Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0983,-1.0425,1.1244;-1.9415,-1.8639,1.8855;-1.4471,.3043,1.3305;.229,-1.2307,1.6163;-1.1843,-1.3148,-.2919;-1.1191,-2.2549,-.4893;1.9603,-1.9261,.4178;1.1821,1.8479,1.937;2.6233,1.4794,-.682;-.4581,2.5766,-.36;-.8757,2.2748,-1.195;3.6293,.6198,.546;3.3606,-.2773,.2675;-.6888,1.8932,.278;3.028,.8256,1.2853;1.6513,1.1889,2.4582;1.1661,.3713,2.2858;2.6,-1.8588,-.2998;2.0778,-1.4754,-1.032;2.033,1.8425,-1.3736;1.2328,2.1518,-.9059;-3.3225,-.1306,-1.6138;-2.6259,-.6227,-1.1364;-3.7615,.3847,-.9293;-1.5106,1.6144,-2.7188;-2.2096,1.0221,-2.3673;-.7814,1.0174,-2.9211;.9466,-.5476,-2.1577;1.3168,.3299,-1.9107;.1902,-.6747,-1.5636; 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 1063.1379223839 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.014e-02 Time for diagonalization 0.031 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 0.054 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0983,-1.0425,1.1244;-1.9415,-1.8639,1.8855;-1.4471,.3043,1.3305;.229,-1.2307,1.6163;-1.1843,-1.3148,-.2919;-1.1191,-2.2549,-.4893;1.9603,-1.9261,.4178;1.1821,1.8479,1.937;2.6233,1.4794,-.682;-.4581,2.5766,-.36;-.8757,2.2748,-1.195;3.6293,.6198,.546;3.3606,-.2773,.2675;-.6888,1.8932,.278;3.028,.8256,1.2853;1.6513,1.1889,2.4582;1.1661,.3713,2.2858;2.6,-1.8588,-.2998;2.0778,-1.4754,-1.032;2.033,1.8425,-1.3736;1.2328,2.1518,-.9059;-3.3225,-.1306,-1.6138;-2.6259,-.6227,-1.1364;-3.7615,.3847,-.9293;-1.5106,1.6144,-2.7188;-2.2096,1.0221,-2.3673;-.7814,1.0174,-2.9211;.9466,-.5476,-2.1577;1.3168,.3299,-1.9107;.1902,-.6747,-1.5636; 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 2150 GEPOL Volume 1376.8442 GEPOL Surface-area 1011.2114 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14865735 1063.13792238 -2073.28657973 -3533.83240801 1460.54582828 -0.12806834 -2014.09766237 1003.94900502 2.00617527 61.000049307148 61.000049307148 122.000098614295 -64.219994303882 -5.521624909390 -69.741619213272 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 -681.5710 -681.5157 -681.2744 -530.2933 -530.1123 -530.0851 -529.9901 -529.9873 -529.8686 -529.8313 -529.6748 -529.6253 -191.8072 -35.3881 -34.1440 -34.0065 -30.3305 -30.2975 -30.1279 -30.0167 -29.8267 -29.6905 -29.6259 -29.5573 -29.1994 -17.1803 -16.1043 -15.9453 -15.8442 -15.8135 -15.6996 -15.6561 -15.5453 -15.5171 -15.4760 -14.9683 -14.8234 -13.2369 -12.9645 -12.6739 -12.6262 -12.5745 -12.4658 -12.2193 -12.1680 -12.1118 -12.0299 -11.9704 -11.7573 -11.6764 -11.3319 -10.8760 -10.0885 -10.0203 -9.9295 -9.8862 -9.8698 -9.8093 -9.7267 -9.6453 -9.5462 2.5424 3.8060 4.1589 4.5935 5.1968 5.9094 6.2064 6.9265 7.0431 7.3412 7.4692 7.6666 8.4678 8.6327 8.9847 9.1959 9.4334 9.6951 9.8174 9.8931 11.2879 13.1055 13.2233 14.1570 15.3158 22.4085 22.6729 22.8165 23.2296 23.8914 24.4312 24.5839 24.7677 25.0344 25.3473 25.6305 25.9333 26.0699 26.2356 26.3238 26.7698 26.9643 27.0291 27.4430 28.0391 28.3382 28.4691 28.7131 28.8457 29.1557 29.3924 29.6951 30.0070 30.5233 30.7022 31.0232 31.1402 31.7055 31.7643 32.1026 32.3024 32.4535 32.7592 32.8347 33.1732 33.3322 33.7418 33.9791 34.3628 34.7190 35.0232 35.5205 35.6886 36.4673 36.7102 37.1557 37.4646 37.7530 38.2286 39.1612 40.0678 40.7806 40.9468 42.0954 43.1226 44.0787 45.1461 46.3986 46.5382 47.2947 47.8299 48.1543 48.2671 48.2882 48.4343 48.5078 48.5272 48.6295 48.7111 48.7759 48.8763 48.9151 49.0232 49.0755 49.1376 49.1740 49.2044 49.3311 49.4115 49.4831 49.5649 49.7574 49.8431 50.1013 50.1963 50.4040 50.7464 51.5126 51.7720 52.5919 52.6897 53.2675 54.3744 54.7530 54.9381 55.3216 56.0633 56.2781 56.6908 63.4850 65.6527 66.8133 67.0792 67.6845 67.7865 68.0723 68.3367 69.3722 70.0081 70.1315 71.3386 71.7379 73.3227 73.3738 73.7723 74.2723 74.4257 74.8599 75.0328 75.1767 75.5609 84.8109 87.5840 88.9591 89.3849 270.7927 688.0711 689.5927 691.6365 692.2004 693.9835 694.9487 695.2686 695.8992 697.0922 890.1685 890.7931 898.6961 -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 0.703446 -0.406427 -0.414705 -0.426146 -0.754239 0.477181 0.450845 0.462353 0.442599 -0.936771 0.450555 -0.946189 0.442762 0.454889 0.445929 -0.897038 0.466180 -0.918148 0.446859 -0.954131 0.445461 -0.912205 0.475515 0.460237 -0.917394 0.455191 0.442868 -0.942083 0.448040 0.454568 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 4.2966 9.4064 9.4147 9.4261 8.7542 0.5228 0.5492 0.5376 0.5574 8.9368 0.5494 8.9462 0.5572 0.5451 0.5541 8.8970 0.5338 8.9181 0.5531 8.9541 0.5545 8.9122 0.5245 0.5398 8.9174 0.5448 0.5571 8.9421 0.5520 0.5454 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 0.7034 -0.4064 -0.4147 -0.4261 -0.7542 0.4772 0.4508 0.4624 0.4426 -0.9368 0.4506 -0.9462 0.4428 0.4549 0.4459 -0.8970 0.4662 -0.9181 0.4469 -0.9541 0.4455 -0.9122 0.4755 0.4602 -0.9174 0.4552 0.4429 -0.9421 0.4480 0.4546 3.6525 0.9931 0.9867 0.9832 1.8996 0.7524 0.7995 0.7759 0.8358 1.5961 0.8257 1.5888 0.8308 0.8036 0.8253 1.6449 0.7962 1.6169 0.8281 1.5786 0.8277 1.6344 0.7949 0.7731 1.6210 0.8205 0.8063 1.6032 0.8321 0.8107 3.6525 0.9931 0.9867 0.9832 1.8996 0.7524 0.7995 0.7759 0.8358 1.5961 0.8257 1.5888 0.8308 0.8036 0.8253 1.6449 0.7962 1.6169 0.8281 1.5786 0.8277 1.6344 0.7949 0.7731 1.6210 0.8205 0.8063 1.6032 0.8321 0.8107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9630 0.8782 0.8260 0.8980 0.7431 0.1194 0.7529 0.7656 0.1578 0.6763 0.6706 0.7321 0.1417 0.1551 0.6906 0.6944 0.1403 0.1312 0.7137 0.6839 0.1436 0.6840 0.1697 0.6683 0.7733 0.1533 0.6678 0.7583 0.6581 0.7076 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 20 10 24 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013184136 -1010.056886384597 9.28291 -11.33807 -2.05516 9.07802 -10.13606 -1.05804 -13.66247 14.18333 0.52086 2.36948 6.02274 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0974,-1.0431,1.128;-1.9371,-1.8658,1.8898;-1.4467,.3035,1.3361;.2317,-1.23,1.615;-1.1873,-1.314,-.288;-1.1197,-2.2538,-.4877;1.9586,-1.9281,.4153;1.183,1.8467,1.937;2.6191,1.4782,-.6799;-.4607,2.5785,-.3591;-.8737,2.2783,-1.1977;3.6286,.6197,.5459;3.3583,-.2775,.2687;-.6928,1.8909,.2751;3.0268,.8276,1.2848;1.652,1.1875,2.4588;1.1678,.3701,2.2846;2.5994,-1.8601,-.3006;2.0779,-1.4744,-1.0325;2.0312,1.8418,-1.3736;1.2306,2.1529,-.9071;-3.3205,-.1323,-1.6171;-2.6242,-.6209,-1.1362;-3.7601,.3845,-.9345;-1.5099,1.6165,-2.7202;-2.2078,1.0227,-2.3683;-.7793,1.0205,-2.9197;.9449,-.5497,-2.1577;1.3201,.3271,-1.9145;.1899,-.6721,-1.5603; 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 1063.0371067999 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.010e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.052 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0974,-1.0431,1.128;-1.9371,-1.8658,1.8898;-1.4467,.3035,1.3361;.2317,-1.23,1.615;-1.1873,-1.314,-.288;-1.1197,-2.2538,-.4877;1.9586,-1.9281,.4153;1.183,1.8467,1.937;2.6191,1.4782,-.6799;-.4607,2.5785,-.3591;-.8737,2.2783,-1.1977;3.6286,.6197,.5459;3.3583,-.2775,.2687;-.6928,1.8909,.2751;3.0268,.8276,1.2848;1.652,1.1875,2.4588;1.1678,.3701,2.2846;2.5994,-1.8601,-.3006;2.0779,-1.4744,-1.0325;2.0312,1.8418,-1.3736;1.2306,2.1529,-.9071;-3.3205,-.1323,-1.6171;-2.6242,-.6209,-1.1362;-3.7601,.3845,-.9345;-1.5099,1.6165,-2.7202;-2.2078,1.0227,-2.3683;-.7793,1.0205,-2.9197;.9449,-.5497,-2.1577;1.3201,.3271,-1.9145;.1899,-.6721,-1.5603; 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 2150 GEPOL Volume 1376.9760 GEPOL Surface-area 1011.3167 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14854209 1063.03710680 -2073.18564889 -3533.61268327 1460.42703438 -0.12815562 -2014.09361720 1003.94507511 2.00617909 61.000054944619 61.000054944619 122.000109889239 -64.219814724309 -5.521606503933 -69.741421228242 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 -681.5724 -681.5121 -681.2805 -530.2912 -530.1102 -530.0731 -529.9865 -529.9852 -529.8644 -529.8395 -529.6780 -529.6207 -191.8052 -35.3910 -34.1429 -34.0143 -30.3307 -30.2988 -30.1281 -30.0127 -29.8228 -29.6889 -29.6217 -29.5549 -29.1963 -17.1802 -16.1034 -15.9406 -15.8408 -15.8109 -15.6982 -15.6512 -15.5430 -15.5112 -15.4669 -14.9710 -14.8238 -13.2373 -12.9666 -12.6735 -12.6272 -12.5753 -12.4671 -12.2203 -12.1712 -12.1140 -12.0311 -11.9717 -11.7597 -11.6793 -11.3342 -10.8722 -10.0873 -10.0202 -9.9254 -9.8850 -9.8671 -9.8074 -9.7285 -9.6437 -9.5462 2.5400 3.8076 4.1593 4.5926 5.1982 5.9118 6.2026 6.9246 7.0371 7.3372 7.4689 7.6687 8.4665 8.6361 8.9801 9.1944 9.4282 9.6822 9.8128 9.8945 11.2978 13.1107 13.2249 14.1745 15.3264 22.4048 22.6720 22.8098 23.2211 23.8883 24.4277 24.5843 24.7650 25.0353 25.3472 25.6354 25.9341 26.0665 26.2395 26.3219 26.7701 26.9689 27.0370 27.4450 28.0402 28.3391 28.4717 28.7149 28.8528 29.1589 29.3987 29.6906 30.0129 30.5272 30.6993 31.0165 31.1421 31.7036 31.7709 32.1054 32.3030 32.4512 32.7528 32.8232 33.1688 33.3322 33.7373 33.9784 34.3592 34.7161 35.0206 35.5249 35.6738 36.4687 36.7041 37.1690 37.4659 37.7537 38.2399 39.1966 40.0739 40.7841 40.9332 42.1017 43.1367 44.0964 45.1625 46.3970 46.5419 47.2997 47.8294 48.1532 48.2632 48.2873 48.4366 48.5123 48.5268 48.6295 48.7119 48.7771 48.8775 48.9133 49.0243 49.0801 49.1384 49.1794 49.2071 49.3296 49.4143 49.4814 49.5636 49.7564 49.8439 50.0978 50.2064 50.4064 50.7352 51.5171 51.7678 52.5858 52.6757 53.2769 54.3722 54.7564 54.9299 55.3334 56.0564 56.2804 56.6953 63.4956 65.6611 66.8312 67.0948 67.6887 67.7832 68.0796 68.3634 69.3437 69.9736 70.1209 71.3182 71.7407 73.3409 73.3878 73.7840 74.2742 74.4443 74.8496 75.0026 75.1813 75.5150 84.8236 87.6162 88.9620 89.3915 270.8083 688.0668 689.6126 691.6503 692.1974 693.9973 694.9475 695.2789 695.8916 697.0839 890.1652 890.8063 898.7111 -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 0.703060 -0.405783 -0.414924 -0.426090 -0.754054 0.477155 0.450775 0.462339 0.442592 -0.936714 0.450482 -0.946220 0.442729 0.454836 0.445953 -0.897013 0.466175 -0.918223 0.446831 -0.954010 0.445309 -0.912296 0.475482 0.460155 -0.917326 0.455168 0.442843 -0.941936 0.448105 0.454600 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 4.2969 9.4058 9.4149 9.4261 8.7541 0.5228 0.5492 0.5377 0.5574 8.9367 0.5495 8.9462 0.5573 0.5452 0.5540 8.8970 0.5338 8.9182 0.5532 8.9540 0.5547 8.9123 0.5245 0.5398 8.9173 0.5448 0.5572 8.9419 0.5519 0.5454 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 0.7031 -0.4058 -0.4149 -0.4261 -0.7541 0.4772 0.4508 0.4623 0.4426 -0.9367 0.4505 -0.9462 0.4427 0.4548 0.4460 -0.8970 0.4662 -0.9182 0.4468 -0.9540 0.4453 -0.9123 0.4755 0.4602 -0.9173 0.4552 0.4428 -0.9419 0.4481 0.4546 3.6529 0.9939 0.9863 0.9833 1.8998 0.7524 0.7996 0.7759 0.8358 1.5962 0.8257 1.5887 0.8309 0.8037 0.8253 1.6450 0.7963 1.6168 0.8281 1.5788 0.8278 1.6343 0.7950 0.7731 1.6211 0.8205 0.8063 1.6035 0.8319 0.8106 3.6529 0.9939 0.9863 0.9833 1.8998 0.7524 0.7996 0.7759 0.8358 1.5962 0.8257 1.5887 0.8309 0.8037 0.8253 1.6450 0.7963 1.6168 0.8281 1.5788 0.8278 1.6343 0.7950 0.7731 1.6211 0.8205 0.8063 1.6035 0.8319 0.8106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9639 0.8779 0.8258 0.8983 0.7431 0.1196 0.7530 0.7656 0.1579 0.6762 0.6706 0.7323 0.1417 0.1552 0.6907 0.6941 0.1402 0.1314 0.7135 0.6838 0.1437 0.6842 0.1697 0.6682 0.7735 0.1533 0.6678 0.7583 0.6581 0.7077 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 20 10 24 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013182903 -1010.056761127787 9.27203 -11.32123 -2.04920 9.09009 -10.13962 -1.04953 -13.69427 14.20638 0.51212 2.35860 5.99509 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0966,-1.0431,1.1338;-1.9362,-1.8632,1.8959;-1.4433,.3046,1.3418;.2329,-1.2312,1.6193;-1.1884,-1.3134,-.2817;-1.1203,-2.2532,-.4832;1.9598,-1.9309,.4124;1.184,1.844,1.9376;2.6171,1.4786,-.6821;-.4631,2.5801,-.3608;-.879,2.2785,-1.1978;3.6255,.6213,.5452;3.3569,-.2761,.2666;-.6976,1.8939,.2752;3.0238,.8257,1.2858;1.6541,1.185,2.459;1.1694,.368,2.2853;2.6001,-1.8608,-.3031;2.0753,-1.4778,-1.0345;2.0282,1.8431,-1.3748;1.2274,2.1505,-.9055;-3.3147,-.133,-1.6225;-2.6192,-.6208,-1.1394;-3.7548,.3824,-.9394;-1.507,1.6208,-2.7222;-2.2049,1.0256,-2.3718;-.7769,1.0246,-2.9218;.9469,-.55,-2.1571;1.315,.329,-1.9104;.1881,-.6772,-1.5652; 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 1062.9189170495 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.014e-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 0.016 sec Total time needed 0.026 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0966,-1.0431,1.1338;-1.9362,-1.8632,1.8959;-1.4433,.3046,1.3418;.2329,-1.2312,1.6193;-1.1884,-1.3134,-.2817;-1.1203,-2.2532,-.4832;1.9598,-1.9309,.4124;1.184,1.844,1.9376;2.6171,1.4786,-.6821;-.4631,2.5801,-.3608;-.879,2.2785,-1.1978;3.6255,.6213,.5452;3.3569,-.2761,.2666;-.6976,1.8939,.2752;3.0238,.8257,1.2858;1.6541,1.185,2.459;1.1694,.368,2.2853;2.6001,-1.8608,-.3031;2.0753,-1.4778,-1.0345;2.0282,1.8431,-1.3748;1.2274,2.1505,-.9055;-3.3147,-.133,-1.6225;-2.6192,-.6208,-1.1394;-3.7548,.3824,-.9394;-1.507,1.6208,-2.7222;-2.2049,1.0256,-2.3718;-.7769,1.0246,-2.9218;.9469,-.55,-2.1571;1.315,.329,-1.9104;.1881,-.6772,-1.5652; 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 2145 GEPOL Volume 1376.8471 GEPOL Surface-area 1011.3661 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14860487 1062.91891705 -2073.06752192 -3533.38054134 1460.31301942 -0.12834558 -2014.09534074 1003.94673587 2.00617749 61.000055463449 61.000055463449 122.000110926898 -64.219652733714 -5.521658616238 -69.741311349951 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 -681.5649 -681.5042 -681.2865 -530.2974 -530.1120 -530.0762 -529.9921 -529.9845 -529.8721 -529.8422 -529.6755 -529.6240 -191.7982 -35.3912 -34.1363 -34.0215 -30.3338 -30.3029 -30.1294 -30.0132 -29.8217 -29.6883 -29.6212 -29.5528 -29.1942 -17.1799 -16.1016 -15.9334 -15.8363 -15.8064 -15.6955 -15.6479 -15.5402 -15.5065 -15.4595 -14.9730 -14.8229 -13.2384 -12.9691 -12.6782 -12.6278 -12.5786 -12.4677 -12.2207 -12.1766 -12.1167 -12.0339 -11.9750 -11.7597 -11.6797 -11.3339 -10.8705 -10.0888 -10.0221 -9.9258 -9.8847 -9.8691 -9.8054 -9.7277 -9.6426 -9.5462 2.5390 3.8059 4.1555 4.5925 5.1996 5.9152 6.1994 6.9246 7.0310 7.3407 7.4689 7.6692 8.4696 8.6383 8.9707 9.1949 9.4302 9.6896 9.8122 9.8925 11.2773 13.1179 13.2246 14.1881 15.3200 22.3901 22.6590 22.8019 23.2186 23.8840 24.4162 24.5859 24.7639 25.0314 25.3418 25.6356 25.9354 26.0713 26.2398 26.3285 26.7696 26.9824 27.0441 27.4424 28.0444 28.3509 28.4722 28.7175 28.8569 29.1709 29.3993 29.6977 30.0218 30.5255 30.7061 31.0008 31.1539 31.6963 31.7722 32.1090 32.2922 32.4511 32.7591 32.8318 33.1630 33.3319 33.7286 33.9739 34.3475 34.7130 35.0233 35.5243 35.6655 36.4634 36.7042 37.1621 37.4720 37.7583 38.2504 39.2343 40.0672 40.7797 40.9320 42.0901 43.1513 44.0943 45.1587 46.4097 46.5599 47.3026 47.8253 48.1496 48.2549 48.2893 48.4369 48.5056 48.5260 48.6262 48.7137 48.7764 48.8763 48.9155 49.0226 49.0817 49.1433 49.1757 49.2140 49.3322 49.4104 49.4771 49.5660 49.7579 49.8394 50.0945 50.2123 50.4014 50.7221 51.5208 51.7673 52.5569 52.6699 53.2727 54.3575 54.7356 54.9337 55.3284 56.0531 56.2587 56.7013 63.5141 65.6649 66.8518 67.1008 67.6925 67.7772 68.0712 68.3720 69.3591 69.9759 70.1405 71.3187 71.7571 73.3464 73.3964 73.7806 74.2524 74.4662 74.8480 75.0011 75.1611 75.5188 84.8390 87.6310 88.9711 89.4009 270.8415 688.0600 689.6112 691.6576 692.2031 693.9952 694.9643 695.2640 695.8950 697.0981 890.1653 890.8170 898.7072 -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 0.702225 -0.404788 -0.415315 -0.426133 -0.753799 0.477141 0.450680 0.462371 0.442501 -0.936684 0.450548 -0.946371 0.442615 0.454629 0.446026 -0.896940 0.466277 -0.918318 0.446881 -0.954065 0.445316 -0.912212 0.475318 0.460107 -0.917162 0.455228 0.442909 -0.941598 0.448285 0.454326 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 4.2978 9.4048 9.4153 9.4261 8.7538 0.5229 0.5493 0.5376 0.5575 8.9367 0.5495 8.9464 0.5574 0.5454 0.5540 8.8969 0.5337 8.9183 0.5531 8.9541 0.5547 8.9122 0.5247 0.5399 8.9172 0.5448 0.5571 8.9416 0.5517 0.5457 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 0.7022 -0.4048 -0.4153 -0.4261 -0.7538 0.4771 0.4507 0.4624 0.4425 -0.9367 0.4505 -0.9464 0.4426 0.4546 0.4460 -0.8969 0.4663 -0.9183 0.4469 -0.9541 0.4453 -0.9122 0.4753 0.4601 -0.9172 0.4552 0.4429 -0.9416 0.4483 0.4543 3.6539 0.9952 0.9856 0.9832 1.8999 0.7524 0.7995 0.7758 0.8359 1.5963 0.8256 1.5886 0.8309 0.8038 0.8252 1.6454 0.7962 1.6167 0.8281 1.5788 0.8278 1.6345 0.7951 0.7731 1.6215 0.8204 0.8062 1.6039 0.8318 0.8107 3.6539 0.9952 0.9856 0.9832 1.8999 0.7524 0.7995 0.7758 0.8359 1.5963 0.8256 1.5886 0.8309 0.8038 0.8252 1.6454 0.7962 1.6167 0.8281 1.5788 0.8278 1.6345 0.7951 0.7731 1.6215 0.8204 0.8062 1.6039 0.8318 0.8107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9652 0.8773 0.8257 0.8990 0.7430 0.1197 0.7533 0.7656 0.1580 0.6762 0.6702 0.7326 0.1419 0.1555 0.6909 0.6936 0.1401 0.1320 0.7132 0.6835 0.1441 0.6840 0.1698 0.6684 0.7736 0.1533 0.6677 0.7584 0.6577 0.7084 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 20 10 24 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013177862 -1010.056839039859 9.24758 -11.31538 -2.06780 9.07356 -10.14070 -1.06713 -13.74188 14.24966 0.50778 2.38169 6.05376 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0962,-1.0431,1.1365;-1.9357,-1.8623,1.8992;-1.4426,.3051,1.3438;.2333,-1.2311,1.6221;-1.1881,-1.3137,-.279;-1.1197,-2.2533,-.4805;1.9592,-1.9309,.4105;1.1842,1.8425,1.9383;2.6145,1.4791,-.6814;-.4653,2.5804,-.3605;-.8806,2.2793,-1.198;3.6238,.6209,.5444;3.3551,-.2767,.2666;-.699,1.8931,.2743;3.0225,.8257,1.2851;1.6552,1.1837,2.4591;1.1701,.3666,2.2862;2.5994,-1.8625,-.3055;2.0755,-1.4768,-1.0361;2.0257,1.8418,-1.375;1.2256,2.1519,-.9064;-3.3112,-.1331,-1.6249;-2.6163,-.6215,-1.1412;-3.7516,.382,-.9416;-1.5055,1.6228,-2.723;-2.2031,1.0268,-2.3735;-.7755,1.0269,-2.9238;.9446,-.5506,-2.1572;1.316,.3275,-1.9125;.1884,-.6755,-1.5618; 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 1062.9259510435 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.013e-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:-1.0962,-1.0431,1.1365;-1.9357,-1.8623,1.8992;-1.4426,.3051,1.3438;.2333,-1.2311,1.6221;-1.1881,-1.3137,-.279;-1.1197,-2.2533,-.4805;1.9592,-1.9309,.4105;1.1842,1.8425,1.9383;2.6145,1.4791,-.6814;-.4653,2.5804,-.3605;-.8806,2.2793,-1.198;3.6238,.6209,.5444;3.3551,-.2767,.2666;-.699,1.8931,.2743;3.0225,.8257,1.2851;1.6552,1.1837,2.4591;1.1701,.3666,2.2862;2.5994,-1.8625,-.3055;2.0755,-1.4768,-1.0361;2.0257,1.8418,-1.375;1.2256,2.1519,-.9064;-3.3112,-.1331,-1.6249;-2.6163,-.6215,-1.1412;-3.7516,.382,-.9416;-1.5055,1.6228,-2.723;-2.2031,1.0268,-2.3735;-.7755,1.0269,-2.9238;.9446,-.5506,-2.1572;1.316,.3275,-1.9125;.1884,-.6755,-1.5618; 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 2147 GEPOL Volume 1376.7645 GEPOL Surface-area 1011.3065 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14867713 1062.92595104 -2073.07462817 -3533.39587686 1460.32124869 -0.12824671 -2014.09660627 1003.94792915 2.00617636 61.000058667443 61.000058667443 122.000117334885 -64.219592245334 -5.521681219273 -69.741273464607 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 -681.5712 -681.5066 -681.2777 -530.2928 -530.1094 -530.0786 -529.9896 -529.9793 -529.8770 -529.8468 -529.6804 -529.6326 -191.7980 -35.3911 -34.1365 -34.0208 -30.3338 -30.3021 -30.1285 -30.0145 -29.8222 -29.6890 -29.6236 -29.5539 -29.1972 -17.1809 -16.1010 -15.9311 -15.8365 -15.8044 -15.6969 -15.6474 -15.5396 -15.5076 -15.4621 -14.9731 -14.8224 -13.2394 -12.9703 -12.6800 -12.6276 -12.5796 -12.4679 -12.2223 -12.1777 -12.1163 -12.0345 -11.9771 -11.7613 -11.6805 -11.3337 -10.8711 -10.0871 -10.0214 -9.9265 -9.8836 -9.8690 -9.8069 -9.7298 -9.6448 -9.5478 2.5389 3.8075 4.1542 4.5929 5.2008 5.9157 6.1981 6.9256 7.0315 7.3399 7.4671 7.6694 8.4692 8.6396 8.9709 9.1971 9.4305 9.6881 9.8122 9.8899 11.2757 13.1175 13.2234 14.1936 15.3202 22.3849 22.6565 22.8004 23.2125 23.8832 24.4150 24.5828 24.7619 25.0324 25.3411 25.6337 25.9331 26.0701 26.2389 26.3228 26.7698 26.9828 27.0413 27.4415 28.0457 28.3524 28.4722 28.7172 28.8599 29.1741 29.4023 29.7016 30.0281 30.5251 30.7052 31.0018 31.1573 31.6988 31.7750 32.1084 32.2929 32.4512 32.7602 32.8309 33.1644 33.3344 33.7311 33.9731 34.3460 34.7152 35.0253 35.5254 35.6607 36.4644 36.7005 37.1648 37.4711 37.7594 38.2510 39.2389 40.0609 40.7789 40.9290 42.0906 43.1508 44.0987 45.1542 46.4122 46.5602 47.3028 47.8238 48.1520 48.2544 48.2886 48.4356 48.5045 48.5242 48.6261 48.7129 48.7763 48.8773 48.9147 49.0218 49.0804 49.1413 49.1741 49.2136 49.3298 49.4097 49.4726 49.5644 49.7525 49.8386 50.0922 50.2083 50.4014 50.7218 51.5194 51.7662 52.5507 52.6666 53.2723 54.3525 54.7359 54.9266 55.3327 56.0522 56.2629 56.6958 63.5139 65.6583 66.8495 67.1097 67.6843 67.7772 68.0718 68.3662 69.3590 69.9753 70.1398 71.3217 71.7555 73.3543 73.4029 73.7851 74.2487 74.4726 74.8441 75.0151 75.1764 75.5135 84.8368 87.6307 88.9740 89.3990 270.8399 688.0577 689.6152 691.6670 692.2019 693.9973 694.9649 695.2618 695.8952 697.0909 890.1560 890.8233 898.7042 -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 0.702145 -0.404392 -0.415521 -0.426226 -0.753641 0.477107 0.450605 0.462341 0.442571 -0.936793 0.450609 -0.946457 0.442505 0.454481 0.446128 -0.896937 0.466382 -0.918292 0.446867 -0.953994 0.445277 -0.912086 0.475181 0.460096 -0.917108 0.455266 0.442920 -0.941571 0.448325 0.454212 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 4.2979 9.4044 9.4155 9.4262 8.7536 0.5229 0.5494 0.5377 0.5574 8.9368 0.5494 8.9465 0.5575 0.5455 0.5539 8.8969 0.5336 8.9183 0.5531 8.9540 0.5547 8.9121 0.5248 0.5399 8.9171 0.5447 0.5571 8.9416 0.5517 0.5458 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 0.7021 -0.4044 -0.4155 -0.4262 -0.7536 0.4771 0.4506 0.4623 0.4426 -0.9368 0.4506 -0.9465 0.4425 0.4545 0.4461 -0.8969 0.4664 -0.9183 0.4469 -0.9540 0.4453 -0.9121 0.4752 0.4601 -0.9171 0.4553 0.4429 -0.9416 0.4483 0.4542 3.6540 0.9957 0.9853 0.9830 1.9001 0.7524 0.7996 0.7758 0.8358 1.5961 0.8255 1.5885 0.8310 0.8039 0.8252 1.6455 0.7962 1.6166 0.8281 1.5789 0.8278 1.6347 0.7952 0.7731 1.6216 0.8203 0.8062 1.6039 0.8317 0.8108 3.6540 0.9957 0.9853 0.9830 1.9001 0.7524 0.7996 0.7758 0.8358 1.5961 0.8255 1.5885 0.8310 0.8039 0.8252 1.6455 0.7962 1.6166 0.8281 1.5789 0.8278 1.6347 0.7952 0.7731 1.6216 0.8203 0.8062 1.6039 0.8317 0.8108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9657 0.8769 0.8254 0.8994 0.7430 0.1197 0.7534 0.7657 0.1580 0.6761 0.6700 0.7327 0.1419 0.1557 0.6911 0.6932 0.1399 0.1323 0.7129 0.6835 0.1441 0.6841 0.1699 0.6685 0.7736 0.1534 0.6676 0.7585 0.6575 0.7086 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 20 10 24 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013178450 -1010.056902807141 9.24738 -11.30946 -2.06208 9.07515 -10.13642 -1.06128 -13.76501 14.27131 0.50630 2.37378 6.03366 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0933,-1.0429,1.145;-1.9289,-1.8623,1.9116;-1.44,.3056,1.3531;.2385,-1.23,1.6257;-1.1891,-1.3137,-.2703;-1.1182,-2.2524,-.4727;1.9561,-1.9363,.4056;1.1857,1.8386,1.9406;2.607,1.4783,-.6807;-.4727,2.5816,-.3595;-.8803,2.2838,-1.2022;3.619,.6205,.5428;3.3506,-.2768,.2646;-.7081,1.8903,.2692;3.0174,.8253,1.2834;1.6572,1.1802,2.461;1.1729,.3622,2.2873;2.5978,-1.8641,-.3095;2.0741,-1.4782,-1.0403;2.0192,1.8414,-1.375;1.2188,2.1518,-.9075;-3.3007,-.1345,-1.6321;-2.6075,-.6195,-1.1419;-3.7454,.3834,-.9532;-1.5023,1.6279,-2.7271;-2.1974,1.0287,-2.3784;-.769,1.0347,-2.9259;.9415,-.552,-2.1556;1.3143,.3262,-1.9135;.1854,-.6729,-1.5601; 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 1062.9413567025 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.014e-02 Time for diagonalization 0.033 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 0.058 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0933,-1.0429,1.145;-1.9289,-1.8623,1.9116;-1.44,.3056,1.3531;.2385,-1.23,1.6257;-1.1891,-1.3137,-.2703;-1.1182,-2.2524,-.4727;1.9561,-1.9363,.4056;1.1857,1.8386,1.9406;2.607,1.4783,-.6807;-.4727,2.5816,-.3595;-.8803,2.2838,-1.2022;3.619,.6205,.5428;3.3506,-.2768,.2646;-.7081,1.8903,.2692;3.0174,.8253,1.2834;1.6572,1.1802,2.461;1.1729,.3622,2.2873;2.5978,-1.8641,-.3095;2.0741,-1.4782,-1.0403;2.0192,1.8414,-1.375;1.2188,2.1518,-.9075;-3.3007,-.1345,-1.6321;-2.6075,-.6195,-1.1419;-3.7454,.3834,-.9532;-1.5023,1.6279,-2.7271;-2.1974,1.0287,-2.3784;-.769,1.0347,-2.9259;.9415,-.552,-2.1556;1.3143,.3262,-1.9135;.1854,-.6729,-1.5601; 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 2146 GEPOL Volume 1376.5656 GEPOL Surface-area 1011.0711 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14871939 1062.94135670 -2073.09007609 -3533.41575150 1460.32567540 -0.12825674 -2014.09609558 1003.94737619 2.00617696 61.000072887816 61.000072887816 122.000145775632 -64.219578908468 -5.521740690093 -69.741319598561 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 -681.5721 -681.5057 -681.2869 -530.2954 -530.1107 -530.0772 -529.9906 -529.9808 -529.8706 -529.8462 -529.6750 -529.6313 -191.8037 -35.3915 -34.1360 -34.0252 -30.3347 -30.3028 -30.1274 -30.0147 -29.8214 -29.6880 -29.6258 -29.5528 -29.1984 -17.1833 -16.1030 -15.9295 -15.8396 -15.8033 -15.6990 -15.6446 -15.5398 -15.5073 -15.4611 -14.9740 -14.8214 -13.2420 -12.9738 -12.6812 -12.6286 -12.5810 -12.4659 -12.2209 -12.1797 -12.1177 -12.0351 -11.9794 -11.7631 -11.6837 -11.3367 -10.8723 -10.0860 -10.0220 -9.9262 -9.8818 -9.8663 -9.8065 -9.7297 -9.6443 -9.5488 2.5392 3.8111 4.1540 4.5913 5.2065 5.9222 6.1952 6.9251 7.0280 7.3431 7.4647 7.6668 8.4731 8.6467 8.9692 9.2016 9.4390 9.6899 9.8176 9.8852 11.2696 13.1141 13.2168 14.1906 15.3131 22.3771 22.6542 22.7968 23.2050 23.8792 24.4133 24.5779 24.7563 25.0357 25.3382 25.6285 25.9310 26.0630 26.2332 26.3182 26.7696 26.9820 27.0443 27.4382 28.0462 28.3474 28.4655 28.7150 28.8691 29.1813 29.4166 29.7066 30.0398 30.5323 30.7110 30.9919 31.1715 31.7063 31.7871 32.1146 32.2998 32.4552 32.7606 32.8314 33.1738 33.3324 33.7322 33.9766 34.3451 34.7130 35.0278 35.5332 35.6465 36.4640 36.6904 37.1760 37.4635 37.7588 38.2670 39.2776 40.0486 40.7752 40.9137 42.0800 43.1705 44.1191 45.1415 46.4036 46.5530 47.3056 47.8192 48.1531 48.2536 48.2882 48.4370 48.5079 48.5224 48.6255 48.7117 48.7807 48.8762 48.9128 49.0180 49.0796 49.1360 49.1742 49.2089 49.3290 49.4084 49.4666 49.5656 49.7454 49.8350 50.0858 50.2072 50.4005 50.7058 51.5134 51.7663 52.5281 52.6510 53.2756 54.3510 54.7387 54.9235 55.3441 56.0441 56.2578 56.6923 63.5002 65.6426 66.8468 67.1445 67.6624 67.7699 68.0839 68.3781 69.3716 69.9740 70.1628 71.3192 71.7431 73.3773 73.4147 73.8025 74.2694 74.5173 74.8585 75.0341 75.2027 75.5063 84.8276 87.6229 88.9721 89.3874 270.8301 688.0545 689.6380 691.6876 692.2031 694.0030 694.9912 695.2697 695.9065 697.0967 890.1361 890.8159 898.6869 -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 0.702921 -0.404077 -0.415881 -0.426472 -0.753584 0.477075 0.450498 0.462227 0.442630 -0.936906 0.450648 -0.946696 0.442288 0.454121 0.446253 -0.897120 0.466700 -0.918461 0.446991 -0.953800 0.445102 -0.912075 0.475052 0.460035 -0.917137 0.455340 0.442976 -0.941230 0.448655 0.453928 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 4.2971 9.4041 9.4159 9.4265 8.7536 0.5229 0.5495 0.5378 0.5574 8.9369 0.5494 8.9467 0.5577 0.5459 0.5537 8.8971 0.5333 8.9185 0.5530 8.9538 0.5549 8.9121 0.5249 0.5400 8.9171 0.5447 0.5570 8.9412 0.5513 0.5461 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 0.7029 -0.4041 -0.4159 -0.4265 -0.7536 0.4771 0.4505 0.4622 0.4426 -0.9369 0.4506 -0.9467 0.4423 0.4541 0.4463 -0.8971 0.4667 -0.9185 0.4470 -0.9538 0.4451 -0.9121 0.4751 0.4600 -0.9171 0.4553 0.4430 -0.9412 0.4487 0.4539 3.6528 0.9962 0.9848 0.9829 1.9002 0.7524 0.7996 0.7759 0.8357 1.5959 0.8255 1.5881 0.8312 0.8043 0.8252 1.6456 0.7961 1.6164 0.8280 1.5791 0.8280 1.6347 0.7954 0.7731 1.6218 0.8203 0.8060 1.6044 0.8314 0.8109 3.6528 0.9962 0.9848 0.9829 1.9002 0.7524 0.7996 0.7759 0.8357 1.5959 0.8255 1.5881 0.8312 0.8043 0.8252 1.6456 0.7961 1.6164 0.8280 1.5791 0.8280 1.6347 0.7954 0.7731 1.6218 0.8203 0.8060 1.6044 0.8314 0.8109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9662 0.8763 0.8244 0.8999 0.7429 0.1200 0.7536 0.7658 0.1582 0.6759 0.6696 0.7330 0.1418 0.1561 0.6913 0.6924 0.1399 0.1331 0.7120 0.6831 0.1444 0.6843 0.1700 0.6684 0.7736 0.1538 0.6672 0.7585 0.6571 0.7094 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 20 10 24 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013181038 -1010.056895028037 9.21450 -11.27598 -2.06149 9.07456 -10.13485 -1.06029 -13.84942 14.33356 0.48413 2.36819 6.01946 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.091,-1.0427,1.1496;-1.9251,-1.8618,1.9186;-1.4371,.3058,1.3578;.2423,-1.23,1.6264;-1.1904,-1.3139,-.2654;-1.1178,-2.2527,-.468;1.9561,-1.9387,.4038;1.1843,1.8372,1.944;2.6043,1.4782,-.6812;-.476,2.5811,-.3609;-.885,2.2843,-1.2031;3.6159,.6197,.5406;3.3479,-.278,.2635;-.7123,1.8905,.2686;3.0165,.8242,1.2833;1.658,1.1781,2.4618;1.173,.3603,2.2895;2.5957,-1.8665,-.3128;2.0714,-1.4771,-1.0413;2.0163,1.8417,-1.3751;1.216,2.1521,-.9075;-3.2945,-.1343,-1.6351;-2.6025,-.6181,-1.1422;-3.7423,.3841,-.9588;-1.4996,1.6301,-2.731;-2.1936,1.0288,-2.383;-.7646,1.0392,-2.9294;.9391,-.5512,-2.1561;1.3125,.327,-1.9143;.185,-.6725,-1.558; 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 1062.9790779982 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.015e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.024 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.091,-1.0427,1.1496;-1.9251,-1.8618,1.9186;-1.4371,.3058,1.3578;.2423,-1.23,1.6264;-1.1904,-1.3139,-.2654;-1.1178,-2.2527,-.468;1.9561,-1.9387,.4038;1.1843,1.8372,1.944;2.6043,1.4782,-.6812;-.476,2.5811,-.3609;-.885,2.2843,-1.2031;3.6159,.6197,.5406;3.3479,-.278,.2635;-.7123,1.8905,.2686;3.0165,.8242,1.2833;1.658,1.1781,2.4618;1.173,.3603,2.2895;2.5957,-1.8665,-.3128;2.0714,-1.4771,-1.0413;2.0163,1.8417,-1.3751;1.216,2.1521,-.9075;-3.2945,-.1343,-1.6351;-2.6025,-.6181,-1.1422;-3.7423,.3841,-.9588;-1.4996,1.6301,-2.731;-2.1936,1.0288,-2.383;-.7646,1.0392,-2.9294;.9391,-.5512,-2.1561;1.3125,.327,-1.9143;.185,-.6725,-1.558; 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 2150 GEPOL Volume 1376.5045 GEPOL Surface-area 1010.9896 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14873096 1062.97907800 -2073.12780896 -3533.49832682 1460.37051786 -0.12819391 -2014.09669020 1003.94795924 2.00617639 61.000074885016 61.000074885016 122.000149770031 -64.219627975202 -5.521778259821 -69.741406235023 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 -681.5758 -681.5104 -681.2838 -530.2956 -530.1148 -530.0746 -529.9875 -529.9801 -529.8697 -529.8461 -529.6771 -529.6305 -191.8059 -35.3919 -34.1390 -34.0245 -30.3348 -30.3034 -30.1282 -30.0140 -29.8201 -29.6873 -29.6252 -29.5519 -29.1977 -17.1839 -16.1049 -15.9312 -15.8422 -15.8045 -15.6989 -15.6437 -15.5410 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0.448722 0.453858 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 4.2969 9.4042 9.4158 9.4266 8.7535 0.5229 0.5496 0.5378 0.5573 8.9369 0.5494 8.9466 0.5577 0.5459 0.5537 8.8972 0.5332 8.9186 0.5530 8.9539 0.5549 8.9122 0.5249 0.5400 8.9172 0.5446 0.5571 8.9410 0.5513 0.5461 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 0.7031 -0.4042 -0.4158 -0.4266 -0.7535 0.4771 0.4504 0.4622 0.4427 -0.9369 0.4506 -0.9466 0.4423 0.4541 0.4463 -0.8972 0.4668 -0.9186 0.4470 -0.9539 0.4451 -0.9122 0.4751 0.4600 -0.9172 0.4554 0.4429 -0.9410 0.4487 0.4539 3.6525 0.9961 0.9849 0.9828 1.9003 0.7524 0.7997 0.7759 0.8357 1.5958 0.8255 1.5883 0.8312 0.8043 0.8251 1.6456 0.7961 1.6161 0.8280 1.5791 0.8280 1.6346 0.7954 0.7731 1.6217 0.8202 0.8061 1.6048 0.8313 0.8109 3.6525 0.9961 0.9849 0.9828 1.9003 0.7524 0.7997 0.7759 0.8357 1.5958 0.8255 1.5883 0.8312 0.8043 0.8251 1.6456 0.7961 1.6161 0.8280 1.5791 0.8280 1.6346 0.7954 0.7731 1.6217 0.8202 0.8061 1.6048 0.8313 0.8109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9661 0.8764 0.8240 0.9002 0.7429 0.1202 0.7536 0.7658 0.1583 0.6757 0.6695 0.7331 0.1419 0.1562 0.6915 0.6923 0.1397 0.1332 0.7117 0.6830 0.1445 0.6843 0.1701 0.6682 0.7736 0.1539 0.6670 0.7585 0.6570 0.7097 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 20 10 24 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013181114 -1010.056879558178 9.18863 -11.25075 -2.06212 9.07633 -10.13193 -1.05560 -13.88025 14.37143 0.49118 2.36810 6.01923 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0904,-1.0425,1.1503;-1.9264,-1.8611,1.9187;-1.4358,.3058,1.3579;.2421,-1.2307,1.6289;-1.1888,-1.3142,-.2645;-1.1165,-2.2533,-.4665;1.9558,-1.9397,.4028;1.1837,1.8369,1.9445;2.6042,1.4791,-.6808;-.4779,2.5808,-.3607;-.8849,2.2843,-1.2039;3.6156,.6195,.5403;3.3479,-.2778,.2615;-.7124,1.8884,.2678;3.0155,.8232,1.2826;1.6567,1.1785,2.4639;1.173,.3602,2.2914;2.5953,-1.8662,-.3133;2.0703,-1.4793,-1.0426;2.0159,1.8422,-1.3746;1.2155,2.1532,-.9074;-3.2928,-.1333,-1.6338;-2.6008,-.618,-1.1421;-3.7404,.3849,-.9576;-1.4985,1.6297,-2.7329;-2.1928,1.0294,-2.3837;-.7644,1.0383,-2.9324;.9388,-.5503,-2.156;1.3116,.3282,-1.9141;.1835,-.6713,-1.5592; 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 1062.9751844399 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.015e-02 Time for diagonalization 0.034 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 0.059 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0904,-1.0425,1.1503;-1.9264,-1.8611,1.9187;-1.4358,.3058,1.3579;.2421,-1.2307,1.6289;-1.1888,-1.3142,-.2645;-1.1165,-2.2533,-.4665;1.9558,-1.9397,.4028;1.1837,1.8369,1.9445;2.6042,1.4791,-.6808;-.4779,2.5808,-.3607;-.8849,2.2843,-1.2039;3.6156,.6195,.5403;3.3479,-.2778,.2615;-.7124,1.8884,.2678;3.0155,.8232,1.2826;1.6567,1.1785,2.4639;1.173,.3602,2.2914;2.5953,-1.8662,-.3133;2.0703,-1.4793,-1.0426;2.0159,1.8422,-1.3746;1.2155,2.1532,-.9074;-3.2928,-.1333,-1.6338;-2.6008,-.618,-1.1421;-3.7404,.3849,-.9576;-1.4985,1.6297,-2.7329;-2.1928,1.0294,-2.3837;-.7644,1.0383,-2.9324;.9388,-.5503,-2.156;1.3116,.3282,-1.9141;.1835,-.6713,-1.5592; 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 2150 GEPOL Volume 1376.4461 GEPOL Surface-area 1010.9936 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14873496 1062.97518444 -2073.12391940 -3533.49306737 1460.36914797 -0.12817046 -2014.09646566 1003.94773070 2.00617662 61.000080307835 61.000080307835 122.000160615670 -64.219599078608 -5.521758201267 -69.741357279875 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 -681.5724 -681.5139 -681.2806 -530.2916 -530.1119 -530.0787 -529.9903 -529.9843 -529.8667 -529.8475 -529.6778 -529.6299 -191.8059 -35.3919 -34.1410 -34.0209 -30.3339 -30.3027 -30.1291 -30.0131 -29.8212 -29.6880 -29.6245 -29.5521 -29.1973 -17.1841 -16.1053 -15.9334 -15.8442 -15.8062 -15.6998 -15.6455 -15.5427 -15.5094 -15.4636 -14.9740 -14.8218 -13.2417 -12.9750 -12.6796 -12.6292 -12.5798 -12.4636 -12.2204 -12.1764 -12.1150 -12.0334 -11.9771 -11.7650 -11.6833 -11.3371 -10.8713 -10.0852 -10.0245 -9.9262 -9.8835 -9.8666 -9.8034 -9.7292 -9.6444 -9.5476 2.5400 3.8134 4.1531 4.5930 5.2088 5.9251 6.1924 6.9240 7.0225 7.3416 7.4618 7.6670 8.4753 8.6502 8.9677 9.2019 9.4343 9.6901 9.8191 9.8848 11.2625 13.1179 13.2190 14.1757 15.3134 22.3760 22.6544 22.8055 23.2063 23.8817 24.4201 24.5741 24.7566 25.0397 25.3353 25.6249 25.9296 26.0658 26.2286 26.3144 26.7642 26.9826 27.0365 27.4258 28.0430 28.3404 28.4596 28.7118 28.8665 29.1826 29.4184 29.7134 30.0428 30.5298 30.7055 30.9816 31.1743 31.7067 31.7873 32.1159 32.3043 32.4595 32.7633 32.8299 33.1821 33.3341 33.7273 33.9706 34.3395 34.7143 35.0325 35.5339 35.6366 36.4581 36.6859 37.1758 37.4612 37.7543 38.2717 39.2941 40.0305 40.7682 40.9101 42.0764 43.1665 44.1224 45.1399 46.3973 46.5459 47.3032 47.8177 48.1530 48.2566 48.2870 48.4395 48.5081 48.5245 48.6276 48.7095 48.7798 48.8750 48.9145 49.0182 49.0788 49.1310 49.1685 49.2042 49.3266 49.4089 49.4627 49.5660 49.7444 49.8316 50.0865 50.2093 50.4033 50.7053 51.5182 51.7686 52.5152 52.6500 53.2825 54.3479 54.7326 54.9223 55.3414 56.0388 56.2585 56.6911 63.5013 65.6414 66.8462 67.1515 67.6593 67.7787 68.0910 68.3994 69.3694 69.9632 70.1422 71.3162 71.7429 73.3822 73.4201 73.8064 74.2635 74.5457 74.8534 75.0447 75.2042 75.5105 84.8283 87.6165 88.9723 89.3768 270.8292 688.0478 689.6457 691.6914 692.2024 694.0013 694.9829 695.2660 695.8979 697.0975 890.1319 890.8070 898.6801 -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 0.703023 -0.404511 -0.415521 -0.426606 -0.753380 0.477122 0.450472 0.462199 0.442739 -0.937004 0.450635 -0.946556 0.442263 0.454073 0.446347 -0.897317 0.466824 -0.918579 0.447011 -0.953808 0.445075 -0.912208 0.475066 0.460056 -0.917330 0.455490 0.442912 -0.941002 0.448764 0.453751 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 4.2970 9.4045 9.4155 9.4266 8.7534 0.5229 0.5495 0.5378 0.5573 8.9370 0.5494 8.9466 0.5577 0.5459 0.5537 8.8973 0.5332 8.9186 0.5530 8.9538 0.5549 8.9122 0.5249 0.5399 8.9173 0.5445 0.5571 8.9410 0.5512 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 0.7030 -0.4045 -0.4155 -0.4266 -0.7534 0.4771 0.4505 0.4622 0.4427 -0.9370 0.4506 -0.9466 0.4423 0.4541 0.4463 -0.8973 0.4668 -0.9186 0.4470 -0.9538 0.4451 -0.9122 0.4751 0.4601 -0.9173 0.4555 0.4429 -0.9410 0.4488 0.4538 3.6526 0.9956 0.9853 0.9828 1.9004 0.7524 0.7996 0.7759 0.8356 1.5957 0.8255 1.5884 0.8312 0.8044 0.8251 1.6453 0.7961 1.6162 0.8280 1.5792 0.8281 1.6345 0.7954 0.7731 1.6216 0.8201 0.8062 1.6048 0.8313 0.8110 3.6526 0.9956 0.9853 0.9828 1.9004 0.7524 0.7996 0.7759 0.8356 1.5957 0.8255 1.5884 0.8312 0.8044 0.8251 1.6453 0.7961 1.6162 0.8280 1.5792 0.8281 1.6345 0.7954 0.7731 1.6216 0.8201 0.8062 1.6048 0.8313 0.8110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9656 0.8767 0.8240 0.9004 0.7429 0.1201 0.7537 0.7659 0.1583 0.6756 0.6696 0.7330 0.1418 0.1561 0.6915 0.6924 0.1398 0.1331 0.7116 0.6830 0.1446 0.6844 0.1702 0.6683 0.7736 0.1538 0.6669 0.7585 0.6569 0.7098 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 20 10 24 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013180872 -1010.056901534603 9.18845 -11.24714 -2.05868 9.07239 -10.13266 -1.06027 -13.89329 14.37497 0.48168 2.36524 6.01197 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0886,-1.0425,1.1541;-1.924,-1.8607,1.924;-1.4337,.3057,1.3615;.2442,-1.2307,1.632;-1.1881,-1.3149,-.2603;-1.1146,-2.2539,-.4622;1.9543,-1.9425,.3996;1.1826,1.8359,1.9481;2.6022,1.4795,-.681;-.4816,2.5804,-.361;-.8854,2.2851,-1.2062;3.6131,.6186,.5384;3.3456,-.279,.2602;-.7171,1.8867,.2657;3.0136,.8224,1.2811;1.6573,1.1776,2.466;1.1735,.3591,2.2946;2.5938,-1.868,-.3163;2.0691,-1.4799,-1.0452;2.0134,1.843,-1.3744;1.2128,2.1529,-.9069;-3.287,-.1331,-1.6352;-2.5965,-.6165,-1.1399;-3.7373,.3869,-.9623;-1.4968,1.6312,-2.7369;-2.1895,1.0287,-2.3881;-.7608,1.042,-2.9364;.937,-.5491,-2.1557;1.3098,.3295,-1.9139;.1814,-.6695,-1.5591; 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 1062.9664504915 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.015e-02 Time for diagonalization 0.012 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:-1.0886,-1.0425,1.1541;-1.924,-1.8607,1.924;-1.4337,.3057,1.3615;.2442,-1.2307,1.632;-1.1881,-1.3149,-.2603;-1.1146,-2.2539,-.4622;1.9543,-1.9425,.3996;1.1826,1.8359,1.9481;2.6022,1.4795,-.681;-.4816,2.5804,-.361;-.8854,2.2851,-1.2062;3.6131,.6186,.5384;3.3456,-.279,.2602;-.7171,1.8867,.2657;3.0136,.8224,1.2811;1.6573,1.1776,2.466;1.1735,.3591,2.2946;2.5938,-1.868,-.3163;2.0691,-1.4799,-1.0452;2.0134,1.843,-1.3744;1.2128,2.1529,-.9069;-3.287,-.1331,-1.6352;-2.5965,-.6165,-1.1399;-3.7373,.3869,-.9623;-1.4968,1.6312,-2.7369;-2.1895,1.0287,-2.3881;-.7608,1.042,-2.9364;.937,-.5491,-2.1557;1.3098,.3295,-1.9139;.1814,-.6695,-1.5591; 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 2149 GEPOL Volume 1376.4016 GEPOL Surface-area 1010.9949 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14870358 1062.96645049 -2073.11515408 -3533.47839175 1460.36323767 -0.12814470 -2014.09603617 1003.94733259 2.00617699 61.000087006102 61.000087006102 122.000174012205 -64.219666934388 -5.521772236030 -69.741439170418 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 -681.5765 -681.5121 -681.2814 -530.2930 -530.1058 -530.0788 -529.9829 -529.9736 -529.8700 -529.8488 -529.6826 -529.6315 -191.8053 -35.3929 -34.1424 -34.0201 -30.3327 -30.3011 -30.1274 -30.0117 -29.8199 -29.6873 -29.6250 -29.5524 -29.1979 -17.1850 -16.1064 -15.9338 -15.8458 -15.8047 -15.6998 -15.6438 -15.5424 -15.5108 -15.4639 -14.9743 -14.8217 -13.2420 -12.9760 -12.6785 -12.6290 -12.5796 -12.4608 -12.2201 -12.1742 -12.1138 -12.0320 -11.9777 -11.7649 -11.6836 -11.3372 -10.8716 -10.0856 -10.0237 -9.9263 -9.8810 -9.8639 -9.8031 -9.7286 -9.6464 -9.5482 2.5403 3.8155 4.1522 4.5926 5.2114 5.9274 6.1895 6.9227 7.0189 7.3415 7.4606 7.6646 8.4766 8.6523 8.9677 9.2020 9.4324 9.6904 9.8201 9.8880 11.2622 13.1221 13.2221 14.1705 15.3159 22.3749 22.6537 22.8092 23.2067 23.8823 24.4231 24.5715 24.7551 25.0436 25.3336 25.6227 25.9285 26.0654 26.2270 26.3129 26.7611 26.9840 27.0340 27.4192 28.0427 28.3386 28.4550 28.7101 28.8692 29.1849 29.4226 29.7184 30.0440 30.5287 30.7043 30.9743 31.1766 31.7085 31.7900 32.1159 32.3043 32.4612 32.7612 32.8263 33.1884 33.3293 33.7261 33.9674 34.3390 34.7150 35.0351 35.5372 35.6288 36.4559 36.6825 37.1752 37.4608 37.7550 38.2728 39.2987 40.0204 40.7620 40.9067 42.0731 43.1656 44.1284 45.1343 46.4011 46.5498 47.3070 47.8155 48.1550 48.2606 48.2869 48.4406 48.5099 48.5234 48.6289 48.7103 48.7827 48.8756 48.9156 49.0181 49.0785 49.1319 49.1656 49.2057 49.3270 49.4100 49.4624 49.5683 49.7419 49.8276 50.0853 50.2089 50.4029 50.6997 51.5178 51.7716 52.5069 52.6467 53.2855 54.3502 54.7331 54.9223 55.3422 56.0364 56.2646 56.6905 63.5080 65.6403 66.8462 67.1588 67.6540 67.7803 68.1009 68.4147 69.3705 69.9596 70.1327 71.3112 71.7457 73.3856 73.4269 73.8079 74.2666 74.5642 74.8531 75.0409 75.2076 75.5124 84.8278 87.6117 88.9780 89.3804 270.8324 688.0456 689.6562 691.6944 692.2022 694.0030 694.9816 695.2704 695.8973 697.0965 890.1316 890.8042 898.6760 -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 0.702991 -0.404707 -0.415322 -0.426638 -0.753300 0.477134 0.450446 0.462157 0.442818 -0.937067 0.450596 -0.946469 0.442290 0.454054 0.446323 -0.897387 0.466873 -0.918558 0.447023 -0.953781 0.445051 -0.912255 0.475146 0.460020 -0.917406 0.455520 0.442878 -0.940909 0.448808 0.453673 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 4.2970 9.4047 9.4153 9.4266 8.7533 0.5229 0.5496 0.5378 0.5572 8.9371 0.5494 8.9465 0.5577 0.5459 0.5537 8.8974 0.5331 8.9186 0.5530 8.9538 0.5549 8.9123 0.5249 0.5400 8.9174 0.5445 0.5571 8.9409 0.5512 0.5463 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 0.7030 -0.4047 -0.4153 -0.4266 -0.7533 0.4771 0.4504 0.4622 0.4428 -0.9371 0.4506 -0.9465 0.4423 0.4541 0.4463 -0.8974 0.4669 -0.9186 0.4470 -0.9538 0.4451 -0.9123 0.4751 0.4600 -0.9174 0.4555 0.4429 -0.9409 0.4488 0.4537 3.6526 0.9953 0.9856 0.9827 1.9005 0.7524 0.7996 0.7759 0.8356 1.5955 0.8256 1.5884 0.8312 0.8044 0.8251 1.6452 0.7961 1.6162 0.8280 1.5792 0.8281 1.6345 0.7954 0.7731 1.6215 0.8201 0.8062 1.6050 0.8312 0.8110 3.6526 0.9953 0.9856 0.9827 1.9005 0.7524 0.7996 0.7759 0.8356 1.5955 0.8256 1.5884 0.8312 0.8044 0.8251 1.6452 0.7961 1.6162 0.8280 1.5792 0.8281 1.6345 0.7953 0.7731 1.6215 0.8201 0.8062 1.6050 0.8312 0.8110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9654 0.8768 0.8239 0.9007 0.7429 0.1202 0.7538 0.7659 0.1584 0.6755 0.6696 0.7330 0.1417 0.1561 0.6915 0.6924 0.1397 0.1330 0.7115 0.6830 0.1446 0.6845 0.1703 0.6681 0.7736 0.1539 0.6668 0.7585 0.6567 0.7101 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 20 10 24 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013180221 -1010.056868885970 9.17094 -11.22878 -2.05784 9.07344 -10.13207 -1.05863 -13.92961 14.40605 0.47644 2.36271 6.00554 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0882,-1.0428,1.1547;-1.9223,-1.8616,1.9251;-1.4335,.3054,1.3628;.2451,-1.2308,1.6311;-1.1885,-1.3149,-.2597;-1.1144,-2.2537,-.4619;1.9545,-1.943,.3995;1.1831,1.8362,1.9491;2.6011,1.4787,-.6804;-.4813,2.5798,-.3628;-.8867,2.2835,-1.2067;3.6121,.6183,.5387;3.3444,-.2789,.2599;-.7174,1.888,.2654;3.0133,.8214,1.282;1.6572,1.1778,2.4674;1.1735,.3593,2.295;2.5934,-1.8679,-.3173;2.0676,-1.4794,-1.0452;2.0137,1.8433,-1.3744;1.2129,2.1534,-.9076;-3.2865,-.1325,-1.6356;-2.5955,-.6159,-1.141;-3.7361,.3871,-.9616;-1.497,1.6312,-2.7391;-2.1894,1.0296,-2.3884;-.7607,1.0415,-2.9363;.9361,-.5484,-2.1563;1.3098,.3296,-1.9138;.182,-.6696,-1.5582; 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 1062.9366577643 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.015e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.043 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:-1.0882,-1.0428,1.1547;-1.9223,-1.8616,1.9251;-1.4335,.3054,1.3628;.2451,-1.2308,1.6311;-1.1885,-1.3149,-.2597;-1.1144,-2.2537,-.4619;1.9545,-1.943,.3995;1.1831,1.8362,1.9491;2.6011,1.4787,-.6804;-.4813,2.5798,-.3628;-.8867,2.2835,-1.2067;3.6121,.6183,.5387;3.3444,-.2789,.2599;-.7174,1.888,.2654;3.0133,.8214,1.282;1.6572,1.1778,2.4674;1.1735,.3593,2.295;2.5934,-1.8679,-.3173;2.0676,-1.4794,-1.0452;2.0137,1.8433,-1.3744;1.2129,2.1534,-.9076;-3.2865,-.1325,-1.6356;-2.5955,-.6159,-1.141;-3.7361,.3871,-.9616;-1.497,1.6312,-2.7391;-2.1894,1.0296,-2.3884;-.7607,1.0415,-2.9363;.9361,-.5484,-2.1563;1.3098,.3296,-1.9138;.182,-.6696,-1.5582; 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 2149 GEPOL Volume 1376.4652 GEPOL Surface-area 1011.0479 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14871634 1062.93665776 -2073.08537411 -3533.41090680 1460.32553269 -0.12822568 -2014.09667667 1003.94796033 2.00617637 61.000084747390 61.000084747390 122.000169494780 -64.219689805216 -5.521769342728 -69.741459147944 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 -681.5720 -681.5099 -681.2834 -530.2900 -530.1096 -530.0779 -529.9871 -529.9802 -529.8747 -529.8504 -529.6797 -529.6295 -191.8047 -35.3920 -34.1406 -34.0207 -30.3331 -30.3013 -30.1282 -30.0140 -29.8207 -29.6880 -29.6274 -29.5539 -29.1986 -17.1846 -16.1049 -15.9330 -15.8455 -15.8046 -15.7006 -15.6450 -15.5423 -15.5113 -15.4638 -14.9739 -14.8216 -13.2423 -12.9748 -12.6787 -12.6289 -12.5802 -12.4624 -12.2198 -12.1758 -12.1152 -12.0336 -11.9778 -11.7648 -11.6843 -11.3369 -10.8712 -10.0848 -10.0245 -9.9262 -9.8826 -9.8663 -9.8048 -9.7306 -9.6455 -9.5490 2.5398 3.8152 4.1508 4.5934 5.2118 5.9281 6.1880 6.9215 7.0189 7.3433 7.4591 7.6658 8.4756 8.6523 8.9681 9.2020 9.4327 9.6909 9.8220 9.8859 11.2593 13.1219 13.2213 14.1724 15.3156 22.3736 22.6512 22.8081 23.2054 23.8842 24.4239 24.5738 24.7562 25.0431 25.3336 25.6220 25.9325 26.0668 26.2258 26.3127 26.7629 26.9834 27.0368 27.4198 28.0416 28.3387 28.4560 28.7095 28.8701 29.1849 29.4239 29.7150 30.0447 30.5291 30.7042 30.9734 31.1792 31.7089 31.7888 32.1162 32.3018 32.4625 32.7615 32.8253 33.1868 33.3323 33.7258 33.9669 34.3365 34.7138 35.0349 35.5396 35.6268 36.4533 36.6815 37.1792 37.4594 37.7572 38.2808 39.3124 40.0179 40.7649 40.9134 42.0748 43.1709 44.1305 45.1379 46.3978 46.5499 47.3064 47.8160 48.1534 48.2579 48.2858 48.4392 48.5083 48.5222 48.6287 48.7097 48.7821 48.8753 48.9152 49.0193 49.0761 49.1304 49.1641 49.2057 49.3277 49.4110 49.4612 49.5688 49.7433 49.8274 50.0831 50.2079 50.3985 50.6985 51.5196 51.7687 52.5027 52.6459 53.2863 54.3490 54.7277 54.9215 55.3433 56.0365 56.2627 56.6901 63.5054 65.6425 66.8510 67.1594 67.6533 67.7793 68.1013 68.4102 69.3695 69.9576 70.1368 71.3235 71.7439 73.3858 73.4212 73.8055 74.2652 74.5659 74.8549 75.0373 75.2108 75.5080 84.8276 87.6130 88.9759 89.3814 270.8334 688.0429 689.6548 691.6947 692.2028 694.0074 694.9839 695.2676 695.8916 697.1009 890.1318 890.8060 898.6779 -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 0.702956 -0.404653 -0.415387 -0.426649 -0.753292 0.477119 0.450470 0.462100 0.442865 -0.936944 0.450609 -0.946388 0.442284 0.454016 0.446277 -0.897396 0.466933 -0.918555 0.447049 -0.953848 0.445031 -0.912298 0.475096 0.460068 -0.917499 0.455522 0.442871 -0.940822 0.448831 0.453633 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 4.2970 9.4047 9.4154 9.4266 8.7533 0.5229 0.5495 0.5379 0.5571 8.9369 0.5494 8.9464 0.5577 0.5460 0.5537 8.8974 0.5331 8.9186 0.5530 8.9538 0.5550 8.9123 0.5249 0.5399 8.9175 0.5445 0.5571 8.9408 0.5512 0.5464 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 0.7030 -0.4047 -0.4154 -0.4266 -0.7533 0.4771 0.4505 0.4621 0.4429 -0.9369 0.4506 -0.9464 0.4423 0.4540 0.4463 -0.8974 0.4669 -0.9186 0.4470 -0.9538 0.4450 -0.9123 0.4751 0.4601 -0.9175 0.4555 0.4429 -0.9408 0.4488 0.4536 3.6526 0.9954 0.9855 0.9827 1.9005 0.7524 0.7996 0.7759 0.8355 1.5957 0.8256 1.5885 0.8312 0.8044 0.8252 1.6452 0.7960 1.6162 0.8279 1.5792 0.8281 1.6344 0.7954 0.7731 1.6214 0.8200 0.8063 1.6051 0.8312 0.8111 3.6526 0.9954 0.9855 0.9827 1.9005 0.7524 0.7996 0.7759 0.8355 1.5957 0.8256 1.5885 0.8312 0.8044 0.8252 1.6452 0.7960 1.6162 0.8279 1.5792 0.8281 1.6344 0.7954 0.7731 1.6214 0.8200 0.8063 1.6051 0.8312 0.8111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9654 0.8768 0.8239 0.9008 0.7429 0.1202 0.7538 0.7660 0.1584 0.6754 0.6696 0.7331 0.1418 0.1561 0.6915 0.6925 0.1397 0.1330 0.7114 0.6830 0.1445 0.6845 0.1703 0.6682 0.7736 0.1539 0.6668 0.7585 0.6566 0.7102 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 20 10 24 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013180286 -1010.056888438808 9.16529 -11.22177 -2.05648 9.07582 -10.13554 -1.05971 -13.92876 14.41283 0.48407 2.36356 6.00770 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0882,-1.0428,1.1547;-1.9223,-1.8616,1.9251;-1.4335,.3054,1.3628;.2451,-1.2308,1.6311;-1.1885,-1.3149,-.2597;-1.1144,-2.2537,-.4619;1.9545,-1.943,.3995;1.1831,1.8362,1.9491;2.6011,1.4787,-.6804;-.4813,2.5798,-.3628;-.8867,2.2835,-1.2067;3.6121,.6183,.5387;3.3444,-.2789,.2599;-.7174,1.888,.2654;3.0133,.8214,1.282;1.6572,1.1778,2.4674;1.1735,.3593,2.295;2.5934,-1.8679,-.3173;2.0676,-1.4794,-1.0452;2.0137,1.8433,-1.3744;1.2129,2.1534,-.9076;-3.2865,-.1325,-1.6356;-2.5955,-.6159,-1.141;-3.7361,.3871,-.9616;-1.497,1.6312,-2.7391;-2.1894,1.0296,-2.3884;-.7607,1.0415,-2.9363;.9361,-.5484,-2.1563;1.3098,.3296,-1.9138;.182,-.6696,-1.5582; 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 1062.9366577643 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.015e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.031 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0882,-1.0428,1.1547;-1.9223,-1.8616,1.9251;-1.4335,.3054,1.3628;.2451,-1.2308,1.6311;-1.1885,-1.3149,-.2597;-1.1144,-2.2537,-.4619;1.9545,-1.943,.3995;1.1831,1.8362,1.9491;2.6011,1.4787,-.6804;-.4813,2.5798,-.3628;-.8867,2.2835,-1.2067;3.6121,.6183,.5387;3.3444,-.2789,.2599;-.7174,1.888,.2654;3.0133,.8214,1.282;1.6572,1.1778,2.4674;1.1735,.3593,2.295;2.5934,-1.8679,-.3173;2.0676,-1.4794,-1.0452;2.0137,1.8433,-1.3744;1.2129,2.1534,-.9076;-3.2865,-.1325,-1.6356;-2.5955,-.6159,-1.141;-3.7361,.3871,-.9616;-1.497,1.6312,-2.7391;-2.1894,1.0296,-2.3884;-.7607,1.0415,-2.9363;.9361,-.5484,-2.1563;1.3098,.3296,-1.9138;.182,-.6696,-1.5582; 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 2149 GEPOL Volume 1376.4652 GEPOL Surface-area 1011.0479 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14871511 1062.93665776 -2073.08537288 -3533.41120477 1460.32583189 -0.12821374 -2014.09673911 1003.94802399 2.00617631 61.000084737157 61.000084737157 122.000169474313 -64.219704835485 -5.521769553107 -69.741474388592 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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