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:-.3029,-1.3396,.2491;.4615,-1.602,-.9051;-1.6632,-1.2468,-.1265;-.1734,-2.4426,1.1181;.1721,-.1179,.8531;-.2513,.0597,1.7179;3.1511,-1.3533,.9924;-1.1636,1.9059,-1.1916;1.3312,1.088,-2.6573;-3.0876,1.5082,1.2368;-2.3848,1.9321,.714;1.9037,2.3837,-1.5507;2.3214,1.8088,-.8843;-3.243,.6797,.7683;1.0249,2.5584,-1.1756;-.7753,2.2799,-.3745;-.3935,1.4946,.0608;3.1793,-2.2807,1.2715;2.2514,-2.5236,1.341;.9448,.3458,-3.1695;.9857,-.4003,-2.5608;2.7824,.5585,.4748;1.8432,.35,.67;3.0871,1.0627,1.2363;-1.7174,.8737,-2.6087;-.7992,.6733,-2.8899;-1.9646,.1198,-2.0625;-1.3406,.4038,3.1424;-1.6568,-.5018,3.2658;-2.0175,.8134,2.5662; 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 1064.3367504081 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.958e-02 Time for diagonalization 0.030 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.062 sec Total time needed 0.093 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:-.3029,-1.3396,.2491;.4615,-1.602,-.9051;-1.6632,-1.2468,-.1265;-.1734,-2.4426,1.1181;.1721,-.1179,.8531;-.2513,.0597,1.7179;3.1511,-1.3533,.9924;-1.1636,1.9059,-1.1916;1.3312,1.088,-2.6573;-3.0876,1.5082,1.2368;-2.3848,1.9321,.714;1.9037,2.3837,-1.5507;2.3214,1.8088,-.8843;-3.243,.6797,.7683;1.0249,2.5584,-1.1756;-.7753,2.2799,-.3745;-.3935,1.4946,.0608;3.1793,-2.2807,1.2715;2.2514,-2.5236,1.341;.9448,.3458,-3.1695;.9857,-.4003,-2.5608;2.7824,.5585,.4748;1.8432,.35,.67;3.0871,1.0627,1.2363;-1.7174,.8737,-2.6087;-.7992,.6733,-2.8899;-1.9646,.1198,-2.0625;-1.3406,.4038,3.1424;-1.6568,-.5018,3.2658;-2.0175,.8134,2.5662; 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 2175 GEPOL Volume 1394.6792 GEPOL Surface-area 1019.3289 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14404887 1064.33675041 -2074.48079927 -3537.10655876 1462.62575949 -0.12772278 -2014.05672862 1003.91267975 2.00620708 60.999977171893 60.999977171893 121.999954343787 -64.213323771039 -5.519100028497 -69.732423799536 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 -681.2966 -681.2146 -681.1711 -530.2271 -530.2118 -530.1236 -530.0143 -529.9897 -529.9512 -529.9325 -529.7280 -529.6872 -191.5503 -35.1669 -33.8986 -33.7974 -30.3909 -30.2565 -30.1774 -29.9349 -29.8919 -29.8142 -29.6518 -29.5324 -29.2829 -16.9218 -16.1306 -15.8756 -15.7801 -15.7348 -15.7193 -15.6480 -15.5810 -15.5335 -15.3548 -14.7856 -14.6540 -13.1361 -12.6780 -12.6398 -12.5456 -12.5024 -12.4519 -12.3223 -12.2698 -12.2067 -12.1128 -11.9646 -11.5748 -11.5389 -11.1393 -10.7180 -10.1017 -10.0504 -9.9595 -9.9278 -9.8816 -9.8412 -9.7495 -9.7196 -9.5974 2.7082 3.7196 4.0654 4.8188 5.1009 5.4225 5.9626 6.4443 6.9397 7.3549 7.7115 7.9793 8.4206 8.4925 8.7912 8.9177 9.2208 9.3448 9.5972 9.8981 11.5090 13.1499 13.7575 14.4449 15.4891 22.4787 23.0172 23.3592 23.5163 23.9124 24.1981 24.3092 24.5345 25.1235 25.4815 25.6393 26.2044 26.2529 26.4650 26.6656 26.8879 26.9987 27.1438 27.6797 27.7466 27.8525 28.3348 28.4852 28.5249 28.9733 29.3131 29.9560 30.3138 30.4481 30.6326 30.6812 31.0787 31.3422 31.4829 31.7800 32.1382 32.2967 32.7962 32.9023 33.0627 33.2472 33.4690 33.7173 34.0900 34.6076 34.7971 35.3517 36.0951 36.5926 36.7825 37.3423 37.6259 38.2966 39.1566 39.2795 39.7614 40.6426 41.0575 41.1433 42.0203 43.1366 45.4315 46.5889 46.9553 47.3083 47.8022 48.1325 48.1951 48.2127 48.2882 48.3204 48.3445 48.5215 48.6858 48.7436 48.7452 48.8782 48.9257 49.0179 49.1316 49.1460 49.2081 49.2475 49.4322 49.4613 49.4734 49.6394 49.8270 49.9687 50.0860 50.1022 50.6756 51.7362 52.0805 52.7738 53.4142 54.0088 54.0956 54.4878 55.1308 55.5331 55.7902 57.0443 58.2153 63.7058 66.1302 66.5006 67.3103 67.6037 67.7059 68.2742 68.4496 69.0740 69.3084 69.6912 69.9850 72.1080 72.8769 73.1195 73.6732 73.7862 74.0852 74.4241 74.6311 74.8320 75.9122 85.6621 87.7396 89.2788 89.3802 271.1044 687.1929 689.5208 690.3709 692.8022 693.3018 693.4639 694.7208 695.9406 697.1757 890.9628 891.7242 899.4309 -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 0.673460 -0.418607 -0.422292 -0.421433 -0.796278 0.473164 0.437371 0.447313 0.449544 -0.898058 0.450038 -0.926698 0.448814 0.457309 0.443724 -0.927367 0.460392 -0.941591 0.450042 -0.925632 0.451488 -0.901640 0.480660 0.463267 -0.919356 0.451340 0.453762 -0.907059 0.460988 0.453335 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 4.3265 9.4186 9.4223 9.4214 8.7963 0.5268 0.5626 0.5527 0.5505 8.8981 0.5500 8.9267 0.5512 0.5427 0.5563 8.9274 0.5396 8.9416 0.5500 8.9256 0.5485 8.9016 0.5193 0.5367 8.9194 0.5487 0.5462 8.9071 0.5390 0.5467 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 0.6735 -0.4186 -0.4223 -0.4214 -0.7963 0.4732 0.4374 0.4473 0.4495 -0.8981 0.4500 -0.9267 0.4488 0.4573 0.4437 -0.9274 0.4604 -0.9416 0.4500 -0.9256 0.4515 -0.9016 0.4807 0.4633 -0.9194 0.4513 0.4538 -0.9071 0.4610 0.4533 3.7064 0.9811 0.9758 0.9728 1.8546 0.7940 0.8294 0.8274 0.8271 1.6421 0.8191 1.6132 0.8214 0.7821 0.8233 1.6426 0.8093 1.5312 0.7963 1.6131 0.8027 1.6736 0.7874 0.7706 1.6183 0.8245 0.7925 1.6344 0.7729 0.8192 3.7064 0.9811 0.9758 0.9728 1.8546 0.7940 0.8294 0.8274 0.8271 1.6421 0.8191 1.6132 0.8214 0.7821 0.8233 1.6426 0.8093 1.5312 0.7963 1.6131 0.8027 1.6736 0.7874 0.7706 1.6183 0.8245 0.7925 1.6344 0.7729 0.8192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8861 0.8945 0.9099 0.8998 0.6444 0.1150 0.1318 0.1419 0.7305 0.1007 0.6810 0.1452 0.1548 0.6734 0.7035 0.7670 0.1384 0.1148 0.7005 0.7136 0.1203 0.1081 0.6819 0.7667 0.7437 0.1529 0.6443 0.7704 0.6719 0.7583 0.7722 0.6807 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 6 21 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 14 15 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013106559 -1010.054903763956 3.21049 -4.34127 -1.13078 15.70867 -15.16394 0.54473 0.04028 1.66033 1.70061 2.11364 5.37244 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:-.2997,-1.3382,.2442;.4634,-1.597,-.9124;-1.6611,-1.2442,-.1288;-.1693,-2.444,1.1098;.1763,-.1181,.851;-.2484,.0576,1.7158;3.1522,-1.3533,.9903;-1.1655,1.902,-1.1915;1.3296,1.0854,-2.6532;-3.0833,1.5099,1.2389;-2.3825,1.927,.7087;1.9032,2.3808,-1.5473;2.3201,1.8062,-.88;-3.2524,.6851,.7708;1.0245,2.5563,-1.1724;-.7807,2.2768,-.3729;-.394,1.4926,.0606;3.1808,-2.2785,1.2731;2.254,-2.5207,1.3499;.9416,.344,-3.165;.9782,-.4007,-2.5541;2.784,.5555,.4772;1.8436,.3471,.67;3.0843,1.0633,1.2379;-1.7176,.8781,-2.6096;-.8001,.6749,-2.8912;-1.968,.1225,-2.0674;-1.3331,.4024,3.1289;-1.6594,-.4916,3.2811;-2.0157,.8104,2.559; 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 1065.0818422583 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.956e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.040 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:-.2997,-1.3382,.2442;.4634,-1.597,-.9124;-1.6611,-1.2442,-.1288;-.1693,-2.444,1.1098;.1763,-.1181,.851;-.2484,.0576,1.7158;3.1522,-1.3533,.9903;-1.1655,1.902,-1.1915;1.3296,1.0854,-2.6532;-3.0833,1.5099,1.2389;-2.3825,1.927,.7087;1.9032,2.3808,-1.5473;2.3201,1.8062,-.88;-3.2524,.6851,.7708;1.0245,2.5563,-1.1724;-.7807,2.2768,-.3729;-.394,1.4926,.0606;3.1808,-2.2785,1.2731;2.254,-2.5207,1.3499;.9416,.344,-3.165;.9782,-.4007,-2.5541;2.784,.5555,.4772;1.8436,.3471,.67;3.0843,1.0633,1.2379;-1.7176,.8781,-2.6096;-.8001,.6749,-2.8912;-1.968,.1225,-2.0674;-1.3331,.4024,3.1289;-1.6594,-.4916,3.2811;-2.0157,.8104,2.559; 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 2178 GEPOL Volume 1393.7788 GEPOL Surface-area 1018.3096 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14440332 1065.08184226 -2075.22624558 -3538.63900622 1463.41276065 -0.12772013 -2014.06774832 1003.92334500 2.00619675 60.999966138996 60.999966138996 121.999932277992 -64.215235839594 -5.519593191703 -69.734829031297 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 -681.3042 -681.2110 -681.1725 -530.2244 -530.2020 -530.0994 -530.0120 -529.9885 -529.9479 -529.9373 -529.7198 -529.6751 -191.5554 -35.1654 -33.9017 -33.7950 -30.3984 -30.2635 -30.1789 -29.9453 -29.8943 -29.8142 -29.6549 -29.5317 -29.2774 -16.9231 -16.1283 -15.8878 -15.7886 -15.7409 -15.7212 -15.6498 -15.5805 -15.5392 -15.3545 -14.7825 -14.6530 -13.1456 -12.6810 -12.6447 -12.5505 -12.5060 -12.4515 -12.3163 -12.2735 -12.2085 -12.1129 -11.9617 -11.5744 -11.5388 -11.1406 -10.7173 -10.1013 -10.0482 -9.9592 -9.9283 -9.8777 -9.8394 -9.7494 -9.7171 -9.5924 2.7223 3.7331 4.0859 4.8252 5.1202 5.4319 5.9734 6.4690 6.9548 7.3681 7.7219 8.0159 8.4306 8.5027 8.8152 8.9292 9.2313 9.3531 9.6104 9.8801 11.5052 13.1389 13.7417 14.4323 15.4666 22.4696 23.0115 23.3600 23.5104 23.9120 24.2001 24.3187 24.5406 25.1183 25.4765 25.6331 26.2003 26.2582 26.4768 26.6646 26.8878 27.0049 27.1498 27.6883 27.7592 27.8609 28.3601 28.4904 28.5449 28.9877 29.3195 29.9787 30.3343 30.4618 30.6543 30.7005 31.1223 31.3845 31.5267 31.7934 32.1449 32.3206 32.8004 32.9166 33.0752 33.2636 33.4749 33.7166 34.1150 34.6078 34.8133 35.3531 36.1143 36.5943 36.7757 37.3433 37.6217 38.2225 39.1581 39.2848 39.7607 40.6365 41.0470 41.1334 42.0142 43.1782 45.4310 46.5856 46.9444 47.3051 47.8063 48.1308 48.1912 48.2209 48.2860 48.3224 48.3448 48.5196 48.6710 48.7422 48.7489 48.8739 48.9288 49.0198 49.1308 49.1411 49.1977 49.2475 49.4237 49.4474 49.4681 49.6293 49.8224 49.9655 50.1008 50.1317 50.6672 51.7256 52.1068 52.8124 53.4397 54.0013 54.0944 54.4991 55.1210 55.5050 55.7802 57.0365 58.2130 63.6922 66.1578 66.5686 67.3259 67.6249 67.7421 68.3291 68.5250 69.1397 69.3730 69.7179 70.0318 72.1000 72.9302 73.1571 73.6991 73.8796 74.1099 74.4840 74.6636 74.8639 75.9701 85.6462 87.7252 89.2709 89.3629 271.0875 687.2141 689.5691 690.3912 692.8176 693.3558 693.5043 694.7657 695.9692 697.2371 890.9298 891.7135 899.4112 -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 0.673774 -0.418778 -0.422560 -0.421368 -0.797378 0.474465 0.437533 0.447502 0.449474 -0.898378 0.450179 -0.926366 0.448810 0.457317 0.443638 -0.927662 0.460457 -0.941761 0.449844 -0.926224 0.451662 -0.901967 0.480811 0.463140 -0.919203 0.451499 0.453781 -0.906895 0.460874 0.453778 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 4.3262 9.4188 9.4226 9.4214 8.7974 0.5255 0.5625 0.5525 0.5505 8.8984 0.5498 8.9264 0.5512 0.5427 0.5564 8.9277 0.5395 8.9418 0.5502 8.9262 0.5483 8.9020 0.5192 0.5369 8.9192 0.5485 0.5462 8.9069 0.5391 0.5462 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 0.6738 -0.4188 -0.4226 -0.4214 -0.7974 0.4745 0.4375 0.4475 0.4495 -0.8984 0.4502 -0.9264 0.4488 0.4573 0.4436 -0.9277 0.4605 -0.9418 0.4498 -0.9262 0.4517 -0.9020 0.4808 0.4631 -0.9192 0.4515 0.4538 -0.9069 0.4609 0.4538 3.7059 0.9814 0.9754 0.9729 1.8536 0.7928 0.8295 0.8273 0.8271 1.6421 0.8194 1.6135 0.8215 0.7819 0.8232 1.6425 0.8093 1.5310 0.7965 1.6128 0.8031 1.6735 0.7873 0.7707 1.6188 0.8244 0.7923 1.6351 0.7729 0.8188 3.7059 0.9814 0.9754 0.9729 1.8536 0.7928 0.8295 0.8273 0.8271 1.6421 0.8194 1.6135 0.8215 0.7819 0.8232 1.6425 0.8093 1.5310 0.7965 1.6128 0.8031 1.6735 0.7873 0.7707 1.6188 0.8244 0.7923 1.6351 0.7729 0.8188 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8845 0.8949 0.9102 0.8997 0.6421 0.1153 0.1328 0.1430 0.7300 0.1012 0.6800 0.1461 0.1548 0.6736 0.7020 0.7674 0.1393 0.1166 0.7003 0.7142 0.1206 0.1074 0.6816 0.7669 0.7423 0.1534 0.6431 0.7705 0.6713 0.7584 0.7724 0.6794 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 6 21 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 14 15 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013121203 -1010.054988694133 3.16318 -4.33156 -1.16839 15.69564 -15.14858 0.54705 0.10328 1.62509 1.72837 2.15677 5.48207 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:-.2925,-1.3374,.2344;.4707,-1.5891,-.9251;-1.6547,-1.2417,-.1368;-.1614,-2.4499,1.0916;.1839,-.1211,.8487;-.2478,.051,1.7126;3.1568,-1.35,.9932;-1.1717,1.8927,-1.1917;1.3243,1.0811,-2.6447;-3.0783,1.516,1.2419;-2.3747,1.9182,.703;1.9026,2.3751,-1.5395;2.3174,1.7993,-.8717;-3.2727,.6966,.7748;1.0243,2.5528,-1.1653;-.7926,2.2676,-.3698;-.3975,1.4852,.06;3.1851,-2.275,1.2746;2.2594,-2.5141,1.3676;.9342,.3404,-3.156;.9608,-.401,-2.5399;2.7848,.5501,.4821;1.8432,.3387,.6726;3.0783,1.0631,1.242;-1.7196,.8884,-2.6132;-.8019,.6815,-2.8928;-1.9768,.1292,-2.0792;-1.317,.4066,3.1059;-1.6568,-.472,3.3043;-2.0048,.8092,2.5379; 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 1066.3017795994 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.946e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.047 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:-.2925,-1.3374,.2344;.4707,-1.5891,-.9251;-1.6547,-1.2417,-.1368;-.1614,-2.4499,1.0916;.1839,-.1211,.8487;-.2478,.051,1.7126;3.1568,-1.35,.9932;-1.1717,1.8927,-1.1917;1.3243,1.0811,-2.6447;-3.0783,1.516,1.2419;-2.3747,1.9182,.703;1.9026,2.3751,-1.5395;2.3174,1.7993,-.8717;-3.2727,.6966,.7748;1.0243,2.5528,-1.1653;-.7926,2.2676,-.3698;-.3975,1.4852,.06;3.1851,-2.275,1.2746;2.2594,-2.5141,1.3676;.9342,.3404,-3.156;.9608,-.401,-2.5399;2.7848,.5501,.4821;1.8432,.3387,.6726;3.0783,1.0631,1.242;-1.7196,.8884,-2.6132;-.8019,.6815,-2.8928;-1.9768,.1292,-2.0792;-1.317,.4066,3.1059;-1.6568,-.472,3.3043;-2.0048,.8092,2.5379; 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 2175 GEPOL Volume 1392.6253 GEPOL Surface-area 1016.9391 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14508552 1066.30177960 -2076.44686512 -3541.14617433 1464.69930921 -0.12808952 -2014.07465210 1003.92956658 2.00619119 60.999946134647 60.999946134647 121.999892269294 -64.216282581973 -5.520352072512 -69.736634654485 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 -681.3144 -681.2066 -681.1729 -530.2211 -530.1995 -530.1031 -530.0108 -529.9931 -529.9438 -529.9423 -529.7133 -529.6661 -191.5600 -35.1637 -33.9052 -33.7905 -30.4063 -30.2671 -30.1806 -29.9506 -29.8956 -29.8099 -29.6527 -29.5288 -29.2635 -16.9242 -16.1269 -15.9096 -15.7969 -15.7394 -15.7222 -15.6524 -15.5799 -15.5444 -15.3502 -14.7772 -14.6502 -13.1616 -12.6823 -12.6523 -12.5586 -12.5123 -12.4492 -12.3119 -12.2763 -12.2109 -12.1128 -11.9568 -11.5737 -11.5359 -11.1406 -10.7181 -10.0952 -10.0436 -9.9610 -9.9281 -9.8780 -9.8379 -9.7505 -9.7142 -9.5875 2.7404 3.7475 4.1052 4.8339 5.1332 5.4428 5.9871 6.5030 6.9805 7.3887 7.7349 8.0716 8.4329 8.5276 8.8456 8.9549 9.2501 9.3712 9.6379 9.8445 11.5165 13.1245 13.7175 14.4118 15.4357 22.4558 23.0041 23.3593 23.4957 23.9045 24.1977 24.3211 24.5488 25.0985 25.4577 25.6201 26.1927 26.2645 26.4895 26.6690 26.8874 27.0032 27.1443 27.7008 27.7363 27.8715 28.3782 28.4999 28.5671 29.0103 29.3264 30.0178 30.3527 30.4827 30.6629 30.7629 31.2046 31.4520 31.6167 31.8138 32.1583 32.3621 32.7948 32.9511 33.0879 33.2929 33.4753 33.7180 34.1612 34.6191 34.8369 35.3560 36.1392 36.5903 36.7695 37.3523 37.6091 38.0794 39.1532 39.3061 39.7826 40.6408 40.9892 41.1484 42.0042 43.2651 45.4204 46.5975 46.9338 47.3122 47.8170 48.1328 48.1847 48.2399 48.2899 48.3278 48.3465 48.5187 48.6519 48.7424 48.7562 48.8685 48.9329 49.0228 49.1247 49.1461 49.1874 49.2510 49.4164 49.4388 49.4528 49.6098 49.8181 49.9582 50.1344 50.1776 50.6580 51.7064 52.1423 52.8724 53.4740 53.9743 54.0954 54.5217 55.0812 55.4634 55.7593 57.0099 58.2248 63.6865 66.1839 66.6911 67.3394 67.6640 67.8010 68.3293 68.6246 69.2453 69.5007 69.7685 70.1174 72.0958 73.0107 73.2079 73.7517 73.9540 74.1467 74.5781 74.7222 74.9064 76.0761 85.6212 87.6971 89.2669 89.3513 271.0641 687.2417 689.6408 690.4186 692.8332 693.4583 693.5911 694.8539 696.0295 697.3609 890.8808 891.6989 899.3807 -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 0.674177 -0.419224 -0.422810 -0.421175 -0.799400 0.476593 0.437824 0.447865 0.449321 -0.899339 0.450685 -0.925851 0.448928 0.457493 0.443494 -0.928247 0.460663 -0.942205 0.449567 -0.927432 0.452080 -0.902527 0.481220 0.462945 -0.918905 0.451813 0.453842 -0.907267 0.461199 0.454674 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 4.3258 9.4192 9.4228 9.4212 8.7994 0.5234 0.5622 0.5521 0.5507 8.8993 0.5493 8.9259 0.5511 0.5425 0.5565 8.9282 0.5393 8.9422 0.5504 8.9274 0.5479 8.9025 0.5188 0.5371 8.9189 0.5482 0.5462 8.9073 0.5388 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 0.6742 -0.4192 -0.4228 -0.4212 -0.7994 0.4766 0.4378 0.4479 0.4493 -0.8993 0.4507 -0.9259 0.4489 0.4575 0.4435 -0.9282 0.4607 -0.9422 0.4496 -0.9274 0.4521 -0.9025 0.4812 0.4629 -0.9189 0.4518 0.4538 -0.9073 0.4612 0.4547 3.7052 0.9817 0.9749 0.9732 1.8517 0.7909 0.8296 0.8272 0.8273 1.6416 0.8197 1.6140 0.8215 0.7812 0.8229 1.6426 0.8091 1.5306 0.7967 1.6121 0.8039 1.6734 0.7869 0.7709 1.6198 0.8242 0.7920 1.6358 0.7725 0.8182 3.7052 0.9817 0.9749 0.9732 1.8517 0.7909 0.8296 0.8272 0.8273 1.6416 0.8197 1.6140 0.8215 0.7812 0.8229 1.6426 0.8091 1.5306 0.7967 1.6121 0.8039 1.6734 0.7869 0.7709 1.6198 0.8242 0.7920 1.6358 0.7725 0.8182 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8811 0.8962 0.9109 0.8997 0.6372 0.1157 0.1346 0.1462 0.7291 0.1022 0.6780 0.1480 0.1547 0.6739 0.6984 0.7680 0.1417 0.1205 0.6996 0.7156 0.1213 0.1057 0.6808 0.7672 0.7392 0.1546 0.6408 0.7707 0.6700 0.7589 0.7723 0.6763 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 6 21 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 14 15 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013148606 -1010.055112393392 3.06467 -4.29655 -1.23188 15.68561 -15.13556 0.55005 0.23560 1.54770 1.78330 2.23612 5.68376 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:-.2861,-1.3407,.2264;.4793,-1.5884,-.9337;-1.6474,-1.2429,-.1466;-.1563,-2.458,1.0773;.1901,-.1277,.8463;-.2487,.0443,1.7086;3.1621,-1.347,.9954;-1.1784,1.8854,-1.1915;1.3196,1.0786,-2.6375;-3.073,1.5217,1.2445;-2.3703,1.9157,.6964;1.9025,2.3706,-1.5315;2.3152,1.7932,-.8635;-3.2881,.7071,.7772;1.0244,2.5504,-1.1586;-.803,2.2573,-.3658;-.4012,1.4752,.0586;3.19,-2.2701,1.2845;2.2648,-2.5093,1.3782;.9257,.3396,-3.1483;.9466,-.4008,-2.5302;2.7843,.546,.4875;1.8415,.3338,.6751;3.0736,1.0617,1.2473;-1.7234,.8986,-2.6164;-.8056,.6876,-2.8943;-1.9872,.1371,-2.0888;-1.3021,.4138,3.0878;-1.6474,-.456,3.3122;-1.9961,.8148,2.5248; 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 1067.1043311220 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.937e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.038 sec -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:-.2861,-1.3407,.2264;.4793,-1.5884,-.9337;-1.6474,-1.2429,-.1466;-.1563,-2.458,1.0773;.1901,-.1277,.8463;-.2487,.0443,1.7086;3.1621,-1.347,.9954;-1.1784,1.8854,-1.1915;1.3196,1.0786,-2.6375;-3.073,1.5217,1.2445;-2.3703,1.9157,.6964;1.9025,2.3706,-1.5315;2.3152,1.7932,-.8635;-3.2881,.7071,.7772;1.0244,2.5504,-1.1586;-.803,2.2573,-.3658;-.4012,1.4752,.0586;3.19,-2.2701,1.2845;2.2648,-2.5093,1.3782;.9257,.3396,-3.1483;.9466,-.4008,-2.5302;2.7843,.546,.4875;1.8415,.3338,.6751;3.0736,1.0617,1.2473;-1.7234,.8986,-2.6164;-.8056,.6876,-2.8943;-1.9872,.1371,-2.0888;-1.3021,.4138,3.0878;-1.6474,-.456,3.3122;-1.9961,.8148,2.5248; 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 2170 GEPOL Volume 1391.9930 GEPOL Surface-area 1016.3149 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14555950 1067.10433112 -2077.24989063 -3542.80483373 1465.55494310 -0.12826234 -2014.07513018 1003.92957068 2.00619166 60.999939915427 60.999939915427 121.999879830855 -64.216530019072 -5.520935219317 -69.737465238389 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 -681.3201 -681.1994 -681.1690 -530.2158 -530.1952 -530.1112 -530.0094 -529.9970 -529.9471 -529.9410 -529.7044 -529.6643 -191.5568 -35.1620 -33.9046 -33.7864 -30.4091 -30.2660 -30.1816 -29.9503 -29.8946 -29.8029 -29.6469 -29.5259 -29.2492 -16.9234 -16.1277 -15.9223 -15.7981 -15.7361 -15.7237 -15.6554 -15.5805 -15.5438 -15.3462 -14.7731 -14.6472 -13.1701 -12.6837 -12.6544 -12.5652 -12.5152 -12.4462 -12.3114 -12.2740 -12.2093 -12.1111 -11.9521 -11.5713 -11.5316 -11.1376 -10.7157 -10.0891 -10.0395 -9.9610 -9.9287 -9.8758 -9.8352 -9.7501 -9.7109 -9.5810 2.7524 3.7555 4.1158 4.8381 5.1380 5.4500 5.9944 6.5277 6.9977 7.4012 7.7429 8.1044 8.4291 8.5483 8.8622 8.9798 9.2639 9.3898 9.6659 9.8253 11.5355 13.1250 13.7106 14.4035 15.4274 22.4438 22.9937 23.3559 23.4857 23.8965 24.1946 24.3195 24.5553 25.0816 25.4341 25.6118 26.1750 26.2683 26.5011 26.6684 26.8807 26.9963 27.1354 27.7060 27.7177 27.8706 28.3775 28.5058 28.5795 29.0252 29.3350 30.0533 30.3587 30.4986 30.6589 30.8135 31.2750 31.4978 31.6861 31.8321 32.1723 32.3963 32.7901 32.9833 33.0898 33.3116 33.4825 33.7275 34.1893 34.6315 34.8465 35.3578 36.1568 36.5791 36.7698 37.3626 37.5843 37.9716 39.1356 39.3186 39.8118 40.6323 40.9216 41.1681 42.0057 43.3183 45.4135 46.6147 46.9350 47.3215 47.8351 48.1405 48.1780 48.2463 48.2979 48.3334 48.3529 48.5178 48.6424 48.7487 48.7574 48.8640 48.9335 49.0217 49.1197 49.1473 49.1859 49.2498 49.4233 49.4332 49.4467 49.5953 49.8194 49.9582 50.1592 50.2070 50.6623 51.7000 52.1546 52.9054 53.4819 53.9440 54.0931 54.5242 55.0439 55.4405 55.7552 56.9862 58.2464 63.7040 66.2006 66.7709 67.3512 67.6874 67.8359 68.3177 68.6751 69.3169 69.5934 69.8074 70.1822 72.1013 73.0543 73.2400 73.7838 73.9885 74.1695 74.6666 74.7760 74.9419 76.1837 85.6231 87.6862 89.2688 89.3654 271.0660 687.2602 689.6944 690.4369 692.8385 693.5247 693.6548 694.9253 696.0744 697.4647 890.8567 891.6998 899.3701 -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 0.673996 -0.419660 -0.422708 -0.421049 -0.800911 0.478046 0.438076 0.448219 0.449235 -0.900376 0.451261 -0.925430 0.449106 0.457624 0.443409 -0.928737 0.460758 -0.942684 0.449386 -0.928242 0.452509 -0.902914 0.481550 0.462822 -0.918699 0.452169 0.453850 -0.907510 0.461506 0.455397 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 4.3260 9.4197 9.4227 9.4210 8.8009 0.5220 0.5619 0.5518 0.5508 8.9004 0.5487 8.9254 0.5509 0.5424 0.5566 8.9287 0.5392 8.9427 0.5506 8.9282 0.5475 8.9029 0.5184 0.5372 8.9187 0.5478 0.5462 8.9075 0.5385 0.5446 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 0.6740 -0.4197 -0.4227 -0.4210 -0.8009 0.4780 0.4381 0.4482 0.4492 -0.9004 0.4513 -0.9254 0.4491 0.4576 0.4434 -0.9287 0.4608 -0.9427 0.4494 -0.9282 0.4525 -0.9029 0.4816 0.4628 -0.9187 0.4522 0.4538 -0.9075 0.4615 0.4554 3.7053 0.9816 0.9749 0.9733 1.8501 0.7897 0.8296 0.8271 0.8273 1.6411 0.8198 1.6144 0.8215 0.7806 0.8226 1.6426 0.8091 1.5301 0.7968 1.6117 0.8044 1.6734 0.7866 0.7710 1.6207 0.8239 0.7917 1.6367 0.7722 0.8177 3.7053 0.9816 0.9749 0.9733 1.8501 0.7897 0.8296 0.8271 0.8273 1.6411 0.8198 1.6144 0.8215 0.7806 0.8226 1.6426 0.8091 1.5301 0.7968 1.6117 0.8044 1.6734 0.7866 0.7710 1.6207 0.8239 0.7917 1.6367 0.7722 0.8177 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8785 0.8978 0.9114 0.9002 0.6327 0.1161 0.1362 0.1495 0.7282 0.1031 0.6761 0.1497 0.1545 0.6741 0.6948 0.7686 0.1437 0.1241 0.6988 0.7170 0.1220 0.1038 0.6803 0.7675 0.7369 0.1556 0.6389 0.7707 0.6688 0.7593 0.7720 0.6736 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 6 21 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 14 15 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013166110 -1010.055183056398 2.97683 -4.25903 -1.28220 15.71445 -15.15528 0.55918 0.32212 1.47145 1.79357 2.27456 5.78146 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:-.2433,-1.3737,.1663;.5389,-1.5968,-.9951;-1.5969,-1.26,-.2207;-.1265,-2.5215,.9789;.2311,-.1826,.823;-.2537,-.0049,1.6722;3.1982,-1.3135,1.0424;-1.2228,1.8384,-1.1918;1.2826,1.0641,-2.5891;-3.037,1.5691,1.2569;-2.3247,1.8916,.6563;1.9023,2.3401,-1.4759;2.301,1.7538,-.8051;-3.3972,.7879,.7927;1.0275,2.539,-1.1109;-.8746,2.1859,-.3378;-.4255,1.4056,.0472;3.2303,-2.2421,1.3193;2.3068,-2.4681,1.4737;.8654,.3348,-3.0958;.8446,-.3968,-2.4629;2.7798,.5248,.5247;1.8347,.2864,.6963;3.038,1.0549,1.2871;-1.7546,.9715,-2.6357;-.8352,.7304,-2.897;-2.0696,.1948,-2.1541;-1.1941,.4674,2.9523;-1.5838,-.3364,3.3808;-1.9365,.8474,2.4238; 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 1071.8378200923 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.863e-02 Time for diagonalization 0.021 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 0.043 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:-.2433,-1.3737,.1663;.5389,-1.5968,-.9951;-1.5969,-1.26,-.2207;-.1265,-2.5215,.9789;.2311,-.1826,.823;-.2537,-.0049,1.6722;3.1982,-1.3135,1.0424;-1.2228,1.8384,-1.1918;1.2826,1.0641,-2.5891;-3.037,1.5691,1.2569;-2.3247,1.8916,.6563;1.9023,2.3401,-1.4759;2.301,1.7538,-.8051;-3.3972,.7879,.7927;1.0275,2.539,-1.1109;-.8746,2.1859,-.3378;-.4255,1.4056,.0472;3.2303,-2.2421,1.3193;2.3068,-2.4681,1.4737;.8654,.3348,-3.0958;.8446,-.3968,-2.4629;2.7798,.5248,.5247;1.8347,.2864,.6963;3.038,1.0549,1.2871;-1.7546,.9715,-2.6357;-.8352,.7304,-2.897;-2.0696,.1948,-2.1541;-1.1941,.4674,2.9523;-1.5838,-.3364,3.3808;-1.9365,.8474,2.4238; 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 1387.9964 GEPOL Surface-area 1014.9274 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14650787 1071.83782009 -2081.98432796 -3552.72085365 1470.73652569 -0.13137684 -2013.97691300 1003.83040513 2.00629200 60.999877460825 60.999877460825 121.999754921649 -64.205067663688 -5.524074621372 -69.729142285060 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 -681.3484 -681.1638 -681.1334 -530.2285 -530.1919 -530.1466 -530.0321 -530.0277 -529.9662 -529.9218 -529.6470 -529.6173 -191.5339 -35.1463 -33.9006 -33.7562 -30.3956 -30.1964 -30.1774 -29.8949 -29.8458 -29.6918 -29.5829 -29.4891 -29.1146 -16.9237 -16.1356 -15.8919 -15.7835 -15.7235 -15.6680 -15.5870 -15.5450 -15.5094 -15.3091 -14.7413 -14.6257 -13.2387 -12.7213 -12.6510 -12.6006 -12.5147 -12.4193 -12.3001 -12.2578 -12.1609 -12.0768 -11.9175 -11.5606 -11.4937 -11.1131 -10.6846 -10.0213 -9.9896 -9.9470 -9.9252 -9.8464 -9.8035 -9.7454 -9.6887 -9.5302 2.8085 3.7721 4.0938 4.8264 5.0478 5.4417 6.0242 6.6315 7.0830 7.4882 7.7586 8.2510 8.3639 8.6808 9.0076 9.1525 9.3907 9.4896 9.7070 9.8960 11.6921 13.1267 13.7000 14.3512 15.3732 22.3447 22.8723 23.3136 23.3959 23.8038 24.1343 24.1807 24.5453 24.8719 25.2524 25.5417 26.0885 26.2214 26.4940 26.7182 26.8742 26.9020 27.0563 27.5377 27.7948 27.8415 28.2913 28.5309 28.6759 29.1086 29.3691 30.2596 30.3449 30.4872 30.6594 31.1210 31.5695 31.7739 31.9734 32.1426 32.3301 32.6023 32.7314 33.1132 33.1856 33.4313 33.5415 33.8773 34.4102 34.7118 34.9437 35.3844 36.2084 36.2847 36.7104 36.9759 37.5321 37.8117 38.9361 39.3974 39.8031 40.4309 40.5509 41.2737 42.1278 43.6062 45.3573 46.6894 46.9654 47.3977 47.9614 48.1193 48.2396 48.2920 48.2998 48.4168 48.4295 48.5664 48.6504 48.7754 48.8139 48.8478 48.9263 49.0203 49.0643 49.1811 49.2381 49.2610 49.4075 49.4268 49.4830 49.5489 49.8196 49.9272 50.3180 50.4741 50.7233 51.6963 52.1825 53.0772 53.4756 53.7176 54.1035 54.4104 54.8361 55.1847 55.7228 56.8122 58.2433 63.8069 66.2046 67.2468 67.4082 67.7963 67.9998 68.1862 68.5921 69.7197 69.9782 70.1485 70.5431 72.1193 73.2585 73.4085 73.9947 74.0943 74.3599 74.9657 75.2170 75.6621 77.2107 85.6402 87.6182 89.2581 89.4787 271.0789 687.4075 690.0104 690.5700 692.8035 693.9898 694.1581 695.4402 696.4667 698.2425 890.7154 891.6946 899.2939 -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 0.672948 -0.423135 -0.421604 -0.420963 -0.810327 0.487676 0.439133 0.451366 0.448526 -0.908594 0.456113 -0.923129 0.450464 0.456778 0.443265 -0.931166 0.461298 -0.944270 0.448225 -0.934462 0.455924 -0.905573 0.483502 0.462246 -0.916744 0.454393 0.454009 -0.907880 0.462544 0.459434 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 4.3271 9.4231 9.4216 9.4210 8.8103 0.5123 0.5609 0.5486 0.5515 8.9086 0.5439 8.9231 0.5495 0.5432 0.5567 8.9312 0.5387 8.9443 0.5518 8.9345 0.5441 8.9056 0.5165 0.5378 8.9167 0.5456 0.5460 8.9079 0.5375 0.5406 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 0.6729 -0.4231 -0.4216 -0.4210 -0.8103 0.4877 0.4391 0.4514 0.4485 -0.9086 0.4561 -0.9231 0.4505 0.4568 0.4433 -0.9312 0.4613 -0.9443 0.4482 -0.9345 0.4559 -0.9056 0.4835 0.4622 -0.9167 0.4544 0.4540 -0.9079 0.4625 0.4594 3.7065 0.9807 0.9755 0.9730 1.8392 0.7805 0.8299 0.8252 0.8276 1.6344 0.8180 1.6165 0.8214 0.7791 0.8193 1.6437 0.8088 1.5285 0.7964 1.6079 0.8065 1.6735 0.7850 0.7715 1.6265 0.8219 0.7895 1.6416 0.7717 0.8144 3.7065 0.9807 0.9755 0.9730 1.8392 0.7805 0.8299 0.8252 0.8276 1.6344 0.8180 1.6165 0.8214 0.7791 0.8193 1.6437 0.8088 1.5285 0.7964 1.6079 0.8065 1.6735 0.7850 0.7715 1.6265 0.8219 0.7895 1.6416 0.7717 0.8144 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8596 0.9088 0.9154 0.9047 0.6018 0.1179 0.1469 0.1710 0.7229 0.1087 0.6626 0.1609 0.1529 0.6761 0.6663 0.7729 0.1582 0.1504 0.6933 0.7267 0.1270 0.6772 0.7702 0.7202 0.1615 0.6260 0.7708 0.6608 0.7623 0.7712 0.6548 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 6 21 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013268688 -1010.053673784577 2.38244 -3.99710 -1.61466 16.00852 -15.35019 0.65833 1.04958 0.95540 2.00497 2.65715 6.75394 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:-.2647,-1.3608,.1959;.5107,-1.5976,-.9635;-1.6211,-1.2547,-.1865;-.1431,-2.4928,1.0284;.21,-.1587,.8339;-.2526,.0196,1.6888;3.1812,-1.3276,1.0248;-1.2026,1.8618,-1.1917;1.2989,1.0717,-2.6127;-3.0559,1.5479,1.2495;-2.3455,1.9061,.679;1.903,2.3547,-1.5025;2.3083,1.7728,-.8329;-3.3373,.7488,.7864;1.027,2.5456,-1.1336;-.84,2.2195,-.3513;-.4141,1.4379,.0518;3.2126,-2.2555,1.3017;2.2881,-2.4871,1.4297;.8927,.3378,-3.1213;.8933,-.3986,-2.4966;2.7811,.5363,.5072;1.8379,.308,.6869;3.0547,1.0581,1.269;-1.7416,.9369,-2.626;-.8227,.7108,-2.8948;-2.0323,.1674,-2.123;-1.2499,.4438,3.0238;-1.6073,-.3979,3.3263;-1.9637,.8372,2.4747; 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 1069.3464733815 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.904e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.038 sec -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:-.2647,-1.3608,.1959;.5107,-1.5976,-.9635;-1.6211,-1.2547,-.1865;-.1431,-2.4928,1.0284;.21,-.1587,.8339;-.2526,.0196,1.6888;3.1812,-1.3276,1.0248;-1.2026,1.8618,-1.1917;1.2989,1.0717,-2.6127;-3.0559,1.5479,1.2495;-2.3455,1.9061,.679;1.903,2.3547,-1.5025;2.3083,1.7728,-.8329;-3.3373,.7488,.7864;1.027,2.5456,-1.1336;-.84,2.2195,-.3513;-.4141,1.4379,.0518;3.2126,-2.2555,1.3017;2.2881,-2.4871,1.4297;.8927,.3378,-3.1213;.8933,-.3986,-2.4966;2.7811,.5363,.5072;1.8379,.308,.6869;3.0547,1.0581,1.269;-1.7416,.9369,-2.626;-.8227,.7108,-2.8948;-2.0323,.1674,-2.123;-1.2499,.4438,3.0238;-1.6073,-.3979,3.3263;-1.9637,.8372,2.4747; 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 1390.3908 GEPOL Surface-area 1015.7420 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1010.14672563 1069.34647338 -2079.49319901 -3547.44904076 1467.95584175 -0.12962987 -2014.06303633 1003.91631069 2.00620611 60.999919513329 60.999919513329 121.999839026659 -64.215932699429 -5.522789988975 -69.738722688405 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 -681.3361 -681.1740 -681.1485 -530.2048 -530.1477 -530.1237 -530.0163 -530.0076 -529.9573 -529.9366 -529.6624 -529.6565 -191.5416 -35.1537 -33.8998 -33.7704 -30.4156 -30.2567 -30.1861 -29.9430 -29.8849 -29.7687 -29.6186 -29.5141 -29.1957 -16.9233 -16.1353 -15.9610 -15.7948 -15.7297 -15.7097 -15.6675 -15.5811 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0.462380 0.457285 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 4.3270 9.4215 9.4218 9.4208 8.8052 0.5177 0.5615 0.5502 0.5510 8.9046 0.5464 8.9242 0.5501 0.5426 0.5567 8.9301 0.5391 8.9433 0.5513 8.9311 0.5458 8.9042 0.5174 0.5374 8.9177 0.5467 0.5461 8.9082 0.5376 0.5427 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 0.6730 -0.4215 -0.4218 -0.4208 -0.8052 0.4823 0.4385 0.4498 0.4490 -0.9046 0.4536 -0.9242 0.4499 0.4574 0.4433 -0.9301 0.4609 -0.9433 0.4487 -0.9311 0.4542 -0.9042 0.4826 0.4626 -0.9177 0.4533 0.4539 -0.9082 0.4624 0.4573 3.7063 0.9809 0.9754 0.9733 1.8453 0.7860 0.8298 0.8263 0.8274 1.6378 0.8196 1.6155 0.8214 0.7795 0.8209 1.6432 0.8090 1.5295 0.7966 1.6102 0.8056 1.6737 0.7858 0.7711 1.6237 0.8229 0.7905 1.6390 0.7713 0.8167 3.7063 0.9809 0.9754 0.9733 1.8453 0.7860 0.8298 0.8263 0.8274 1.6378 0.8196 1.6155 0.8214 0.7795 0.8209 1.6432 0.8090 1.5295 0.7966 1.6102 0.8056 1.6737 0.7858 0.7711 1.6237 0.8229 0.7905 1.6390 0.7713 0.8167 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8692 0.9043 0.9137 0.9025 0.6181 0.1167 0.1414 0.1602 0.7256 0.1060 0.6692 0.1555 0.1536 0.6752 0.6808 0.7708 0.1509 0.1378 0.6958 0.7224 0.1247 0.6790 0.7690 0.7289 0.1587 0.6325 0.7707 0.6647 0.7610 0.7711 0.6649 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 6 21 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013216221 -1010.055203009566 2.69054 -4.12004 -1.42949 15.89589 -15.28706 0.60883 0.68228 1.20209 1.88437 2.44233 6.20791 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:-.2734,-1.363,.2016;.4994,-1.6077,-.9569;-1.6304,-1.2559,-.1789;-.1528,-2.4886,1.0424;.205,-.1578,.8309;-.2479,.0249,1.6872;3.1786,-1.3323,1.0146;-1.1998,1.8694,-1.1897;1.304,1.0743,-2.6177;-3.0591,1.546,1.2522;-2.3528,1.9085,.6815;1.9049,2.3599,-1.5089;2.3108,1.7787,-.8392;-3.3253,.7407,.7962;1.0288,2.5502,-1.1393;-.829,2.2287,-.3549;-.4093,1.4464,.0513;3.2104,-2.2549,1.3085;2.2865,-2.4913,1.4183;.8997,.3412,-3.1287;.9071,-.3989,-2.5094;2.7825,.5413,.5049;1.8385,.3177,.6803;3.057,1.0597,1.2684;-1.7375,.9292,-2.6245;-.8188,.7117,-2.8972;-2.0213,.1541,-2.1274;-1.258,.4355,3.0349;-1.6207,-.4089,3.3308;-1.9717,.8327,2.49; 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 1068.1628346359 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.919e-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 0.025 sec Total time needed 0.036 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:-.2734,-1.363,.2016;.4994,-1.6077,-.9569;-1.6304,-1.2559,-.1789;-.1528,-2.4886,1.0424;.205,-.1578,.8309;-.2479,.0249,1.6872;3.1786,-1.3323,1.0146;-1.1998,1.8694,-1.1897;1.304,1.0743,-2.6177;-3.0591,1.546,1.2522;-2.3528,1.9085,.6815;1.9049,2.3599,-1.5089;2.3108,1.7787,-.8392;-3.3253,.7407,.7962;1.0288,2.5502,-1.1393;-.829,2.2287,-.3549;-.4093,1.4464,.0513;3.2104,-2.2549,1.3085;2.2865,-2.4913,1.4183;.8997,.3412,-3.1287;.9071,-.3989,-2.5094;2.7825,.5413,.5049;1.8385,.3177,.6803;3.057,1.0597,1.2684;-1.7375,.9292,-2.6245;-.8188,.7117,-2.8972;-2.0213,.1541,-2.1274;-1.258,.4355,3.0349;-1.6207,-.4089,3.3308;-1.9717,.8327,2.49; 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 2162 GEPOL Volume 1391.4978 GEPOL Surface-area 1017.3643 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14622815 1068.16283464 -2078.30906279 -3545.07049684 1466.76143406 -0.12917896 -2014.07074339 1003.92451524 2.00619739 60.999935644471 60.999935644471 121.999871288942 -64.216935218754 -5.522219667979 -69.739154886732 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 -681.3240 -681.1712 -681.1463 -530.2065 -530.1528 -530.1346 -530.0118 -529.9980 -529.9555 -529.9417 -529.6574 -529.6552 -191.5358 -35.1483 -33.8924 -33.7686 -30.4143 -30.2598 -30.1859 -29.9420 -29.8892 -29.7834 -29.6326 -29.5205 -29.2071 -16.9200 -16.1315 -15.9376 -15.7970 -15.7280 -15.7171 -15.6702 -15.5853 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48.5195 48.6302 48.7489 48.7658 48.8475 48.9250 49.0189 49.0881 49.1665 49.1851 49.2421 49.4061 49.4331 49.4534 49.5645 49.8212 49.9463 50.2213 50.2927 50.6931 51.7198 52.1451 52.9976 53.4755 53.8628 54.0847 54.5112 54.9616 55.3528 55.7370 56.9040 58.2764 63.7799 66.2465 67.0582 67.4016 67.7320 67.9099 68.2799 68.7260 69.4607 69.7622 69.8813 70.3103 72.1242 73.1915 73.3130 73.8855 74.0553 74.2381 74.8202 75.0023 75.0682 76.5359 85.6667 87.6665 89.2735 89.4217 271.1051 687.3155 689.8314 690.4658 692.8182 693.7090 693.8109 695.1011 696.1775 697.7125 890.7981 891.7066 899.3436 -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 0.672159 -0.421385 -0.422107 -0.420981 -0.803570 0.481340 0.438397 0.449666 0.449119 -0.903266 0.452734 -0.924458 0.449768 0.457464 0.443370 -0.929584 0.460554 -0.943017 0.448956 -0.929864 0.453592 -0.903649 0.482050 0.462726 -0.917817 0.453141 0.453827 -0.908082 0.462106 0.456810 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 4.3278 9.4214 9.4221 9.4210 8.8036 0.5187 0.5616 0.5503 0.5509 8.9033 0.5473 8.9245 0.5502 0.5425 0.5566 8.9296 0.5394 8.9430 0.5510 8.9299 0.5464 8.9036 0.5180 0.5373 8.9178 0.5469 0.5462 8.9081 0.5379 0.5432 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 0.6722 -0.4214 -0.4221 -0.4210 -0.8036 0.4813 0.4384 0.4497 0.4491 -0.9033 0.4527 -0.9245 0.4498 0.4575 0.4434 -0.9296 0.4606 -0.9430 0.4490 -0.9299 0.4536 -0.9036 0.4820 0.4627 -0.9178 0.4531 0.4538 -0.9081 0.4621 0.4568 3.7076 0.9802 0.9751 0.9730 1.8470 0.7868 0.8297 0.8263 0.8273 1.6389 0.8200 1.6153 0.8214 0.7796 0.8212 1.6431 0.8094 1.5297 0.7964 1.6110 0.8051 1.6738 0.7865 0.7711 1.6230 0.8230 0.7907 1.6382 0.7716 0.8168 3.7076 0.9802 0.9751 0.9730 1.8470 0.7868 0.8297 0.8263 0.8273 1.6389 0.8200 1.6153 0.8214 0.7796 0.8212 1.6431 0.8094 1.5297 0.7964 1.6110 0.8051 1.6738 0.7865 0.7711 1.6230 0.8230 0.7907 1.6382 0.7716 0.8168 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8721 0.9032 0.9134 0.9029 0.6222 0.1162 0.1400 0.1568 0.7264 0.1051 0.6712 0.1536 0.1537 0.6748 0.6849 0.7704 0.1488 0.1342 0.6965 0.7212 0.1240 0.6801 0.7690 0.7319 0.1577 0.6346 0.7706 0.6658 0.7611 0.7715 0.6673 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 6 21 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013182526 -1010.055268611688 2.78446 -4.18777 -1.40331 15.90955 -15.30774 0.60181 0.59014 1.25359 1.84373 2.39391 6.08484 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:-.278,-1.3685,.2003;.4946,-1.6168,-.9576;-1.6347,-1.2586,-.1803;-.1604,-2.4925,1.0437;.2031,-.1634,.8276;-.2468,.0228,1.6839;3.1805,-1.3289,1.0199;-1.1991,1.8699,-1.1914;1.3052,1.0749,-2.6168;-3.056,1.5511,1.2599;-2.3517,1.9062,.6821;1.9064,2.3619,-1.5091;2.3122,1.7818,-.8385;-3.3324,.7452,.8091;1.0303,2.5528,-1.1398;-.8293,2.2282,-.3559;-.4073,1.4462,.048;3.2144,-2.2526,1.309;2.2907,-2.4883,1.4249;.9011,.3433,-3.1298;.9073,-.3988,-2.5129;2.7816,.545,.5057;1.8386,.3165,.679;3.054,1.0609,1.2716;-1.737,.9299,-2.6289;-.8179,.7144,-2.9007;-2.0224,.1499,-2.1407;-1.257,.4342,3.0404;-1.6186,-.4107,3.3246;-1.9663,.8355,2.4942; 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 1067.3522548134 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.927e-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 0.024 sec Total time needed 0.036 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:-.278,-1.3685,.2003;.4946,-1.6168,-.9576;-1.6347,-1.2586,-.1803;-.1604,-2.4925,1.0437;.2031,-.1634,.8276;-.2468,.0228,1.6839;3.1805,-1.3289,1.0199;-1.1991,1.8699,-1.1914;1.3052,1.0749,-2.6168;-3.056,1.5511,1.2599;-2.3517,1.9062,.6821;1.9064,2.3619,-1.5091;2.3122,1.7818,-.8385;-3.3324,.7452,.8091;1.0303,2.5528,-1.1398;-.8293,2.2282,-.3559;-.4073,1.4462,.048;3.2144,-2.2526,1.309;2.2907,-2.4883,1.4249;.9011,.3433,-3.1298;.9073,-.3988,-2.5129;2.7816,.545,.5057;1.8386,.3165,.679;3.054,1.0609,1.2716;-1.737,.9299,-2.6289;-.8179,.7144,-2.9007;-2.0224,.1499,-2.1407;-1.257,.4342,3.0404;-1.6186,-.4107,3.3246;-1.9663,.8355,2.4942; 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 2163 GEPOL Volume 1392.1416 GEPOL Surface-area 1019.1574 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14594001 1067.35225481 -2077.49819482 -3543.44741623 1465.94922141 -0.12928833 -2014.08083776 1003.93489775 2.00618670 60.999946764285 60.999946764285 121.999893528571 -64.218076687981 -5.522043599513 -69.740120287493 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 -681.3117 -681.1654 -681.1401 -530.2130 -530.1619 -530.1209 -530.0177 -530.0023 -529.9558 -529.9452 -529.6648 -529.6621 -191.5307 -35.1408 -33.8848 -33.7628 -30.4169 -30.2649 -30.1893 -29.9515 -29.8904 -29.7860 -29.6368 -29.5245 -29.2154 -16.9173 -16.1318 -15.9486 -15.8019 -15.7310 -15.7234 -15.6728 -15.5849 -15.5286 -15.3396 -14.7527 -14.6324 -13.1688 -12.6903 -12.6459 -12.5780 -12.5091 -12.4284 -12.3063 -12.2620 -12.2002 -12.1040 -11.9474 -11.5618 -11.5137 -11.1151 -10.6943 -10.0657 -10.0292 -9.9653 -9.9313 -9.8689 -9.8297 -9.7531 -9.7074 -9.5583 2.7775 3.7705 4.1214 4.8326 5.1489 5.4463 5.9826 6.5619 7.0438 7.4237 7.7510 8.1732 8.4025 8.5954 8.8988 9.0448 9.2999 9.4310 9.7219 9.7760 11.5642 13.1543 13.7247 14.3840 15.4229 22.4308 22.9727 23.3427 23.4493 23.8802 24.1869 24.3151 24.5680 25.0325 25.4056 25.6038 26.1441 26.2685 26.5255 26.6790 26.8893 26.9711 27.0978 27.6767 27.7459 27.8556 28.3628 28.5229 28.6039 29.0473 29.3745 30.1584 30.3626 30.5201 30.6493 30.9450 31.4356 31.5886 31.8452 31.8936 32.2059 32.4660 32.7980 33.0311 33.0935 33.3403 33.5006 33.7513 34.2180 34.6761 34.8404 35.3462 36.1633 36.5014 36.7671 37.2565 37.4816 37.8058 39.0421 39.3345 39.8108 40.4899 40.6224 41.2102 41.9997 43.4675 45.4259 46.6462 46.9420 47.3498 47.8937 48.1472 48.1750 48.2556 48.2880 48.3552 48.3639 48.5114 48.6236 48.7427 48.7639 48.8470 48.9212 49.0203 49.0859 49.1628 49.1840 49.2408 49.3998 49.4268 49.4515 49.5627 49.8232 49.9368 50.2174 50.2851 50.6955 51.7258 52.1244 52.9927 53.4635 53.8663 54.0780 54.5110 54.9740 55.3574 55.7357 56.8923 58.2725 63.7821 66.2536 67.0677 67.4003 67.7144 67.8929 68.2812 68.7629 69.4528 69.7327 69.8613 70.2787 72.1185 73.2007 73.3083 73.8828 74.0741 74.2654 74.7911 74.9938 75.0318 76.5016 85.6649 87.6577 89.2707 89.4139 271.1090 687.3068 689.8195 690.4459 692.7993 693.7014 693.8082 695.0875 696.1522 697.6605 890.7991 891.7004 899.3371 -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 0.671979 -0.421440 -0.422293 -0.421197 -0.803122 0.480775 0.438333 0.449839 0.449189 -0.903486 0.452840 -0.924372 0.449909 0.457660 0.443362 -0.929265 0.460451 -0.942675 0.449085 -0.929504 0.453468 -0.903555 0.481897 0.462877 -0.917865 0.453231 0.453851 -0.908488 0.461824 0.456690 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 4.3280 9.4214 9.4223 9.4212 8.8031 0.5192 0.5617 0.5502 0.5508 8.9035 0.5472 8.9244 0.5501 0.5423 0.5566 8.9293 0.5395 8.9427 0.5509 8.9295 0.5465 8.9036 0.5181 0.5371 8.9179 0.5468 0.5461 8.9085 0.5382 0.5433 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 0.6720 -0.4214 -0.4223 -0.4212 -0.8031 0.4808 0.4383 0.4498 0.4492 -0.9035 0.4528 -0.9244 0.4499 0.4577 0.4434 -0.9293 0.4605 -0.9427 0.4491 -0.9295 0.4535 -0.9036 0.4819 0.4629 -0.9179 0.4532 0.4539 -0.9085 0.4618 0.4567 3.7081 0.9800 0.9747 0.9725 1.8473 0.7874 0.8297 0.8261 0.8272 1.6386 0.8198 1.6154 0.8212 0.7793 0.8211 1.6434 0.8094 1.5301 0.7959 1.6112 0.8050 1.6738 0.7867 0.7709 1.6228 0.8229 0.7904 1.6372 0.7718 0.8170 3.7081 0.9800 0.9747 0.9725 1.8473 0.7874 0.8297 0.8261 0.8272 1.6386 0.8198 1.6154 0.8212 0.7793 0.8211 1.6434 0.8094 1.5301 0.7959 1.6112 0.8050 1.6738 0.7867 0.7709 1.6228 0.8229 0.7904 1.6372 0.7718 0.8170 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8728 0.9037 0.9137 0.9029 0.6238 0.1156 0.1395 0.1557 0.7267 0.1048 0.6716 0.1530 0.1537 0.6748 0.6848 0.7704 0.1489 0.1342 0.6964 0.7215 0.1240 0.6807 0.7693 0.7327 0.1575 0.6353 0.7705 0.6659 0.7615 0.7717 0.6676 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 6 21 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013159242 -1010.055304114205 2.82746 -4.22418 -1.39671 15.95210 -15.34940 0.60271 0.58760 1.23961 1.82721 2.37755 6.04326 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:-.2833,-1.3736,.1978;.4882,-1.623,-.9605;-1.6402,-1.262,-.1818;-.1671,-2.4968,1.0425;.2002,-.1689,.8245;-.2463,.017,1.6818;3.1829,-1.3263,1.0228;-1.1994,1.8672,-1.1947;1.3067,1.0768,-2.617;-3.0574,1.555,1.2654;-2.349,1.9094,.6943;1.908,2.3644,-1.5094;2.3139,1.7854,-.838;-3.3282,.7482,.8166;1.0316,2.5551,-1.1408;-.8311,2.2268,-.3593;-.4091,1.4458,.0457;3.218,-2.2485,1.3163;2.2942,-2.4864,1.4272;.9046,.3446,-3.1306;.9096,-.3977,-2.5139;2.7797,.5471,.5056;1.8378,.3152,.6779;3.0507,1.0619,1.2727;-1.7363,.9292,-2.6381;-.816,.7131,-2.9058;-2.0225,.1516,-2.1484;-1.2556,.4352,3.0446;-1.6152,-.4104,3.3262;-1.9643,.8361,2.4977; 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 1066.4767313704 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.932e-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 0.019 sec Total time needed 0.032 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.2833,-1.3736,.1978;.4882,-1.623,-.9605;-1.6402,-1.262,-.1818;-.1671,-2.4968,1.0425;.2002,-.1689,.8245;-.2463,.017,1.6818;3.1829,-1.3263,1.0228;-1.1994,1.8672,-1.1947;1.3067,1.0768,-2.617;-3.0574,1.555,1.2654;-2.349,1.9094,.6943;1.908,2.3644,-1.5094;2.3139,1.7854,-.838;-3.3282,.7482,.8166;1.0316,2.5551,-1.1408;-.8311,2.2268,-.3593;-.4091,1.4458,.0457;3.218,-2.2485,1.3163;2.2942,-2.4864,1.4272;.9046,.3446,-3.1306;.9096,-.3977,-2.5139;2.7797,.5471,.5056;1.8378,.3152,.6779;3.0507,1.0619,1.2727;-1.7363,.9292,-2.6381;-.816,.7131,-2.9058;-2.0225,.1516,-2.1484;-1.2556,.4352,3.0446;-1.6152,-.4104,3.3262;-1.9643,.8361,2.4977; 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 2169 GEPOL Volume 1392.7499 GEPOL Surface-area 1020.6188 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14563786 1066.47673137 -2076.62236923 -3541.66333804 1465.04096881 -0.12931227 -2014.08720935 1003.94157148 2.00617971 60.999945838450 60.999945838450 121.999891676899 -64.218966461944 -5.521821799145 -69.740788261088 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 -681.3123 -681.1629 -681.1362 -530.2156 -530.1638 -530.1105 -530.0198 -529.9991 -529.9567 -529.9470 -529.6640 -529.6630 -191.5300 -35.1375 -33.8834 -33.7590 -30.4207 -30.2705 -30.1915 -29.9545 -29.8956 -29.7924 -29.6399 -29.5278 -29.2194 -16.9150 -16.1303 -15.9588 -15.8076 -15.7368 -15.7304 -15.6729 -15.5880 -15.5274 -15.3422 -14.7501 -14.6315 -13.1601 -12.6867 -12.6410 -12.5759 -12.5079 -12.4276 -12.3072 -12.2617 -12.2025 -12.1041 -11.9500 -11.5626 -11.5144 -11.1131 -10.6905 -10.0680 -10.0327 -9.9669 -9.9333 -9.8708 -9.8324 -9.7560 -9.7089 -9.5578 2.7732 3.7687 4.1162 4.8265 5.1554 5.4413 5.9804 6.5528 7.0393 7.4190 7.7469 8.1659 8.3986 8.5878 8.8966 9.0388 9.2951 9.4183 9.7068 9.7801 11.5634 13.1545 13.7285 14.3851 15.4243 22.4402 22.9786 23.3428 23.4492 23.8840 24.1890 24.3225 24.5723 25.0383 25.4173 25.6060 26.1432 26.2691 26.5273 26.6829 26.8915 26.9723 27.1001 27.6759 27.7459 27.8516 28.3516 28.5170 28.5946 29.0437 29.3803 30.1515 30.3573 30.5178 30.6434 30.9427 31.4227 31.5783 31.8327 31.8825 32.1939 32.4450 32.8082 33.0174 33.0842 33.3313 33.4945 33.7408 34.2031 34.6760 34.8393 35.3430 36.1505 36.4980 36.7643 37.2704 37.4769 37.8066 39.0292 39.3250 39.7900 40.4551 40.6072 41.2148 41.9851 43.4711 45.4281 46.6350 46.9373 47.3453 47.8902 48.1404 48.1714 48.2555 48.2786 48.3511 48.3603 48.5095 48.6241 48.7395 48.7506 48.8465 48.9184 49.0185 49.0826 49.1681 49.1845 49.2429 49.4014 49.4267 49.4466 49.5582 49.8228 49.9358 50.2221 50.2756 50.6933 51.7237 52.1011 52.9788 53.4501 53.8535 54.0675 54.5280 54.9824 55.3647 55.7380 56.8896 58.2682 63.7765 66.2581 67.0764 67.3964 67.6990 67.8858 68.2888 68.7576 69.4348 69.7039 69.8386 70.2454 72.1075 73.2296 73.3345 73.8741 74.0552 74.2703 74.7614 74.9693 75.0142 76.4601 85.6558 87.6533 89.2710 89.3987 271.1077 687.2991 689.8042 690.4333 692.7851 693.6878 693.7966 695.0683 696.1386 697.6186 890.7901 891.6957 899.3295 -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 0.672090 -0.421467 -0.422410 -0.421416 -0.802544 0.480128 0.438306 0.449524 0.449222 -0.903487 0.452866 -0.924266 0.450016 0.457731 0.443332 -0.928791 0.460293 -0.942423 0.449125 -0.929281 0.453400 -0.903305 0.481647 0.462978 -0.917792 0.453150 0.453751 -0.908439 0.461716 0.456347 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 4.3279 9.4215 9.4224 9.4214 8.8025 0.5199 0.5617 0.5505 0.5508 8.9035 0.5471 8.9243 0.5500 0.5423 0.5567 8.9288 0.5397 8.9424 0.5509 8.9293 0.5466 8.9033 0.5184 0.5370 8.9178 0.5468 0.5462 8.9084 0.5383 0.5437 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 0.6721 -0.4215 -0.4224 -0.4214 -0.8025 0.4801 0.4383 0.4495 0.4492 -0.9035 0.4529 -0.9243 0.4500 0.4577 0.4433 -0.9288 0.4603 -0.9424 0.4491 -0.9293 0.4534 -0.9033 0.4816 0.4630 -0.9178 0.4532 0.4538 -0.9084 0.4617 0.4563 3.7079 0.9798 0.9745 0.9721 1.8478 0.7880 0.8297 0.8264 0.8272 1.6385 0.8198 1.6156 0.8211 0.7792 0.8210 1.6435 0.8094 1.5303 0.7957 1.6113 0.8049 1.6741 0.7870 0.7708 1.6226 0.8230 0.7903 1.6368 0.7719 0.8173 3.7079 0.9798 0.9745 0.9721 1.8478 0.7880 0.8297 0.8264 0.8272 1.6385 0.8198 1.6156 0.8211 0.7792 0.8210 1.6435 0.8094 1.5303 0.7957 1.6113 0.8049 1.6741 0.7870 0.7708 1.6226 0.8230 0.7903 1.6368 0.7719 0.8173 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8732 0.9039 0.9139 0.9031 0.6253 0.1150 0.1391 0.1548 0.7269 0.1046 0.6724 0.1525 0.1537 0.6748 0.6855 0.7703 0.1485 0.1334 0.6964 0.7218 0.1239 0.6814 0.7697 0.7331 0.1573 0.6360 0.7704 0.6662 0.7619 0.7719 0.6683 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 6 21 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013136901 -1010.055310781437 2.88741 -4.26257 -1.37516 15.99048 -15.38880 0.60168 0.60896 1.22101 1.82997 2.36682 6.01598 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:-.2833,-1.3736,.1978;.4882,-1.623,-.9605;-1.6402,-1.262,-.1818;-.1671,-2.4968,1.0425;.2002,-.1689,.8245;-.2463,.017,1.6818;3.1829,-1.3263,1.0228;-1.1994,1.8672,-1.1947;1.3067,1.0768,-2.617;-3.0574,1.555,1.2654;-2.349,1.9094,.6943;1.908,2.3644,-1.5094;2.3139,1.7854,-.838;-3.3282,.7482,.8166;1.0316,2.5551,-1.1408;-.8311,2.2268,-.3593;-.4091,1.4458,.0457;3.218,-2.2485,1.3163;2.2942,-2.4864,1.4272;.9046,.3446,-3.1306;.9096,-.3977,-2.5139;2.7797,.5471,.5056;1.8378,.3152,.6779;3.0507,1.0619,1.2727;-1.7363,.9292,-2.6381;-.816,.7131,-2.9058;-2.0225,.1516,-2.1484;-1.2556,.4352,3.0446;-1.6152,-.4104,3.3262;-1.9643,.8361,2.4977; 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 1066.4767313704 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.932e-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 0.014 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:-.2833,-1.3736,.1978;.4882,-1.623,-.9605;-1.6402,-1.262,-.1818;-.1671,-2.4968,1.0425;.2002,-.1689,.8245;-.2463,.017,1.6818;3.1829,-1.3263,1.0228;-1.1994,1.8672,-1.1947;1.3067,1.0768,-2.617;-3.0574,1.555,1.2654;-2.349,1.9094,.6943;1.908,2.3644,-1.5094;2.3139,1.7854,-.838;-3.3282,.7482,.8166;1.0316,2.5551,-1.1408;-.8311,2.2268,-.3593;-.4091,1.4458,.0457;3.218,-2.2485,1.3163;2.2942,-2.4864,1.4272;.9046,.3446,-3.1306;.9096,-.3977,-2.5139;2.7797,.5471,.5056;1.8378,.3152,.6779;3.0507,1.0619,1.2727;-1.7363,.9292,-2.6381;-.816,.7131,-2.9058;-2.0225,.1516,-2.1484;-1.2556,.4352,3.0446;-1.6152,-.4104,3.3262;-1.9643,.8361,2.4977; 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 2169 GEPOL Volume 1392.7499 GEPOL Surface-area 1020.6188 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14562621 1066.47673137 -2076.62235758 -3541.66275800 1465.04040042 -0.12931293 -2014.08621545 1003.94058925 2.00618068 60.999945843503 60.999945843503 121.999891687006 -64.218941039614 -5.521821043482 -69.740762083096 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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