Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.374,1.0932,1.0816;1.8247,.1271,1.1543;1.6476,1.5616,.2122;2.1436,-1.6002,.4318;-.7885,3.1934,-1.0058;-1.0535,2.4857,-.3963;-1.1465,.7431,.5904;.3826,.939,.978;-1.2136,2.9565,-1.8376;-1.7212,.7669,1.3652;2.2889,-1.1826,1.3146;1.5828,-1.5692,1.8848;.1196,-2.0142,2.7016;.0681,-2.9592,2.8766;-.5107,-1.8687,1.9861;1.8017,2.3246,-1.1115;1.818,1.6499,-1.7998;.8973,2.716,-1.1721;1.6319,-2.251,-1.0927;1.1594,-3.0368,-.8003;.929,-1.6222,-1.3073;-1.5162,-.2921,-.3643;-.537,-.3048,-1.3774;-1.561,-1.567,.2396;-2.7651,-.0385,-.9404; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.5732873483 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.963e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.035 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.374,1.0932,1.0816;1.8247,.1271,1.1543;1.6476,1.5616,.2122;2.1436,-1.6002,.4318;-.7885,3.1934,-1.0058;-1.0535,2.4857,-.3963;-1.1465,.7431,.5904;.3826,.939,.978;-1.2136,2.9565,-1.8376;-1.7212,.7669,1.3652;2.2889,-1.1826,1.3146;1.5828,-1.5692,1.8848;.1196,-2.0142,2.7016;.0681,-2.9592,2.8766;-.5107,-1.8687,1.9861;1.8017,2.3246,-1.1115;1.818,1.6499,-1.7998;.8973,2.716,-1.1721;1.6319,-2.251,-1.0927;1.1594,-3.0368,-.8003;.929,-1.6222,-1.3073;-1.5162,-.2921,-.3643;-.537,-.3048,-1.3774;-1.561,-1.567,.2396;-2.7651,-.0385,-.9404; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1766 GEPOL Volume 1151.7365 GEPOL Surface-area 849.0244 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02331377 810.57328735 -1668.59660112 -2803.50886985 1134.91226873 -0.07364398 -1710.72127508 852.69796131 2.00624530 50.999972915643 50.999972915643 101.999945831286 -54.237520403256 -4.634900169399 -58.872420572654 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6318 -681.5480 -681.3060 -531.3918 -530.5517 -530.4950 -530.4748 -530.3927 -530.3798 -530.3662 -191.9028 -35.4705 -34.2325 -34.0619 -31.8731 -30.7030 -30.5384 -30.4394 -30.2253 -30.0633 -29.9042 -17.3181 -17.1890 -16.9659 -16.2825 -16.2099 -16.1586 -16.1157 -15.9936 -15.7454 -15.0611 -14.9638 -13.5637 -13.1890 -12.9878 -12.8783 -12.6593 -12.6284 -12.4308 -12.3556 -12.3131 -11.8913 -11.8363 -11.3864 -11.0998 -10.5522 -10.3133 -10.3065 -10.2286 -10.2042 -10.1482 2.8121 3.6896 4.2209 4.8246 5.0451 6.0589 6.4760 6.5860 7.1819 7.4216 7.7316 8.2523 8.6098 9.2326 9.2685 9.5336 10.3804 11.0106 12.7321 13.2042 14.0411 15.1731 20.3781 21.7198 22.6525 22.8071 23.4870 23.6259 24.3291 24.4310 25.1307 25.5587 26.0873 26.2923 26.3905 26.5514 26.6338 26.9970 27.6095 27.8199 28.4182 28.6418 28.9196 29.6244 30.1159 30.5456 31.0362 31.2333 31.2931 31.5398 31.8148 32.3198 32.4239 32.7825 32.8803 33.0410 33.6033 34.0715 34.2723 34.4290 34.8796 35.0683 35.4644 35.9117 36.3457 36.7455 37.3575 37.6089 37.8182 38.6225 40.1961 40.7067 41.9950 42.6358 45.2066 46.2259 46.5364 46.9284 47.1173 47.4492 47.7794 47.8881 47.9396 48.0255 48.2597 48.2681 48.3917 48.5079 48.5639 48.6737 48.7585 48.9074 49.0065 49.1218 49.1773 49.4853 49.9350 50.2342 50.5120 51.1816 51.6971 52.5759 53.0403 53.2962 54.0168 54.5301 55.8443 56.4611 62.7596 65.5520 66.3556 66.5945 66.9653 67.0899 67.8395 68.4050 70.4057 71.0814 72.4204 72.7209 73.1822 73.3331 73.6138 74.3509 75.2880 77.8226 79.1926 84.2443 87.8446 89.0317 89.1541 270.6517 688.3816 689.4707 691.2937 693.1595 694.2898 696.6137 698.5307 890.3086 891.1790 899.0216 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.908827 0.507415 0.500315 0.469369 -0.893216 0.473088 -0.769879 0.514824 0.467776 0.485631 -0.933259 0.469240 -0.887857 0.470682 0.468282 -0.897001 0.471916 0.469205 -0.888098 0.468459 0.471143 0.706130 -0.414524 -0.417775 -0.403040 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9088 0.4926 0.4997 0.5306 8.8932 0.5269 8.7699 0.4852 0.5322 0.5144 8.9333 0.5308 8.8879 0.5293 0.5317 8.8970 0.5281 0.5308 8.8881 0.5315 0.5289 4.2939 9.4145 9.4178 9.4030 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9088 0.5074 0.5003 0.4694 -0.8932 0.4731 -0.7699 0.5148 0.4678 0.4856 -0.9333 0.4692 -0.8879 0.4707 0.4683 -0.8970 0.4719 0.4692 -0.8881 0.4685 0.4711 0.7061 -0.4145 -0.4178 -0.4030 1.6752 0.7643 0.7778 0.8065 1.6611 0.7892 1.8887 0.7606 0.7662 0.7461 1.6411 0.8053 1.6624 0.7637 0.7894 1.6729 0.7638 0.8048 1.6671 0.7657 0.7902 3.6552 0.9897 0.9878 0.9958 1.6752 0.7643 0.7778 0.8065 1.6611 0.7892 1.8887 0.7606 0.7662 0.7461 1.6411 0.8053 1.6624 0.7637 0.7894 1.6729 0.7638 0.8048 1.6671 0.7657 0.7902 3.6552 0.9897 0.9878 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4785 0.5510 0.5741 0.2863 0.2271 0.6472 0.1582 0.7000 0.7669 0.1545 0.1799 0.7372 0.8410 0.6505 0.1545 0.7654 0.7181 0.7606 0.6502 0.7656 0.7103 0.8722 0.8843 0.9670 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010285628 -857.947420441827 14.00660 -13.92924 0.07737 2.95168 -4.10023 -1.14855 5.60033 -5.08405 0.51628 1.26162 3.20679 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3725,1.098,1.0806;1.8204,.1308,1.1573;1.6469,1.5591,.2078;2.1358,-1.5984,.4321;-.7839,3.1958,-1.0079;-1.0485,2.4841,-.4035;-1.1511,.7447,.5943;.3795,.9452,.9792;-1.2047,2.9617,-1.8416;-1.726,.7679,1.3675;2.2822,-1.1797,1.3142;1.5769,-1.5681,1.8857;.1131,-2.0151,2.7078;.081,-2.9646,2.8639;-.5154,-1.8691,1.9897;1.803,2.327,-1.1113;1.8252,1.652,-1.7996;.8972,2.7125,-1.1747;1.6278,-2.2503,-1.0922;1.1526,-3.0413,-.8156;.9264,-1.6208,-1.3069;-1.5137,-.2954,-.3586;-.533,-.2986,-1.3706;-1.5432,-1.5705,.2473;-2.765,-.0566,-.9338; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.8502497749 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.964e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.030 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3725,1.098,1.0806;1.8204,.1308,1.1573;1.6469,1.5591,.2078;2.1358,-1.5984,.4321;-.7839,3.1958,-1.0079;-1.0485,2.4841,-.4035;-1.1511,.7447,.5943;.3795,.9452,.9792;-1.2047,2.9617,-1.8416;-1.726,.7679,1.3675;2.2822,-1.1797,1.3142;1.5769,-1.5681,1.8857;.1131,-2.0151,2.7078;.081,-2.9646,2.8639;-.5154,-1.8691,1.9897;1.803,2.327,-1.1113;1.8252,1.652,-1.7996;.8972,2.7125,-1.1747;1.6278,-2.2503,-1.0922;1.1526,-3.0413,-.8156;.9264,-1.6208,-1.3069;-1.5137,-.2954,-.3586;-.533,-.2986,-1.3706;-1.5432,-1.5705,.2473;-2.765,-.0566,-.9338; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1770 GEPOL Volume 1151.4358 GEPOL Surface-area 848.2022 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02350011 810.85024977 -1668.87374989 -2804.05900553 1135.18525564 -0.07358502 -1710.72139428 852.69789417 2.00624560 50.999975800605 50.999975800605 101.999951601211 -54.237508507476 -4.634958925595 -58.872467433072 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6316 -681.5522 -681.3195 -531.3884 -530.5474 -530.4910 -530.4811 -530.3938 -530.3841 -530.3652 -191.9101 -35.4759 -34.2350 -34.0754 -31.8681 -30.7004 -30.5434 -30.4333 -30.2304 -30.0625 -29.9069 -17.3237 -17.1839 -16.9634 -16.2772 -16.2136 -16.1625 -16.1053 -15.9974 -15.7460 -15.0679 -14.9663 -13.5686 -13.1868 -12.9894 -12.8756 -12.6602 -12.6305 -12.4386 -12.3681 -12.3103 -11.8941 -11.8410 -11.3949 -11.1042 -10.5529 -10.3122 -10.3026 -10.2271 -10.2085 -10.1536 2.8184 3.6935 4.2230 4.8234 5.0481 6.0545 6.4755 6.5988 7.1765 7.4282 7.7262 8.2635 8.6130 9.2364 9.2590 9.5351 10.3853 11.0156 12.7218 13.1974 14.0286 15.1652 20.3839 21.7069 22.6628 22.8109 23.4936 23.6159 24.3285 24.4329 25.1318 25.5592 26.0890 26.2816 26.3968 26.5496 26.6376 27.0062 27.6084 27.8214 28.4173 28.6388 28.9105 29.6198 30.1225 30.5433 31.0591 31.2218 31.2990 31.5230 31.8292 32.3047 32.4291 32.7915 32.8822 33.0467 33.6049 34.0756 34.2687 34.4210 34.8868 35.0686 35.4665 35.9336 36.3278 36.7580 37.3607 37.6121 37.8263 38.6193 40.2216 40.7210 41.9900 42.6297 45.2041 46.2225 46.5182 46.9282 47.1189 47.4465 47.7783 47.8952 47.9402 48.0221 48.2553 48.2680 48.3891 48.5092 48.5676 48.6788 48.7523 48.9152 49.0154 49.1179 49.1630 49.4909 49.9115 50.2073 50.5215 51.1654 51.6961 52.5636 53.0278 53.2977 54.0254 54.5604 55.8530 56.4589 62.7332 65.5704 66.3849 66.6603 66.9847 67.1049 67.8454 68.4332 70.3918 71.0642 72.3961 72.7427 73.1850 73.3265 73.6328 74.4027 75.2463 77.8013 79.2110 84.2188 87.8580 89.0161 89.1595 270.6414 688.3966 689.4943 691.3106 693.1760 694.3376 696.6152 698.5326 890.2969 891.1716 899.0238 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.908884 0.507488 0.500248 0.469442 -0.893017 0.473109 -0.770043 0.514775 0.467811 0.485492 -0.933221 0.468905 -0.888410 0.470488 0.468376 -0.897119 0.471935 0.469204 -0.888149 0.468480 0.471255 0.706698 -0.414822 -0.418037 -0.402004 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9089 0.4925 0.4998 0.5306 8.8930 0.5269 8.7700 0.4852 0.5322 0.5145 8.9332 0.5311 8.8884 0.5295 0.5316 8.8971 0.5281 0.5308 8.8881 0.5315 0.5287 4.2933 9.4148 9.4180 9.4020 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9089 0.5075 0.5002 0.4694 -0.8930 0.4731 -0.7700 0.5148 0.4678 0.4855 -0.9332 0.4689 -0.8884 0.4705 0.4684 -0.8971 0.4719 0.4692 -0.8881 0.4685 0.4713 0.7067 -0.4148 -0.4180 -0.4020 1.6751 0.7642 0.7777 0.8064 1.6615 0.7891 1.8884 0.7606 0.7661 0.7462 1.6411 0.8056 1.6619 0.7639 0.7897 1.6726 0.7637 0.8049 1.6671 0.7658 0.7901 3.6541 0.9891 0.9879 0.9976 1.6751 0.7642 0.7777 0.8064 1.6615 0.7891 1.8884 0.7606 0.7661 0.7462 1.6411 0.8056 1.6619 0.7639 0.7897 1.6726 0.7637 0.8049 1.6671 0.7658 0.7901 3.6541 0.9891 0.9879 0.9976 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.4786 0.5506 0.5741 0.2862 0.2274 0.6471 0.1583 0.7001 0.7670 0.1551 0.1798 0.7373 0.8409 0.6506 0.1547 0.7656 0.7169 0.7607 0.6497 0.7657 0.7100 0.8714 0.8824 0.9686 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010291018 -857.947480394061 13.96982 -13.89026 0.07956 2.97778 -4.13216 -1.15438 5.51718 -5.05678 0.46039 1.24535 3.16542 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3646,1.1089,1.0821;1.7999,.1348,1.1463;1.6449,1.5729,.2126;2.1072,-1.6019,.435;-.7646,3.2002,-1.0173;-1.0384,2.4866,-.4203;-1.1659,.7515,.6041;.3678,.9665,.9828;-1.1791,2.9741,-1.8552;-1.7427,.7724,1.374;2.2607,-1.1724,1.3112;1.5591,-1.557,1.8914;.0985,-2.0211,2.7261;.1167,-2.9826,2.8277;-.5266,-1.8696,2.0042;1.8115,2.325,-1.1127;1.8373,1.6489,-1.8003;.9073,2.7115,-1.1804;1.6141,-2.2474,-1.0949;1.1335,-3.051,-.8584;.9154,-1.6157,-1.3089;-1.5014,-.3063,-.3416;-.5213,-.2764,-1.355;-1.4803,-1.5825,.2697;-2.7625,-.1188,-.9115; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 811.7626926120 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.972e-02 Time for diagonalization 0.011 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 0.023 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3646,1.1089,1.0821;1.7999,.1348,1.1463;1.6449,1.5729,.2126;2.1072,-1.6019,.435;-.7646,3.2002,-1.0173;-1.0384,2.4866,-.4203;-1.1659,.7515,.6041;.3678,.9665,.9828;-1.1791,2.9741,-1.8552;-1.7427,.7724,1.374;2.2607,-1.1724,1.3112;1.5591,-1.557,1.8914;.0985,-2.0211,2.7261;.1167,-2.9826,2.8277;-.5266,-1.8696,2.0042;1.8115,2.325,-1.1127;1.8373,1.6489,-1.8003;.9073,2.7115,-1.1804;1.6141,-2.2474,-1.0949;1.1335,-3.051,-.8584;.9154,-1.6157,-1.3089;-1.5014,-.3063,-.3416;-.5213,-.2764,-1.355;-1.4803,-1.5825,.2697;-2.7625,-.1188,-.9115; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1775 GEPOL Volume 1151.4149 GEPOL Surface-area 847.1096 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02393530 811.76269261 -1669.78662791 -2805.89279678 1136.10616887 -0.07313802 -1710.69678457 852.67284927 2.00627566 51.000006321048 51.000006321048 102.000012642097 -54.234494874961 -4.634906087399 -58.869400962360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6324 -681.5792 -681.3585 -531.3752 -530.5392 -530.4864 -530.4474 -530.4082 -530.3948 -530.3708 -191.9413 -35.4861 -34.2432 -34.1056 -31.8531 -30.6899 -30.5458 -30.3965 -30.2347 -30.0556 -29.9083 -17.3372 -17.1713 -16.9582 -16.2618 -16.2107 -16.1681 -16.0768 -16.0039 -15.7342 -15.0800 -14.9711 -13.5777 -13.1770 -12.9954 -12.8769 -12.6615 -12.6379 -12.4484 -12.3898 -12.2943 -11.9020 -11.8463 -11.4191 -11.1169 -10.5483 -10.3126 -10.2824 -10.2218 -10.2147 -10.1664 2.8325 3.6995 4.2234 4.8074 5.0505 6.0467 6.4728 6.6232 7.1482 7.4545 7.7040 8.2833 8.6156 9.2313 9.2518 9.5308 10.4060 10.9893 12.6960 13.1668 13.9770 15.1182 20.4044 21.7113 22.6844 22.8380 23.4949 23.5991 24.3232 24.4240 25.1182 25.5403 26.0732 26.2334 26.3957 26.5209 26.6487 27.0228 27.5938 27.8526 28.4077 28.5984 28.9096 29.6048 30.1397 30.5307 31.1211 31.1826 31.2784 31.5087 31.8844 32.2848 32.4396 32.8119 32.9067 33.0590 33.5899 34.0733 34.2372 34.4528 34.9238 35.0936 35.4964 36.0279 36.3160 36.8061 37.3402 37.6202 37.8405 38.5991 40.1660 40.7405 41.9896 42.6299 45.1653 46.1900 46.4651 46.8974 47.1170 47.4763 47.7747 47.9076 47.9386 48.0378 48.2513 48.2654 48.3836 48.5106 48.5890 48.6958 48.7427 48.9196 49.0144 49.0897 49.1559 49.5048 49.8830 50.1332 50.5304 51.0987 51.6988 52.5567 53.0110 53.2952 54.0273 54.6446 55.8030 56.4634 62.6451 65.5599 66.4203 66.8148 67.0394 67.0882 67.7694 68.4454 70.3872 71.0262 72.3653 72.7457 73.1640 73.3590 73.6812 74.4674 75.1710 77.7663 79.2458 84.1299 87.8294 88.9713 89.1328 270.5631 688.4219 689.5774 691.3948 693.1709 694.3792 696.6350 698.5665 890.2310 891.1276 898.9779 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.908796 0.507508 0.500225 0.469581 -0.892436 0.473051 -0.770812 0.514556 0.468082 0.485372 -0.932965 0.468058 -0.889195 0.469482 0.468502 -0.897802 0.471809 0.469650 -0.888230 0.468446 0.471642 0.709781 -0.415812 -0.419832 -0.399863 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9088 0.4925 0.4998 0.5304 8.8924 0.5269 8.7708 0.4854 0.5319 0.5146 8.9330 0.5319 8.8892 0.5305 0.5315 8.8978 0.5282 0.5303 8.8882 0.5316 0.5284 4.2902 9.4158 9.4198 9.3999 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9088 0.5075 0.5002 0.4696 -0.8924 0.4731 -0.7708 0.5146 0.4681 0.4854 -0.9330 0.4681 -0.8892 0.4695 0.4685 -0.8978 0.4718 0.4697 -0.8882 0.4684 0.4716 0.7098 -0.4158 -0.4198 -0.3999 1.6755 0.7637 0.7779 0.8063 1.6624 0.7889 1.8872 0.7608 0.7658 0.7463 1.6409 0.8066 1.6614 0.7647 0.7909 1.6717 0.7640 0.8045 1.6673 0.7660 0.7897 3.6494 0.9875 0.9868 1.0014 1.6755 0.7637 0.7779 0.8063 1.6624 0.7889 1.8872 0.7608 0.7658 0.7463 1.6409 0.8066 1.6614 0.7647 0.7909 1.6717 0.7640 0.8045 1.6673 0.7660 0.7897 3.6494 0.9875 0.9868 1.0014 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.4780 0.5504 0.5745 0.2862 0.2277 0.6466 0.1588 0.7014 0.7668 0.1560 0.1796 0.7373 0.8415 0.6507 0.1558 0.7665 0.7135 0.7608 0.6484 0.7660 0.7089 0.8686 0.8753 0.9723 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010310832 -857.947536637222 13.80458 -13.75140 0.05318 3.10528 -4.22157 -1.11629 5.29123 -4.96853 0.32271 1.16321 2.95665 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3584,1.114,1.0828;1.7979,.1423,1.1608;1.6397,1.5664,.2072;2.091,-1.5971,.4293;-.7569,3.202,-1.0223;-1.038,2.4915,-.4249;-1.1723,.7548,.6062;.3631,.9656,.9842;-1.1694,2.9777,-1.8621;-1.7507,.7744,1.3757;2.25,-1.1705,1.3061;1.5521,-1.5553,1.8897;.101,-2.0276,2.7324;.1221,-2.9875,2.8236;-.5261,-1.8703,2.0133;1.8174,2.3253,-1.112;1.8445,1.65,-1.8002;.9138,2.7142,-1.1823;1.6069,-2.2477,-1.1007;1.1255,-3.0503,-.8679;.9093,-1.6139,-1.3139;-1.4941,-.3102,-.3363;-.5181,-.2655,-1.3534;-1.4507,-1.5862,.2771;-2.7605,-.1457,-.9015; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 812.1508774617 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.038 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3584,1.114,1.0828;1.7979,.1423,1.1608;1.6397,1.5664,.2072;2.091,-1.5971,.4293;-.7569,3.202,-1.0223;-1.038,2.4915,-.4249;-1.1723,.7548,.6062;.3631,.9656,.9842;-1.1694,2.9777,-1.8621;-1.7507,.7744,1.3757;2.25,-1.1705,1.3061;1.5521,-1.5553,1.8897;.101,-2.0276,2.7324;.1221,-2.9875,2.8236;-.5261,-1.8703,2.0133;1.8174,2.3253,-1.112;1.8445,1.65,-1.8002;.9138,2.7142,-1.1823;1.6069,-2.2477,-1.1007;1.1255,-3.0503,-.8679;.9093,-1.6139,-1.3139;-1.4941,-.3102,-.3363;-.5181,-.2655,-1.3534;-1.4507,-1.5862,.2771;-2.7605,-.1457,-.9015; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1777 GEPOL Volume 1151.5700 GEPOL Surface-area 846.8126 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02409300 812.15087746 -1670.17497046 -2806.67362262 1136.49865216 -0.07287235 -1710.70210370 852.67801070 2.00626976 51.000035876624 51.000035876624 102.000071753249 -54.235071005133 -4.635010835774 -58.870081840906 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6414 -681.5827 -681.3629 -531.3802 -530.5395 -530.4873 -530.4516 -530.4112 -530.3888 -530.3736 -191.9487 -35.4870 -34.2471 -34.1073 -31.8542 -30.6932 -30.5484 -30.4108 -30.2316 -30.0561 -29.9069 -17.3394 -17.1673 -16.9658 -16.2778 -16.2155 -16.1744 -16.0787 -16.0071 -15.7355 -15.0798 -14.9738 -13.5787 -13.1780 -13.0003 -12.8763 -12.6642 -12.6415 -12.4519 -12.3942 -12.2900 -11.9059 -11.8453 -11.4243 -11.1178 -10.5478 -10.3089 -10.2864 -10.2257 -10.2149 -10.1686 2.8399 3.7073 4.2284 4.8106 5.0504 6.0452 6.4841 6.6339 7.1407 7.4661 7.7029 8.2868 8.6198 9.2243 9.2606 9.5424 10.3978 10.9754 12.6973 13.1586 13.9598 15.1085 20.4133 21.6888 22.6828 22.8321 23.5025 23.6035 24.3379 24.4207 25.1176 25.5272 26.0742 26.2190 26.3837 26.5276 26.6617 27.0116 27.5802 27.8695 28.4128 28.5717 28.8983 29.5908 30.1267 30.5349 31.1352 31.1820 31.2685 31.5058 31.9082 32.2911 32.4401 32.8121 32.9215 33.0652 33.5798 34.0686 34.2277 34.4829 34.9415 35.1126 35.5111 36.0573 36.3143 36.8287 37.3494 37.6258 37.8678 38.5903 40.2117 40.7235 41.9290 42.6376 45.1504 46.1844 46.4620 46.9010 47.1146 47.4615 47.7772 47.9100 47.9387 48.0319 48.2431 48.2611 48.3820 48.5033 48.5918 48.6965 48.7430 48.9158 49.0126 49.0726 49.1307 49.4925 49.8441 50.1154 50.5288 51.0870 51.7031 52.5345 53.0255 53.2722 54.0504 54.6577 55.7699 56.4711 62.6366 65.5532 66.4173 66.8861 67.0666 67.0945 67.7085 68.4577 70.4272 71.0705 72.3584 72.7110 73.1788 73.3679 73.7229 74.4836 75.2144 77.7536 79.2698 84.1136 87.8009 88.9709 89.1090 270.5279 688.4167 689.5653 691.4259 693.1465 694.3967 696.6750 698.5483 890.2005 891.1233 898.9633 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.909099 0.507831 0.500045 0.469307 -0.892010 0.472915 -0.770860 0.514786 0.468186 0.485435 -0.933397 0.468163 -0.889913 0.469441 0.468873 -0.897764 0.471821 0.469836 -0.888230 0.468433 0.471936 0.710538 -0.416201 -0.420568 -0.399503 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9091 0.4922 0.5000 0.5307 8.8920 0.5271 8.7709 0.4852 0.5318 0.5146 8.9334 0.5318 8.8899 0.5306 0.5311 8.8978 0.5282 0.5302 8.8882 0.5316 0.5281 4.2895 9.4162 9.4206 9.3995 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9091 0.5078 0.5000 0.4693 -0.8920 0.4729 -0.7709 0.5148 0.4682 0.4854 -0.9334 0.4682 -0.8899 0.4694 0.4689 -0.8978 0.4718 0.4698 -0.8882 0.4684 0.4719 0.7105 -0.4162 -0.4206 -0.3995 1.6753 0.7636 0.7779 0.8067 1.6629 0.7888 1.8870 0.7607 0.7657 0.7463 1.6402 0.8066 1.6609 0.7647 0.7909 1.6719 0.7639 0.8043 1.6676 0.7661 0.7894 3.6483 0.9869 0.9863 1.0021 1.6753 0.7636 0.7779 0.8067 1.6629 0.7888 1.8870 0.7607 0.7657 0.7463 1.6402 0.8066 1.6609 0.7647 0.7909 1.6719 0.7639 0.8043 1.6676 0.7661 0.7894 3.6483 0.9869 0.9863 1.0021 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4784 0.5497 0.5742 0.2858 0.2283 0.6464 0.1592 0.7021 0.7667 0.1561 0.1797 0.7373 0.8422 0.6501 0.1563 0.7665 0.7124 0.7607 0.6481 0.7659 0.7086 0.8677 0.8729 0.9731 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010318336 -857.947571571121 13.71657 -13.68720 0.02937 3.15866 -4.25251 -1.09385 5.23745 -4.93203 0.30542 1.13607 2.88766 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3552,1.1127,1.0845;1.7914,.1386,1.1539;1.6365,1.5691,.2108;2.0884,-1.5969,.4274;-.7554,3.2038,-1.0264;-1.0391,2.4964,-.4264;-1.1745,.756,.6047;.3601,.9691,.9875;-1.1666,2.9771,-1.8668;-1.7544,.7752,1.3743;2.2462,-1.1717,1.305;1.5503,-1.5582,1.889;.1085,-2.0337,2.7374;.122,-2.9899,2.8293;-.519,-1.8717,2.0203;1.8196,2.3248,-1.1097;1.8486,1.6478,-1.7958;.9157,2.714,-1.1838;1.6044,-2.2468,-1.1042;1.1234,-3.0459,-.866;.9076,-1.6126,-1.3203;-1.4917,-.3097,-.3366;-.5198,-.2615,-1.3567;-1.4417,-1.5841,.2779;-2.7598,-.1517,-.8984; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 812.2403804918 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.973e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.033 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3552,1.1127,1.0845;1.7914,.1386,1.1539;1.6365,1.5691,.2108;2.0884,-1.5969,.4274;-.7554,3.2038,-1.0264;-1.0391,2.4964,-.4264;-1.1745,.756,.6047;.3601,.9691,.9875;-1.1666,2.9771,-1.8668;-1.7544,.7752,1.3743;2.2462,-1.1717,1.305;1.5503,-1.5582,1.889;.1085,-2.0337,2.7374;.122,-2.9899,2.8293;-.519,-1.8717,2.0203;1.8196,2.3248,-1.1097;1.8486,1.6478,-1.7958;.9157,2.714,-1.1838;1.6044,-2.2468,-1.1042;1.1234,-3.0459,-.866;.9076,-1.6126,-1.3203;-1.4917,-.3097,-.3366;-.5198,-.2615,-1.3567;-1.4417,-1.5841,.2779;-2.7598,-.1517,-.8984; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1773 GEPOL Volume 1151.4659 GEPOL Surface-area 846.9425 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02409342 812.24038049 -1670.26447391 -2806.85189835 1136.58742444 -0.07292189 -1710.72281094 852.69871752 2.00624532 51.000040307265 51.000040307265 102.000080614531 -54.237395228707 -4.635204219079 -58.872599447786 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6408 -681.5742 -681.3539 -531.3838 -530.5371 -530.4916 -530.4724 -530.4116 -530.3914 -530.3619 -191.9349 -35.4881 -34.2466 -34.1029 -31.8601 -30.7041 -30.5504 -30.4382 -30.2264 -30.0629 -29.9060 -17.3364 -17.1637 -16.9718 -16.3003 -16.2150 -16.1812 -16.0951 -16.0090 -15.7434 -15.0795 -14.9762 -13.5749 -13.1797 -13.0009 -12.8753 -12.6676 -12.6409 -12.4525 -12.3992 -12.2902 -11.9033 -11.8453 -11.4191 -11.1089 -10.5490 -10.3126 -10.2985 -10.2344 -10.2134 -10.1607 2.8418 3.7102 4.2316 4.8178 5.0489 6.0538 6.4941 6.6337 7.1351 7.4717 7.7048 8.2847 8.6292 9.2227 9.2744 9.5468 10.4029 10.9709 12.7274 13.1710 13.9625 15.1246 20.4190 21.6886 22.6903 22.8385 23.5069 23.6188 24.3434 24.4125 25.1200 25.5227 26.0735 26.2226 26.3900 26.5362 26.6690 27.0103 27.5799 27.8807 28.4109 28.5563 28.9029 29.5789 30.1228 30.5286 31.1287 31.1835 31.2798 31.5043 31.9041 32.2992 32.4320 32.8150 32.9297 33.0631 33.5690 34.0659 34.2181 34.4953 34.9521 35.1145 35.5158 36.0715 36.3324 36.8445 37.3526 37.6342 37.8791 38.5963 40.2034 40.7227 41.9490 42.6536 45.1758 46.1969 46.4909 46.8967 47.1158 47.4692 47.7732 47.9058 47.9285 48.0301 48.2352 48.2607 48.3852 48.4965 48.5821 48.6951 48.7411 48.9177 49.0145 49.0897 49.1558 49.4932 49.8477 50.1063 50.5153 51.0846 51.7013 52.5485 53.0403 53.2696 54.0436 54.6416 55.7587 56.5083 62.6978 65.5686 66.4204 66.8863 67.0808 67.1168 67.6969 68.4460 70.4658 71.1206 72.3948 72.6859 73.1894 73.3932 73.7508 74.4596 75.2459 77.7734 79.2810 84.1573 87.8217 89.0018 89.1235 270.5751 688.3996 689.5519 691.4140 693.1384 694.3998 696.6843 698.5647 890.2187 891.1478 898.9825 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.909123 0.507909 0.499996 0.469454 -0.891755 0.472762 -0.769978 0.514637 0.468260 0.485389 -0.933559 0.468508 -0.890125 0.469677 0.469146 -0.897594 0.471760 0.469827 -0.888332 0.468414 0.472060 0.708202 -0.415978 -0.420177 -0.399380 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9091 0.4921 0.5000 0.5305 8.8918 0.5272 8.7700 0.4854 0.5317 0.5146 8.9336 0.5315 8.8901 0.5303 0.5309 8.8976 0.5282 0.5302 8.8883 0.5316 0.5279 4.2918 9.4160 9.4202 9.3994 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9091 0.5079 0.5000 0.4695 -0.8918 0.4728 -0.7700 0.5146 0.4683 0.4854 -0.9336 0.4685 -0.8901 0.4697 0.4691 -0.8976 0.4718 0.4698 -0.8883 0.4684 0.4721 0.7082 -0.4160 -0.4202 -0.3994 1.6751 0.7633 0.7781 0.8065 1.6631 0.7889 1.8879 0.7610 0.7656 0.7464 1.6400 0.8064 1.6609 0.7644 0.7905 1.6722 0.7640 0.8042 1.6675 0.7660 0.7892 3.6515 0.9871 0.9865 1.0020 1.6751 0.7633 0.7781 0.8065 1.6631 0.7889 1.8879 0.7610 0.7656 0.7464 1.6400 0.8064 1.6609 0.7644 0.7905 1.6722 0.7640 0.8042 1.6675 0.7660 0.7892 3.6515 0.9871 0.9865 1.0020 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.4778 0.5496 0.5747 0.2862 0.2286 0.6464 0.1590 0.7026 0.7666 0.1560 0.1797 0.7373 0.8438 0.6496 0.1565 0.7663 0.7126 0.7608 0.6481 0.7658 0.7087 0.8682 0.8737 0.9732 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010317714 -857.947611706625 13.68990 -13.67029 0.01962 3.16582 -4.24815 -1.08232 5.23831 -4.92838 0.30993 1.12599 2.86205 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3512,1.1129,1.0864;1.7871,.1383,1.1547;1.6341,1.5701,.2135;2.081,-1.598,.428;-.7517,3.2052,-1.0326;-1.0383,2.5004,-.431;-1.1788,.7591,.6037;.3568,.9697,.9885;-1.1623,2.9775,-1.8733;-1.7597,.7783,1.3728;2.2405,-1.1718,1.3048;1.5469,-1.5572,1.8921;.1114,-2.0385,2.7473;.1356,-2.9982,2.8235;-.5145,-1.8727,2.03;1.8227,2.3223,-1.1081;1.8509,1.6452,-1.794;.9199,2.7146,-1.1839;1.6012,-2.2437,-1.1067;1.1207,-3.0447,-.8733;.9045,-1.6099,-1.3249;-1.4906,-.3093,-.3352;-.521,-.2562,-1.3571;-1.4312,-1.5823,.2808;-2.7605,-.1606,-.8954; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 812.2495811118 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.973e-02 Time for diagonalization 0.011 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 0.029 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3512,1.1129,1.0864;1.7871,.1383,1.1547;1.6341,1.5701,.2135;2.081,-1.598,.428;-.7517,3.2052,-1.0326;-1.0383,2.5004,-.431;-1.1788,.7591,.6037;.3568,.9697,.9885;-1.1623,2.9775,-1.8733;-1.7597,.7783,1.3728;2.2405,-1.1718,1.3048;1.5469,-1.5572,1.8921;.1114,-2.0385,2.7473;.1356,-2.9982,2.8235;-.5145,-1.8727,2.03;1.8227,2.3223,-1.1081;1.8509,1.6452,-1.794;.9199,2.7146,-1.1839;1.6012,-2.2437,-1.1067;1.1207,-3.0447,-.8733;.9045,-1.6099,-1.3249;-1.4906,-.3093,-.3352;-.521,-.2562,-1.3571;-1.4312,-1.5823,.2808;-2.7605,-.1606,-.8954; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1772 GEPOL Volume 1151.7091 GEPOL Surface-area 847.2548 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02410676 812.24958111 -1670.27368787 -2806.87585632 1136.60216844 -0.07297995 -1710.71526651 852.69115975 2.00625425 51.000049147364 51.000049147364 102.000098294727 -54.236655870354 -4.635157080472 -58.871812950826 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6367 -681.5686 -681.3508 -531.3807 -530.5389 -530.4871 -530.4647 -530.4148 -530.3902 -530.3598 -191.9263 -35.4865 -34.2437 -34.0996 -31.8596 -30.7000 -30.5481 -30.4278 -30.2253 -30.0589 -29.9047 -17.3346 -17.1613 -16.9741 -16.2913 -16.2126 -16.1801 -16.0945 -16.0088 -15.7402 -15.0775 -14.9751 -13.5730 -13.1700 -12.9985 -12.8751 -12.6658 -12.6393 -12.4538 -12.4010 -12.2834 -11.8998 -11.8436 -11.4159 -11.1066 -10.5479 -10.3125 -10.2930 -10.2319 -10.2133 -10.1591 2.8418 3.7069 4.2301 4.8101 5.0467 6.0545 6.4917 6.6252 7.1293 7.4750 7.7035 8.2831 8.6321 9.2207 9.2811 9.5479 10.4049 10.9746 12.7427 13.1785 13.9582 15.1349 20.4258 21.6906 22.6952 22.8394 23.5047 23.6260 24.3500 24.4001 25.1162 25.5209 26.0697 26.2182 26.3793 26.5306 26.6711 27.0121 27.5800 27.8848 28.4084 28.5451 28.9002 29.5754 30.1172 30.5272 31.1301 31.1798 31.2765 31.5054 31.8996 32.2847 32.4226 32.8144 32.9373 33.0636 33.5636 34.0585 34.2141 34.5031 34.9607 35.1251 35.5224 36.0827 36.3377 36.8573 37.3540 37.6386 37.8854 38.5980 40.2010 40.7189 41.9423 42.6721 45.1872 46.2067 46.5027 46.8977 47.1178 47.4759 47.7756 47.9148 47.9305 48.0370 48.2328 48.2598 48.3890 48.4990 48.5851 48.6982 48.7433 48.9206 49.0181 49.0970 49.1644 49.4948 49.8355 50.0854 50.5132 51.0843 51.7055 52.5466 53.0491 53.2633 54.0452 54.6491 55.7475 56.5365 62.7299 65.5712 66.4200 66.8422 67.0779 67.0983 67.6811 68.4365 70.4896 71.1335 72.3884 72.6775 73.1770 73.3860 73.7377 74.4462 75.2583 77.7804 79.2904 84.1755 87.8280 89.0174 89.1302 270.5930 688.3928 689.5402 691.4203 693.1283 694.3962 696.6975 698.5676 890.2270 891.1571 898.9953 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.909140 0.507945 0.499996 0.469488 -0.891616 0.472696 -0.769638 0.514669 0.468306 0.485338 -0.933651 0.468353 -0.889272 0.469811 0.468748 -0.897637 0.471793 0.469888 -0.888182 0.468463 0.472032 0.707177 -0.415993 -0.420132 -0.399442 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9091 0.4921 0.5000 0.5305 8.8916 0.5273 8.7696 0.4853 0.5317 0.5147 8.9337 0.5316 8.8893 0.5302 0.5313 8.8976 0.5282 0.5301 8.8882 0.5315 0.5280 4.2928 9.4160 9.4201 9.3994 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9091 0.5079 0.5000 0.4695 -0.8916 0.4727 -0.7696 0.5147 0.4683 0.4853 -0.9337 0.4684 -0.8893 0.4698 0.4687 -0.8976 0.4718 0.4699 -0.8882 0.4685 0.4720 0.7072 -0.4160 -0.4201 -0.3994 1.6751 0.7632 0.7781 0.8066 1.6633 0.7889 1.8882 0.7610 0.7656 0.7464 1.6397 0.8067 1.6622 0.7643 0.7907 1.6722 0.7640 0.8041 1.6677 0.7660 0.7892 3.6529 0.9870 0.9864 1.0019 1.6751 0.7632 0.7781 0.8066 1.6633 0.7889 1.8882 0.7610 0.7656 0.7464 1.6397 0.8067 1.6622 0.7643 0.7907 1.6722 0.7640 0.8041 1.6677 0.7660 0.7892 3.6529 0.9870 0.9864 1.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.4775 0.5495 0.5749 0.2863 0.2286 0.6462 0.1591 0.7030 0.7665 0.1559 0.1796 0.7373 0.8448 0.6491 0.1573 0.7662 0.7134 0.7607 0.6480 0.7657 0.7088 0.8681 0.8741 0.9732 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010315749 -857.947629594732 13.67638 -13.65076 0.02562 3.16975 -4.24989 -1.08014 5.21410 -4.91928 0.29482 1.11994 2.84667 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3512,1.1129,1.0864;1.7871,.1383,1.1547;1.6341,1.5701,.2135;2.081,-1.598,.428;-.7517,3.2052,-1.0326;-1.0383,2.5004,-.431;-1.1788,.7591,.6037;.3568,.9697,.9885;-1.1623,2.9775,-1.8733;-1.7597,.7783,1.3728;2.2405,-1.1718,1.3048;1.5469,-1.5572,1.8921;.1114,-2.0385,2.7473;.1356,-2.9982,2.8235;-.5145,-1.8727,2.03;1.8227,2.3223,-1.1081;1.8509,1.6452,-1.794;.9199,2.7146,-1.1839;1.6012,-2.2437,-1.1067;1.1207,-3.0447,-.8733;.9045,-1.6099,-1.3249;-1.4906,-.3093,-.3352;-.521,-.2562,-1.3571;-1.4312,-1.5823,.2808;-2.7605,-.1606,-.8954; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 812.2495811118 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.973e-02 Time for diagonalization 0.011 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 0.022 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.3512,1.1129,1.0864;1.7871,.1383,1.1547;1.6341,1.5701,.2135;2.081,-1.598,.428;-.7517,3.2052,-1.0326;-1.0383,2.5004,-.431;-1.1788,.7591,.6037;.3568,.9697,.9885;-1.1623,2.9775,-1.8733;-1.7597,.7783,1.3728;2.2405,-1.1718,1.3048;1.5469,-1.5572,1.8921;.1114,-2.0385,2.7473;.1356,-2.9982,2.8235;-.5145,-1.8727,2.03;1.8227,2.3223,-1.1081;1.8509,1.6452,-1.794;.9199,2.7146,-1.1839;1.6012,-2.2437,-1.1067;1.1207,-3.0447,-.8733;.9045,-1.6099,-1.3249;-1.4906,-.3093,-.3352;-.521,-.2562,-1.3571;-1.4312,-1.5823,.2808;-2.7605,-.1606,-.8954; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1772 GEPOL Volume 1151.7091 GEPOL Surface-area 847.2548 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02414191 812.24958111 -1670.27372302 -2806.87744885 1136.60372583 -0.07298041 -1710.71747012 852.69332821 2.00625174 51.000049147719 51.000049147719 102.000098295438 -54.236719328538 -4.635159176799 -58.871878505337 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6368 -681.5692 -681.3502 -531.3806 -530.5383 -530.4898 -530.4810 -530.4143 -530.3891 -530.3596 -191.9251 -35.4861 -34.2435 -34.0991 -31.8594 -30.7014 -30.5488 -30.4321 -30.2253 -30.0598 -29.9047 -17.3343 -17.1611 -16.9740 -16.2939 -16.2132 -16.1808 -16.0951 -16.0091 -15.7413 -15.0773 -14.9747 -13.5729 -13.1709 -12.9986 -12.8750 -12.6659 -12.6390 -12.4552 -12.4028 -12.2840 -11.8996 -11.8443 -11.4157 -11.1065 -10.5477 -10.3126 -10.2970 -10.2337 -10.2133 -10.1590 2.8414 3.7062 4.2296 4.8089 5.0465 6.0541 6.4912 6.6240 7.1291 7.4749 7.7034 8.2831 8.6319 9.2207 9.2809 9.5479 10.4051 10.9746 12.7432 13.1791 13.9586 15.1355 20.4260 21.6904 22.6948 22.8393 23.5041 23.6255 24.3500 24.3996 25.1161 25.5202 26.0694 26.2161 26.3786 26.5293 26.6701 27.0118 27.5791 27.8845 28.4077 28.5449 28.9001 29.5752 30.1172 30.5271 31.1287 31.1794 31.2751 31.5047 31.8982 32.2831 32.4222 32.8143 32.9374 33.0637 33.5637 34.0583 34.2140 34.5028 34.9610 35.1252 35.5223 36.0823 36.3376 36.8574 37.3542 37.6387 37.8855 38.5979 40.2010 40.7189 41.9421 42.6712 45.1874 46.2069 46.5031 46.8979 47.1179 47.4754 47.7752 47.9126 47.9300 48.0358 48.2321 48.2594 48.3883 48.4974 48.5833 48.6979 48.7428 48.9201 49.0178 49.0970 49.1646 49.4947 49.8344 50.0833 50.5132 51.0838 51.7052 52.5463 53.0490 53.2630 54.0452 54.6473 55.7475 56.5367 62.7305 65.5715 66.4199 66.8396 67.0773 67.0974 67.6814 68.4365 70.4898 71.1336 72.3872 72.6775 73.1762 73.3847 73.7361 74.4463 75.2585 77.7806 79.2906 84.1760 87.8285 89.0180 89.1307 270.5941 688.3917 689.5352 691.4122 693.1283 694.3964 696.6966 698.5679 890.2269 891.1574 898.9954 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.909145 0.507936 0.499991 0.469471 -0.891595 0.472689 -0.769630 0.514671 0.468299 0.485324 -0.933628 0.468407 -0.889484 0.469882 0.468862 -0.897625 0.471798 0.469877 -0.888228 0.468489 0.472048 0.707188 -0.416003 -0.420142 -0.399451 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9091 0.4921 0.5000 0.5305 8.8916 0.5273 8.7696 0.4853 0.5317 0.5147 8.9336 0.5316 8.8895 0.5301 0.5311 8.8976 0.5282 0.5301 8.8882 0.5315 0.5280 4.2928 9.4160 9.4201 9.3995 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9091 0.5079 0.5000 0.4695 -0.8916 0.4727 -0.7696 0.5147 0.4683 0.4853 -0.9336 0.4684 -0.8895 0.4699 0.4689 -0.8976 0.4718 0.4699 -0.8882 0.4685 0.4720 0.7072 -0.4160 -0.4201 -0.3995 1.6751 0.7632 0.7781 0.8066 1.6633 0.7889 1.8882 0.7610 0.7656 0.7464 1.6397 0.8066 1.6620 0.7643 0.7906 1.6723 0.7640 0.8041 1.6677 0.7660 0.7892 3.6529 0.9870 0.9864 1.0019 1.6751 0.7632 0.7781 0.8066 1.6633 0.7889 1.8882 0.7610 0.7656 0.7464 1.6397 0.8066 1.6620 0.7643 0.7906 1.6723 0.7640 0.8041 1.6677 0.7660 0.7892 3.6529 0.9870 0.9864 1.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4775 0.5495 0.5749 0.2864 0.2286 0.6463 0.1591 0.7030 0.7665 0.1559 0.1796 0.7373 0.8448 0.6491 0.1573 0.7661 0.7133 0.7607 0.6480 0.7657 0.7088 0.8681 0.8741 0.9732 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010315749 -857.947664742523 13.67638 -13.65073 0.02565 3.16975 -4.24982 -1.08007 5.21410 -4.91928 0.29481 1.11988 2.84651