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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.229,-1.3523,.6096;-2.4424,-.8223,.1092;-.664,-.4113,1.4947;-1.5338,-2.5138,1.3296;-.2743,-1.5987,-.4527;-.5947,-2.2623,-1.075;1.7819,-.0334,1.8713;-1.0649,2.3669,-.0329;3.8464,.1173,-2.0929;.719,.5302,-2.0812;1.1933,1.1057,-1.4344;1.9952,2.0896,-.2332;2.3,1.3786,.3725;.4052,-.2229,-1.547;1.1752,2.4078,.1781;-.6783,2.5324,.8553;-.5677,1.6454,1.2193;2.658,.04,1.4796;2.7089,-.7342,.873;3.3299,-.5703,-2.5278;2.4288,-.1972,-2.5598;-3.5004,1.6969,1.6935;-3.3496,.8603,1.25;-2.6758,2.18,1.5506;-1.7345,1.8548,-1.6139;-2.2994,1.1421,-1.297;-.9192,1.4039,-1.9063;2.6097,-2.0614,-.2677;2.9221,-1.6108,-1.0776;1.6416,-2.0345,-.3321; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.5593920979 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 2.129e-02 Time for diagonalization 0.024 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.042 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.229,-1.3523,.6096;-2.4424,-.8223,.1092;-.664,-.4113,1.4947;-1.5338,-2.5138,1.3296;-.2743,-1.5987,-.4527;-.5947,-2.2623,-1.075;1.7819,-.0334,1.8713;-1.0649,2.3669,-.0329;3.8464,.1173,-2.0929;.719,.5302,-2.0812;1.1933,1.1057,-1.4344;1.9952,2.0896,-.2332;2.3,1.3786,.3725;.4052,-.2229,-1.547;1.1752,2.4078,.1781;-.6783,2.5324,.8553;-.5677,1.6454,1.2193;2.658,.04,1.4796;2.7089,-.7342,.873;3.3299,-.5703,-2.5278;2.4288,-.1972,-2.5598;-3.5004,1.6969,1.6935;-3.3496,.8603,1.25;-2.6758,2.18,1.5506;-1.7345,1.8548,-1.6139;-2.2994,1.1421,-1.297;-.9192,1.4039,-1.9063;2.6097,-2.0614,-.2677;2.9221,-1.6108,-1.0776;1.6416,-2.0345,-.3321; 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 2153 GEPOL Volume 1390.3722 GEPOL Surface-area 1012.1116 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1010.14575964 1056.55939210 -2066.70515173 -3520.65475923 1453.94960749 -0.12664040 -2014.06656118 1003.92080155 2.00620065 60.999865855130 60.999865855130 121.999731710260 -64.213288063773 -5.519211096302 -69.732499160075 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4839 -681.3837 -681.1788 -530.1720 -530.1327 -530.1069 -530.0397 -529.9897 -529.9758 -529.8798 -529.8240 -529.7364 -191.6957 -35.3078 -34.0567 -33.9089 -30.4124 -30.2457 -30.0740 -29.9458 -29.8802 -29.7740 -29.7058 -29.4835 -29.4068 -17.0688 -15.9271 -15.8626 -15.8038 -15.7431 -15.7260 -15.6735 -15.6306 -15.5788 -15.5079 -14.9015 -14.7753 -13.2034 -12.8736 -12.6900 -12.6090 -12.4760 -12.4536 -12.2874 -12.2457 -12.1779 -12.0957 -11.9396 -11.7346 -11.6712 -11.2353 -10.7665 -10.0809 -10.0039 -9.9664 -9.8935 -9.8665 -9.7917 -9.7724 -9.7674 -9.6930 2.5672 3.7147 4.2859 4.5024 5.2031 5.6181 6.2806 6.6104 6.7006 7.3747 7.6536 8.0500 8.2565 8.4547 8.5873 9.0803 9.1676 9.5172 9.7133 9.7596 10.8749 13.0419 13.4031 14.0616 15.2942 22.0834 22.5196 23.1782 23.7649 23.7931 23.9935 24.4264 24.9227 25.1293 25.2390 25.7810 25.9546 26.0068 26.1538 26.3572 26.6801 27.0135 27.3201 27.5581 27.7654 28.1418 28.3646 28.4822 28.6187 29.0933 29.1994 29.9894 30.1118 30.2736 30.4841 30.9750 31.2559 31.5245 31.6054 31.9084 32.1860 32.3521 32.6792 32.7734 33.0370 33.3299 33.5884 33.8497 34.5135 34.7926 35.1818 35.4838 35.5920 36.5032 37.2646 37.4007 37.6950 38.2621 39.2266 39.5133 40.0236 40.8876 41.0035 42.0059 42.6878 43.2875 45.1404 46.7592 46.8239 47.4518 47.8520 48.0611 48.1792 48.2952 48.3437 48.4283 48.4822 48.5799 48.7484 48.8045 48.8215 48.8896 48.9375 49.0646 49.1722 49.2079 49.2237 49.2668 49.3566 49.3754 49.4911 49.5896 49.6974 49.7594 49.9166 50.4079 50.6479 51.2084 51.5787 52.5292 52.5975 53.2620 53.5805 54.4893 54.7013 55.0243 55.6168 56.4760 57.2987 63.4523 65.8567 66.6256 66.9671 67.1993 67.6080 67.6241 68.0640 68.9883 69.1741 69.9561 70.7356 72.0933 72.9259 73.4558 73.5293 73.7193 74.1691 74.4729 74.6697 75.3340 75.6440 84.9726 87.5521 89.2101 89.3454 271.1673 688.1072 688.8800 690.8148 691.9412 693.3648 694.6119 695.1276 695.5924 696.6558 890.2344 891.0406 898.8693 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.687574 -0.423126 -0.415770 -0.408385 -0.752555 0.474194 0.450642 0.452250 0.459695 -0.932816 0.452497 -0.937689 0.450474 0.463207 0.441953 -0.916996 0.453910 -0.918639 0.453715 -0.901001 0.453691 -0.935299 0.446152 0.433758 -0.908237 0.455819 0.454174 -0.936194 0.448305 0.454698 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3124 9.4231 9.4158 9.4084 8.7526 0.5258 0.5494 0.5478 0.5403 8.9328 0.5475 8.9377 0.5495 0.5368 0.5580 8.9170 0.5461 8.9186 0.5463 8.9010 0.5463 8.9353 0.5538 0.5662 8.9082 0.5442 0.5458 8.9362 0.5517 0.5453 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6876 -0.4231 -0.4158 -0.4084 -0.7526 0.4742 0.4506 0.4522 0.4597 -0.9328 0.4525 -0.9377 0.4505 0.4632 0.4420 -0.9170 0.4539 -0.9186 0.4537 -0.9010 0.4537 -0.9353 0.4462 0.4338 -0.9082 0.4558 0.4542 -0.9362 0.4483 0.4547 3.6780 0.9776 0.9865 0.9885 1.9023 0.7540 0.7913 0.8235 0.7742 1.6465 0.8255 1.6023 0.8256 0.8054 0.8250 1.6401 0.8033 1.6198 0.8236 1.6400 0.8161 1.5373 0.8060 0.8276 1.6352 0.7902 0.8184 1.6058 0.8261 0.8098 3.6780 0.9776 0.9865 0.9885 1.9023 0.7540 0.7913 0.8235 0.7742 1.6465 0.8255 1.6023 0.8256 0.8054 0.8250 1.6401 0.8033 1.6198 0.8236 1.6400 0.8161 1.5373 0.8060 0.8276 1.6352 0.7902 0.8184 1.6058 0.8261 0.8098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8668 0.8638 0.9583 0.9102 0.7448 0.1103 0.7666 0.6690 0.1515 0.7733 0.6494 0.6850 0.1193 0.1327 0.1701 0.6711 0.7127 0.1545 0.1110 0.7328 0.6600 0.1648 0.6945 0.1424 0.7599 0.7472 0.7579 0.6840 0.6843 0.7101 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 26 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.013196065 -1010.055921984241 14.25662 -13.47007 0.78655 11.93952 -12.69642 -0.75690 -9.21383 7.74638 -1.46745 1.82893 4.64876 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2221,-1.3514,.6132;-2.4307,-.8088,.1119;-.651,-.4168,1.503;-1.5404,-2.5134,1.3286;-.2699,-1.5973,-.4505;-.5921,-2.2546,-1.0769;1.7855,-.0359,1.8737;-1.0728,2.3694,-.027;3.8472,.1087,-2.1038;.7202,.5281,-2.0814;1.1876,1.1092,-1.4355;1.9931,2.0874,-.2339;2.2982,1.3774,.3723;.4074,-.2231,-1.5433;1.175,2.4085,.1793;-.6718,2.5365,.8538;-.5675,1.6496,1.2202;2.6598,.0398,1.4782;2.709,-.7342,.8722;3.3204,-.5753,-2.5306;2.4245,-.1932,-2.5556;-3.5083,1.6897,1.6929;-3.3591,.8566,1.2366;-2.6843,2.171,1.5515;-1.7307,1.857,-1.6168;-2.2934,1.1427,-1.2996;-.9143,1.4061,-1.9067;2.6094,-2.062,-.2653;2.9171,-1.6111,-1.0765;1.6414,-2.0343,-.329; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.7863328956 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 2.130e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.037 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2221,-1.3514,.6132;-2.4307,-.8088,.1119;-.651,-.4168,1.503;-1.5404,-2.5134,1.3286;-.2699,-1.5973,-.4505;-.5921,-2.2546,-1.0769;1.7855,-.0359,1.8737;-1.0728,2.3694,-.027;3.8472,.1087,-2.1038;.7202,.5281,-2.0814;1.1876,1.1092,-1.4355;1.9931,2.0874,-.2339;2.2982,1.3774,.3723;.4074,-.2231,-1.5433;1.175,2.4085,.1793;-.6718,2.5365,.8538;-.5675,1.6496,1.2202;2.6598,.0398,1.4782;2.709,-.7342,.8722;3.3204,-.5753,-2.5306;2.4245,-.1932,-2.5556;-3.5083,1.6897,1.6929;-3.3591,.8566,1.2366;-2.6843,2.171,1.5515;-1.7307,1.857,-1.6168;-2.2934,1.1427,-1.2996;-.9143,1.4061,-1.9067;2.6094,-2.062,-.2653;2.9171,-1.6111,-1.0765;1.6414,-2.0343,-.329; 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 2151 GEPOL Volume 1390.6621 GEPOL Surface-area 1011.6100 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14594129 1056.78633290 -2066.93227419 -3521.10541229 1454.17313810 -0.12662727 -2014.07171109 1003.92576980 2.00619585 60.999873491428 60.999873491428 121.999746982856 -64.213950623716 -5.519305376095 -69.733255999811 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4896 -681.3915 -681.1871 -530.1540 -530.1345 -530.1066 -530.0375 -529.9864 -529.9705 -529.8776 -529.8147 -529.7581 -191.7094 -35.3029 -34.0550 -33.9095 -30.4173 -30.2488 -30.0777 -29.9494 -29.8822 -29.7832 -29.7160 -29.4886 -29.4058 -17.0760 -15.9249 -15.8619 -15.7975 -15.7412 -15.7263 -15.6708 -15.6260 -15.5778 -15.5026 -14.8986 -14.7740 -13.2076 -12.8781 -12.6964 -12.6185 -12.4782 -12.4556 -12.2881 -12.2492 -12.1829 -12.0991 -11.9490 -11.7355 -11.6751 -11.2399 -10.7714 -10.0797 -10.0009 -9.9744 -9.8928 -9.8672 -9.7896 -9.7803 -9.7721 -9.6886 2.5707 3.7136 4.2928 4.5146 5.2044 5.6192 6.2893 6.6128 6.7130 7.3698 7.6414 8.0735 8.2686 8.4653 8.5807 9.0911 9.1669 9.5378 9.6856 9.7662 10.8826 13.0377 13.3873 14.0302 15.2615 22.0764 22.5038 23.1842 23.7551 23.7919 23.9768 24.4324 24.9169 25.1260 25.2400 25.7786 25.9571 26.0055 26.1541 26.3631 26.6957 27.0173 27.3197 27.5714 27.7751 28.1461 28.3843 28.4911 28.6296 29.1019 29.2221 29.9788 30.1291 30.2275 30.5015 30.9783 31.2891 31.5416 31.6218 31.9011 32.2049 32.3660 32.6827 32.7822 33.0406 33.3280 33.5801 33.8747 34.5147 34.7784 35.1747 35.4816 35.6024 36.5029 37.2611 37.4039 37.6876 38.2587 39.2425 39.5537 40.0498 40.8997 40.9960 42.0281 42.7068 43.2779 45.1234 46.7412 46.7905 47.4364 47.8522 48.0582 48.1666 48.2818 48.3303 48.4241 48.4743 48.5698 48.7385 48.8052 48.8228 48.8914 48.9403 49.0528 49.1657 49.2059 49.2184 49.2572 49.3415 49.3546 49.4777 49.5849 49.6869 49.7760 49.9099 50.4120 50.6571 51.1941 51.5616 52.5132 52.6147 53.2720 53.5860 54.5010 54.7031 55.0121 55.5898 56.4584 57.3154 63.4590 65.8142 66.5819 67.0825 67.1866 67.5986 67.6346 68.0764 68.9919 69.1653 69.9972 70.7593 72.0884 72.9944 73.4186 73.5737 73.7438 74.1939 74.4376 74.6911 75.3782 75.6870 84.9753 87.5040 89.1822 89.3178 271.1262 688.1199 688.9296 690.8080 691.9584 693.3697 694.6224 695.1434 695.6273 696.6907 890.1925 891.0086 898.8314 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.689251 -0.423457 -0.416574 -0.408896 -0.751957 0.474468 0.450440 0.452142 0.459494 -0.932853 0.452793 -0.938235 0.450341 0.463385 0.442197 -0.916612 0.453775 -0.918739 0.453714 -0.901521 0.453841 -0.934491 0.446208 0.433622 -0.908488 0.455572 0.453957 -0.936363 0.448160 0.454828 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3107 9.4235 9.4166 9.4089 8.7520 0.5255 0.5496 0.5479 0.5405 8.9329 0.5472 8.9382 0.5497 0.5366 0.5578 8.9166 0.5462 8.9187 0.5463 8.9015 0.5462 8.9345 0.5538 0.5664 8.9085 0.5444 0.5460 8.9364 0.5518 0.5452 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6893 -0.4235 -0.4166 -0.4089 -0.7520 0.4745 0.4504 0.4521 0.4595 -0.9329 0.4528 -0.9382 0.4503 0.4634 0.4422 -0.9166 0.4538 -0.9187 0.4537 -0.9015 0.4538 -0.9345 0.4462 0.4336 -0.9085 0.4556 0.4540 -0.9364 0.4482 0.4548 3.6755 0.9774 0.9854 0.9881 1.9033 0.7537 0.7917 0.8236 0.7743 1.6470 0.8252 1.6018 0.8258 0.8052 0.8249 1.6398 0.8031 1.6196 0.8237 1.6393 0.8163 1.5382 0.8061 0.8270 1.6347 0.7905 0.8186 1.6058 0.8263 0.8097 3.6755 0.9774 0.9854 0.9881 1.9033 0.7537 0.7917 0.8236 0.7743 1.6470 0.8252 1.6018 0.8258 0.8052 0.8249 1.6398 0.8031 1.6196 0.8237 1.6393 0.8163 1.5382 0.8061 0.8270 1.6347 0.7905 0.8186 1.6058 0.8263 0.8097 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8650 0.8633 0.9577 0.9106 0.7445 0.1105 0.7665 0.6697 0.1510 0.7736 0.6488 0.6845 0.1207 0.1328 0.1704 0.6712 0.7119 0.1546 0.1119 0.7336 0.6599 0.1651 0.6935 0.1425 0.7592 0.7489 0.7579 0.6842 0.6843 0.7097 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 26 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.013201665 -1010.056054332291 14.19367 -13.43063 0.76304 11.93071 -12.67721 -0.74650 -9.24049 7.77773 -1.46276 1.81085 4.60281 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.207,-1.3475,.6207;-2.4079,-.7825,.1202;-.6266,-.4274,1.5229;-1.5459,-2.5134,1.3233;-.2585,-1.5911,-.4446;-.5837,-2.2371,-1.0797;1.7921,-.0408,1.8779;-1.0604,2.3763,-.0259;3.846,.0887,-2.1307;.7207,.5298,-2.0799;1.1898,1.1089,-1.4342;1.9861,2.0878,-.2311;2.2919,1.3773,.3736;.4087,-.2207,-1.5394;1.1673,2.4078,.1826;-.6708,2.5438,.8585;-.5646,1.6556,1.2209;2.6634,.0401,1.4766;2.7115,-.7333,.871;3.2983,-.5891,-2.5404;2.4092,-.1921,-2.5478;-3.5305,1.6721,1.6843;-3.3751,.8473,1.2091;-2.7072,2.1545,1.5561;-1.726,1.8635,-1.6209;-2.2828,1.1446,-1.304;-.9071,1.4149,-1.9082;2.6086,-2.0638,-.26;2.9075,-1.6138,-1.0749;1.6403,-2.0345,-.321; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1057.1497549028 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 2.129e-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 0.021 sec Total time needed 0.033 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.207,-1.3475,.6207;-2.4079,-.7825,.1202;-.6266,-.4274,1.5229;-1.5459,-2.5134,1.3233;-.2585,-1.5911,-.4446;-.5837,-2.2371,-1.0797;1.7921,-.0408,1.8779;-1.0604,2.3763,-.0259;3.846,.0887,-2.1307;.7207,.5298,-2.0799;1.1898,1.1089,-1.4342;1.9861,2.0878,-.2311;2.2919,1.3773,.3736;.4087,-.2207,-1.5394;1.1673,2.4078,.1826;-.6708,2.5438,.8585;-.5646,1.6556,1.2209;2.6634,.0401,1.4766;2.7115,-.7333,.871;3.2983,-.5891,-2.5404;2.4092,-.1921,-2.5478;-3.5305,1.6721,1.6843;-3.3751,.8473,1.2091;-2.7072,2.1545,1.5561;-1.726,1.8635,-1.6209;-2.2828,1.1446,-1.304;-.9071,1.4149,-1.9082;2.6086,-2.0638,-.26;2.9075,-1.6138,-1.0749;1.6403,-2.0345,-.321; 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 2153 GEPOL Volume 1390.8340 GEPOL Surface-area 1010.3931 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14620623 1057.14975490 -2067.29596113 -3521.80568190 1454.50972077 -0.12699692 -2014.07385409 1003.92764786 2.00619423 60.999860845744 60.999860845744 121.999721691487 -64.214105987172 -5.519404417318 -69.733510404490 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4961 -681.4003 -681.1993 -530.1428 -530.1291 -530.1149 -530.0424 -529.9987 -529.9658 -529.8747 -529.8128 -529.7704 -191.7342 -35.2932 -34.0510 -33.9103 -30.4246 -30.2490 -30.0802 -29.9552 -29.8849 -29.7992 -29.7295 -29.4942 -29.4074 -17.0906 -15.9191 -15.8608 -15.7940 -15.7429 -15.7199 -15.6617 -15.6157 -15.5765 -15.4898 -14.8933 -14.7726 -13.2157 -12.8798 -12.7042 -12.6302 -12.4878 -12.4592 -12.2978 -12.2550 -12.1881 -12.1076 -11.9588 -11.7371 -11.6816 -11.2475 -10.7810 -10.0773 -10.0005 -9.9783 -9.8952 -9.8690 -9.7902 -9.7888 -9.7794 -9.6893 2.5734 3.7185 4.2987 4.5285 5.2054 5.6181 6.3021 6.6108 6.7453 7.3508 7.6182 8.1012 8.2819 8.4792 8.5665 9.1019 9.1601 9.5626 9.6405 9.7850 10.8904 13.0348 13.3594 13.9898 15.2049 22.0665 22.4926 23.1827 23.7432 23.7766 23.9573 24.4460 24.9207 25.1203 25.2376 25.7705 25.9627 26.0095 26.1582 26.3698 26.7304 27.0235 27.3251 27.5766 27.7859 28.1396 28.3926 28.4983 28.6406 29.1143 29.2646 29.9733 30.1505 30.2017 30.5301 30.9669 31.3421 31.5600 31.6396 31.8956 32.2233 32.3859 32.6838 32.7955 33.0555 33.3197 33.5643 33.9022 34.5212 34.7646 35.1675 35.4819 35.6168 36.5044 37.2523 37.4255 37.6650 38.2575 39.2781 39.6306 40.1056 40.9126 41.0048 42.0552 42.7228 43.3380 45.1021 46.6982 46.7312 47.4171 47.8503 48.0521 48.1535 48.2685 48.3127 48.4222 48.4601 48.5491 48.7412 48.8060 48.8336 48.8887 48.9409 49.0461 49.1593 49.1986 49.2052 49.2480 49.3053 49.3223 49.4676 49.5785 49.6920 49.7440 49.9023 50.4144 50.6633 51.1667 51.5384 52.4841 52.6623 53.2857 53.5823 54.5229 54.7228 54.9803 55.5443 56.4254 57.2944 63.4856 65.7444 66.5662 67.1360 67.2588 67.5346 67.6594 68.0860 68.9308 69.2059 70.0253 70.8089 72.0928 73.0757 73.3700 73.6333 73.7795 74.1915 74.4125 74.7060 75.4133 75.7341 85.0009 87.4268 89.1215 89.2652 271.0545 688.1409 689.0117 690.8010 691.9858 693.3775 694.6305 695.1788 695.6769 696.7305 890.1236 890.9542 898.7628 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.692333 -0.424234 -0.417918 -0.409710 -0.750688 0.475197 0.450114 0.451843 0.459285 -0.932857 0.453251 -0.938573 0.450331 0.463782 0.442083 -0.915647 0.453669 -0.918977 0.453679 -0.902770 0.454107 -0.933878 0.446111 0.433539 -0.909130 0.454965 0.453925 -0.936836 0.447778 0.455225 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3077 9.4242 9.4179 9.4097 8.7507 0.5248 0.5499 0.5482 0.5407 8.9329 0.5467 8.9386 0.5497 0.5362 0.5579 8.9156 0.5463 8.9190 0.5463 8.9028 0.5459 8.9339 0.5539 0.5665 8.9091 0.5450 0.5461 8.9368 0.5522 0.5448 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6923 -0.4242 -0.4179 -0.4097 -0.7507 0.4752 0.4501 0.4518 0.4593 -0.9329 0.4533 -0.9386 0.4503 0.4638 0.4421 -0.9156 0.4537 -0.9190 0.4537 -0.9028 0.4541 -0.9339 0.4461 0.4335 -0.9091 0.4550 0.4539 -0.9368 0.4478 0.4552 3.6708 0.9771 0.9837 0.9874 1.9055 0.7531 0.7923 0.8238 0.7743 1.6480 0.8248 1.6015 0.8258 0.8048 0.8253 1.6399 0.8027 1.6193 0.8239 1.6377 0.8167 1.5389 0.8069 0.8260 1.6336 0.7912 0.8185 1.6057 0.8267 0.8094 3.6708 0.9771 0.9837 0.9874 1.9055 0.7531 0.7923 0.8238 0.7743 1.6480 0.8248 1.6015 0.8258 0.8048 0.8253 1.6399 0.8027 1.6193 0.8239 1.6377 0.8167 1.5389 0.8069 0.8260 1.6336 0.7912 0.8185 1.6057 0.8267 0.8094 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8611 0.8623 0.9566 0.9115 0.7437 0.1112 0.7662 0.6713 0.1499 0.7740 0.6477 0.6836 0.1234 0.1328 0.1711 0.6711 0.7109 0.1547 0.1134 0.7348 0.6597 0.1656 0.6910 0.1428 0.7579 0.7516 0.7582 0.6842 0.6846 0.7087 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 26 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.013213699 -1010.056169316800 14.09546 -13.31763 0.77783 11.89545 -12.63939 -0.74395 -9.31560 7.83817 -1.47743 1.82792 4.64620 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1943,-1.3439,.6266;-2.3925,-.767,.1299;-.6119,-.4354,1.5406;-1.5398,-2.516,1.3157;-.2471,-1.5822,-.4391;-.573,-2.2211,-1.0813;1.7957,-.0444,1.8801;-1.0638,2.383,-.0184;3.8419,.0683,-2.1573;.7248,.533,-2.0777;1.1894,1.1153,-1.4311;1.9845,2.0884,-.2277;2.2887,1.3779,.3779;.4094,-.2144,-1.5345;1.1649,2.4094,.1843;-.6599,2.55,.8595;-.5665,1.6622,1.2268;2.666,.04,1.4774;2.7151,-.7331,.8711;3.2782,-.6057,-2.5523;2.3926,-.1988,-2.5467;-3.5558,1.6568,1.6674;-3.386,.8356,1.1916;-2.731,2.1421,1.5595;-1.7184,1.8717,-1.6263;-2.2733,1.1517,-1.3083;-.899,1.4223,-1.9115;2.6081,-2.0661,-.2552;2.9014,-1.6191,-1.0742;1.6392,-2.0343,-.3119; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1057.2666071136 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 2.124e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.240 sec Total time needed 0.256 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1943,-1.3439,.6266;-2.3925,-.767,.1299;-.6119,-.4354,1.5406;-1.5398,-2.516,1.3157;-.2471,-1.5822,-.4391;-.573,-2.2211,-1.0813;1.7957,-.0444,1.8801;-1.0638,2.383,-.0184;3.8419,.0683,-2.1573;.7248,.533,-2.0777;1.1894,1.1153,-1.4311;1.9845,2.0884,-.2277;2.2887,1.3779,.3779;.4094,-.2144,-1.5345;1.1649,2.4094,.1843;-.6599,2.55,.8595;-.5665,1.6622,1.2268;2.666,.04,1.4774;2.7151,-.7331,.8711;3.2782,-.6057,-2.5523;2.3926,-.1988,-2.5467;-3.5558,1.6568,1.6674;-3.386,.8356,1.1916;-2.731,2.1421,1.5595;-1.7184,1.8717,-1.6263;-2.2733,1.1517,-1.3083;-.899,1.4223,-1.9115;2.6081,-2.0661,-.2552;2.9014,-1.6191,-1.0742;1.6392,-2.0343,-.3119; 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 2154 GEPOL Volume 1390.9022 GEPOL Surface-area 1010.4179 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14634771 1057.26660711 -2067.41295482 -3522.03650120 1454.62354638 -0.12701701 -2014.07191469 1003.92556698 2.00619646 60.999861879113 60.999861879113 121.999723758226 -64.213842182316 -5.519487317845 -69.733329500161 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4968 -681.4072 -681.2005 -530.1334 -530.1246 -530.1227 -530.0454 -530.0150 -529.9648 -529.8711 -529.8032 -529.7810 -191.7421 -35.2897 -34.0479 -33.9122 -30.4240 -30.2406 -30.0755 -29.9519 -29.8831 -29.8102 -29.7454 -29.4913 -29.4023 -17.0995 -15.9133 -15.8516 -15.7906 -15.7469 -15.7112 -15.6555 -15.6073 -15.5726 -15.4910 -14.8917 -14.7733 -13.2211 -12.8833 -12.7090 -12.6380 -12.4869 -12.4616 -12.2962 -12.2514 -12.1934 -12.1094 -11.9643 -11.7385 -11.6831 -11.2505 -10.7854 -10.0713 -9.9939 -9.9863 -9.8944 -9.8675 -9.7973 -9.7886 -9.7819 -9.6840 2.5735 3.7147 4.3035 4.5375 5.2088 5.6056 6.3042 6.6105 6.7632 7.3228 7.6078 8.1150 8.2951 8.4950 8.5591 9.0981 9.1552 9.5751 9.6361 9.7915 10.8970 13.0420 13.3512 13.9909 15.1849 22.0567 22.4748 23.1887 23.7367 23.7677 23.9391 24.4595 24.9141 25.1194 25.2371 25.7536 25.9592 26.0109 26.1545 26.3784 26.7513 27.0203 27.3181 27.5710 27.7892 28.1028 28.3884 28.4982 28.6460 29.1272 29.2935 29.9658 30.1253 30.1867 30.5515 30.9604 31.3855 31.5650 31.6471 31.8876 32.2314 32.4032 32.6822 32.7987 33.0578 33.3163 33.5548 33.9344 34.5297 34.7395 35.1733 35.4802 35.6197 36.5053 37.2511 37.4461 37.6487 38.2522 39.3058 39.6796 40.1479 40.8942 40.9945 42.0813 42.7133 43.3116 45.1073 46.6697 46.7129 47.4150 47.8545 48.0558 48.1578 48.2609 48.3009 48.4180 48.4562 48.5456 48.7372 48.8119 48.8384 48.8904 48.9487 49.0292 49.1479 49.1886 49.1980 49.2362 49.2915 49.3095 49.4661 49.5779 49.6888 49.7686 49.8998 50.4076 50.6801 51.1399 51.5020 52.4514 52.7003 53.3131 53.5798 54.5241 54.7303 54.9576 55.4931 56.4222 57.2722 63.5245 65.7263 66.5298 67.1186 67.3528 67.4831 67.6822 68.1027 68.8872 69.2191 70.0670 70.8567 72.1110 73.1376 73.3599 73.6632 73.7849 74.1444 74.3954 74.7101 75.4371 75.7643 85.0407 87.4016 89.0914 89.2440 271.0296 688.1659 689.0581 690.7839 691.9815 693.3737 694.6086 695.2068 695.6991 696.7840 890.0990 890.9383 898.7363 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.693553 -0.424658 -0.418507 -0.409749 -0.749882 0.475855 0.449935 0.451615 0.459030 -0.933086 0.453495 -0.939431 0.450098 0.464168 0.442489 -0.915241 0.453663 -0.919157 0.453613 -0.904199 0.454467 -0.932747 0.446428 0.433560 -0.909327 0.454556 0.453773 -0.937376 0.447404 0.455660 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3064 9.4247 9.4185 9.4097 8.7499 0.5241 0.5501 0.5484 0.5410 8.9331 0.5465 8.9394 0.5499 0.5358 0.5575 8.9152 0.5463 8.9192 0.5464 8.9042 0.5455 8.9327 0.5536 0.5664 8.9093 0.5454 0.5462 8.9374 0.5526 0.5443 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6936 -0.4247 -0.4185 -0.4097 -0.7499 0.4759 0.4499 0.4516 0.4590 -0.9331 0.4535 -0.9394 0.4501 0.4642 0.4425 -0.9152 0.4537 -0.9192 0.4536 -0.9042 0.4545 -0.9327 0.4464 0.4336 -0.9093 0.4546 0.4538 -0.9374 0.4474 0.4557 3.6688 0.9771 0.9828 0.9873 1.9071 0.7525 0.7928 0.8239 0.7745 1.6487 0.8246 1.6008 0.8261 0.8044 0.8253 1.6390 0.8022 1.6191 0.8240 1.6359 0.8168 1.5401 0.8072 0.8244 1.6330 0.7915 0.8187 1.6053 0.8270 0.8091 3.6688 0.9771 0.9828 0.9873 1.9071 0.7525 0.7928 0.8239 0.7745 1.6487 0.8246 1.6008 0.8261 0.8044 0.8253 1.6390 0.8022 1.6191 0.8240 1.6359 0.8168 1.5401 0.8072 0.8244 1.6330 0.7915 0.8187 1.6053 0.8270 0.8091 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8589 0.8623 0.9565 0.9116 0.7430 0.1120 0.7659 0.6726 0.1488 0.7743 0.6466 0.6824 0.1259 0.1328 0.1721 0.6712 0.7090 0.1548 0.1154 0.7360 0.6595 0.1659 0.6885 0.1429 0.7564 0.7548 0.7586 0.6845 0.6849 0.7075 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 26 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.013214042 -1010.056249777076 13.98290 -13.24036 0.74254 11.88620 -12.61638 -0.73018 -9.35631 7.90216 -1.45416 1.78860 4.54626 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1801,-1.3421,.6336;-2.3788,-.7594,.1442;-.6021,-.4458,1.562;-1.5232,-2.5249,1.3035;-.2324,-1.567,-.4331;-.5564,-2.1999,-1.0829;1.799,-.0458,1.8825;-1.0579,2.3923,-.0127;3.8318,.0365,-2.196;.7316,.5412,-2.073;1.1962,1.1256,-1.4268;1.9822,2.093,-.2206;2.2881,1.3804,.382;.4117,-.2019,-1.5259;1.1607,2.4098,.1919;-.652,2.5573,.8644;-.5679,1.6705,1.2359;2.6689,.0419,1.4798;2.7207,-.732,.8738;3.2487,-.6326,-2.5716;2.367,-.2135,-2.5495;-3.587,1.6354,1.6451;-3.3975,.8203,1.1687;-2.7652,2.131,1.5579;-1.7097,1.885,-1.6316;-2.2629,1.1638,-1.3131;-.8889,1.4365,-1.9145;2.6085,-2.0681,-.2482;2.896,-1.6292,-1.074;1.6385,-2.0324,-.2967; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1057.1555262191 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 2.113e-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 0.016 sec Total time needed 0.029 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1801,-1.3421,.6336;-2.3788,-.7594,.1442;-.6021,-.4458,1.562;-1.5232,-2.5249,1.3035;-.2324,-1.567,-.4331;-.5564,-2.1999,-1.0829;1.799,-.0458,1.8825;-1.0579,2.3923,-.0127;3.8318,.0365,-2.196;.7316,.5412,-2.073;1.1962,1.1256,-1.4268;1.9822,2.093,-.2206;2.2881,1.3804,.382;.4117,-.2019,-1.5259;1.1607,2.4098,.1919;-.652,2.5573,.8644;-.5679,1.6705,1.2359;2.6689,.0419,1.4798;2.7207,-.732,.8738;3.2487,-.6326,-2.5716;2.367,-.2135,-2.5495;-3.587,1.6354,1.6451;-3.3975,.8203,1.1687;-2.7652,2.131,1.5579;-1.7097,1.885,-1.6316;-2.2629,1.1638,-1.3131;-.8889,1.4365,-1.9145;2.6085,-2.0681,-.2482;2.896,-1.6292,-1.074;1.6385,-2.0324,-.2967; 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 2157 GEPOL Volume 1390.6300 GEPOL Surface-area 1011.2586 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14642154 1057.15552622 -2067.30194776 -3521.81159492 1454.50964715 -0.12714773 -2014.07118693 1003.92476539 2.00619733 60.999863746162 60.999863746162 121.999727492325 -64.213849182390 -5.519632328061 -69.733481510452 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4949 -681.4112 -681.1992 -530.1288 -530.1204 -530.1186 -530.0460 -530.0296 -529.9652 -529.8650 -529.7990 -529.7867 -191.7391 -35.2935 -34.0468 -33.9181 -30.4207 -30.2286 -30.0676 -29.9424 -29.8803 -29.8183 -29.7602 -29.4816 -29.3946 -17.1058 -15.9100 -15.8370 -15.7950 -15.7527 -15.7030 -15.6530 -15.6002 -15.5698 -15.4968 -14.8944 -14.7775 -13.2275 -12.8816 -12.7128 -12.6423 -12.4845 -12.4645 -12.2957 -12.2426 -12.1922 -12.1077 -11.9656 -11.7398 -11.6836 -11.2513 -10.7860 -10.0623 -9.9891 -9.9877 -9.8923 -9.8647 -9.8019 -9.7918 -9.7761 -9.6795 2.5702 3.7096 4.3031 4.5486 5.2118 5.5916 6.3063 6.6086 6.7874 7.2861 7.5993 8.1254 8.3124 8.5082 8.5536 9.0879 9.1593 9.5853 9.6409 9.7939 10.9189 13.0527 13.3534 14.0189 15.1882 22.0481 22.4647 23.1979 23.7318 23.7561 23.9266 24.4799 24.8988 25.1210 25.2343 25.7331 25.9545 26.0199 26.1513 26.3832 26.7696 27.0091 27.3108 27.5468 27.7849 28.0408 28.3584 28.5012 28.6480 29.1432 29.3283 29.9585 30.0855 30.1892 30.5700 30.9500 31.4290 31.5589 31.6399 31.8740 32.2425 32.4136 32.6815 32.7969 33.0585 33.3118 33.5505 33.9641 34.5377 34.7131 35.1841 35.4838 35.6155 36.5119 37.2573 37.4772 37.6411 38.2396 39.3173 39.7247 40.1941 40.8124 40.9913 42.1017 42.6578 43.3063 45.1258 46.6642 46.7230 47.4223 47.8647 48.0683 48.1769 48.2604 48.2981 48.4187 48.4595 48.5435 48.7410 48.8201 48.8438 48.8901 48.9576 49.0140 49.1474 49.1801 49.1934 49.2423 49.2884 49.3044 49.4714 49.5787 49.6921 49.7769 49.9027 50.3972 50.6988 51.1100 51.4664 52.3986 52.7371 53.3283 53.5941 54.5254 54.7322 54.9292 55.4370 56.4269 57.2499 63.5654 65.7461 66.5284 67.1290 67.4257 67.4559 67.7205 68.1057 68.8173 69.2213 70.0869 70.9100 72.1534 73.2218 73.3777 73.6735 73.7926 74.0864 74.3792 74.7308 75.4361 75.7937 85.0872 87.4118 89.0834 89.2632 271.0411 688.1757 689.1072 690.7623 691.9693 693.3736 694.5697 695.2503 695.7036 696.8327 890.1160 890.9502 898.7414 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.693283 -0.424508 -0.418495 -0.409107 -0.749498 0.476406 0.449829 0.451389 0.458644 -0.933626 0.453781 -0.940082 0.449994 0.464578 0.442705 -0.914636 0.453740 -0.919274 0.453527 -0.905991 0.454867 -0.931970 0.446891 0.433806 -0.909386 0.454250 0.453786 -0.938106 0.446993 0.456209 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3067 9.4245 9.4185 9.4091 8.7495 0.5236 0.5502 0.5486 0.5414 8.9336 0.5462 8.9401 0.5500 0.5354 0.5573 8.9146 0.5463 8.9193 0.5465 8.9060 0.5451 8.9320 0.5531 0.5662 8.9094 0.5457 0.5462 8.9381 0.5530 0.5438 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6933 -0.4245 -0.4185 -0.4091 -0.7495 0.4764 0.4498 0.4514 0.4586 -0.9336 0.4538 -0.9401 0.4500 0.4646 0.4427 -0.9146 0.4537 -0.9193 0.4535 -0.9060 0.4549 -0.9320 0.4469 0.4338 -0.9094 0.4543 0.4538 -0.9381 0.4470 0.4562 3.6690 0.9776 0.9826 0.9879 1.9084 0.7520 0.7931 0.8240 0.7747 1.6492 0.8243 1.6005 0.8262 0.8040 0.8256 1.6382 0.8015 1.6191 0.8240 1.6336 0.8169 1.5411 0.8076 0.8225 1.6324 0.7914 0.8186 1.6046 0.8275 0.8087 3.6690 0.9776 0.9826 0.9879 1.9084 0.7520 0.7931 0.8240 0.7747 1.6492 0.8243 1.6005 0.8262 0.8040 0.8256 1.6382 0.8015 1.6191 0.8240 1.6336 0.8169 1.5411 0.8076 0.8225 1.6324 0.7914 0.8186 1.6046 0.8275 0.8087 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8582 0.8637 0.9573 0.9105 0.7425 0.1134 0.7656 0.6740 0.1476 0.7747 0.6452 0.6807 0.1290 0.1325 0.1735 0.6713 0.7071 0.1548 0.1177 0.7374 0.6594 0.1661 0.6854 0.1430 0.7546 0.7582 0.7595 0.6847 0.6852 0.7059 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 26 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.013205320 -1010.056319908338 13.87478 -13.14963 0.72515 11.91476 -12.62116 -0.70640 -9.41297 7.97657 -1.43640 1.75730 4.46670 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1758,-1.3457,.6361;-2.3783,-.7695,.151;-.6068,-.4538,1.5717;-1.508,-2.5373,1.2927;-.224,-1.5555,-.4311;-.5432,-2.1886,-1.0834;1.8006,-.0411,1.883;-1.0531,2.3972,-.0091;3.8187,.0137,-2.2218;.7382,.5503,-2.068;1.208,1.1334,-1.423;1.9837,2.0988,-.2145;2.2914,1.3864,.3877;.4138,-.1896,-1.519;1.16,2.4118,.1976;-.6472,2.5601,.8683;-.5737,1.6751,1.246;2.672,.0455,1.4832;2.7252,-.7284,.8765;3.229,-.6542,-2.5863;2.3486,-.2312,-2.5573;-3.6029,1.6256,1.6271;-3.3984,.8104,1.1606;-2.7856,2.1303,1.55;-1.7046,1.8953,-1.6316;-2.2607,1.1757,-1.3147;-.884,1.4465,-1.914;2.6099,-2.0675,-.2429;2.8954,-1.6376,-1.0741;1.6394,-2.0304,-.2857; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.7323013721 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 2.106e-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 0.022 sec Total time needed 0.034 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1758,-1.3457,.6361;-2.3783,-.7695,.151;-.6068,-.4538,1.5717;-1.508,-2.5373,1.2927;-.224,-1.5555,-.4311;-.5432,-2.1886,-1.0834;1.8006,-.0411,1.883;-1.0531,2.3972,-.0091;3.8187,.0137,-2.2218;.7382,.5503,-2.068;1.208,1.1334,-1.423;1.9837,2.0988,-.2145;2.2914,1.3864,.3877;.4138,-.1896,-1.519;1.16,2.4118,.1976;-.6472,2.5601,.8683;-.5737,1.6751,1.246;2.672,.0455,1.4832;2.7252,-.7284,.8765;3.229,-.6542,-2.5863;2.3486,-.2312,-2.5573;-3.6029,1.6256,1.6271;-3.3984,.8104,1.1606;-2.7856,2.1303,1.55;-1.7046,1.8953,-1.6316;-2.2607,1.1757,-1.3147;-.884,1.4465,-1.914;2.6099,-2.0675,-.2429;2.8954,-1.6376,-1.0741;1.6394,-2.0304,-.2857; 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 2160 GEPOL Volume 1390.6546 GEPOL Surface-area 1012.6461 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14632168 1056.73230137 -2066.87862305 -3520.96874764 1454.09012459 -0.12707198 -2014.07657328 1003.93025161 2.00619173 60.999870524751 60.999870524751 121.999741049503 -64.214836570710 -5.519761075748 -69.734597646458 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4894 -681.4106 -681.1964 -530.1255 -530.1191 -530.0997 -530.0415 -530.0342 -529.9673 -529.8577 -529.7979 -529.7849 -191.7257 -35.3028 -34.0506 -33.9241 -30.4170 -30.2232 -30.0635 -29.9356 -29.8784 -29.8187 -29.7687 -29.4739 -29.3876 -17.1020 -15.9119 -15.8290 -15.8028 -15.7556 -15.7044 -15.6584 -15.6031 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0.446818 0.456452 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3082 9.4238 9.4176 9.4082 8.7504 0.5237 0.5501 0.5486 0.5417 8.9342 0.5462 8.9404 0.5500 0.5353 0.5571 8.9144 0.5463 8.9192 0.5465 8.9067 0.5450 8.9315 0.5528 0.5659 8.9090 0.5457 0.5461 8.9385 0.5532 0.5435 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6918 -0.4238 -0.4176 -0.4082 -0.7504 0.4763 0.4499 0.4514 0.4583 -0.9342 0.4538 -0.9404 0.4500 0.4647 0.4429 -0.9144 0.4537 -0.9192 0.4535 -0.9067 0.4550 -0.9315 0.4472 0.4341 -0.9090 0.4543 0.4539 -0.9385 0.4468 0.4565 3.6712 0.9784 0.9833 0.9888 1.9078 0.7521 0.7929 0.8239 0.7749 1.6489 0.8244 1.6005 0.8261 0.8039 0.8257 1.6376 0.8011 1.6192 0.8240 1.6328 0.8171 1.5416 0.8077 0.8214 1.6326 0.7909 0.8185 1.6042 0.8277 0.8086 3.6712 0.9784 0.9833 0.9888 1.9078 0.7521 0.7929 0.8239 0.7749 1.6489 0.8244 1.6005 0.8261 0.8039 0.8257 1.6376 0.8011 1.6192 0.8240 1.6328 0.8171 1.5416 0.8077 0.8214 1.6326 0.7909 0.8185 1.6042 0.8277 0.8086 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8598 0.8664 0.9585 0.9080 0.7426 0.1143 0.7657 0.6741 0.1473 0.7750 0.6445 0.6796 0.1304 0.1322 0.1743 0.6713 0.7060 0.1547 0.1189 0.7385 0.6596 0.1659 0.6842 0.1429 0.7538 0.7598 0.7602 0.6848 0.6856 0.7050 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 26 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.013187601 -1010.056363962704 13.84180 -13.13171 0.71008 11.98821 -12.67265 -0.68444 -9.42278 8.00561 -1.41716 1.72656 4.38857 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1749,-1.3518,.6373;-2.3788,-.78,.1527;-.6135,-.4652,1.5809;-1.5012,-2.5521,1.2797;-.217,-1.5465,-.4296;-.5311,-2.1793,-1.0849;1.8044,-.0332,1.8851;-1.0481,2.3998,-.0056;3.8124,-.012,-2.2535;.7431,.5584,-2.0622;1.2168,1.1421,-1.4196;1.9857,2.106,-.2091;2.297,1.3936,.3913;.4164,-.1784,-1.5104;1.1599,2.4133,.2039;-.6444,2.5616,.8728;-.5789,1.6785,1.2554;2.6765,.0521,1.4863;2.7298,-.722,.8799;3.208,-.6781,-2.6;2.3329,-.2425,-2.5621;-3.6143,1.6168,1.6093;-3.3923,.8012,1.1505;-2.8043,2.1339,1.541;-1.7016,1.9045,-1.6277;-2.2608,1.1858,-1.3146;-.8807,1.4564,-1.9095;2.6118,-2.065,-.236;2.8938,-1.6443,-1.0729;1.6412,-2.0278,-.2737; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.1709480825 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 2.107e-02 Time for diagonalization 0.013 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 0.027 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1749,-1.3518,.6373;-2.3788,-.78,.1527;-.6135,-.4652,1.5809;-1.5012,-2.5521,1.2797;-.217,-1.5465,-.4296;-.5311,-2.1793,-1.0849;1.8044,-.0332,1.8851;-1.0481,2.3998,-.0056;3.8124,-.012,-2.2535;.7431,.5584,-2.0622;1.2168,1.1421,-1.4196;1.9857,2.106,-.2091;2.297,1.3936,.3913;.4164,-.1784,-1.5104;1.1599,2.4133,.2039;-.6444,2.5616,.8728;-.5789,1.6785,1.2554;2.6765,.0521,1.4863;2.7298,-.722,.8799;3.208,-.6781,-2.6;2.3329,-.2425,-2.5621;-3.6143,1.6168,1.6093;-3.3923,.8012,1.1505;-2.8043,2.1339,1.541;-1.7016,1.9045,-1.6277;-2.2608,1.1858,-1.3146;-.8807,1.4564,-1.9095;2.6118,-2.065,-.236;2.8938,-1.6443,-1.0729;1.6412,-2.0278,-.2737; 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 2159 GEPOL Volume 1390.9418 GEPOL Surface-area 1014.4582 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14618825 1056.17094808 -2066.31713633 -3519.86267300 1453.54553667 -0.12708425 -2014.07551635 1003.92932810 2.00619253 60.999883206613 60.999883206613 121.999766413226 -64.214829933011 -5.519770399574 -69.734600332585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4877 -681.4127 -681.1993 -530.1214 -530.1188 -530.1001 -530.0373 -530.0354 -529.9680 -529.8491 -529.7970 -529.7902 -191.7239 -35.3081 -34.0557 -33.9294 -30.4138 -30.2189 -30.0590 -29.9268 -29.8774 -29.8140 -29.7693 -29.4666 -29.3823 -17.0958 -15.9149 -15.8176 -15.8089 -15.7566 -15.7048 -15.6589 -15.6032 -15.5658 -15.5161 -14.9039 -14.7840 -13.2361 -12.8714 -12.7137 -12.6425 -12.4753 -12.4657 -12.2866 -12.2303 -12.1864 -12.0974 -11.9585 -11.7449 -11.6857 -11.2514 -10.7781 -10.0532 -9.9841 -9.9823 -9.8854 -9.8589 -9.8054 -9.7876 -9.7683 -9.6725 2.5623 3.6997 4.2892 4.5654 5.2125 5.5808 6.3084 6.5969 6.7984 7.2470 7.5919 8.1327 8.3358 8.5126 8.5497 9.0902 9.1720 9.5966 9.6632 9.7921 10.9642 13.0374 13.3679 14.0783 15.2268 22.0420 22.4652 23.2103 23.7131 23.7547 23.9434 24.5066 24.8660 25.1280 25.2296 25.7147 25.9515 26.0382 26.1464 26.3847 26.7659 26.9977 27.3053 27.4987 27.7511 27.9675 28.3102 28.4939 28.6346 29.1701 29.3600 29.9386 30.0693 30.1861 30.5709 30.9641 31.4597 31.5285 31.6148 31.8501 32.2566 32.4148 32.6518 32.7881 33.0523 33.3199 33.5722 33.9734 34.5419 34.6828 35.1896 35.4723 35.5708 36.5173 37.2474 37.4876 37.6604 38.2025 39.2761 39.7170 40.1960 40.6328 40.9840 42.0816 42.5485 43.2679 45.1608 46.6768 46.7172 47.4470 47.8886 48.0896 48.2028 48.2745 48.3098 48.4286 48.4698 48.5521 48.7439 48.8178 48.8570 48.8894 48.9620 48.9967 49.1678 49.1764 49.2047 49.2701 49.2876 49.3128 49.4779 49.5823 49.6868 49.7848 49.9198 50.3718 50.7272 51.0778 51.4412 52.3438 52.7356 53.3518 53.6334 54.5322 54.7046 54.9146 55.3948 56.4179 57.2446 63.4864 65.8429 66.5711 67.2184 67.4313 67.5537 67.7502 68.1086 68.7880 69.1884 70.0771 70.9410 72.1856 73.3010 73.4197 73.6215 73.8168 74.0816 74.3435 74.7738 75.4325 75.8242 85.0554 87.5051 89.1108 89.3240 271.0755 688.1601 689.1348 690.7535 691.9308 693.3701 694.5392 695.2824 695.6873 696.8619 890.1944 890.9989 898.8162 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.691832 -0.423301 -0.417090 -0.407937 -0.751625 0.476098 0.449964 0.451578 0.458197 -0.934647 0.453837 -0.940529 0.449987 0.464703 0.442854 -0.914333 0.453593 -0.918996 0.453543 -0.907359 0.455102 -0.931553 0.447469 0.434422 -0.908713 0.454442 0.454034 -0.938874 0.446752 0.456552 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3082 9.4233 9.4171 9.4079 8.7516 0.5239 0.5500 0.5484 0.5418 8.9346 0.5462 8.9405 0.5500 0.5353 0.5571 8.9143 0.5464 8.9190 0.5465 8.9074 0.5449 8.9316 0.5525 0.5656 8.9087 0.5456 0.5460 8.9389 0.5532 0.5434 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6918 -0.4233 -0.4171 -0.4079 -0.7516 0.4761 0.4500 0.4516 0.4582 -0.9346 0.4538 -0.9405 0.4500 0.4647 0.4429 -0.9143 0.4536 -0.9190 0.4535 -0.9074 0.4551 -0.9316 0.4475 0.4344 -0.9087 0.4544 0.4540 -0.9389 0.4468 0.4566 3.6715 0.9791 0.9836 0.9892 1.9066 0.7523 0.7926 0.8238 0.7750 1.6487 0.8244 1.6005 0.8261 0.8039 0.8258 1.6370 0.8008 1.6194 0.8240 1.6319 0.8171 1.5416 0.8078 0.8204 1.6329 0.7905 0.8184 1.6037 0.8279 0.8086 3.6715 0.9791 0.9836 0.9892 1.9066 0.7523 0.7926 0.8238 0.7750 1.6487 0.8244 1.6005 0.8261 0.8039 0.8258 1.6370 0.8008 1.6194 0.8240 1.6319 0.8171 1.5416 0.8078 0.8204 1.6329 0.7905 0.8184 1.6037 0.8279 0.8086 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8608 0.8691 0.9588 0.9051 0.7428 0.1152 0.7660 0.6738 0.1475 0.7752 0.6441 0.6787 0.1317 0.1319 0.1749 0.6714 0.7053 0.1546 0.1197 0.7399 0.6597 0.1658 0.6829 0.1430 0.7527 0.7609 0.7607 0.6849 0.6857 0.7045 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 26 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.013168479 -1010.056377290984 13.85214 -13.13498 0.71716 12.08670 -12.74033 -0.65362 -9.41913 8.01375 -1.40539 1.70782 4.34094 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1795,-1.3599,.6347;-2.3831,-.7903,.1479;-.6232,-.4776,1.5841;-1.504,-2.5661,1.2668;-.2153,-1.5447,-.4308;-.5252,-2.178,-1.0875;1.8096,-.0223,1.8881;-1.0467,2.3978,-.0021;3.8047,-.0267,-2.2692;.7453,.5634,-2.0574;1.2225,1.1462,-1.4167;1.9889,2.1131,-.2067;2.3038,1.4015,.3926;.4177,-.1722,-1.5046;1.1618,2.4155,.2077;-.6432,2.5604,.8764;-.5826,1.6791,1.2627;2.6816,.0605,1.4884;2.7331,-.714,.8828;3.1984,-.6922,-2.609;2.3255,-.2545,-2.5653;-3.6146,1.617,1.5947;-3.3794,.7975,1.1485;-2.81,2.1418,1.5308;-1.7016,1.909,-1.6192;-2.2652,1.1915,-1.3113;-.8815,1.4605,-1.9022;2.6142,-2.0598,-.2312;2.8917,-1.6459,-1.0728;1.6437,-2.025,-.2653; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.6107099527 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 2.111e-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 0.013 sec Total time needed 0.026 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1795,-1.3599,.6347;-2.3831,-.7903,.1479;-.6232,-.4776,1.5841;-1.504,-2.5661,1.2668;-.2153,-1.5447,-.4308;-.5252,-2.178,-1.0875;1.8096,-.0223,1.8881;-1.0467,2.3978,-.0021;3.8047,-.0267,-2.2692;.7453,.5634,-2.0574;1.2225,1.1462,-1.4167;1.9889,2.1131,-.2067;2.3038,1.4015,.3926;.4177,-.1722,-1.5046;1.1618,2.4155,.2077;-.6432,2.5604,.8764;-.5826,1.6791,1.2627;2.6816,.0605,1.4884;2.7331,-.714,.8828;3.1984,-.6922,-2.609;2.3255,-.2545,-2.5653;-3.6146,1.617,1.5947;-3.3794,.7975,1.1485;-2.81,2.1418,1.5308;-1.7016,1.909,-1.6192;-2.2652,1.1915,-1.3113;-.8815,1.4605,-1.9022;2.6142,-2.0598,-.2312;2.8917,-1.6459,-1.0728;1.6437,-2.025,-.2653; 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 2164 GEPOL Volume 1391.3797 GEPOL Surface-area 1015.9239 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14601496 1055.61070995 -2065.75672491 -3518.73947287 1452.98274796 -0.12707376 -2014.07902847 1003.93301351 2.00618866 60.999888508882 60.999888508882 121.999777017764 -64.215508192347 -5.519757236948 -69.735265429295 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4833 -681.4150 -681.2014 -530.1255 -530.1123 -530.0872 -530.0331 -530.0314 -529.9691 -529.8467 -529.7957 -529.7896 -191.7228 -35.3089 -34.0580 -33.9315 -30.4150 -30.2241 -30.0621 -29.9280 -29.8783 -29.8092 -29.7662 -29.4668 -29.3806 -17.0862 -15.9223 -15.8162 -15.8099 -15.7585 -15.7090 -15.6634 -15.6042 -15.5643 -15.5201 -14.9048 -14.7820 -13.2371 -12.8664 -12.7136 -12.6435 -12.4732 -12.4660 -12.2843 -12.2292 -12.1902 -12.0932 -11.9538 -11.7476 -11.6867 -11.2522 -10.7745 -10.0528 -9.9859 -9.9788 -9.8847 -9.8579 -9.8050 -9.7854 -9.7685 -9.6713 2.5598 3.7000 4.2806 4.5750 5.2163 5.5818 6.3114 6.5912 6.7944 7.2384 7.5880 8.1355 8.3413 8.5089 8.5461 9.1026 9.1742 9.5984 9.6722 9.7924 10.9761 13.0181 13.3673 14.0898 15.2339 22.0453 22.4677 23.2091 23.7019 23.7520 23.9576 24.5134 24.8621 25.1275 25.2248 25.7234 25.9534 26.0462 26.1513 26.3867 26.7580 26.9982 27.3103 27.4916 27.7401 27.9588 28.2969 28.4900 28.6212 29.1817 29.3683 29.9283 30.0845 30.1923 30.5672 30.9836 31.4593 31.5247 31.6093 31.8431 32.2576 32.4149 32.6347 32.7846 33.0528 33.3282 33.5861 33.9716 34.5399 34.6793 35.1881 35.4623 35.5599 36.5172 37.2366 37.4820 37.6662 38.1826 39.2480 39.6929 40.1562 40.5838 40.9768 42.0626 42.5170 43.2461 45.1693 46.6633 46.6906 47.4496 47.8963 48.0898 48.2003 48.2811 48.3127 48.4323 48.4704 48.5526 48.7432 48.8113 48.8573 48.8893 48.9618 48.9885 49.1648 49.1780 49.2135 49.2704 49.2992 49.3094 49.4775 49.5788 49.6799 49.7799 49.9279 50.3605 50.7349 51.0700 51.4399 52.3302 52.7261 53.3745 53.6449 54.5384 54.6893 54.9266 55.3990 56.4054 57.2451 63.4130 65.8732 66.5972 67.2425 67.4344 67.6081 67.7753 68.1089 68.8121 69.1774 70.0753 70.9281 72.1703 73.2991 73.4200 73.6046 73.8394 74.1103 74.3431 74.7936 75.4349 75.8210 85.0039 87.5338 89.1072 89.3241 271.0585 688.1473 689.1401 690.7720 691.9202 693.3717 694.5548 695.2831 695.6813 696.8538 890.2078 891.0050 898.8381 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.692203 -0.423068 -0.416735 -0.407984 -0.752829 0.475700 0.450115 0.451872 0.458090 -0.934851 0.453666 -0.940562 0.450048 0.464613 0.442761 -0.914409 0.453336 -0.918729 0.453658 -0.907029 0.454942 -0.931752 0.447546 0.434588 -0.908288 0.454679 0.454161 -0.938916 0.446643 0.456532 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3078 9.4231 9.4167 9.4080 8.7528 0.5243 0.5499 0.5481 0.5419 8.9349 0.5463 8.9406 0.5500 0.5354 0.5572 8.9144 0.5467 8.9187 0.5463 8.9070 0.5451 8.9318 0.5525 0.5654 8.9083 0.5453 0.5458 8.9389 0.5534 0.5435 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6922 -0.4231 -0.4167 -0.4080 -0.7528 0.4757 0.4501 0.4519 0.4581 -0.9349 0.4537 -0.9406 0.4500 0.4646 0.4428 -0.9144 0.4533 -0.9187 0.4537 -0.9070 0.4549 -0.9318 0.4475 0.4346 -0.9083 0.4547 0.4542 -0.9389 0.4466 0.4565 3.6713 0.9795 0.9837 0.9893 1.9053 0.7526 0.7920 0.8236 0.7750 1.6483 0.8247 1.6005 0.8260 0.8040 0.8259 1.6367 0.8006 1.6196 0.8239 1.6324 0.8173 1.5414 0.8080 0.8202 1.6337 0.7902 0.8182 1.6035 0.8280 0.8086 3.6713 0.9795 0.9837 0.9893 1.9053 0.7526 0.7920 0.8236 0.7750 1.6483 0.8247 1.6005 0.8260 0.8040 0.8259 1.6367 0.8006 1.6196 0.8239 1.6324 0.8173 1.5414 0.8080 0.8202 1.6337 0.7902 0.8182 1.6035 0.8280 0.8086 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8613 0.8716 0.9588 0.9028 0.7433 0.1156 0.7666 0.6726 0.1483 0.7753 0.6445 0.6784 0.1317 0.1316 0.1749 0.6716 0.7054 0.1545 0.1198 0.7411 0.6599 0.1655 0.6833 0.1430 0.7522 0.7610 0.7607 0.6849 0.6858 0.7046 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 26 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.013153437 -1010.056379670049 13.89998 -13.17704 0.72294 12.17989 -12.82092 -0.64104 -9.37417 7.98754 -1.38663 1.69006 4.29579 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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1795,-1.3599,.6347;-2.3831,-.7903,.1479;-.6232,-.4776,1.5841;-1.504,-2.5661,1.2668;-.2153,-1.5447,-.4308;-.5252,-2.178,-1.0875;1.8096,-.0223,1.8881;-1.0467,2.3978,-.0021;3.8047,-.0267,-2.2692;.7453,.5634,-2.0574;1.2225,1.1462,-1.4167;1.9889,2.1131,-.2067;2.3038,1.4015,.3926;.4177,-.1722,-1.5046;1.1618,2.4155,.2077;-.6432,2.5604,.8764;-.5826,1.6791,1.2627;2.6816,.0605,1.4884;2.7331,-.714,.8828;3.1984,-.6922,-2.609;2.3255,-.2545,-2.5653;-3.6146,1.617,1.5947;-3.3794,.7975,1.1485;-2.81,2.1418,1.5308;-1.7016,1.909,-1.6192;-2.2652,1.1915,-1.3113;-.8815,1.4605,-1.9022;2.6142,-2.0598,-.2312;2.8917,-1.6459,-1.0728;1.6437,-2.025,-.2653; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.6107099527 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 2.111e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.045 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1795,-1.3599,.6347;-2.3831,-.7903,.1479;-.6232,-.4776,1.5841;-1.504,-2.5661,1.2668;-.2153,-1.5447,-.4308;-.5252,-2.178,-1.0875;1.8096,-.0223,1.8881;-1.0467,2.3978,-.0021;3.8047,-.0267,-2.2692;.7453,.5634,-2.0574;1.2225,1.1462,-1.4167;1.9889,2.1131,-.2067;2.3038,1.4015,.3926;.4177,-.1722,-1.5046;1.1618,2.4155,.2077;-.6432,2.5604,.8764;-.5826,1.6791,1.2627;2.6816,.0605,1.4884;2.7331,-.714,.8828;3.1984,-.6922,-2.609;2.3255,-.2545,-2.5653;-3.6146,1.617,1.5947;-3.3794,.7975,1.1485;-2.81,2.1418,1.5308;-1.7016,1.909,-1.6192;-2.2652,1.1915,-1.3113;-.8815,1.4605,-1.9022;2.6142,-2.0598,-.2312;2.8917,-1.6459,-1.0728;1.6437,-2.025,-.2653; 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 2164 GEPOL Volume 1391.3797 GEPOL Surface-area 1015.9239 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14600737 1055.61070995 -2065.75671733 -3518.73867091 1452.98195359 -0.12707486 -2014.07849752 1003.93249015 2.00618918 60.999888508600 60.999888508600 121.999777017200 -64.215494184932 -5.519757261427 -69.735251446359 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.446657 0.456542 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3079 9.4231 9.4167 9.4080 8.7527 0.5244 0.5499 0.5481 0.5419 8.9348 0.5463 8.9406 0.5500 0.5354 0.5572 8.9144 0.5467 8.9187 0.5463 8.9071 0.5450 8.9318 0.5525 0.5654 8.9083 0.5453 0.5458 8.9390 0.5533 0.5435 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6921 -0.4231 -0.4167 -0.4080 -0.7527 0.4756 0.4501 0.4519 0.4581 -0.9348 0.4537 -0.9406 0.4500 0.4646 0.4428 -0.9144 0.4533 -0.9187 0.4537 -0.9071 0.4550 -0.9318 0.4475 0.4346 -0.9083 0.4547 0.4542 -0.9390 0.4467 0.4565 3.6714 0.9794 0.9838 0.9893 1.9054 0.7527 0.7920 0.8236 0.7750 1.6483 0.8247 1.6005 0.8260 0.8041 0.8260 1.6367 0.8006 1.6196 0.8239 1.6323 0.8173 1.5414 0.8080 0.8202 1.6336 0.7902 0.8182 1.6034 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