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:-.3657,-.5413,-.2399;-.969,-.2128,-1.4593;1.0042,-.8025,-.4907;-.4888,.5367,.6428;-.9752,-1.7025,.4029;-2.3519,-1.6925,.6863;2.2645,.4693,-.642;5.3966,.8706,1.0308;1.3495,3.4675,.6674;-3.2809,.2316,-1.2941;2.8947,1.2065,-.5076;2.4144,1.8549,.1563;-3.404,-1.6697,.8355;-3.7707,-.9792,.1526;3.7448,.7979,-.0433;-3.5819,-1.3341,1.7277;1.6193,2.6455,1.0925;.808,2.1232,1.1678;4.8884,.1929,.5761;5.478,-.1364,-.1172;-4.1333,-.0022,-.9006;-4.6009,-.4846,-1.5936;-.7892,-2.5289,-.0602; 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 651.4182649643 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 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:-.3657,-.5413,-.2399;-.969,-.2128,-1.4593;1.0042,-.8025,-.4907;-.4888,.5367,.6428;-.9752,-1.7025,.4029;-2.3519,-1.6925,.6863;2.2645,.4693,-.642;5.3966,.8706,1.0308;1.3495,3.4675,.6674;-3.2809,.2316,-1.2941;2.8947,1.2065,-.5076;2.4144,1.8549,.1563;-3.404,-1.6697,.8355;-3.7707,-.9792,.1526;3.7448,.7979,-.0433;-3.5819,-1.3341,1.7277;1.6193,2.6455,1.0925;.808,2.1232,1.1678;4.8884,.1929,.5761;5.478,-.1364,-.1172;-4.1333,-.0022,-.9006;-4.6009,-.4846,-1.5936;-.7892,-2.5289,-.0602; 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 1617 GEPOL Volume 1047.6710 GEPOL Surface-area 777.7317 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16437072 651.41826496 -1433.58263568 -2368.85553242 935.27289674 -0.14267296 -1559.38949175 777.22512103 2.00635498 45.999994087368 45.999994087368 91.999988174735 -49.260019468404 -4.187222537284 -53.447242005688 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 -681.9327 -681.7522 -681.6345 -532.1642 -532.0005 -531.2939 -531.2086 -531.1874 -530.6472 -192.2029 -35.7443 -34.5168 -34.3486 -32.5505 -32.4554 -31.2532 -31.0812 -30.9939 -30.3774 -17.9075 -17.7142 -17.6545 -17.4619 -17.3389 -16.7819 -16.7191 -16.6987 -16.1299 -15.3491 -15.2485 -13.9758 -13.9080 -13.2211 -13.1687 -13.0086 -12.8702 -12.7171 -12.3984 -12.2264 -12.1358 -11.6591 -11.4522 -11.2485 -11.0257 -10.9113 -10.5071 3.0470 3.3234 3.8729 4.2909 4.6871 5.3257 5.7869 5.9500 6.0191 7.5726 7.9274 8.3207 8.4358 9.2443 9.5342 9.9129 10.1485 12.5981 12.8825 13.1994 14.7961 20.3414 21.3757 22.0451 22.4421 22.6068 23.3597 23.9210 24.1096 24.5228 24.7598 24.9223 25.8260 25.8786 26.0460 26.3339 26.5588 27.3860 28.0001 28.1929 28.8750 29.6265 29.8003 30.6744 30.9161 31.1172 31.4169 31.5604 31.8541 32.1154 32.2695 32.5025 32.5799 33.0409 33.3983 33.9138 34.4108 34.5856 35.2427 35.6317 35.7871 36.6135 37.0318 37.4233 38.9785 39.7463 40.3464 41.2935 42.9368 44.5455 45.8239 46.0667 46.2700 46.3770 46.4830 46.6544 47.2438 47.3283 47.4272 47.5406 47.5902 47.6560 48.0169 48.1724 48.6196 48.7150 48.9348 49.1321 49.2631 49.5678 49.9411 50.4913 51.1275 51.7874 51.8998 52.8782 53.5098 56.2924 62.1331 64.6375 64.7654 65.3089 65.7366 66.1328 67.7642 68.4023 69.6553 70.8086 71.8697 72.1306 72.3720 73.0471 75.7396 77.1105 78.6851 79.6775 82.9617 87.1144 88.7547 89.0882 270.4271 687.6885 688.2022 691.6221 693.9563 696.9855 697.2044 890.0704 890.4724 898.3852 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 0.718213 -0.401747 -0.415681 -0.402285 -0.769380 0.541518 0.516949 0.494450 0.491252 0.487156 -0.879526 0.518040 -0.851021 0.519841 0.522204 0.519769 -0.863973 0.484741 -0.850917 0.494949 -0.859672 0.491218 0.493901 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 4.2818 9.4017 9.4157 9.4023 8.7694 0.4585 0.4831 0.5056 0.5087 0.5128 8.8795 0.4820 8.8510 0.4802 0.4778 0.4802 8.8640 0.5153 8.8509 0.5051 8.8597 0.5088 0.5061 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 0.7182 -0.4017 -0.4157 -0.4023 -0.7694 0.5415 0.5169 0.4944 0.4913 0.4872 -0.8795 0.5180 -0.8510 0.5198 0.5222 0.5198 -0.8640 0.4847 -0.8509 0.4949 -0.8597 0.4912 0.4939 3.6305 1.0043 0.9933 1.0004 1.8787 0.7224 0.7530 0.7410 0.7446 0.7601 1.7219 0.7536 1.7616 0.7519 0.7484 0.7197 1.7232 0.7699 1.7403 0.7407 1.7266 0.7443 0.7376 3.6305 1.0043 0.9933 1.0004 1.8787 0.7224 0.7530 0.7410 0.7446 0.7601 1.7219 0.7536 1.7616 0.7519 0.7484 0.7197 1.7232 0.7699 1.7403 0.7407 1.7266 0.7443 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9389 0.8456 0.9108 0.8645 0.1081 0.2457 0.7277 0.4712 0.6393 0.7411 0.7451 0.7251 0.5166 0.5073 0.2387 0.5212 0.7176 0.2310 0.2413 0.7127 0.7408 0.7448 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 13 20 14 18 16 17 18 19 20 21 -0.007501548 -782.099988973275 3.36343 -2.45882 0.90461 3.43347 -2.86082 0.57265 3.21835 -2.98523 0.23312 1.09572 2.78509 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:-.3656,-.5446,-.2442;-.9679,-.224,-1.4661;1.0056,-.8024,-.4926;-.4953,.5364,.6335;-.9726,-1.7063,.4015;-2.3468,-1.6902,.6859;2.2594,.4627,-.634;5.4063,.8769,1.0291;1.3521,3.4695,.6639;-3.2978,.2423,-1.2946;2.8913,1.1994,-.5024;2.4134,1.8523,.1569;-3.3998,-1.6678,.8348;-3.7703,-.9829,.1478;3.7421,.7939,-.0396;-3.5772,-1.3276,1.7252;1.6245,2.6503,1.0946;.8118,2.1331,1.1821;4.8952,.1948,.5771;5.4805,-.1343,-.1171;-4.1434,-.0056,-.8972;-4.6103,-.4831,-1.5939;-.7844,-2.5328,-.0602; 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 651.1224843860 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 2.046e-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 0.013 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:-.3656,-.5446,-.2442;-.9679,-.224,-1.4661;1.0056,-.8024,-.4926;-.4953,.5364,.6335;-.9726,-1.7063,.4015;-2.3468,-1.6902,.6859;2.2594,.4627,-.634;5.4063,.8769,1.0291;1.3521,3.4695,.6639;-3.2978,.2423,-1.2946;2.8913,1.1994,-.5024;2.4134,1.8523,.1569;-3.3998,-1.6678,.8348;-3.7703,-.9829,.1478;3.7421,.7939,-.0396;-3.5772,-1.3276,1.7252;1.6245,2.6503,1.0946;.8118,2.1331,1.1821;4.8952,.1948,.5771;5.4805,-.1343,-.1171;-4.1434,-.0056,-.8972;-4.6103,-.4831,-1.5939;-.7844,-2.5328,-.0602; 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 1616 GEPOL Volume 1048.1124 GEPOL Surface-area 778.7284 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16434075 651.12248439 -1433.28682514 -2368.27992151 934.99309637 -0.14249042 -1559.39011853 777.22577778 2.00635409 45.999995419440 45.999995419440 91.999990838879 -49.260127106369 -4.187173566927 -53.447300673296 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 -681.9419 -681.7454 -681.6229 -532.1533 -532.0026 -531.2928 -531.2093 -531.1962 -530.6503 -192.2026 -35.7433 -34.5211 -34.3394 -32.5397 -32.4591 -31.2417 -31.0920 -30.9931 -30.3788 -17.9072 -17.7124 -17.6622 -17.4712 -17.3386 -16.7687 -16.7173 -16.6946 -16.1292 -15.3463 -15.2445 -13.9722 -13.9087 -13.2261 -13.1663 -13.0064 -12.8680 -12.7103 -12.3986 -12.2236 -12.1334 -11.6551 -11.4524 -11.2441 -11.0292 -10.9126 -10.5078 3.0472 3.3207 3.8648 4.2884 4.6897 5.3366 5.7776 5.9458 6.0002 7.5722 7.9254 8.3198 8.4154 9.2635 9.5401 9.9087 10.1647 12.5781 12.8865 13.1878 14.7976 20.3552 21.3873 22.0249 22.4232 22.6141 23.3621 23.9117 24.0906 24.5039 24.7477 24.9196 25.8383 25.8906 26.0432 26.3305 26.5703 27.3997 27.9925 28.1970 28.8420 29.6151 29.7767 30.6519 30.9164 31.1138 31.4227 31.5654 31.8569 32.1074 32.2565 32.4895 32.5916 33.0505 33.3848 33.9175 34.4236 34.6067 35.2500 35.6353 35.7879 36.6225 37.0346 37.4354 38.9674 39.6762 40.2713 41.2791 42.8892 44.5574 45.8135 46.0718 46.2723 46.3749 46.4884 46.6482 47.2526 47.3095 47.4197 47.5424 47.5997 47.6526 48.0047 48.1683 48.6111 48.7282 48.9377 49.1220 49.2542 49.5835 49.9441 50.5054 51.1172 51.7943 51.8821 52.8703 53.5202 56.3090 62.1068 64.6514 64.7422 65.2639 65.7466 66.1120 67.7588 68.4093 69.7377 70.8753 71.8465 72.1291 72.3648 73.0206 75.8499 77.1403 78.6615 79.7185 82.9503 87.1031 88.7408 89.0923 270.4168 687.6657 688.1868 691.5674 693.9696 696.9933 697.2208 890.0798 890.4840 898.3925 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 0.718036 -0.401906 -0.415602 -0.402401 -0.769786 0.541889 0.517478 0.494530 0.491273 0.487403 -0.879541 0.518161 -0.851860 0.520107 0.522125 0.519472 -0.863307 0.484535 -0.851360 0.494516 -0.859078 0.491360 0.493958 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 4.2820 9.4019 9.4156 9.4024 8.7698 0.4581 0.4825 0.5055 0.5087 0.5126 8.8795 0.4818 8.8519 0.4799 0.4779 0.4805 8.8633 0.5155 8.8514 0.5055 8.8591 0.5086 0.5060 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 0.7180 -0.4019 -0.4156 -0.4024 -0.7698 0.5419 0.5175 0.4945 0.4913 0.4874 -0.8795 0.5182 -0.8519 0.5201 0.5221 0.5195 -0.8633 0.4845 -0.8514 0.4945 -0.8591 0.4914 0.4940 3.6310 1.0037 0.9937 0.9999 1.8782 0.7218 0.7528 0.7410 0.7445 0.7593 1.7220 0.7538 1.7603 0.7515 0.7488 0.7200 1.7239 0.7694 1.7396 0.7410 1.7274 0.7441 0.7376 3.6310 1.0037 0.9937 0.9999 1.8782 0.7218 0.7528 0.7410 0.7445 0.7593 1.7220 0.7538 1.7603 0.7515 0.7488 0.7200 1.7239 0.7694 1.7396 0.7410 1.7274 0.7441 0.7376 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9402 0.8442 0.9126 0.8634 0.1097 0.2462 0.7277 0.4700 0.6373 0.7411 0.7451 0.7262 0.5174 0.5085 0.2380 0.5206 0.7178 0.2312 0.2404 0.7147 0.7411 0.7447 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 13 20 14 18 16 17 18 19 20 21 -0.007491817 -782.100147058043 3.36536 -2.47125 0.89411 3.48160 -2.87208 0.60951 3.26210 -3.02654 0.23556 1.10744 2.81489 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:-.3654,-.5561,-.266;-.9629,-.2699,-1.4988;1.0106,-.8046,-.5021;-.5148,.5405,.5874;-.9627,-1.7163,.3962;-2.3291,-1.6938,.6767;2.2398,.4341,-.595;5.4358,.8993,1.0192;1.3637,3.4794,.6493;-3.367,.2831,-1.3;2.8762,1.1722,-.4782;2.413,1.8357,.1747;-3.3848,-1.6581,.8294;-3.7626,-.9772,.1403;3.7363,.7804,-.032;-3.5529,-1.311,1.7188;1.6428,2.6739,1.1054;.8253,2.1734,1.2345;4.9207,.2024,.5817;5.4948,-.1266,-.1164;-4.1884,-.0171,-.887;-4.6506,-.4881,-1.5908;-.767,-2.5457,-.0568; 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 649.8129496511 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 2.048e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:-.3654,-.5561,-.266;-.9629,-.2699,-1.4988;1.0106,-.8046,-.5021;-.5148,.5405,.5874;-.9627,-1.7163,.3962;-2.3291,-1.6938,.6767;2.2398,.4341,-.595;5.4358,.8993,1.0192;1.3637,3.4794,.6493;-3.367,.2831,-1.3;2.8762,1.1722,-.4782;2.413,1.8357,.1747;-3.3848,-1.6581,.8294;-3.7626,-.9772,.1403;3.7363,.7804,-.032;-3.5529,-1.311,1.7188;1.6428,2.6739,1.1054;.8253,2.1734,1.2345;4.9207,.2024,.5817;5.4948,-.1266,-.1164;-4.1884,-.0171,-.887;-4.6506,-.4881,-1.5908;-.767,-2.5457,-.0568; 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 1620 GEPOL Volume 1050.8739 GEPOL Surface-area 784.3354 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16389201 649.81294965 -1431.97684167 -2365.71163266 933.73479099 -0.14208263 -1559.38066115 777.21676913 2.00636518 45.999988666802 45.999988666802 91.999977333605 -49.259385505156 -4.186897390259 -53.446282895415 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 -681.9870 -681.7231 -681.5841 -532.1017 -532.0309 -531.2591 -531.2293 -531.1984 -530.6650 -192.2089 -35.7457 -34.5388 -34.3123 -32.4911 -32.4756 -31.1965 -31.1090 -30.9776 -30.3861 -17.9283 -17.6998 -17.6742 -17.4963 -17.3363 -16.7215 -16.7001 -16.6610 -16.1282 -15.3399 -15.2336 -13.9624 -13.8980 -13.2358 -13.1546 -12.9999 -12.8617 -12.6859 -12.4034 -12.2201 -12.1256 -11.6446 -11.4501 -11.2221 -11.0396 -10.9074 -10.5137 3.0426 3.3091 3.8407 4.2699 4.6995 5.3782 5.7312 5.9329 5.9485 7.5661 7.9075 8.2818 8.3360 9.3602 9.5745 9.8842 10.1481 12.5046 12.9044 13.1261 14.7868 20.4092 21.4445 21.9500 22.3790 22.6621 23.3669 23.8640 24.0253 24.4608 24.7052 24.9093 25.8644 25.9212 26.0340 26.3438 26.5829 27.4143 27.9500 28.2142 28.7392 29.5793 29.7267 30.5840 30.9322 31.1298 31.4327 31.5801 31.8505 32.0976 32.2298 32.4619 32.6392 33.0863 33.3286 33.9147 34.4707 34.6982 35.2590 35.6443 35.7952 36.6322 37.0493 37.4738 38.7685 39.4067 40.0066 41.1782 42.7400 44.5944 45.7727 46.0860 46.2822 46.3612 46.5131 46.6349 47.2386 47.3012 47.4233 47.5495 47.6403 47.6663 47.9534 48.1571 48.5951 48.7379 48.9306 49.0834 49.2060 49.6162 49.9599 50.5277 51.0852 51.8031 51.8464 52.8553 53.5620 56.3436 61.9987 64.6434 64.6733 65.0941 65.7625 66.0493 67.7289 68.4572 69.9954 71.1832 71.8268 72.0956 72.2951 72.9623 76.1802 77.2875 78.5236 79.8659 82.9109 87.0564 88.6964 89.0679 270.3770 687.6129 688.0913 691.3877 694.0516 697.0028 697.2907 890.1149 890.4985 898.3878 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 0.717705 -0.402048 -0.415826 -0.402219 -0.771136 0.542458 0.519642 0.493738 0.491014 0.488715 -0.880342 0.518640 -0.854569 0.521317 0.521801 0.518194 -0.860889 0.483994 -0.852263 0.493157 -0.857402 0.491943 0.494377 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 4.2823 9.4020 9.4158 9.4022 8.7711 0.4575 0.4804 0.5063 0.5090 0.5113 8.8803 0.4814 8.8546 0.4787 0.4782 0.4818 8.8609 0.5160 8.8523 0.5068 8.8574 0.5081 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 0.7177 -0.4020 -0.4158 -0.4022 -0.7711 0.5425 0.5196 0.4937 0.4910 0.4887 -0.8803 0.5186 -0.8546 0.5213 0.5218 0.5182 -0.8609 0.4840 -0.8523 0.4932 -0.8574 0.4919 0.4944 3.6323 1.0022 0.9943 0.9990 1.8767 0.7205 0.7516 0.7419 0.7446 0.7557 1.7211 0.7541 1.7560 0.7496 0.7507 0.7212 1.7263 0.7672 1.7377 0.7420 1.7297 0.7435 0.7373 3.6323 1.0022 0.9943 0.9990 1.8767 0.7205 0.7516 0.7419 0.7446 0.7557 1.7211 0.7541 1.7560 0.7496 0.7507 0.7212 1.7263 0.7672 1.7377 0.7420 1.7297 0.7435 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 0.9459 0.8375 0.9199 0.8592 0.1167 0.2489 0.7276 0.4661 0.6289 0.7420 0.7453 0.7298 0.5203 0.5134 0.2350 0.5181 0.7190 0.2312 0.2372 0.7215 0.7421 0.7441 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 13 20 14 18 16 17 18 19 20 21 -0.007451845 -782.100382943369 3.37675 -2.50666 0.87009 3.64069 -2.92903 0.71166 3.48720 -3.21830 0.26891 1.15578 2.93775 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:-.3641,-.5718,-.2995;-.9584,-.332,-1.5436;1.0179,-.8129,-.5201;-.5303,.5472,.5193;-.9492,-1.725,.3909;-2.3062,-1.6846,.6653;2.2174,.4001,-.5461;5.4673,.9216,1.0059;1.3834,3.4948,.6376;-3.4515,.3309,-1.3033;2.8609,1.1379,-.4456;2.4084,1.8236,.187;-3.3649,-1.6497,.8233;-3.7634,-.9871,.1239;3.7211,.762,-.0008;-3.5268,-1.2879,1.708;1.6695,2.7057,1.1199;.8473,2.2253,1.2997;4.953,.2101,.5884;5.5143,-.1126,-.1227;-4.2428,-.0283,-.8707;-4.7029,-.4963,-1.5781;-.7492,-2.5612,-.0482; 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 647.9857879147 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 2.023e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3641,-.5718,-.2995;-.9584,-.332,-1.5436;1.0179,-.8129,-.5201;-.5303,.5472,.5193;-.9492,-1.725,.3909;-2.3062,-1.6846,.6653;2.2174,.4001,-.5461;5.4673,.9216,1.0059;1.3834,3.4948,.6376;-3.4515,.3309,-1.3033;2.8609,1.1379,-.4456;2.4084,1.8236,.187;-3.3649,-1.6497,.8233;-3.7634,-.9871,.1239;3.7211,.762,-.0008;-3.5268,-1.2879,1.708;1.6695,2.7057,1.1199;.8473,2.2253,1.2997;4.953,.2101,.5884;5.5143,-.1126,-.1227;-4.2428,-.0283,-.8707;-4.7029,-.4963,-1.5781;-.7492,-2.5612,-.0482; 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 1630 GEPOL Volume 1054.3820 GEPOL Surface-area 792.3057 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16317278 647.98578791 -1430.14896070 -2362.11962201 931.97066131 -0.14195278 -1559.35755226 777.19437948 2.00639324 45.999989029399 45.999989029399 91.999978058799 -49.256915001910 -4.186448280643 -53.443363282552 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 -682.0342 -681.7042 -681.5611 -532.0614 -532.0492 -531.2548 -531.2167 -531.2006 -530.6857 -192.2227 -35.7526 -34.5568 -34.2955 -32.4927 -32.4293 -31.1451 -31.1055 -30.9532 -30.3951 -17.9725 -17.7114 -17.6334 -17.5148 -17.3341 -16.6714 -16.6674 -16.6212 -16.1258 -15.3371 -15.2240 -13.9601 -13.8686 -13.2463 -13.1345 -12.9984 -12.8554 -12.6539 -12.4161 -12.2251 -12.1173 -11.6409 -11.4492 -11.1936 -11.0441 -10.8972 -10.5257 3.0291 3.2890 3.8179 4.2437 4.7070 5.4167 5.6787 5.8623 5.9577 7.5404 7.8747 8.1604 8.2696 9.3987 9.5995 9.8475 10.1941 12.4058 12.9303 13.0508 14.7683 20.5068 21.5411 21.8707 22.3330 22.6998 23.3699 23.8145 23.9441 24.3840 24.6642 24.9148 25.8755 25.9362 26.0105 26.3664 26.5773 27.4068 27.9084 28.2194 28.6256 29.5330 29.6442 30.5390 30.9521 31.1859 31.4542 31.6014 31.8409 32.0738 32.2280 32.4217 32.6853 33.1115 33.2711 33.8639 34.5221 34.7823 35.2624 35.6415 35.8177 36.5902 37.0252 37.5315 38.3622 39.1080 39.7701 41.0166 42.6220 44.6288 45.7480 46.0893 46.2799 46.3653 46.5166 46.6098 47.2101 47.3380 47.4293 47.5772 47.6781 47.6958 47.9022 48.1366 48.5493 48.7271 48.8910 49.0304 49.1800 49.6589 49.9697 50.5345 51.0721 51.7560 51.8847 52.8155 53.6115 56.3544 61.8706 64.5856 64.6069 64.9461 65.7513 66.0062 67.6668 68.4544 70.1904 71.5312 71.8089 72.0547 72.2655 72.9042 76.4434 77.4286 78.3000 79.9734 82.8305 87.0048 88.6662 88.9978 270.3069 687.5510 688.0015 691.1824 694.0736 696.9838 697.3980 890.1635 890.4846 898.3743 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 0.718215 -0.402015 -0.416693 -0.402044 -0.772641 0.543669 0.521759 0.492437 0.490688 0.490110 -0.880719 0.518951 -0.857848 0.522041 0.521446 0.516866 -0.858419 0.483936 -0.853428 0.491776 -0.855564 0.492423 0.495055 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2818 9.4020 9.4167 9.4020 8.7726 0.4563 0.4782 0.5076 0.5093 0.5099 8.8807 0.4810 8.8578 0.4780 0.4786 0.4831 8.8584 0.5161 8.8534 0.5082 8.8556 0.5076 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7182 -0.4020 -0.4167 -0.4020 -0.7726 0.5437 0.5218 0.4924 0.4907 0.4901 -0.8807 0.5190 -0.8578 0.5220 0.5214 0.5169 -0.8584 0.4839 -0.8534 0.4918 -0.8556 0.4924 0.4951 3.6327 1.0012 0.9939 0.9980 1.8751 0.7183 0.7504 0.7431 0.7446 0.7520 1.7208 0.7548 1.7507 0.7485 0.7526 0.7224 1.7290 0.7641 1.7349 0.7432 1.7325 0.7429 0.7369 3.6327 1.0012 0.9939 0.9980 1.8751 0.7183 0.7504 0.7431 0.7446 0.7520 1.7208 0.7548 1.7507 0.7485 0.7526 0.7224 1.7290 0.7641 1.7349 0.7432 1.7325 0.7429 0.7369 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9519 0.8292 0.9279 0.8546 0.1243 0.2521 0.7272 0.4607 0.6197 0.7433 0.7454 0.7332 0.5232 0.5196 0.2324 0.5158 0.7202 0.2319 0.2324 0.7284 0.7434 0.7435 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 13 20 14 18 16 17 18 19 20 21 -0.007400262 -782.100403130577 3.34678 -2.55424 0.79253 3.86087 -3.01624 0.84462 3.82335 -3.49659 0.32676 1.20344 3.05890 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:-.3649,-.5764,-.3105;-.961,-.3467,-1.5541;1.0181,-.8184,-.5296;-.5286,.5471,.4999;-.9482,-1.7245,.3893;-2.3052,-1.6844,.6583;2.2142,.3966,-.533;5.4656,.921,1.007;1.3934,3.5004,.6379;-3.464,.3239,-1.302;2.8573,1.1359,-.4366;2.4115,1.8198,.2021;-3.364,-1.6451,.8196;-3.7639,-.9765,.1272;3.7233,.7623,-.0027;-3.5216,-1.2877,1.7065;1.6754,2.7149,1.1256;.8539,2.2388,1.3055;4.9562,.2113,.5888;5.5198,-.1068,-.1247;-4.2529,-.0258,-.8703;-4.7137,-.506,-1.569;-.7501,-2.5637,-.0449; 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 647.7181695324 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 2.022e-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:-.3649,-.5764,-.3105;-.961,-.3467,-1.5541;1.0181,-.8184,-.5296;-.5286,.5471,.4999;-.9482,-1.7245,.3893;-2.3052,-1.6844,.6583;2.2142,.3966,-.533;5.4656,.921,1.007;1.3934,3.5004,.6379;-3.464,.3239,-1.302;2.8573,1.1359,-.4366;2.4115,1.8198,.2021;-3.364,-1.6451,.8196;-3.7639,-.9765,.1272;3.7233,.7623,-.0027;-3.5216,-1.2877,1.7065;1.6754,2.7149,1.1256;.8539,2.2388,1.3055;4.9562,.2113,.5888;5.5198,-.1068,-.1247;-4.2529,-.0258,-.8703;-4.7137,-.506,-1.569;-.7501,-2.5637,-.0449; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1633 GEPOL Volume 1054.2245 GEPOL Surface-area 793.4039 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16319849 647.71816953 -1429.88136802 -2361.56092135 931.67955334 -0.14227531 -1559.38020285 777.21700437 2.00636398 45.999990258702 45.999990258702 91.999980517405 -49.260121632837 -4.186691786332 -53.446813419170 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 -682.0298 -681.6975 -681.5634 -532.0657 -532.0442 -531.2323 -531.2061 -531.1837 -530.6889 -192.2128 -35.7543 -34.5529 -34.3038 -32.4968 -32.4295 -31.1587 -31.1321 -30.9688 -30.3995 -17.9749 -17.7148 -17.6244 -17.5177 -17.3372 -16.7175 -16.6770 -16.6445 -16.1284 -15.3399 -15.2250 -13.9532 -13.8671 -13.2425 -13.1332 -13.0014 -12.8568 -12.6571 -12.4201 -12.2271 -12.1128 -11.6405 -11.4494 -11.1949 -11.0464 -10.8996 -10.5281 3.0412 3.2983 3.8302 4.2540 4.7122 5.4213 5.6897 5.8741 5.9695 7.5435 7.8731 8.1679 8.2809 9.4167 9.6106 9.8459 10.1960 12.4039 12.9684 13.0499 14.8006 20.5188 21.5612 21.8736 22.3418 22.7119 23.3703 23.8192 23.9603 24.4095 24.6675 24.9114 25.8871 25.9372 26.0195 26.3910 26.5730 27.4021 27.9105 28.2146 28.6140 29.5330 29.6420 30.5486 30.9716 31.1925 31.4591 31.5906 31.8408 32.0948 32.2389 32.4350 32.6886 33.1178 33.2636 33.8572 34.5171 34.8012 35.2792 35.6511 35.8310 36.5889 37.0336 37.5317 38.3530 39.0548 39.7466 40.9888 42.6288 44.6487 45.7701 46.0949 46.2827 46.3600 46.5219 46.6165 47.2024 47.3327 47.4254 47.5686 47.6750 47.6920 47.8971 48.1464 48.5528 48.7070 48.9085 49.0430 49.1621 49.6609 49.9655 50.5326 51.0741 51.7558 51.8970 52.8163 53.6185 56.3660 61.8854 64.6279 64.6741 64.9832 65.7704 66.0206 67.6999 68.5004 70.2465 71.6016 71.8732 72.1651 72.3365 72.9141 76.4657 77.4545 78.2985 79.9829 82.8479 87.0360 88.7134 88.9942 270.3343 687.5667 688.0214 691.1839 694.1143 696.9942 697.4256 890.1933 890.4972 898.4026 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 0.716881 -0.400919 -0.417443 -0.401188 -0.772435 0.543589 0.521994 0.492040 0.490595 0.489938 -0.880956 0.519062 -0.858176 0.521902 0.521343 0.516676 -0.857699 0.483815 -0.853318 0.491797 -0.855079 0.492482 0.495095 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 4.2831 9.4009 9.4174 9.4012 8.7724 0.4564 0.4780 0.5080 0.5094 0.5101 8.8810 0.4809 8.8582 0.4781 0.4787 0.4833 8.8577 0.5162 8.8533 0.5082 8.8551 0.5075 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7169 -0.4009 -0.4174 -0.4012 -0.7724 0.5436 0.5220 0.4920 0.4906 0.4899 -0.8810 0.5191 -0.8582 0.5219 0.5213 0.5167 -0.8577 0.4838 -0.8533 0.4918 -0.8551 0.4925 0.4951 3.6345 1.0026 0.9928 0.9987 1.8755 0.7184 0.7503 0.7434 0.7447 0.7519 1.7204 0.7547 1.7500 0.7485 0.7530 0.7225 1.7297 0.7636 1.7351 0.7432 1.7331 0.7430 0.7369 3.6345 1.0026 0.9928 0.9987 1.8755 0.7184 0.7503 0.7434 0.7447 0.7519 1.7204 0.7547 1.7500 0.7485 0.7530 0.7225 1.7297 0.7636 1.7351 0.7432 1.7331 0.7430 0.7369 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9538 0.8276 0.9304 0.8541 0.1251 0.2531 0.7271 0.4598 0.6187 0.7436 0.7456 0.7336 0.5234 0.5201 0.2321 0.5156 0.7204 0.2322 0.2324 0.7298 0.7435 0.7435 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 13 20 14 18 16 17 18 19 20 21 -0.007392467 -782.100558767957 3.35462 -2.55470 0.79991 3.90041 -3.05702 0.84340 3.93832 -3.57290 0.36542 1.21849 3.09715 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:-.3658,-.5842,-.3286;-.9679,-.3686,-1.5688;1.0177,-.8292,-.5502;-.5209,.5457,.4704;-.9465,-1.7236,.3864;-2.3026,-1.6849,.6506;2.2113,.391,-.5161;5.4625,.9228,1.0079;1.4119,3.5112,.6376;-3.4916,.3371,-1.3066;2.8551,1.1305,-.4233;2.4143,1.8186,.2147;-3.3613,-1.6426,.8183;-3.7657,-.9708,.1324;3.7225,.7586,.0065;-3.5131,-1.2861,1.7065;1.6893,2.7303,1.1312;.8664,2.2635,1.3243;4.9614,.2115,.5925;5.5263,-.0976,-.127;-4.2701,-.0296,-.8689;-4.7285,-.5259,-1.5586;-.7539,-2.5678,-.0407; 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 647.0715236677 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 2.022e-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 0.016 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:-.3658,-.5842,-.3286;-.9679,-.3686,-1.5688;1.0177,-.8292,-.5502;-.5209,.5457,.4704;-.9465,-1.7236,.3864;-2.3026,-1.6849,.6506;2.2113,.391,-.5161;5.4625,.9228,1.0079;1.4119,3.5112,.6376;-3.4916,.3371,-1.3066;2.8551,1.1305,-.4233;2.4143,1.8186,.2147;-3.3613,-1.6426,.8183;-3.7657,-.9708,.1324;3.7225,.7586,.0065;-3.5131,-1.2861,1.7065;1.6893,2.7303,1.1312;.8664,2.2635,1.3243;4.9614,.2115,.5925;5.5263,-.0976,-.127;-4.2701,-.0296,-.8689;-4.7285,-.5259,-1.5586;-.7539,-2.5678,-.0407; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1631 GEPOL Volume 1054.6067 GEPOL Surface-area 796.1177 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16304363 647.07152367 -1429.23456730 -2360.29653646 931.06196916 -0.14267162 -1559.39760241 777.23455878 2.00634105 45.999990586514 45.999990586514 91.999981173027 -49.262332106608 -4.186814280771 -53.449146387379 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 -682.0110 -681.6830 -681.5624 -532.0682 -532.0405 -531.2388 -531.1976 -531.1824 -530.6873 -192.1893 -35.7514 -34.5379 -34.3144 -32.4992 -32.4253 -31.1725 -31.1186 -30.9829 -30.4023 -17.9715 -17.7183 -17.6095 -17.5216 -17.3383 -16.7316 -16.6855 -16.6695 -16.1284 -15.3391 -15.2231 -13.9403 -13.8638 -13.2312 -13.1233 -13.0043 -12.8514 -12.6532 -12.4249 -12.2230 -12.1012 -11.6345 -11.4440 -11.1975 -11.0425 -10.9036 -10.5277 3.0427 3.2972 3.8378 4.2483 4.7164 5.4230 5.6846 5.8721 5.9826 7.5345 7.8647 8.1304 8.2764 9.4202 9.6181 9.8442 10.1977 12.4023 13.0056 13.0656 14.8523 20.5564 21.6166 21.8727 22.3424 22.7207 23.3792 23.8343 23.9528 24.4026 24.6676 24.9194 25.8825 25.9311 26.0211 26.4046 26.5528 27.3795 27.9002 28.1923 28.5959 29.5298 29.6319 30.5617 30.9952 31.2169 31.4712 31.5811 31.8216 32.1090 32.2507 32.4443 32.6945 33.1229 33.2579 33.8328 34.5041 34.8363 35.2993 35.6605 35.8552 36.5697 37.0140 37.5323 38.2555 38.8906 39.6992 40.9351 42.6293 44.6829 45.8132 46.1074 46.2798 46.3622 46.5255 46.6403 47.2211 47.3280 47.4222 47.5689 47.6776 47.6889 47.8770 48.1550 48.5437 48.6851 48.9454 49.0733 49.1588 49.6745 49.9599 50.5287 51.0749 51.7664 51.9062 52.8007 53.6257 56.3766 61.9186 64.6407 64.6484 65.0020 65.8097 66.0353 67.7512 68.5240 70.3263 71.6499 71.9307 72.1680 72.3711 72.9355 76.4606 77.4233 78.3055 79.9890 82.8728 87.0814 88.7905 89.0023 270.3864 687.5575 687.9850 691.1637 694.1079 696.9994 697.4476 890.2318 890.5317 898.4446 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 0.713867 -0.398992 -0.418890 -0.399831 -0.772120 0.543512 0.522182 0.491617 0.490684 0.490476 -0.881167 0.519347 -0.858407 0.521945 0.521228 0.516499 -0.856920 0.484169 -0.853266 0.491813 -0.855431 0.492623 0.495063 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 4.2861 9.3990 9.4189 9.3998 8.7721 0.4565 0.4778 0.5084 0.5093 0.5095 8.8812 0.4807 8.8584 0.4781 0.4788 0.4835 8.8569 0.5158 8.8533 0.5082 8.8554 0.5074 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7139 -0.3990 -0.4189 -0.3998 -0.7721 0.5435 0.5222 0.4916 0.4907 0.4905 -0.8812 0.5193 -0.8584 0.5219 0.5212 0.5165 -0.8569 0.4842 -0.8533 0.4918 -0.8554 0.4926 0.4951 3.6388 1.0049 0.9907 0.9997 1.8759 0.7184 0.7503 0.7436 0.7446 0.7509 1.7199 0.7544 1.7494 0.7485 0.7534 0.7227 1.7306 0.7622 1.7352 0.7433 1.7325 0.7429 0.7368 3.6388 1.0049 0.9907 0.9997 1.8759 0.7184 0.7503 0.7436 0.7446 0.7509 1.7199 0.7544 1.7494 0.7485 0.7534 0.7227 1.7306 0.7622 1.7352 0.7433 1.7325 0.7429 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 0.9577 0.8252 0.9348 0.8533 0.1256 0.2546 0.7272 0.4584 0.6179 0.7439 0.7454 0.7341 0.5232 0.5208 0.2318 0.5161 0.7207 0.2316 0.2321 0.7317 0.7437 0.7432 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 13 20 14 18 16 17 18 19 20 21 -0.007371954 -782.100637356077 3.34867 -2.56116 0.78751 3.99487 -3.10779 0.88708 4.12343 -3.69624 0.42719 1.26078 3.20466 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:-.3645,-.5883,-.3372;-.9721,-.3758,-1.5735;1.0181,-.8375,-.5653;-.5094,.5437,.459;-.9454,-1.7234,.3841;-2.3014,-1.6802,.6492;2.2113,.3901,-.5113;5.4572,.9275,1.0072;1.4244,3.5178,.6355;-3.5036,.3376,-1.3087;2.8544,1.1293,-.4175;2.4151,1.8186,.2212;-3.36,-1.6434,.8186;-3.7691,-.9755,.1321;3.7225,.7561,.0109;-3.5126,-1.2854,1.7061;1.6987,2.7387,1.1337;.8742,2.2775,1.336;4.961,.2112,.596;5.5268,-.0955,-.1244;-4.2783,-.031,-.8674;-4.7378,-.5322,-1.5526;-.7588,-2.5699,-.041; 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 646.7118891918 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 2.015e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3645,-.5883,-.3372;-.9721,-.3758,-1.5735;1.0181,-.8375,-.5653;-.5094,.5437,.459;-.9454,-1.7234,.3841;-2.3014,-1.6802,.6492;2.2113,.3901,-.5113;5.4572,.9275,1.0072;1.4244,3.5178,.6355;-3.5036,.3376,-1.3087;2.8544,1.1293,-.4175;2.4151,1.8186,.2212;-3.36,-1.6434,.8186;-3.7691,-.9755,.1321;3.7225,.7561,.0109;-3.5126,-1.2854,1.7061;1.6987,2.7387,1.1337;.8742,2.2775,1.336;4.961,.2112,.596;5.5268,-.0955,-.1244;-4.2783,-.031,-.8674;-4.7378,-.5322,-1.5526;-.7588,-2.5699,-.041; 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 1638 GEPOL Volume 1054.7903 GEPOL Surface-area 797.3467 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16296727 646.71188919 -1428.87485646 -2359.60155242 930.72669596 -0.14303851 -1559.40360727 777.24064000 2.00633308 45.999991520353 45.999991520353 91.999983040706 -49.263009091474 -4.186835451376 -53.449844542851 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 -681.9864 -681.6705 -681.5663 -532.0659 -532.0476 -531.2343 -531.2079 -531.1962 -530.6833 -192.1779 -35.7454 -34.5218 -34.3206 -32.4959 -32.4292 -31.1782 -31.1189 -30.9860 -30.4007 -17.9613 -17.7146 -17.6080 -17.5235 -17.3389 -16.7377 -16.6908 -16.6785 -16.1261 -15.3348 -15.2198 -13.9325 -13.8630 -13.2283 -13.1164 -13.0051 -12.8468 -12.6540 -12.4251 -12.2171 -12.0924 -11.6290 -11.4420 -11.2033 -11.0407 -10.9078 -10.5253 3.0434 3.2936 3.8353 4.2486 4.7172 5.4197 5.6865 5.8648 5.9813 7.5275 7.8587 8.1118 8.2744 9.4018 9.6248 9.8449 10.2162 12.4019 13.0052 13.0994 14.8817 20.5773 21.6386 21.8840 22.3434 22.7193 23.3783 23.8522 23.9549 24.3957 24.6699 24.9190 25.8804 25.9291 26.0128 26.3964 26.5545 27.3553 27.9041 28.1798 28.5922 29.5256 29.6207 30.5540 30.9974 31.2212 31.4889 31.5802 31.8197 32.1049 32.2479 32.4533 32.6911 33.1226 33.2639 33.8263 34.4935 34.8549 35.3088 35.6725 35.8752 36.5722 37.0134 37.5298 38.2355 38.7857 39.6675 40.9085 42.6283 44.6998 45.8421 46.1131 46.2800 46.3728 46.5214 46.6499 47.2264 47.3227 47.4262 47.5702 47.6781 47.6817 47.8745 48.1538 48.5385 48.6747 48.9628 49.0842 49.1598 49.6851 49.9489 50.5361 51.0749 51.7778 51.9070 52.7867 53.6238 56.3740 61.9405 64.6331 64.6492 64.9904 65.8320 66.0292 67.7707 68.5183 70.3722 71.6362 71.9314 72.1870 72.3688 72.9431 76.4264 77.3802 78.3462 79.9606 82.8769 87.0994 88.8235 89.0239 270.4064 687.5407 687.9809 691.1612 694.0855 697.0110 697.4562 890.2478 890.5549 898.4703 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 0.712252 -0.397995 -0.419695 -0.399270 -0.772069 0.543677 0.522154 0.491713 0.490943 0.490414 -0.881593 0.519535 -0.858347 0.521792 0.521196 0.516618 -0.856772 0.484604 -0.853234 0.491971 -0.855433 0.492527 0.495013 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 4.2877 9.3980 9.4197 9.3993 8.7721 0.4563 0.4778 0.5083 0.5091 0.5096 8.8816 0.4805 8.8583 0.4782 0.4788 0.4834 8.8568 0.5154 8.8532 0.5080 8.8554 0.5075 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 0.7123 -0.3980 -0.4197 -0.3993 -0.7721 0.5437 0.5222 0.4917 0.4909 0.4904 -0.8816 0.5195 -0.8583 0.5218 0.5212 0.5166 -0.8568 0.4846 -0.8532 0.4920 -0.8554 0.4925 0.4950 3.6411 1.0061 0.9895 1.0002 1.8760 0.7183 0.7504 0.7435 0.7443 0.7509 1.7191 0.7541 1.7496 0.7488 0.7533 0.7226 1.7309 0.7613 1.7354 0.7432 1.7325 0.7429 0.7369 3.6411 1.0061 0.9895 1.0002 1.8760 0.7183 0.7504 0.7435 0.7443 0.7509 1.7191 0.7541 1.7496 0.7488 0.7533 0.7226 1.7309 0.7613 1.7354 0.7432 1.7325 0.7429 0.7369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9593 0.8246 0.9366 0.8531 0.1253 0.2548 0.7273 0.4580 0.6182 0.7438 0.7451 0.7345 0.5226 0.5204 0.2321 0.5168 0.7206 0.2313 0.2325 0.7322 0.7436 0.7433 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 13 20 14 18 16 17 18 19 20 21 -0.007361415 -782.100657591737 3.32021 -2.55108 0.76913 4.04405 -3.13449 0.90955 4.20966 -3.75281 0.45685 1.27576 3.24271 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:-.3627,-.5889,-.3372;-.974,-.3708,-1.5701;1.0186,-.8419,-.5716;-.4993,.5411,.463;-.9463,-1.7231,.3823;-2.304,-1.6822,.6497;2.214,.3938,-.517;5.4507,.9298,1.0077;1.4341,3.5221,.6379;-3.5054,.3348,-1.312;2.8562,1.132,-.4187;2.4139,1.8227,.2182;-3.362,-1.6454,.8198;-3.7693,-.9761,.1354;3.7216,.7555,.015;-3.5146,-1.2891,1.7082;1.7047,2.74,1.1332;.8789,2.2816,1.3337;4.9559,.2103,.5987;5.5221,-.098,-.1203;-4.28,-.0328,-.869;-4.7395,-.5358,-1.5526;-.763,-2.5698,-.0438; 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 646.6165503847 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 2.022e-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 0.013 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:-.3627,-.5889,-.3372;-.974,-.3708,-1.5701;1.0186,-.8419,-.5716;-.4993,.5411,.463;-.9463,-1.7231,.3823;-2.304,-1.6822,.6497;2.214,.3938,-.517;5.4507,.9298,1.0077;1.4341,3.5221,.6379;-3.5054,.3348,-1.312;2.8562,1.132,-.4187;2.4139,1.8227,.2182;-3.362,-1.6454,.8198;-3.7693,-.9761,.1354;3.7216,.7555,.015;-3.5146,-1.2891,1.7082;1.7047,2.74,1.1332;.8789,2.2816,1.3337;4.9559,.2103,.5987;5.5221,-.098,-.1203;-4.28,-.0328,-.869;-4.7395,-.5358,-1.5526;-.763,-2.5698,-.0438; 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 1637 GEPOL Volume 1054.7576 GEPOL Surface-area 797.3699 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16295617 646.61655038 -1428.77950655 -2359.42459463 930.64508808 -0.14323423 -1559.40514470 777.24218854 2.00633106 45.999991791569 45.999991791569 91.999983583138 -49.263210802370 -4.186840593258 -53.450051395628 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 -681.9720 -681.6671 -681.5634 -532.0628 -532.0494 -531.2259 -531.2154 -531.2033 -530.6781 -192.1682 -35.7376 -34.5087 -34.3206 -32.4858 -32.4411 -31.1890 -31.1112 -30.9918 -30.3980 -17.9479 -17.7060 -17.6181 -17.5237 -17.3368 -16.7295 -16.6982 -16.6895 -16.1228 -15.3292 -15.2167 -13.9272 -13.8646 -13.2242 -13.1161 -13.0039 -12.8434 -12.6584 -12.4188 -12.2115 -12.0872 -11.6239 -11.4398 -11.2098 -11.0365 -10.9118 -10.5206 3.0443 3.2931 3.8357 4.2481 4.7156 5.4160 5.6907 5.8662 5.9763 7.5259 7.8590 8.1099 8.2786 9.3988 9.6322 9.8574 10.2013 12.4165 13.0038 13.1133 14.8919 20.5785 21.6421 21.8967 22.3416 22.7067 23.3720 23.8683 23.9623 24.3879 24.6828 24.9180 25.8843 25.9300 26.0122 26.3821 26.5597 27.3546 27.9051 28.1737 28.6054 29.5292 29.6267 30.5472 30.9917 31.2152 31.5027 31.5810 31.8202 32.1071 32.2487 32.4621 32.6879 33.1168 33.2757 33.8337 34.4819 34.8543 35.3100 35.6794 35.8819 36.5771 37.0143 37.5245 38.2351 38.7762 39.6599 40.9166 42.6418 44.7046 45.8581 46.1124 46.2834 46.3713 46.5164 46.6610 47.2317 47.3189 47.4188 47.5742 47.6720 47.6770 47.8705 48.1543 48.5368 48.6792 48.9689 49.0870 49.1668 49.6916 49.9463 50.5504 51.0664 51.7854 51.9041 52.7759 53.6136 56.3698 61.9636 64.6338 64.6478 64.9981 65.8460 66.0131 67.7848 68.5086 70.3757 71.5938 71.9214 72.1906 72.3759 72.9579 76.3789 77.3536 78.4346 79.9200 82.8855 87.1068 88.8322 89.0346 270.4190 687.5436 687.9741 691.1980 694.0740 697.0337 697.4375 890.2398 890.5614 898.4731 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 0.711789 -0.397605 -0.420336 -0.399334 -0.771895 0.543578 0.521784 0.492034 0.491198 0.490167 -0.882024 0.519564 -0.857766 0.521730 0.521241 0.516950 -0.856545 0.484745 -0.852962 0.492109 -0.855546 0.492265 0.494858 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 4.2882 9.3976 9.4203 9.3993 8.7719 0.4564 0.4782 0.5080 0.5088 0.5098 8.8820 0.4804 8.8578 0.4783 0.4788 0.4831 8.8565 0.5153 8.8530 0.5079 8.8555 0.5077 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 0.7118 -0.3976 -0.4203 -0.3993 -0.7719 0.5436 0.5218 0.4920 0.4912 0.4902 -0.8820 0.5196 -0.8578 0.5217 0.5212 0.5169 -0.8565 0.4847 -0.8530 0.4921 -0.8555 0.4923 0.4949 3.6418 1.0066 0.9886 1.0000 1.8762 0.7185 0.7508 0.7432 0.7441 0.7511 1.7183 0.7539 1.7505 0.7491 0.7529 0.7223 1.7314 0.7612 1.7359 0.7431 1.7321 0.7431 0.7370 3.6418 1.0066 0.9886 1.0000 1.8762 0.7185 0.7508 0.7432 0.7441 0.7511 1.7183 0.7539 1.7505 0.7491 0.7529 0.7223 1.7314 0.7612 1.7359 0.7431 1.7321 0.7431 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 0.9597 0.8247 0.9366 0.8535 0.1244 0.2545 0.7274 0.4586 0.6195 0.7435 0.7448 0.7347 0.5214 0.5192 0.2329 0.5178 0.7203 0.2306 0.2332 0.7322 0.7434 0.7435 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 13 20 14 18 16 17 18 19 20 21 -0.007358630 -782.100672174795 3.29562 -2.53290 0.76272 4.05127 -3.13505 0.91622 4.20839 -3.74275 0.46565 1.27986 3.25314 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:-.3627,-.5889,-.3372;-.974,-.3708,-1.5701;1.0186,-.8419,-.5716;-.4993,.5411,.463;-.9463,-1.7231,.3823;-2.304,-1.6822,.6497;2.214,.3938,-.517;5.4507,.9298,1.0077;1.4341,3.5221,.6379;-3.5054,.3348,-1.312;2.8562,1.132,-.4187;2.4139,1.8227,.2182;-3.362,-1.6454,.8198;-3.7693,-.9761,.1354;3.7216,.7555,.015;-3.5146,-1.2891,1.7082;1.7047,2.74,1.1332;.8789,2.2816,1.3337;4.9559,.2103,.5987;5.5221,-.098,-.1203;-4.28,-.0328,-.869;-4.7395,-.5358,-1.5526;-.763,-2.5698,-.0438; 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 646.6165503847 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 2.022e-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 0.053 sec Total time needed 0.072 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:-.3627,-.5889,-.3372;-.974,-.3708,-1.5701;1.0186,-.8419,-.5716;-.4993,.5411,.463;-.9463,-1.7231,.3823;-2.304,-1.6822,.6497;2.214,.3938,-.517;5.4507,.9298,1.0077;1.4341,3.5221,.6379;-3.5054,.3348,-1.312;2.8562,1.132,-.4187;2.4139,1.8227,.2182;-3.362,-1.6454,.8198;-3.7693,-.9761,.1354;3.7216,.7555,.015;-3.5146,-1.2891,1.7082;1.7047,2.74,1.1332;.8789,2.2816,1.3337;4.9559,.2103,.5987;5.5221,-.098,-.1203;-4.28,-.0328,-.869;-4.7395,-.5358,-1.5526;-.763,-2.5698,-.0438; 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 1637 GEPOL Volume 1054.7576 GEPOL Surface-area 797.3699 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16295786 646.61655038 -1428.77950824 -2359.42486119 930.64535295 -0.14323478 -1559.40526243 777.24230458 2.00633091 45.999991792983 45.999991792983 91.999983585967 -49.263213970870 -4.186840616904 -53.450054587774 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 -681.9738 -681.6660 -681.5625 -532.0575 -532.0553 -531.2283 -531.2160 -531.2003 -530.6778 -192.1678 -35.7372 -34.5085 -34.3201 -32.4869 -32.4400 -31.1891 -31.1116 -30.9919 -30.3975 -17.9478 -17.7071 -17.6174 -17.5233 -17.3364 -16.7297 -16.6986 -16.6895 -16.1226 -15.3289 -15.2164 -13.9271 -13.8650 -13.2241 -13.1159 -13.0039 -12.8431 -12.6579 -12.4195 -12.2112 -12.0867 -11.6235 -11.4394 -11.2099 -11.0370 -10.9115 -10.5203 3.0444 3.2931 3.8356 4.2483 4.7159 5.4162 5.6907 5.8665 5.9759 7.5261 7.8589 8.1100 8.2786 9.3990 9.6324 9.8569 10.2016 12.4170 13.0042 13.1137 14.8923 20.5784 21.6422 21.8970 22.3414 22.7064 23.3721 23.8687 23.9625 24.3877 24.6829 24.9174 25.8844 25.9298 26.0122 26.3817 26.5599 27.3547 27.9054 28.1739 28.6053 29.5294 29.6271 30.5475 30.9913 31.2154 31.5025 31.5812 31.8201 32.1073 32.2484 32.4625 32.6880 33.1172 33.2760 33.8339 34.4820 34.8545 35.3104 35.6795 35.8817 36.5774 37.0145 37.5247 38.2355 38.7765 39.6602 40.9170 42.6416 44.7049 45.8580 46.1125 46.2830 46.3716 46.5167 46.6612 47.2316 47.3184 47.4190 47.5741 47.6716 47.6770 47.8707 48.1544 48.5362 48.6795 48.9692 49.0872 49.1671 49.6915 49.9462 50.5504 51.0667 51.7857 51.9041 52.7759 53.6136 56.3701 61.9640 64.6335 64.6477 64.9979 65.8464 66.0135 67.7853 68.5091 70.3761 71.5936 71.9209 72.1905 72.3759 72.9582 76.3793 77.3533 78.4338 79.9204 82.8859 87.1072 88.8326 89.0350 270.4194 687.5433 687.9739 691.1989 694.0741 697.0315 697.4389 890.2393 890.5619 898.4736 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 0.711772 -0.397598 -0.420359 -0.399332 -0.771896 0.543547 0.521800 0.492038 0.491204 0.490155 -0.882150 0.519580 -0.857646 0.521712 0.521265 0.516940 -0.856487 0.484741 -0.852954 0.492142 -0.855591 0.492274 0.494844 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 4.2882 9.3976 9.4204 9.3993 8.7719 0.4565 0.4782 0.5080 0.5088 0.5098 8.8821 0.4804 8.8576 0.4783 0.4787 0.4831 8.8565 0.5153 8.8530 0.5079 8.8556 0.5077 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 0.7118 -0.3976 -0.4204 -0.3993 -0.7719 0.5435 0.5218 0.4920 0.4912 0.4902 -0.8821 0.5196 -0.8576 0.5217 0.5213 0.5169 -0.8565 0.4847 -0.8530 0.4921 -0.8556 0.4923 0.4948 3.6418 1.0066 0.9886 1.0000 1.8762 0.7186 0.7508 0.7432 0.7441 0.7512 1.7181 0.7539 1.7507 0.7491 0.7528 0.7223 1.7315 0.7612 1.7359 0.7430 1.7320 0.7431 0.7370 3.6418 1.0066 0.9886 1.0000 1.8762 0.7186 0.7508 0.7432 0.7441 0.7512 1.7181 0.7539 1.7507 0.7491 0.7528 0.7223 1.7315 0.7612 1.7359 0.7430 1.7320 0.7431 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 0.9598 0.8247 0.9366 0.8535 0.1243 0.2545 0.7274 0.4586 0.6195 0.7435 0.7448 0.7347 0.5213 0.5191 0.2330 0.5179 0.7203 0.2306 0.2333 0.7322 0.7434 0.7435 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 13 20 14 18 16 17 18 19 20 21 -0.007358630 -782.100673864220 3.29562 -2.53279 0.76283 4.05127 -3.13518 0.91609 4.20839 -3.74253 0.46586 1.27990 3.25326