 0.7455 1.7612 0.7200 1.7210 0.7504 0.7511 0.7529 1.7392 0.7413 1.7254 0.7443 1.7224 0.7685 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 0.9331 0.8476 0.9062 0.8664 0.1078 0.2450 0.7273 0.6363 0.4715 0.7211 0.7415 0.7457 0.7179 0.5179 0.5100 0.5153 0.2394 0.2334 0.2394 0.7414 0.7448 0.7099 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007615454 -782.100470244271 -3.02253 2.45181 -0.57072 2.72380 -1.37908 1.34473 4.04029 -4.09606 -0.05578 1.46189 3.71583 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:.4835,-.1058,-.5877;.2169,-1.4763,-.7182;-.5689,.6012,-1.2233;.5328,.227,.7706;1.7682,.2746,-1.1702;-2.1867,.7417,-.4429;2.9116,-.3757,-.6764;1.7437,-2.9269,.1993;-3.7846,3.407,-.9933;-1.9201,1.3836,2.8769;3.7357,-.9287,-.2927;4.0736,-.464,.4884;-2.9553,.821,.1598;-3.3438,1.7859,.0578;3.3477,-1.843,.0188;-2.5739,.7077,1.1242;-3.8799,3.127,-.0718;-4.8319,3.1027,.0803;2.6751,-3.0957,.3935;2.9339,-3.7863,-.2292;-1.9393,.5262,2.4316;-1.0166,.3518,2.1993;1.7796,.2182,-2.1338; 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 654.7387565734 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 2.052e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4835,-.1058,-.5877;.2169,-1.4763,-.7182;-.5689,.6012,-1.2233;.5328,.227,.7706;1.7682,.2746,-1.1702;-2.1867,.7417,-.4429;2.9116,-.3757,-.6764;1.7437,-2.9269,.1993;-3.7846,3.407,-.9933;-1.9201,1.3836,2.8769;3.7357,-.9287,-.2927;4.0736,-.464,.4884;-2.9553,.821,.1598;-3.3438,1.7859,.0578;3.3477,-1.843,.0188;-2.5739,.7077,1.1242;-3.8799,3.127,-.0718;-4.8319,3.1027,.0803;2.6751,-3.0957,.3935;2.9339,-3.7863,-.2292;-1.9393,.5262,2.4316;-1.0166,.3518,2.1993;1.7796,.2182,-2.1338; 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 1610 GEPOL Volume 1051.1134 GEPOL Surface-area 783.9455 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16524265 654.73875657 -1436.90399922 -2375.26110684 938.35710762 -0.14433741 -1559.37459387 777.20935122 2.00637652 45.999994652324 45.999994652324 91.999989304648 -49.257935713009 -4.187124462259 -53.445060175267 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 -681.9571 -681.7631 -681.6436 -532.1425 -532.0367 -531.2769 -531.2047 -531.1916 -530.6651 -192.2289 -35.7427 -34.5286 -34.3457 -32.5235 -32.4812 -31.2103 -31.0909 -30.9831 -30.3832 -17.8977 -17.7114 -17.6566 -17.4966 -17.3875 -16.7359 -16.7276 -16.6552 -16.1213 -15.3470 -15.2397 -13.9643 -13.8253 -13.2165 -13.1919 -12.9985 -12.8629 -12.7150 -12.5508 -12.2251 -12.1484 -11.6705 -11.4610 -11.1713 -11.0246 -10.9079 -10.5194 3.0404 3.3184 3.9044 4.3003 4.6837 5.3236 5.8213 5.9521 6.0610 7.4850 7.9195 8.2709 8.6886 9.3197 9.5024 9.8719 10.1598 12.6355 12.7952 13.0881 14.7469 20.4672 21.3489 21.9213 22.4453 23.2273 23.4429 23.5277 23.9726 24.2580 24.4976 25.4468 25.8677 25.9453 26.0905 26.4054 26.7302 27.5629 27.9323 28.4759 28.7964 29.6436 29.7420 30.6958 30.8226 31.0264 31.4487 31.7326 31.8493 31.9673 32.0436 32.4956 32.6067 33.1089 33.4461 33.7931 34.1157 34.5896 35.2033 35.5421 35.7931 36.5289 37.0331 37.5465 39.2417 39.7266 40.4113 41.3133 42.8247 44.5962 45.7743 46.0262 46.2273 46.3155 46.4744 46.6894 47.3166 47.3630 47.4391 47.5323 47.6245 47.6957 48.0814 48.2808 48.6534 48.8063 48.8746 49.0716 49.2475 49.6440 50.0230 50.4104 51.1484 51.8026 51.9519 53.1069 53.5512 56.4017 62.1445 64.7620 64.8065 65.2782 65.7972 66.0396 67.5737 68.3097 69.7066 70.8375 71.8594 72.1784 72.3598 73.1068 75.9800 76.8971 78.7294 79.6202 82.9742 87.1552 88.6617 89.0847 270.3856 687.6818 688.2714 691.6841 694.0852 697.0831 697.2198 890.0233 890.3757 898.4800 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 0.721319 -0.403704 -0.415559 -0.403403 -0.770211 0.519635 0.541669 0.487222 0.493732 0.490383 -0.852272 0.519021 -0.878448 0.521835 0.520641 0.519191 -0.852158 0.493668 -0.860204 0.491562 -0.864216 0.485921 0.494376 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 4.2787 9.4037 9.4156 9.4034 8.7702 0.4804 0.4583 0.5128 0.5063 0.5096 8.8523 0.4810 8.8784 0.4782 0.4794 0.4808 8.8522 0.5063 8.8602 0.5084 8.8642 0.5141 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 0.7213 -0.4037 -0.4156 -0.4034 -0.7702 0.5196 0.5417 0.4872 0.4937 0.4904 -0.8523 0.5190 -0.8784 0.5218 0.5206 0.5192 -0.8522 0.4937 -0.8602 0.4916 -0.8642 0.4859 0.4944 3.6268 1.0033 0.9943 0.9993 1.8788 0.7505 0.7225 0.7614 0.7417 0.7455 1.7601 0.7203 1.7222 0.7509 0.7505 0.7526 1.7381 0.7417 1.7264 0.7441 1.7227 0.7681 0.7373 3.6268 1.0033 0.9943 0.9993 1.8788 0.7505 0.7225 0.7614 0.7417 0.7455 1.7601 0.7203 1.7222 0.7509 0.7505 0.7526 1.7381 0.7417 1.7264 0.7441 1.7227 0.7681 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 0.9333 0.8453 0.9088 0.8637 0.1090 0.2465 0.7273 0.6351 0.4703 0.7223 0.7419 0.7458 0.7183 0.5171 0.5120 0.5162 0.2379 0.2334 0.2381 0.7418 0.7446 0.7119 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007598713 -782.100529284864 -3.04631 2.45914 -0.58717 2.82889 -1.46179 1.36709 4.10007 -4.12085 -0.02078 1.48800 3.78219 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:.4829,-.1145,-.5933;.221,-1.4853,-.7326;-.5729,.593,-1.225;.5334,.2105,.7661;1.7661,.2746,-1.1763;-2.1807,.748,-.4427;2.9046,-.3716,-.6742;1.7554,-2.9423,.2136;-3.7896,3.4229,-.9883;-1.9244,1.3818,2.888;3.7317,-.9239,-.2928;4.0634,-.4629,.4933;-2.9504,.8299,.1588;-3.3417,1.7914,.0535;3.3508,-1.8447,.0112;-2.5716,.7207,1.1239;-3.8873,3.1348,-.0699;-4.8406,3.1035,.0751;2.6917,-3.0991,.3956;2.9492,-3.7876,-.23;-1.9463,.5284,2.4356;-1.0226,.3503,2.2111;1.7793,.2152,-2.1398; 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 654.2064968646 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 2.043e-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:.4829,-.1145,-.5933;.221,-1.4853,-.7326;-.5729,.593,-1.225;.5334,.2105,.7661;1.7661,.2746,-1.1763;-2.1807,.748,-.4427;2.9046,-.3716,-.6742;1.7554,-2.9423,.2136;-3.7896,3.4229,-.9883;-1.9244,1.3818,2.888;3.7317,-.9239,-.2928;4.0634,-.4629,.4933;-2.9504,.8299,.1588;-3.3417,1.7914,.0535;3.3508,-1.8447,.0112;-2.5716,.7207,1.1239;-3.8873,3.1348,-.0699;-4.8406,3.1035,.0751;2.6917,-3.0991,.3956;2.9492,-3.7876,-.23;-1.9463,.5284,2.4356;-1.0226,.3503,2.2111;1.7793,.2152,-2.1398; 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 1611 GEPOL Volume 1051.8012 GEPOL Surface-area 785.2464 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16507950 654.20649686 -1436.37157637 -2374.21215881 937.84058244 -0.14424528 -1559.37040046 777.20532096 2.00638153 45.999995848453 45.999995848453 91.999991696907 -49.257506004269 -4.186988272596 -53.444494276865 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 -681.9606 -681.7628 -681.6354 -532.1290 -532.0479 -531.2614 -531.2160 -531.1915 -530.6675 -192.2317 -35.7390 -34.5305 -34.3398 -32.5081 -32.4898 -31.2026 -31.0972 -30.9849 -30.3813 -17.9019 -17.7010 -17.6579 -17.5014 -17.3908 -16.7269 -16.7138 -16.6516 -16.1184 -15.3429 -15.2365 -13.9626 -13.8210 -13.2173 -13.1883 -12.9962 -12.8633 -12.7126 -12.5542 -12.2232 -12.1486 -11.6688 -11.4589 -11.1668 -11.0281 -10.9108 -10.5205 3.0387 3.3167 3.8999 4.2944 4.6854 5.3272 5.8049 5.9556 6.0458 7.4837 7.9131 8.2653 8.6712 9.3188 9.4922 9.8610 10.1761 12.6049 12.8015 13.0729 14.7421 20.4818 21.3800 21.8877 22.4494 23.2220 23.4428 23.5331 23.9639 24.2348 24.4910 25.4213 25.8771 25.9678 26.1017 26.4287 26.7278 27.5633 27.9317 28.4834 28.7756 29.6216 29.7186 30.6700 30.8196 31.0320 31.4538 31.7317 31.8380 31.9640 32.0395 32.4935 32.6138 33.1202 33.4301 33.8037 34.1126 34.6181 35.2137 35.5431 35.7890 36.5372 37.0082 37.5606 39.2379 39.6765 40.3189 41.2804 42.7890 44.6002 45.7633 46.0248 46.2329 46.3012 46.4748 46.6798 47.2972 47.3604 47.4305 47.5337 47.6408 47.6873 48.0672 48.2661 48.6553 48.8138 48.8669 49.0543 49.2478 49.6502 50.0154 50.4119 51.1358 51.8043 51.9448 53.0951 53.5619 56.3952 62.0893 64.7510 64.7918 65.2547 65.8034 66.0573 67.5437 68.3096 69.7481 70.8847 71.8611 72.1753 72.3418 73.0775 76.0502 76.8771 78.6713 79.6510 82.9430 87.1295 88.6568 89.0677 270.3520 687.6649 688.2467 691.6428 694.0846 697.0999 697.2356 890.0335 890.3744 898.4782 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 0.721854 -0.403929 -0.416089 -0.402852 -0.770874 0.520014 0.541966 0.487566 0.493216 0.490376 -0.853171 0.518611 -0.878200 0.521746 0.520653 0.519290 -0.852271 0.493251 -0.859544 0.491747 -0.863524 0.485716 0.494448 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 4.2781 9.4039 9.4161 9.4029 8.7709 0.4800 0.4580 0.5124 0.5068 0.5096 8.8532 0.4814 8.8782 0.4783 0.4793 0.4807 8.8523 0.5067 8.8595 0.5083 8.8635 0.5143 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 0.7219 -0.4039 -0.4161 -0.4029 -0.7709 0.5200 0.5420 0.4876 0.4932 0.4904 -0.8532 0.5186 -0.8782 0.5217 0.5207 0.5193 -0.8523 0.4933 -0.8595 0.4917 -0.8635 0.4857 0.4944 3.6264 1.0027 0.9938 0.9997 1.8780 0.7503 0.7219 0.7605 0.7422 0.7455 1.7586 0.7207 1.7224 0.7515 0.7504 0.7526 1.7377 0.7420 1.7275 0.7438 1.7234 0.7677 0.7373 3.6264 1.0027 0.9938 0.9997 1.8780 0.7503 0.7219 0.7605 0.7422 0.7455 1.7586 0.7207 1.7224 0.7515 0.7504 0.7526 1.7377 0.7420 1.7275 0.7438 1.7234 0.7677 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 0.9346 0.8435 0.9111 0.8616 0.1103 0.2475 0.7273 0.6337 0.4686 0.7233 0.7424 0.7459 0.7187 0.5165 0.5137 0.5167 0.2367 0.2338 0.2376 0.7423 0.7444 0.7136 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007584794 -782.100570591142 -3.04805 2.45586 -0.59219 2.90695 -1.54101 1.36594 4.16749 -4.15242 0.01507 1.48886 3.78439 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:.4807,-.1254,-.6003;.2232,-1.4952,-.7498;-.5769,.5842,-1.2278;.5308,.1914,.7596;1.7624,.272,-1.1826;-2.1699,.7606,-.4406;2.8969,-.3701,-.6767;1.7718,-2.963,.2246;-3.7949,3.4382,-.9842;-1.9333,1.3832,2.8979;3.7261,-.9194,-.2913;4.0508,-.4567,.4966;-2.9421,.8431,.1584;-3.3359,1.8019,.0547;3.3516,-1.8439,.0121;-2.5694,.7295,1.1247;-3.8959,3.1466,-.0693;-4.8507,3.1031,.0672;2.7124,-3.1062,.3961;2.9737,-3.7885,-.2347;-1.9564,.5322,2.4431;-1.0316,.3474,2.2292;1.7781,.2084,-2.1457; 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 653.6168404225 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 2.038e-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:.4807,-.1254,-.6003;.2232,-1.4952,-.7498;-.5769,.5842,-1.2278;.5308,.1914,.7596;1.7624,.272,-1.1826;-2.1699,.7606,-.4406;2.8969,-.3701,-.6767;1.7718,-2.963,.2246;-3.7949,3.4382,-.9842;-1.9333,1.3832,2.8979;3.7261,-.9194,-.2913;4.0508,-.4567,.4966;-2.9421,.8431,.1584;-3.3359,1.8019,.0547;3.3516,-1.8439,.0121;-2.5694,.7295,1.1247;-3.8959,3.1466,-.0693;-4.8507,3.1031,.0672;2.7124,-3.1062,.3961;2.9737,-3.7885,-.2347;-1.9564,.5322,2.4431;-1.0316,.3474,2.2292;1.7781,.2084,-2.1457; 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 1614 GEPOL Volume 1052.8191 GEPOL Surface-area 786.8101 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16489523 653.61684042 -1435.78173565 -2373.04118592 937.25945026 -0.14418030 -1559.37392768 777.20903245 2.00637649 45.999991570037 45.999991570037 91.999983140073 -49.258122395228 -4.186953085784 -53.445075481012 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 -681.9631 -681.7581 -681.6287 -532.1120 -532.0589 -531.2422 -531.2243 -531.1903 -530.6701 -192.2267 -35.7408 -34.5321 -34.3396 -32.4995 -32.4885 -31.1974 -31.1036 -30.9882 -30.3850 -17.9127 -17.6954 -17.6529 -17.5054 -17.3941 -16.7284 -16.7048 -16.6561 -16.1204 -15.3436 -15.2358 -13.9590 -13.8115 -13.2173 -13.1814 -12.9966 -12.8640 -12.7116 -12.5567 -12.2239 -12.1459 -11.6665 -11.4564 -11.1616 -11.0314 -10.9113 -10.5227 3.0377 3.3154 3.8981 4.2892 4.6902 5.3363 5.7862 5.9679 6.0288 7.4847 7.9035 8.2611 8.6502 9.3325 9.4918 9.8429 10.1807 12.5826 12.8297 13.0565 14.7568 20.5059 21.4073 21.8625 22.4434 23.2264 23.4384 23.5439 23.9586 24.2143 24.4837 25.3932 25.8883 25.9887 26.1104 26.4522 26.7145 27.5478 27.9272 28.4901 28.7406 29.6020 29.7037 30.6377 30.8231 31.0427 31.4633 31.7237 31.8277 31.9612 32.0523 32.4871 32.6220 33.1325 33.4168 33.8139 34.1112 34.6607 35.2220 35.5459 35.8020 36.5443 36.9903 37.5870 39.2045 39.6386 40.1897 41.2474 42.7431 44.6189 45.7704 46.0297 46.2447 46.2957 46.4871 46.6773 47.2834 47.3625 47.4304 47.5369 47.6528 47.6831 48.0493 48.2581 48.6396 48.8209 48.8625 49.0350 49.2486 49.6638 50.0201 50.4165 51.1298 51.8114 51.9418 53.0723 53.5768 56.3997 62.0637 64.7250 64.7869 65.2157 65.8232 66.0936 67.5361 68.3364 69.8208 70.9614 71.8983 72.1840 72.3321 73.0658 76.1172 76.8690 78.5935 79.6994 82.9359 87.1323 88.6793 89.0608 270.3580 687.6477 688.2139 691.5834 694.1037 697.0991 697.2595 890.0648 890.3877 898.4932 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 0.720777 -0.403393 -0.416437 -0.402018 -0.771112 0.520466 0.542054 0.487873 0.492608 0.490383 -0.854092 0.518110 -0.878191 0.521660 0.520748 0.519538 -0.852437 0.492815 -0.858751 0.491983 -0.862733 0.485600 0.494551 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 4.2792 9.4034 9.4164 9.4020 8.7711 0.4795 0.4579 0.5121 0.5074 0.5096 8.8541 0.4819 8.8782 0.4783 0.4793 0.4805 8.8524 0.5072 8.8588 0.5080 8.8627 0.5144 0.5054 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7208 -0.4034 -0.4164 -0.4020 -0.7711 0.5205 0.5421 0.4879 0.4926 0.4904 -0.8541 0.5181 -0.8782 0.5217 0.5207 0.5195 -0.8524 0.4928 -0.8588 0.4920 -0.8627 0.4856 0.4946 3.6281 1.0030 0.9934 1.0002 1.8777 0.7502 0.7215 0.7595 0.7427 0.7454 1.7571 0.7211 1.7224 0.7521 0.7501 0.7525 1.7372 0.7424 1.7286 0.7436 1.7242 0.7670 0.7373 3.6281 1.0030 0.9934 1.0002 1.8777 0.7502 0.7215 0.7595 0.7427 0.7454 1.7571 0.7211 1.7224 0.7521 0.7501 0.7525 1.7372 0.7424 1.7286 0.7436 1.7242 0.7670 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 0.9373 0.8415 0.9143 0.8598 0.1120 0.2491 0.7273 0.6317 0.4666 0.7247 0.7430 0.7458 0.7192 0.5159 0.5156 0.5170 0.2354 0.2340 0.2370 0.7428 0.7441 0.7157 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007568534 -782.100614642223 -3.03297 2.44487 -0.58810 2.99558 -1.63368 1.36190 4.25012 -4.19484 0.05527 1.48448 3.77326 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:.476,-.1357,-.607;.2209,-1.5032,-.764;-.5812,.577,-1.2321;.5234,.1763,.7528;1.7571,.2663,-1.1871;-2.1569,.7721,-.4367;2.8899,-.3707,-.6813;1.79,-2.9825,.2266;-3.7981,3.4534,-.9814;-1.9456,1.3855,2.9083;3.7215,-.9146,-.2894;4.0382,-.4492,.5001;-2.9315,.8564,.1596;-3.3295,1.8115,.0521;3.3548,-1.8429,.0129;-2.5654,.743,1.1278;-3.9031,3.1571,-.0699;-4.8584,3.1013,.0596;2.7327,-3.113,.3946;3.0025,-3.7898,-.2384;-1.9687,.5353,2.453;-1.043,.3426,2.2504;1.7759,.1971,-2.1496; 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 653.1160945335 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 2.035e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.476,-.1357,-.607;.2209,-1.5032,-.764;-.5812,.577,-1.2321;.5234,.1763,.7528;1.7571,.2663,-1.1871;-2.1569,.7721,-.4367;2.8899,-.3707,-.6813;1.79,-2.9825,.2266;-3.7981,3.4534,-.9814;-1.9456,1.3855,2.9083;3.7215,-.9146,-.2894;4.0382,-.4492,.5001;-2.9315,.8564,.1596;-3.3295,1.8115,.0521;3.3548,-1.8429,.0129;-2.5654,.743,1.1278;-3.9031,3.1571,-.0699;-4.8584,3.1013,.0596;2.7327,-3.113,.3946;3.0025,-3.7898,-.2384;-1.9687,.5353,2.453;-1.043,.3426,2.2504;1.7759,.1971,-2.1496; 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 1614 GEPOL Volume 1053.8366 GEPOL Surface-area 788.1435 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16473394 653.11609453 -1435.28082847 -2372.05111026 936.77028179 -0.14420707 -1559.38304838 777.21831444 2.00636426 45.999986807330 45.999986807330 91.999973614661 -49.259406739705 -4.187022739331 -53.446429479035 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 -681.9649 -681.7483 -681.6250 -532.0956 -532.0656 -531.2283 -531.2268 -531.1932 -530.6728 -192.2155 -35.7472 -34.5320 -34.3452 -32.5013 -32.4739 -31.1931 -31.1101 -30.9901 -30.3929 -17.9255 -17.6967 -17.6435 -17.5069 -17.3950 -16.7361 -16.7044 -16.6670 -16.1268 -15.3481 -15.2368 -13.9551 -13.7977 -13.2186 -13.1727 -12.9973 -12.8621 -12.7087 -12.5550 -12.2267 -12.1404 -11.6642 -11.4553 -11.1592 -11.0341 -10.9134 -10.5257 3.0376 3.3142 3.8957 4.2860 4.6947 5.3485 5.7715 5.9793 6.0126 7.4887 7.8947 8.2621 8.6249 9.3475 9.5069 9.8281 10.1809 12.5760 12.8716 13.0445 14.7853 20.5348 21.4292 21.8476 22.4493 23.2245 23.4281 23.5648 23.9618 24.1948 24.4786 25.3653 25.8988 25.9974 26.1145 26.4635 26.7022 27.5266 27.9280 28.4902 28.6968 29.5893 29.6961 30.6075 30.8278 31.0535 31.4672 31.7200 31.8093 31.9613 32.0636 32.4817 32.6318 33.1354 33.4061 33.8178 34.1135 34.7041 35.2248 35.5443 35.8220 36.5489 36.9847 37.6192 39.1577 39.6303 40.0634 41.2120 42.7133 44.6470 45.7940 46.0413 46.2610 46.2933 46.5053 46.6913 47.2764 47.3694 47.4311 47.5417 47.6570 47.6797 48.0340 48.2550 48.6372 48.8274 48.8784 49.0272 49.2470 49.6766 50.0300 50.4292 51.1345 51.8236 51.9393 53.0486 53.5853 56.4023 62.0736 64.7080 64.7850 65.1797 65.8465 66.1355 67.5501 68.3488 69.9138 71.0498 71.9328 72.2021 72.3363 73.0681 76.1692 76.8598 78.5239 79.7493 82.9507 87.1604 88.7195 89.0679 270.3954 687.6322 688.1878 691.5305 694.1195 697.0995 697.2825 890.1041 890.4127 898.5195 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 0.718680 -0.402142 -0.416622 -0.401299 -0.770896 0.520986 0.542053 0.488037 0.492182 0.490508 -0.854847 0.517729 -0.878562 0.521543 0.520779 0.519642 -0.852670 0.492458 -0.858084 0.492175 -0.861939 0.485622 0.494667 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 4.2813 9.4021 9.4166 9.4013 8.7709 0.4790 0.4579 0.5120 0.5078 0.5095 8.8548 0.4823 8.8786 0.4785 0.4792 0.4804 8.8527 0.5075 8.8581 0.5078 8.8619 0.5144 0.5053 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7187 -0.4021 -0.4166 -0.4013 -0.7709 0.5210 0.5421 0.4880 0.4922 0.4905 -0.8548 0.5177 -0.8786 0.5215 0.5208 0.5196 -0.8527 0.4925 -0.8581 0.4922 -0.8619 0.4856 0.4947 3.6310 1.0041 0.9931 1.0005 1.8780 0.7500 0.7212 0.7586 0.7430 0.7453 1.7557 0.7215 1.7217 0.7527 0.7499 0.7525 1.7367 0.7428 1.7294 0.7434 1.7251 0.7662 0.7371 3.6310 1.0041 0.9931 1.0005 1.8780 0.7500 0.7212 0.7586 0.7430 0.7453 1.7557 0.7215 1.7217 0.7527 0.7499 0.7525 1.7367 0.7428 1.7294 0.7434 1.7251 0.7662 0.7371 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9408 0.8394 0.9174 0.8587 0.1140 0.2507 0.7272 0.6294 0.4649 0.7260 0.7433 0.7456 0.7195 0.5156 0.5172 0.5170 0.2343 0.2340 0.2369 0.7431 0.7439 0.7176 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007553049 -782.100645602983 -2.98685 2.41937 -0.56748 3.06956 -1.71281 1.35676 4.32357 -4.23844 0.08512 1.47311 3.74436 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:.4687,-.1447,-.6133;.2145,-1.5101,-.7753;-.5872,.5707,-1.238;.5125,.1652,.7463;1.7501,.2591,-1.1908;-2.1439,.786,-.4327;2.8809,-.3698,-.6794;1.8092,-3.0024,.2245;-3.7981,3.4664,-.9819;-1.9592,1.3907,2.9173;3.7177,-.9088,-.2885;4.0312,-.443,.5017;-2.9213,.8696,.1607;-3.3206,1.8231,.0563;3.3604,-1.8414,.0121;-2.5633,.7474,1.1308;-3.908,3.1669,-.0725;-4.8634,3.1,.0505;2.7538,-3.1197,.391;3.0335,-3.7918,-.2427;-1.9824,.5397,2.4638;-1.056,.3375,2.2739;1.7729,.1828,-2.1528; 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 652.5938380018 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 2.025e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4687,-.1447,-.6133;.2145,-1.5101,-.7753;-.5872,.5707,-1.238;.5125,.1652,.7463;1.7501,.2591,-1.1908;-2.1439,.786,-.4327;2.8809,-.3698,-.6794;1.8092,-3.0024,.2245;-3.7981,3.4664,-.9819;-1.9592,1.3907,2.9173;3.7177,-.9088,-.2885;4.0312,-.443,.5017;-2.9213,.8696,.1607;-3.3206,1.8231,.0563;3.3604,-1.8414,.0121;-2.5633,.7474,1.1308;-3.908,3.1669,-.0725;-4.8634,3.1,.0505;2.7538,-3.1197,.391;3.0335,-3.7918,-.2427;-1.9824,.5397,2.4638;-1.056,.3375,2.2739;1.7729,.1828,-2.1528; 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 1609 GEPOL Volume 1054.7209 GEPOL Surface-area 789.3422 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16456036 652.59383800 -1434.75839837 -2371.02658171 936.26818335 -0.14417873 -1559.38896889 777.22440853 2.00635615 45.999984828255 45.999984828255 91.999969656509 -49.260328459570 -4.187061199762 -53.447389659333 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 -681.9673 -681.7376 -681.6233 -532.0838 -532.0680 -531.2321 -531.2137 -531.1960 -530.6766 -192.2061 -35.7523 -34.5302 -34.3511 -32.4996 -32.4648 -31.1860 -31.1119 -30.9876 -30.3996 -17.9382 -17.7010 -17.6370 -17.5096 -17.3948 -16.7402 -16.7047 -16.6755 -16.1323 -15.3517 -15.2363 -13.9512 -13.7854 -13.2210 -13.1628 -12.9971 -12.8583 -12.7049 -12.5501 -12.2302 -12.1340 -11.6623 -11.4568 -11.1551 -11.0354 -10.9112 -10.5285 3.0360 3.3105 3.8912 4.2817 4.6981 5.3621 5.7561 5.9851 5.9958 7.4860 7.8891 8.2617 8.5983 9.3545 9.5179 9.8227 10.1990 12.5677 12.9089 13.0333 14.8098 20.5630 21.4490 21.8462 22.4358 23.2320 23.4156 23.5791 23.9688 24.1784 24.4731 25.3340 25.9042 25.9975 26.1178 26.4661 26.6829 27.4900 27.9322 28.4735 28.6521 29.5719 29.6778 30.5722 30.8331 31.0565 31.4714 31.7146 31.8000 31.9588 32.0857 32.4763 32.6393 33.1336 33.4019 33.8152 34.1192 34.7511 35.2318 35.5540 35.8531 36.5488 36.9818 37.6587 39.0888 39.6182 39.9293 41.1830 42.6760 44.6730 45.8202 46.0484 46.2706 46.3077 46.5182 46.7013 47.2736 47.3845 47.4420 47.5494 47.6592 47.6832 48.0272 48.2426 48.6246 48.8118 48.8940 49.0179 49.2351 49.7007 50.0475 50.4490 51.1365 51.8380 51.9322 53.0275 53.5854 56.3995 62.0860 64.6886 64.7716 65.1312 65.8559 66.1666 67.5547 68.3836 70.0091 71.1548 71.9586 72.2100 72.3294 73.0546 76.1981 76.8913 78.4952 79.8016 82.9490 87.1789 88.7533 89.0743 270.4258 687.6188 688.1618 691.4804 694.1156 697.0970 697.3119 890.1340 890.4349 898.5406 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 0.716988 -0.400841 -0.416861 -0.401036 -0.770804 0.521439 0.542329 0.488147 0.491919 0.490662 -0.855430 0.517415 -0.879250 0.521514 0.520723 0.519931 -0.852986 0.492168 -0.857598 0.492322 -0.861259 0.485686 0.494825 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 4.2830 9.4008 9.4169 9.4010 8.7708 0.4786 0.4577 0.5119 0.5081 0.5093 8.8554 0.4826 8.8793 0.4785 0.4793 0.4801 8.8530 0.5078 8.8576 0.5077 8.8613 0.5143 0.5052 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7170 -0.4008 -0.4169 -0.4010 -0.7708 0.5214 0.5423 0.4881 0.4919 0.4907 -0.8554 0.5174 -0.8793 0.5215 0.5207 0.5199 -0.8530 0.4922 -0.8576 0.4923 -0.8613 0.4857 0.4948 3.6335 1.0054 0.9928 1.0003 1.8780 0.7499 0.7206 0.7579 0.7433 0.7451 1.7548 0.7218 1.7207 0.7531 0.7499 0.7524 1.7359 0.7430 1.7299 0.7432 1.7260 0.7654 0.7370 3.6335 1.0054 0.9928 1.0003 1.8780 0.7499 0.7206 0.7579 0.7433 0.7451 1.7548 0.7218 1.7207 0.7531 0.7499 0.7524 1.7359 0.7430 1.7299 0.7432 1.7260 0.7654 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 0.9443 0.8373 0.9197 0.8578 0.1159 0.2517 0.7271 0.6271 0.4632 0.7274 0.7435 0.7454 0.7198 0.5159 0.5185 0.5170 0.2332 0.2337 0.2367 0.7434 0.7437 0.7194 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007537097 -782.100660226182 -2.90963 2.38052 -0.52910 3.12430 -1.78140 1.34290 4.39822 -4.27726 0.12096 1.44843 3.68162 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:.4609,-.1505,-.6165;.2052,-1.5143,-.7807;-.5933,.5676,-1.242;.5021,.1596,.7432;1.7436,.2522,-1.1923;-2.1358,.7923,-.4292;2.8753,-.3704,-.6799;1.8254,-3.018,.2189;-3.7945,3.4758,-.9831;-1.9697,1.3938,2.9259;3.716,-.9041,-.2878;4.0268,-.4365,.5023;-2.9144,.8784,.1626;-3.3151,1.83,.0535;3.3658,-1.8387,.0121;-2.5613,.7575,1.1346;-3.9083,3.1726,-.0748;-4.8633,3.1001,.0437;2.771,-3.1252,.3865;3.0593,-3.7939,-.247;-1.9944,.5424,2.4723;-1.0679,.3321,2.2927;1.7687,.1707,-2.1538; 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 652.1687276400 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 0.009 sec Total time needed 0.014 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4609,-.1505,-.6165;.2052,-1.5143,-.7807;-.5933,.5676,-1.242;.5021,.1596,.7432;1.7436,.2522,-1.1923;-2.1358,.7923,-.4292;2.8753,-.3704,-.6799;1.8254,-3.018,.2189;-3.7945,3.4758,-.9831;-1.9697,1.3938,2.9259;3.716,-.9041,-.2878;4.0268,-.4365,.5023;-2.9144,.8784,.1626;-3.3151,1.83,.0535;3.3658,-1.8387,.0121;-2.5613,.7575,1.1346;-3.9083,3.1726,-.0748;-4.8633,3.1001,.0437;2.771,-3.1252,.3865;3.0593,-3.7939,-.247;-1.9944,.5424,2.4723;-1.0679,.3321,2.2927;1.7687,.1707,-2.1538; 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 1614 GEPOL Volume 1055.3149 GEPOL Surface-area 790.1170 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16440587 652.16872764 -1434.33313351 -2370.19853195 935.86539844 -0.14424190 -1559.38951663 777.22511076 2.00635504 45.999985094635 45.999985094635 91.999970189270 -49.260554616307 -4.187050162666 -53.447604778973 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 -681.9734 -681.7228 -681.6198 -532.0771 -532.0712 -531.2301 -531.2093 -531.1966 -530.6849 -192.2053 -35.7522 -34.5270 -34.3513 -32.4978 -32.4611 -31.1822 -31.1095 -30.9849 -30.4049 -17.9466 -17.7051 -17.6372 -17.5116 -17.3912 -16.7390 -16.7061 -16.6782 -16.1351 -15.3514 -15.2323 -13.9482 -13.7780 -13.2221 -13.1552 -12.9954 -12.8535 -12.7013 -12.5453 -12.2319 -12.1274 -11.6597 -11.4589 -11.1551 -11.0343 -10.9115 -10.5319 3.0347 3.3075 3.8866 4.2773 4.6986 5.3731 5.7447 5.9769 5.9905 7.4826 7.8859 8.2598 8.5724 9.3603 9.5343 9.8270 10.1995 12.5608 12.9277 13.0196 14.8139 20.5787 21.4589 21.8512 22.4355 23.2238 23.4006 23.5926 23.9754 24.1660 24.4670 25.3101 25.9090 25.9965 26.1189 26.4634 26.6745 27.4703 27.9358 28.4568 28.6230 29.5633 29.6754 30.5527 30.8337 31.0558 31.4688 31.7105 31.7885 31.9588 32.0953 32.4792 32.6466 33.1301 33.3996 33.8113 34.1255 34.7818 35.2327 35.5570 35.8722 36.5397 36.9781 37.6809 39.0296 39.6104 39.8333 41.1565 42.6598 44.6835 45.8300 46.0470 46.2721 46.3135 46.5257 46.7138 47.2732 47.3903 47.4439 47.5548 47.6597 47.6846 48.0210 48.2286 48.6315 48.8092 48.8941 49.0087 49.2162 49.7128 50.0614 50.4637 51.1382 51.8488 51.9207 53.0147 53.5740 56.3839 62.0823 64.6759 64.7617 65.1081 65.8472 66.1691 67.5471 68.3939 70.0671 71.2323 71.9593 72.2140 72.3284 73.0439 76.2087 76.9227 78.4979 79.8288 82.9366 87.1774 88.7569 89.0710 270.4270 687.6133 688.1384 691.4610 694.1068 697.1087 697.3245 890.1412 890.4404 898.5410 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 0.716562 -0.400127 -0.417276 -0.401107 -0.770909 0.521795 0.542427 0.488149 0.491910 0.490777 -0.855504 0.517350 -0.880203 0.521497 0.520649 0.520052 -0.853096 0.492031 -0.857319 0.492309 -0.860646 0.485705 0.494974 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 9.4001 9.4173 9.4011 8.7709 0.4782 0.4576 0.5119 0.5081 0.5092 8.8555 0.4826 8.8802 0.4785 0.4794 0.4799 8.8531 0.5080 8.8573 0.5077 8.8606 0.5143 0.5050 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7166 -0.4001 -0.4173 -0.4011 -0.7709 0.5218 0.5424 0.4881 0.4919 0.4908 -0.8555 0.5174 -0.8802 0.5215 0.5206 0.5201 -0.8531 0.4920 -0.8573 0.4923 -0.8606 0.4857 0.4950 3.6342 1.0061 0.9924 0.9999 1.8779 0.7497 0.7204 0.7573 0.7433 0.7450 1.7546 0.7218 1.7192 0.7532 0.7501 0.7523 1.7357 0.7432 1.7300 0.7432 1.7268 0.7649 0.7368 3.6342 1.0061 0.9924 0.9999 1.8779 0.7497 0.7204 0.7573 0.7433 0.7450 1.7546 0.7218 1.7192 0.7532 0.7501 0.7523 1.7357 0.7432 1.7300 0.7432 1.7268 0.7649 0.7368 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9466 0.8353 0.9210 0.8572 0.1174 0.2522 0.7270 0.6254 0.4624 0.7284 0.7436 0.7453 0.7199 0.5166 0.5189 0.5167 0.2330 0.2332 0.2367 0.7434 0.7437 0.7207 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007524496 -782.100670091050 -2.82723 2.33743 -0.48979 3.15661 -1.81701 1.33960 4.43491 -4.29772 0.13718 1.43291 3.64217 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:.4609,-.1505,-.6165;.2052,-1.5143,-.7807;-.5933,.5676,-1.242;.5021,.1596,.7432;1.7436,.2522,-1.1923;-2.1358,.7923,-.4292;2.8753,-.3704,-.6799;1.8254,-3.018,.2189;-3.7945,3.4758,-.9831;-1.9697,1.3938,2.9259;3.716,-.9041,-.2878;4.0268,-.4365,.5023;-2.9144,.8784,.1626;-3.3151,1.83,.0535;3.3658,-1.8387,.0121;-2.5613,.7575,1.1346;-3.9083,3.1726,-.0748;-4.8633,3.1001,.0437;2.771,-3.1252,.3865;3.0593,-3.7939,-.247;-1.9944,.5424,2.4723;-1.0679,.3321,2.2927;1.7687,.1707,-2.1538; 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 652.1687276400 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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:.4609,-.1505,-.6165;.2052,-1.5143,-.7807;-.5933,.5676,-1.242;.5021,.1596,.7432;1.7436,.2522,-1.1923;-2.1358,.7923,-.4292;2.8753,-.3704,-.6799;1.8254,-3.018,.2189;-3.7945,3.4758,-.9831;-1.9697,1.3938,2.9259;3.716,-.9041,-.2878;4.0268,-.4365,.5023;-2.9144,.8784,.1626;-3.3151,1.83,.0535;3.3658,-1.8387,.0121;-2.5613,.7575,1.1346;-3.9083,3.1726,-.0748;-4.8633,3.1001,.0437;2.771,-3.1252,.3865;3.0593,-3.7939,-.247;-1.9944,.5424,2.4723;-1.0679,.3321,2.2927;1.7687,.1707,-2.1538; 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 1614 GEPOL Volume 1055.3149 GEPOL Surface-area 790.1170 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16441808 652.16872764 -1434.33314572 -2370.19893627 935.86579055 -0.14424127 -1559.39017791 777.22575983 2.00635421 45.999985097258 45.999985097258 91.999970194517 -49.260573977740 -4.187050732448 -53.447624710188 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 -681.9717 -681.7292 -681.6224 -532.0786 -532.0647 -531.2316 -531.2097 -531.2002 -530.6820 -192.2056 -35.7530 -34.5278 -34.3528 -32.4955 -32.4614 -31.1829 -31.1099 -30.9855 -30.4043 -17.9457 -17.7037 -17.6372 -17.5112 -17.3913 -16.7393 -16.7061 -16.6794 -16.1353 -15.3520 -15.2334 -13.9481 -13.7772 -13.2222 -13.1564 -12.9959 -12.8547 -12.7016 -12.5441 -12.2326 -12.1290 -11.6608 -11.4587 -11.1551 -11.0350 -10.9119 -10.5316 3.0346 3.3074 3.8864 4.2772 4.6985 5.3735 5.7445 5.9765 5.9905 7.4824 7.8861 8.2599 8.5722 9.3605 9.5346 9.8281 10.1993 12.5607 12.9270 13.0193 14.8135 20.5792 21.4591 21.8511 22.4356 23.2243 23.4012 23.5926 23.9753 24.1657 24.4673 25.3100 25.9089 25.9953 26.1192 26.4635 26.6744 27.4699 27.9357 28.4567 28.6232 29.5631 29.6751 30.5520 30.8342 31.0556 31.4686 31.7100 31.7881 31.9586 32.0954 32.4789 32.6463 33.1297 33.3990 33.8105 34.1255 34.7821 35.2322 35.5571 35.8722 36.5391 36.9778 37.6809 39.0291 39.6101 39.8328 41.1560 42.6604 44.6830 45.8307 46.0471 46.2733 46.3140 46.5256 46.7139 47.2729 47.3904 47.4427 47.5545 47.6592 47.6845 48.0206 48.2285 48.6318 48.8082 48.8937 49.0083 49.2159 49.7134 50.0620 50.4639 51.1381 51.8484 51.9202 53.0149 53.5744 56.3834 62.0823 64.6757 64.7616 65.1072 65.8465 66.1690 67.5465 68.3938 70.0673 71.2330 71.9594 72.2136 72.3278 73.0439 76.2088 76.9242 78.4992 79.8289 82.9366 87.1769 88.7559 89.0705 270.4265 687.6133 688.1376 691.4591 694.1079 697.1118 697.3252 890.1385 890.4394 898.5383 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 0.716602 -0.400133 -0.417267 -0.401166 -0.770846 0.521790 0.542441 0.488124 0.491901 0.490801 -0.855543 0.517354 -0.880124 0.521474 0.520667 0.520011 -0.853119 0.492031 -0.857329 0.492329 -0.860684 0.485729 0.494955 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 9.4001 9.4173 9.4012 8.7708 0.4782 0.4576 0.5119 0.5081 0.5092 8.8555 0.4826 8.8801 0.4785 0.4793 0.4800 8.8531 0.5080 8.8573 0.5077 8.8607 0.5143 0.5050 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7166 -0.4001 -0.4173 -0.4012 -0.7708 0.5218 0.5424 0.4881 0.4919 0.4908 -0.8555 0.5174 -0.8801 0.5215 0.5207 0.5200 -0.8531 0.4920 -0.8573 0.4923 -0.8607 0.4857 0.4950 3.6341 1.0061 0.9924 0.9998 1.8780 0.7497 0.7204 0.7573 0.7434 0.7450 1.7545 0.7218 1.7193 0.7533 0.7500 0.7523 1.7357 0.7432 1.7300 0.7432 1.7267 0.7648 0.7368 3.6341 1.0061 0.9924 0.9998 1.8780 0.7497 0.7204 0.7573 0.7434 0.7450 1.7545 0.7218 1.7193 0.7533 0.7500 0.7523 1.7357 0.7432 1.7300 0.7432 1.7267 0.7648 0.7368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9467 0.8353 0.9210 0.8572 0.1175 0.2523 0.7270 0.6253 0.4623 0.7284 0.7436 0.7452 0.7198 0.5166 0.5189 0.5168 0.2329 0.2331 0.2367 0.7434 0.7437 0.7207 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007524496 -782.100682298724 -2.82723 2.33754 -0.48968 3.15661 -1.81716 1.33945 4.43491 -4.29789 0.13701 1.43272 3.64168