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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.221,-2.005,-.8203;1.5478,-1.8805,-.4121;-.0639,-1.0407,-1.8042;-.0084,-3.2703,-1.3333;-.6573,-1.8014,.3671;-1.6348,-1.5287,.1544;-.3029,-1.1783,1.1506;-2.3874,1.7402,.5411;.3868,2.21,-2.4918;2.2353,1.2466,-1.2289;.0751,-.378,2.2432;-.5487,.3805,2.2641;-3.0162,-1.0854,-.1077;-3.2956,-1.4469,-.9551;.9526,.0341,2.0639;-2.9602,-.1015,-.2398;.4732,1.8663,-1.5964;.1306,.9624,-1.6425;-2.7632,1.5479,-.3444;-2.023,1.676,-.9461;3.0444,.8137,-.9023;2.8934,-.1217,-1.0724;2.3372,1.0064,1.7089;3.0989,.9879,2.2965;2.6838,.8898,.7937;.6666,3.1807,1.0602;1.3309,2.5483,1.3901;.5451,2.9151,.1356;-1.4789,1.8914,2.0318;-1.8575,2.3363,2.7973;-.7206,2.4531,1.7339; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.2132180472 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.890e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.221,-2.005,-.8203;1.5478,-1.8805,-.4121;-.0639,-1.0407,-1.8042;-.0084,-3.2703,-1.3333;-.6573,-1.8014,.3671;-1.6348,-1.5287,.1544;-.3029,-1.1783,1.1506;-2.3874,1.7402,.5411;.3868,2.21,-2.4918;2.2353,1.2466,-1.2289;.0751,-.378,2.2432;-.5487,.3805,2.2641;-3.0162,-1.0854,-.1077;-3.2956,-1.4469,-.9551;.9526,.0341,2.0639;-2.9602,-.1015,-.2398;.4732,1.8663,-1.5964;.1306,.9624,-1.6425;-2.7632,1.5479,-.3444;-2.023,1.676,-.9461;3.0444,.8137,-.9023;2.8934,-.1217,-1.0724;2.3372,1.0064,1.7089;3.0989,.9879,2.2965;2.6838,.8898,.7937;.6666,3.1807,1.0602;1.3309,2.5483,1.3901;.5451,2.9151,.1356;-1.4789,1.8914,2.0318;-1.8575,2.3363,2.7973;-.7206,2.4531,1.7339; 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 2182 GEPOL Volume 1377.1902 GEPOL Surface-area 1011.3342 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60840822 1089.21321805 -2099.82162627 -3570.31389749 1470.49227123 -0.08432720 -2014.91503837 1004.30663015 2.00627476 60.999976384633 60.999976384633 121.999952769265 -64.259963291664 -5.531267037483 -69.791230329147 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.7654 -681.6890 -681.5450 -530.9486 -530.7082 -530.4852 -530.4572 -530.4298 -530.3867 -530.2891 -530.2166 -530.1458 -192.2390 -35.6979 -34.4042 -34.3471 -31.3195 -30.7274 -30.5803 -30.5570 -30.3915 -30.1190 -30.0758 -29.9068 -29.7627 -17.6983 -17.2236 -16.4606 -16.3604 -16.2921 -16.2563 -16.1583 -16.0081 -15.9291 -15.8579 -15.8384 -15.3182 -15.0263 -13.7292 -13.4011 -13.0487 -12.9830 -12.9253 -12.8091 -12.5571 -12.4193 -12.2021 -12.1228 -12.0412 -11.9227 -11.5507 -11.5369 -11.2569 -10.4694 -10.4090 -10.3191 -10.2971 -10.2245 -10.1648 -10.0916 -10.0402 2.4302 3.8135 3.9677 4.3684 4.9313 5.6344 5.9150 6.1868 6.4703 6.8557 7.5024 7.6839 7.9895 8.2959 8.3930 8.7237 8.9460 9.2843 9.5215 9.6721 10.3234 10.7969 11.7429 13.1054 13.9921 14.9075 21.3925 22.2538 22.6576 23.0308 23.4373 23.5608 23.7433 24.0243 24.3402 24.8226 25.0140 25.1207 25.4349 25.7669 25.8567 26.3320 26.9702 26.9972 27.1581 27.6660 28.0669 28.3442 28.5840 29.1280 29.4076 29.6259 29.9125 29.9683 30.4530 30.8485 31.0708 31.1670 31.4751 31.6042 31.8934 32.2774 32.4451 32.6070 32.7712 32.9573 33.1354 33.4719 33.6913 33.9614 34.1540 34.3405 34.8748 35.1382 35.4179 35.4428 36.0556 36.5142 37.2095 37.3355 37.4127 37.5335 38.9918 39.1776 40.0988 41.1006 41.1795 42.6128 44.9728 45.7130 45.9277 47.1742 47.5890 47.7230 47.8612 47.9189 48.0441 48.1105 48.2477 48.2982 48.3306 48.3998 48.4768 48.5125 48.6171 48.6291 48.6723 48.7498 48.7914 48.9402 49.0206 49.1260 49.3588 49.5284 49.6029 50.1987 50.7079 51.1560 51.6980 51.8897 52.1470 52.6113 53.1276 53.6677 54.0027 54.0753 54.4647 54.7683 55.4469 56.3861 60.8080 66.0137 66.4739 67.1084 67.2739 67.8849 68.0944 69.2523 69.4651 69.6899 69.9500 70.2455 70.7815 72.7729 73.3936 73.7763 74.2650 74.4623 74.6502 75.3402 75.7099 77.4803 81.0979 82.7560 88.0481 88.8376 88.9744 270.3442 686.7368 689.2941 690.9853 692.1019 694.0681 694.7190 695.6895 696.8465 699.1032 890.1192 891.0778 899.0590 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.712145 -0.402016 -0.410440 -0.386296 -0.822445 0.525602 0.531251 0.468625 0.476887 0.458560 -0.938261 0.470400 -0.908629 0.474284 0.475946 0.475231 -0.873983 0.478132 -0.910462 0.452491 -0.903190 0.462026 -0.895872 0.473816 0.471088 -0.920194 0.458401 0.455921 -0.895437 0.474037 0.472382 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 B F F F O H 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 4.2879 9.4020 9.4104 9.3863 8.8224 0.4744 0.4687 0.5314 0.5231 0.5414 8.9383 0.5296 8.9086 0.5257 0.5241 0.5248 8.8740 0.5219 8.9105 0.5475 8.9032 0.5380 8.8959 0.5262 0.5289 8.9202 0.5416 0.5441 8.8954 0.5260 0.5276 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7121 -0.4020 -0.4104 -0.3863 -0.8224 0.5256 0.5313 0.4686 0.4769 0.4586 -0.9383 0.4704 -0.9086 0.4743 0.4759 0.4752 -0.8740 0.4781 -0.9105 0.4525 -0.9032 0.4620 -0.8959 0.4738 0.4711 -0.9202 0.4584 0.4559 -0.8954 0.4740 0.4724 3.6505 0.9990 0.9977 1.0148 1.8059 0.7443 0.7344 0.8032 0.7581 0.8092 1.6334 0.8033 1.6595 0.7606 0.7993 0.8013 1.7109 0.7792 1.6406 0.7928 1.6472 0.7845 1.6952 0.7612 0.8029 1.6300 0.8106 0.8043 1.7007 0.7611 0.8009 3.6505 0.9990 0.9977 1.0148 1.8059 0.7443 0.7344 0.8032 0.7581 0.8092 1.6334 0.8033 1.6595 0.7606 0.7993 0.8013 1.7109 0.7792 1.6406 0.7928 1.6472 0.7845 1.6952 0.7612 0.8029 1.6300 0.8106 0.8043 1.7007 0.7611 0.8009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9277 0.8884 0.9873 0.7831 0.5019 0.4639 0.2350 0.2647 0.6641 0.1396 0.7579 0.1137 0.6952 0.6614 0.6491 0.1391 0.7592 0.6186 0.1460 0.1806 0.7002 0.7593 0.7513 0.1636 0.7586 0.6355 0.1173 0.6931 0.7239 0.1731 0.7586 0.6235 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013493275 -1010.513642755579 -3.39493 3.12865 -0.26628 22.98652 -19.77397 3.21255 10.19352 -10.05941 0.13411 3.22635 8.20074 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2249,-2.004,-.8173;1.55,-1.8799,-.4063;-.0573,-1.0401,-1.8008;-.0033,-3.2688,-1.3366;-.6567,-1.802,.3686;-1.6352,-1.5315,.1553;-.3036,-1.1793,1.1533;-2.3852,1.7389,.543;.3899,2.2112,-2.4914;2.2378,1.2478,-1.231;.0747,-.3768,2.2453;-.5483,.3821,2.2666;-3.0177,-1.0871,-.1118;-3.2921,-1.4451,-.9631;.9515,.0357,2.0648;-2.9626,-.1025,-.2405;.479,1.8635,-1.5979;.119,.9678,-1.6422;-2.767,1.5495,-.341;-2.03,1.683,-.9465;3.0428,.8098,-.901;2.8845,-.1246,-1.0715;2.3378,1.0076,1.7076;3.1014,.9838,2.2926;2.6819,.89,.7914;.6642,3.1776,1.0583;1.3332,2.5492,1.3876;.5446,2.911,.1344;-1.477,1.8902,2.0346;-1.8558,2.3379,2.7981;-.7211,2.4533,1.7324; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.2614065149 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.897e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2249,-2.004,-.8173;1.55,-1.8799,-.4063;-.0573,-1.0401,-1.8008;-.0033,-3.2688,-1.3366;-.6567,-1.802,.3686;-1.6352,-1.5315,.1553;-.3036,-1.1793,1.1533;-2.3852,1.7389,.543;.3899,2.2112,-2.4914;2.2378,1.2478,-1.231;.0747,-.3768,2.2453;-.5483,.3821,2.2666;-3.0177,-1.0871,-.1118;-3.2921,-1.4451,-.9631;.9515,.0357,2.0648;-2.9626,-.1025,-.2405;.479,1.8635,-1.5979;.119,.9678,-1.6422;-2.767,1.5495,-.341;-2.03,1.683,-.9465;3.0428,.8098,-.901;2.8845,-.1246,-1.0715;2.3378,1.0076,1.7076;3.1014,.9838,2.2926;2.6819,.89,.7914;.6642,3.1776,1.0583;1.3332,2.5492,1.3876;.5446,2.911,.1344;-1.477,1.8902,2.0346;-1.8558,2.3379,2.7981;-.7211,2.4533,1.7324; 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 2183 GEPOL Volume 1377.3872 GEPOL Surface-area 1011.5615 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60846866 1089.26140651 -2099.86987518 -3570.41667716 1470.54680198 -0.08443755 -2014.91147320 1004.30300453 2.00627845 60.999969737655 60.999969737655 121.999939475309 -64.259677689374 -5.531281495605 -69.790959184979 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-16.1545 -16.0038 -15.9224 -15.8571 -15.8363 -15.3129 -15.0277 -13.7333 -13.4012 -13.0473 -12.9879 -12.9237 -12.8062 -12.5593 -12.4201 -12.2087 -12.1177 -12.0399 -11.9263 -11.5471 -11.5366 -11.2564 -10.4681 -10.4088 -10.3168 -10.2951 -10.2237 -10.1627 -10.0902 -10.0408 2.4314 3.8120 3.9715 4.3646 4.9350 5.6243 5.9143 6.1901 6.4836 6.8570 7.5036 7.6908 7.9759 8.3001 8.4066 8.7348 8.9491 9.2892 9.5264 9.6713 10.3105 10.7980 11.7392 13.0983 13.9701 14.9137 21.3843 22.2582 22.6604 23.0393 23.4286 23.5561 23.7404 24.0234 24.3378 24.8219 25.0121 25.1171 25.4275 25.7636 25.8540 26.3379 26.9730 26.9981 27.1586 27.6711 28.0728 28.3452 28.5959 29.1416 29.3976 29.6307 29.9201 29.9729 30.4586 30.8671 31.0663 31.1716 31.4771 31.5998 31.8986 32.2785 32.4434 32.6004 32.7748 32.9597 33.1264 33.4755 33.6843 33.9573 34.1574 34.3582 34.8839 35.1432 35.4170 35.4334 36.0498 36.5060 37.2137 37.3230 37.4149 37.5420 38.9692 39.1722 40.1044 41.0921 41.2022 42.5768 44.9504 45.7540 45.9490 47.1694 47.5819 47.7241 47.8639 47.9162 48.0480 48.1081 48.2462 48.2952 48.3268 48.4018 48.4641 48.5108 48.6010 48.6198 48.6742 48.7470 48.7878 48.9300 49.0505 49.1208 49.3423 49.4925 49.5662 50.1891 50.7203 51.1465 51.6960 51.8762 52.1465 52.6262 53.1280 53.6659 54.0124 54.0694 54.4655 54.7682 55.4509 56.3892 60.8064 66.0138 66.4320 67.0930 67.2740 67.8791 68.0904 69.2372 69.4821 69.7019 69.9346 70.2383 70.7996 72.8406 73.3734 73.7842 74.2368 74.5011 74.6729 75.2930 75.7168 77.4270 81.0533 82.7376 88.0213 88.8571 88.9664 270.3363 686.7391 689.2724 691.0046 692.1056 694.0738 694.7493 695.6851 696.8429 699.0724 890.1510 891.0597 899.0491 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.712397 -0.401412 -0.409672 -0.387716 -0.822606 0.525489 0.531300 0.468513 0.476937 0.458886 -0.938378 0.470484 -0.908407 0.474280 0.475742 0.475056 -0.873817 0.478193 -0.910372 0.452790 -0.903581 0.462085 -0.896177 0.473656 0.471072 -0.920198 0.458489 0.455914 -0.895589 0.474020 0.472623 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 B F F F O H 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 4.2876 9.4014 9.4097 9.3877 8.8226 0.4745 0.4687 0.5315 0.5231 0.5411 8.9384 0.5295 8.9084 0.5257 0.5243 0.5249 8.8738 0.5218 8.9104 0.5472 8.9036 0.5379 8.8962 0.5263 0.5289 8.9202 0.5415 0.5441 8.8956 0.5260 0.5274 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7124 -0.4014 -0.4097 -0.3877 -0.8226 0.5255 0.5313 0.4685 0.4769 0.4589 -0.9384 0.4705 -0.9084 0.4743 0.4757 0.4751 -0.8738 0.4782 -0.9104 0.4528 -0.9036 0.4621 -0.8962 0.4737 0.4711 -0.9202 0.4585 0.4559 -0.8956 0.4740 0.4726 3.6502 0.9999 0.9985 1.0130 1.8061 0.7445 0.7344 0.8033 0.7580 0.8089 1.6333 0.8033 1.6599 0.7606 0.7995 0.8015 1.7111 0.7791 1.6407 0.7922 1.6472 0.7846 1.6947 0.7613 0.8029 1.6301 0.8105 0.8043 1.7007 0.7611 0.8006 3.6502 0.9999 0.9985 1.0130 1.8061 0.7445 0.7344 0.8033 0.7580 0.8089 1.6333 0.8033 1.6599 0.7606 0.7995 0.8015 1.7111 0.7791 1.6407 0.7922 1.6472 0.7846 1.6947 0.7613 0.8029 1.6301 0.8105 0.8043 1.7007 0.7611 0.8006 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9280 0.8901 0.9854 0.7825 0.5023 0.4640 0.2347 0.2646 0.6641 0.1396 0.7579 0.1141 0.6947 0.6610 0.6494 0.1396 0.7592 0.6192 0.1459 0.1802 0.7008 0.7597 0.7509 0.1643 0.7588 0.6349 0.1173 0.6930 0.7237 0.1734 0.7586 0.6229 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013492833 -1010.513664169802 -3.44293 3.15654 -0.28639 22.99329 -19.75792 3.23537 10.16559 -10.04688 0.11872 3.25019 8.26131 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2301,-2.0029,-.8135;1.5528,-1.8808,-.3966;-.0477,-1.0402,-1.7976;.0021,-3.268,-1.3364;-.6561,-1.8016,.3697;-1.6343,-1.5323,.1533;-.3052,-1.1785,1.155;-2.3874,1.7392,.5463;.3945,2.2136,-2.4928;2.2316,1.2432,-1.2322;.0734,-.3757,2.2476;-.5484,.3844,2.2688;-3.0186,-1.0885,-.1167;-3.2889,-1.4439,-.9709;.9502,.0362,2.0666;-2.9636,-.1037,-.244;.4802,1.8664,-1.5989;.1166,.9732,-1.6422;-2.7729,1.5522,-.3369;-2.0379,1.6907,-.9442;3.038,.8076,-.9015;2.8793,-.1274,-1.0692;2.3387,1.0071,1.7046;3.1042,.9804,2.2869;2.6806,.8892,.7871;.6628,3.175,1.0556;1.3317,2.5464,1.3853;.5428,2.907,.1325;-1.4748,1.8901,2.0356;-1.8532,2.3385,2.7989;-.7164,2.4513,1.7348; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.3203461866 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.901e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2301,-2.0029,-.8135;1.5528,-1.8808,-.3966;-.0477,-1.0402,-1.7976;.0021,-3.268,-1.3364;-.6561,-1.8016,.3697;-1.6343,-1.5323,.1533;-.3052,-1.1785,1.155;-2.3874,1.7392,.5463;.3945,2.2136,-2.4928;2.2316,1.2432,-1.2322;.0734,-.3757,2.2476;-.5484,.3844,2.2688;-3.0186,-1.0885,-.1167;-3.2889,-1.4439,-.9709;.9502,.0362,2.0666;-2.9636,-.1037,-.244;.4802,1.8664,-1.5989;.1166,.9732,-1.6422;-2.7729,1.5522,-.3369;-2.0379,1.6907,-.9442;3.038,.8076,-.9015;2.8793,-.1274,-1.0692;2.3387,1.0071,1.7046;3.1042,.9804,2.2869;2.6806,.8892,.7871;.6628,3.175,1.0556;1.3317,2.5464,1.3853;.5428,2.907,.1325;-1.4748,1.8901,2.0356;-1.8532,2.3385,2.7989;-.7164,2.4513,1.7348; 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 2185 GEPOL Volume 1377.5806 GEPOL Surface-area 1011.7650 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60855959 1089.32034619 -2099.92890578 -3570.52228953 1470.59338375 -0.08463514 -2014.91027007 1004.30171048 2.00627984 60.999965121500 60.999965121500 121.999930242999 -64.259485717970 -5.531320735737 -69.790806453707 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.7582 -681.7041 -681.5276 -530.9639 -530.7069 -530.4935 -530.4531 -530.4167 -530.3809 -530.2894 -530.2207 -530.1466 -192.2426 -35.7009 -34.4209 -34.3244 -31.3145 -30.7353 -30.5834 -30.5542 -30.3913 -30.1207 -30.0714 -29.9032 -29.7584 -17.6935 -17.2234 -16.4680 -16.3594 -16.2744 -16.2447 -16.1496 -15.9993 -15.9200 -15.8563 -15.8346 -15.3101 -15.0314 -13.7359 -13.4029 -13.0483 -12.9909 -12.9261 -12.8075 -12.5603 -12.4237 -12.2114 -12.1146 -12.0406 -11.9317 -11.5462 -11.5379 -11.2589 -10.4732 -10.4093 -10.3147 -10.2927 -10.2230 -10.1618 -10.0893 -10.0415 2.4333 3.8115 3.9736 4.3614 4.9369 5.6175 5.9145 6.1981 6.4878 6.8555 7.5064 7.7015 7.9651 8.3100 8.4115 8.7450 8.9535 9.2893 9.5326 9.6675 10.3014 10.7964 11.7315 13.1019 13.9514 14.9213 21.3801 22.2590 22.6601 23.0364 23.4274 23.5542 23.7365 24.0177 24.3320 24.8237 25.0104 25.1171 25.4162 25.7691 25.8573 26.3384 26.9802 27.0027 27.1613 27.6798 28.0762 28.3457 28.6029 29.1530 29.4016 29.6353 29.9272 29.9774 30.4618 30.8901 31.0570 31.1809 31.4853 31.6018 31.9013 32.2843 32.4441 32.6046 32.7757 32.9557 33.1187 33.4807 33.6762 33.9541 34.1631 34.3686 34.8905 35.1531 35.4077 35.4345 36.0439 36.4994 37.2073 37.3149 37.4144 37.5516 38.9604 39.1701 40.1002 41.0886 41.2195 42.5555 44.9430 45.7649 45.9589 47.1710 47.5779 47.7202 47.8605 47.9136 48.0491 48.1082 48.2463 48.2908 48.3258 48.4047 48.4635 48.5130 48.5951 48.6128 48.6802 48.7419 48.7866 48.9273 49.0625 49.1164 49.3316 49.4768 49.5462 50.1789 50.7104 51.1388 51.6983 51.8756 52.1489 52.6308 53.1251 53.6716 54.0094 54.0658 54.4678 54.7669 55.4610 56.3928 60.7976 66.0355 66.4198 67.0910 67.2998 67.8821 68.0953 69.2279 69.5081 69.7213 69.9297 70.2350 70.8077 72.8376 73.3908 73.7942 74.2180 74.5251 74.7135 75.2597 75.7176 77.3755 81.0137 82.7186 88.0170 88.8660 88.9628 270.3326 686.7379 689.2641 691.0137 692.1270 694.0937 694.7940 695.6863 696.8393 699.0553 890.1731 891.0471 899.0489 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.712429 -0.400727 -0.408735 -0.389207 -0.822645 0.525389 0.531268 0.468395 0.477134 0.459018 -0.938407 0.470561 -0.908163 0.474245 0.475535 0.474854 -0.873411 0.478285 -0.910360 0.452898 -0.903725 0.462184 -0.896572 0.473455 0.471084 -0.920348 0.458520 0.456043 -0.895729 0.473977 0.472754 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 B F F F O H 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 4.2876 9.4007 9.4087 9.3892 8.8226 0.4746 0.4687 0.5316 0.5229 0.5410 8.9384 0.5294 8.9082 0.5258 0.5245 0.5251 8.8734 0.5217 8.9104 0.5471 8.9037 0.5378 8.8966 0.5265 0.5289 8.9203 0.5415 0.5440 8.8957 0.5260 0.5272 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7124 -0.4007 -0.4087 -0.3892 -0.8226 0.5254 0.5313 0.4684 0.4771 0.4590 -0.9384 0.4706 -0.9082 0.4742 0.4755 0.4749 -0.8734 0.4783 -0.9104 0.4529 -0.9037 0.4622 -0.8966 0.4735 0.4711 -0.9203 0.4585 0.4560 -0.8957 0.4740 0.4728 3.6503 1.0009 0.9996 1.0110 1.8062 0.7447 0.7345 0.8033 0.7579 0.8089 1.6333 0.8032 1.6603 0.7606 0.7997 0.8016 1.7120 0.7788 1.6406 0.7918 1.6474 0.7846 1.6941 0.7615 0.8029 1.6302 0.8105 0.8044 1.7007 0.7611 0.8005 3.6503 1.0009 0.9996 1.0110 1.8062 0.7447 0.7345 0.8033 0.7579 0.8089 1.6333 0.8032 1.6603 0.7606 0.7997 0.8016 1.7120 0.7788 1.6406 0.7918 1.6474 0.7846 1.6941 0.7615 0.8029 1.6302 0.8105 0.8044 1.7007 0.7611 0.8005 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9287 0.8920 0.9834 0.7820 0.5028 0.4641 0.2344 0.2646 0.6642 0.1397 0.7577 0.1148 0.6940 0.6605 0.6499 0.1401 0.7593 0.6199 0.1456 0.1797 0.7013 0.7601 0.7506 0.1651 0.7589 0.6341 0.1175 0.6928 0.7231 0.1740 0.7586 0.6221 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013494514 -1010.513690013018 -3.48988 3.20192 -0.28796 22.99074 -19.75175 3.23899 10.12519 -10.02143 0.10377 3.25342 8.26955 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2476,-1.9994,-.7998;1.5619,-1.8845,-.3613;-.0155,-1.0389,-1.7855;.0203,-3.2658,-1.3307;-.6539,-1.8003,.3738;-1.6296,-1.5346,.1468;-.3098,-1.176,1.161;-2.3962,1.7391,.5589;.4062,2.2282,-2.4965;2.2184,1.2333,-1.2364;.0702,-.3741,2.2555;-.549,.3892,2.2763;-3.019,-1.0945,-.1357;-3.2741,-1.4373,-1.0007;.9463,.0364,2.0704;-2.9708,-.1082,-.2498;.4951,1.8774,-1.6045;.1006,.9974,-1.6403;-2.7929,1.5595,-.3214;-2.0655,1.7129,-.9349;3.0232,.7941,-.9031;2.8535,-.1404,-1.0654;2.3414,1.0051,1.6949;3.1129,.9694,2.269;2.6758,.8851,.7732;.6577,3.1639,1.0487;1.3312,2.5388,1.3771;.5398,2.8959,.1251;-1.4669,1.8864,2.0405;-1.842,2.3409,2.802;-.7125,2.4492,1.7279; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.6286800463 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.913e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2476,-1.9994,-.7998;1.5619,-1.8845,-.3613;-.0155,-1.0389,-1.7855;.0203,-3.2658,-1.3307;-.6539,-1.8003,.3738;-1.6296,-1.5346,.1468;-.3098,-1.176,1.161;-2.3962,1.7391,.5589;.4062,2.2282,-2.4965;2.2184,1.2333,-1.2364;.0702,-.3741,2.2555;-.549,.3892,2.2763;-3.019,-1.0945,-.1357;-3.2741,-1.4373,-1.0007;.9463,.0364,2.0704;-2.9708,-.1082,-.2498;.4951,1.8774,-1.6045;.1006,.9974,-1.6403;-2.7929,1.5595,-.3214;-2.0655,1.7129,-.9349;3.0232,.7941,-.9031;2.8535,-.1404,-1.0654;2.3414,1.0051,1.6949;3.1129,.9694,2.269;2.6758,.8851,.7732;.6577,3.1639,1.0487;1.3312,2.5388,1.3771;.5398,2.8959,.1251;-1.4669,1.8864,2.0405;-1.842,2.3409,2.802;-.7125,2.4492,1.7279; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2178 GEPOL Volume 1378.2496 GEPOL Surface-area 1012.6719 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60881710 1089.62868005 -2100.23749715 -3571.12447607 1470.88697892 -0.08535844 -2014.90716879 1004.29835168 2.00628346 60.999943452041 60.999943452041 121.999886904082 -64.258921682787 -5.531521581147 -69.790443263934 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 0.0000 0.0000 0.0000 -681.7656 -681.7209 -681.5092 -530.9760 -530.7218 -530.5020 -530.4498 -530.4014 -530.3765 -530.2892 -530.2245 -530.1469 -192.2452 -35.7080 -34.4512 -34.2977 -31.3142 -30.7453 -30.5884 -30.5459 -30.3882 -30.1195 -30.0602 -29.9014 -29.7452 -17.6888 -17.2330 -16.4759 -16.3532 -16.2520 -16.2279 -16.1392 -15.9887 -15.9131 -15.8514 -15.8274 -15.3048 -15.0400 -13.7461 -13.4047 -13.0555 -13.0002 -12.9288 -12.8059 -12.5639 -12.4292 -12.2245 -12.1090 -12.0364 -11.9462 -11.5458 -11.5353 -11.2644 -10.4832 -10.4099 -10.3087 -10.2825 -10.2191 -10.1547 -10.0867 -10.0386 2.4326 3.8099 3.9787 4.3542 4.9446 5.5883 5.9206 6.2186 6.4936 6.8542 7.5203 7.7341 7.9309 8.3430 8.4384 8.7790 8.9643 9.2879 9.5567 9.6719 10.2851 10.7845 11.7125 13.1215 13.9012 14.9452 21.3701 22.2593 22.6543 23.0290 23.4198 23.5440 23.7302 24.0084 24.3184 24.8250 25.0022 25.1122 25.3853 25.7701 25.8579 26.3480 26.9778 27.0070 27.1564 27.6993 28.0761 28.3412 28.6272 29.1832 29.3844 29.6561 29.9589 29.9813 30.4698 30.9486 31.0430 31.2041 31.5270 31.5935 31.9160 32.2997 32.4552 32.5963 32.7840 32.9582 33.1100 33.4752 33.6598 33.9572 34.1857 34.4137 34.8959 35.1804 35.3625 35.4488 36.0220 36.4767 37.1594 37.2815 37.4173 37.5906 38.9259 39.1569 40.0890 41.0665 41.2897 42.4627 44.9495 45.7584 45.9696 47.1572 47.5668 47.7130 47.8634 47.9048 48.0587 48.1068 48.2487 48.2829 48.3263 48.3991 48.4484 48.5156 48.5757 48.5839 48.6909 48.7401 48.7885 48.9101 49.0656 49.1058 49.3008 49.4085 49.5158 50.1506 50.7152 51.1125 51.7217 51.8647 52.1786 52.6539 53.1235 53.6845 53.9928 54.0654 54.4804 54.7707 55.4723 56.3980 60.7622 66.0969 66.2531 67.0809 67.4151 67.8684 68.0943 69.1882 69.5694 69.7706 69.9251 70.2347 70.8459 72.8353 73.3891 73.8487 74.1570 74.6621 74.8176 75.1580 75.7289 77.2687 80.9311 82.6658 88.0097 88.8799 88.9544 270.3213 686.7164 689.2204 691.0372 692.1845 694.1423 694.9315 695.6749 696.8484 699.0243 890.2277 891.0131 899.0643 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.712321 -0.399139 -0.406143 -0.393054 -0.822571 0.525167 0.531071 0.468082 0.477854 0.459794 -0.938738 0.470912 -0.907539 0.474125 0.474834 0.474246 -0.871841 0.478642 -0.910301 0.453618 -0.904940 0.462614 -0.898003 0.472807 0.471172 -0.920942 0.458626 0.456521 -0.896403 0.473821 0.473386 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 B F F F O H 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 4.2877 9.3991 9.4061 9.3931 8.8226 0.4748 0.4689 0.5319 0.5221 0.5402 8.9387 0.5291 8.9075 0.5259 0.5252 0.5258 8.8718 0.5214 8.9103 0.5464 8.9049 0.5374 8.8980 0.5272 0.5288 8.9209 0.5414 0.5435 8.8964 0.5262 0.5266 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7123 -0.3991 -0.4061 -0.3931 -0.8226 0.5252 0.5311 0.4681 0.4779 0.4598 -0.9387 0.4709 -0.9075 0.4741 0.4748 0.4742 -0.8718 0.4786 -0.9103 0.4536 -0.9049 0.4626 -0.8980 0.4728 0.4712 -0.9209 0.4586 0.4565 -0.8964 0.4738 0.4734 3.6509 1.0033 1.0026 1.0058 1.8067 0.7453 0.7347 0.8036 0.7572 0.8085 1.6331 0.8031 1.6610 0.7607 0.8003 0.8022 1.7151 0.7776 1.6403 0.7899 1.6473 0.7846 1.6920 0.7621 0.8028 1.6302 0.8105 0.8044 1.7004 0.7612 0.7997 3.6509 1.0033 1.0026 1.0058 1.8067 0.7453 0.7347 0.8036 0.7572 0.8085 1.6331 0.8031 1.6610 0.7607 0.8003 0.8022 1.7151 0.7776 1.6403 0.7899 1.6473 0.7846 1.6920 0.7621 0.8028 1.6302 0.8105 0.8044 1.7004 0.7612 0.7997 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9296 0.8984 0.9781 0.7802 0.5049 0.4643 0.2328 0.2647 0.6646 0.1396 0.7569 0.1173 0.6910 0.6584 0.6514 0.1421 0.7596 0.6226 0.1447 0.1778 0.7037 0.7617 0.7493 0.1679 0.7595 0.6312 0.1181 0.6921 0.7210 0.1761 0.7587 0.6192 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013499879 -1010.513707542207 -3.67447 3.33993 -0.33454 23.01058 -19.71838 3.29221 9.95755 -9.92581 0.03174 3.30931 8.41161 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2465,-2.0008,-.799;1.5611,-1.8865,-.3598;-.0148,-1.0388,-1.7846;.0197,-3.2666,-1.3281;-.6546,-1.8006,.3742;-1.6295,-1.5339,.1474;-.3099,-1.177,1.1616;-2.3974,1.739,.5589;.4069,2.2315,-2.4963;2.2192,1.234,-1.238;.0699,-.3743,2.2552;-.5496,.3889,2.2749;-3.018,-1.0941,-.1366;-3.2727,-1.4368,-1.001;.9465,.0351,2.07;-2.9705,-.108,-.249;.4963,1.88,-1.6044;.0999,1.0005,-1.6406;-2.7935,1.5586,-.3211;-2.0668,1.7102,-.935;3.0233,.7939,-.9045;2.8546,-.1406,-1.0666;2.3409,1.0045,1.695;3.1123,.9704,2.2693;2.6748,.8841,.7733;.6582,3.1644,1.0483;1.3317,2.5396,1.3766;.5406,2.8975,.124;-1.4682,1.8869,2.0393;-1.8418,2.3401,2.8022;-.711,2.447,1.7294; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.5989642204 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.912e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2465,-2.0008,-.799;1.5611,-1.8865,-.3598;-.0148,-1.0388,-1.7846;.0197,-3.2666,-1.3281;-.6546,-1.8006,.3742;-1.6295,-1.5339,.1474;-.3099,-1.177,1.1616;-2.3974,1.739,.5589;.4069,2.2315,-2.4963;2.2192,1.234,-1.238;.0699,-.3743,2.2552;-.5496,.3889,2.2749;-3.018,-1.0941,-.1366;-3.2727,-1.4368,-1.001;.9465,.0351,2.07;-2.9705,-.108,-.249;.4963,1.88,-1.6044;.0999,1.0005,-1.6406;-2.7935,1.5586,-.3211;-2.0668,1.7102,-.935;3.0233,.7939,-.9045;2.8546,-.1406,-1.0666;2.3409,1.0045,1.695;3.1123,.9704,2.2693;2.6748,.8841,.7733;.6582,3.1644,1.0483;1.3317,2.5396,1.3766;.5406,2.8975,.124;-1.4682,1.8869,2.0393;-1.8418,2.3401,2.8022;-.711,2.447,1.7294; 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 2179 GEPOL Volume 1378.3040 GEPOL Surface-area 1012.8346 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60882380 1089.59896422 -2100.20778802 -3571.06783833 1470.86005031 -0.08533385 -2014.91067141 1004.30184760 2.00627996 60.999942595770 60.999942595770 121.999885191539 -64.259381191731 -5.531557237440 -69.790938429171 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.7554 -681.7168 -681.5155 -530.9814 -530.7184 -530.5043 -530.4480 -530.3968 -530.3743 -530.2870 -530.2219 -530.1462 -192.2446 -35.7057 -34.4424 -34.3055 -31.3203 -30.7424 -30.5867 -30.5502 -30.3876 -30.1183 -30.0602 -29.9050 -29.7448 -17.6912 -17.2390 -16.4716 -16.3547 -16.2595 -16.2319 -16.1409 -15.9923 -15.9169 -15.8573 -15.8290 -15.3067 -15.0378 -13.7421 -13.4031 -13.0546 -12.9999 -12.9252 -12.8055 -12.5634 -12.4272 -12.2210 -12.1103 -12.0341 -11.9426 -11.5459 -11.5335 -11.2648 -10.4809 -10.4119 -10.3084 -10.2816 -10.2191 -10.1541 -10.0875 -10.0385 2.4323 3.8105 3.9778 4.3570 4.9447 5.5877 5.9221 6.2188 6.4908 6.8558 7.5218 7.7326 7.9377 8.3436 8.4389 8.7761 8.9688 9.2895 9.5598 9.6723 10.2928 10.7833 11.7164 13.1235 13.9074 14.9421 21.3707 22.2581 22.6569 23.0305 23.4217 23.5472 23.7302 24.0088 24.3194 24.8252 25.0038 25.1110 25.3887 25.7693 25.8592 26.3485 26.9744 27.0015 27.1507 27.6930 28.0726 28.3391 28.6231 29.1777 29.3832 29.6580 29.9581 29.9771 30.4664 30.9450 31.0449 31.2041 31.5307 31.5939 31.9154 32.3030 32.4601 32.5973 32.7851 32.9624 33.1138 33.4753 33.6635 33.9566 34.1835 34.4138 34.8902 35.1777 35.3633 35.4472 36.0233 36.4798 37.1586 37.2879 37.4141 37.5856 38.9288 39.1576 40.0766 41.0634 41.2864 42.4649 44.9582 45.7582 45.9652 47.1576 47.5699 47.7145 47.8670 47.9062 48.0567 48.1087 48.2493 48.2836 48.3288 48.3988 48.4478 48.5174 48.5755 48.5857 48.6861 48.7385 48.7872 48.9130 49.0607 49.1079 49.3061 49.4040 49.5274 50.1521 50.7161 51.1127 51.7238 51.8696 52.1840 52.6563 53.1252 53.6857 53.9912 54.0663 54.4826 54.7743 55.4617 56.4001 60.7663 66.0803 66.2297 67.1023 67.4195 67.8768 68.0961 69.2040 69.5674 69.7679 69.9327 70.2400 70.8367 72.8274 73.3815 73.8376 74.1968 74.6528 74.8181 75.2013 75.7234 77.3065 80.9640 82.6716 88.0220 88.8726 88.9536 270.3266 686.7108 689.2224 691.0347 692.1829 694.1454 694.9258 695.6826 696.8532 699.0267 890.2180 891.0252 899.0694 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.712019 -0.399564 -0.406533 -0.392160 -0.822550 0.525217 0.531089 0.468101 0.477875 0.459814 -0.938689 0.470908 -0.907654 0.474082 0.474851 0.474291 -0.871689 0.478638 -0.910266 0.453668 -0.905049 0.462610 -0.897864 0.472776 0.471159 -0.921049 0.458605 0.456531 -0.896364 0.473822 0.473374 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 B F F F O H 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 4.2880 9.3996 9.4065 9.3922 8.8226 0.4748 0.4689 0.5319 0.5221 0.5402 8.9387 0.5291 8.9077 0.5259 0.5251 0.5257 8.8717 0.5214 8.9103 0.5463 8.9050 0.5374 8.8979 0.5272 0.5288 8.9210 0.5414 0.5435 8.8964 0.5262 0.5266 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7120 -0.3996 -0.4065 -0.3922 -0.8226 0.5252 0.5311 0.4681 0.4779 0.4598 -0.9387 0.4709 -0.9077 0.4741 0.4749 0.4743 -0.8717 0.4786 -0.9103 0.4537 -0.9050 0.4626 -0.8979 0.4728 0.4712 -0.9210 0.4586 0.4565 -0.8964 0.4738 0.4734 3.6513 1.0026 1.0021 1.0070 1.8066 0.7453 0.7347 0.8036 0.7572 0.8085 1.6332 0.8031 1.6607 0.7607 0.8003 0.8022 1.7154 0.7775 1.6404 0.7898 1.6471 0.7846 1.6921 0.7621 0.8029 1.6301 0.8105 0.8045 1.7004 0.7612 0.7998 3.6513 1.0026 1.0021 1.0070 1.8066 0.7453 0.7347 0.8036 0.7572 0.8085 1.6332 0.8031 1.6607 0.7607 0.8003 0.8022 1.7154 0.7775 1.6404 0.7898 1.6471 0.7846 1.6921 0.7621 0.8029 1.6301 0.8105 0.8045 1.7004 0.7612 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9291 0.8981 0.9794 0.7802 0.5050 0.4642 0.2327 0.2648 0.6645 0.1396 0.7569 0.1174 0.6910 0.6584 0.6513 0.1421 0.7596 0.6224 0.1447 0.1779 0.7039 0.7617 0.7494 0.1677 0.7595 0.6314 0.1180 0.6922 0.7209 0.1761 0.7587 0.6193 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013497595 -1010.513753330255 -3.66915 3.33517 -0.33399 23.01855 -19.72801 3.29054 9.94716 -9.91521 0.03195 3.30760 8.40726 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2496,-2.0048,-.7899;1.5618,-1.8937,-.3391;-.0004,-1.0389,-1.7761;.0259,-3.2688,-1.3175;-.6576,-1.8013,.3779;-1.6289,-1.5338,.1466;-.3141,-1.1779,1.1656;-2.4028,1.7338,.5659;.4164,2.2483,-2.4978;2.2157,1.2309,-1.2456;.0689,-.3752,2.2572;-.5503,.3887,2.2766;-3.0161,-1.0961,-.1482;-3.2608,-1.4333,-1.0164;.9466,.0308,2.0693;-2.9709,-.1098,-.2503;.5058,1.8953,-1.6061;.0928,1.0223,-1.6399;-2.8053,1.5569,-.3111;-2.0876,1.7152,-.9328;3.0185,.7882,-.9117;2.8497,-.1469,-1.0677;2.3409,1.0022,1.6917;3.1142,.9655,2.263;2.6694,.881,.7681;.659,3.1633,1.0438;1.3322,2.5395,1.3738;.5425,2.8973,.1181;-1.4662,1.8856,2.0393;-1.8357,2.3404,2.8033;-.709,2.4435,1.7249; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.4625603283 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.916e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2496,-2.0048,-.7899;1.5618,-1.8937,-.3391;-.0004,-1.0389,-1.7761;.0259,-3.2688,-1.3175;-.6576,-1.8013,.3779;-1.6289,-1.5338,.1466;-.3141,-1.1779,1.1656;-2.4028,1.7338,.5659;.4164,2.2483,-2.4978;2.2157,1.2309,-1.2456;.0689,-.3752,2.2572;-.5503,.3887,2.2766;-3.0161,-1.0961,-.1482;-3.2608,-1.4333,-1.0164;.9466,.0308,2.0693;-2.9709,-.1098,-.2503;.5058,1.8953,-1.6061;.0928,1.0223,-1.6399;-2.8053,1.5569,-.3111;-2.0876,1.7152,-.9328;3.0185,.7882,-.9117;2.8497,-.1469,-1.0677;2.3409,1.0022,1.6917;3.1142,.9655,2.263;2.6694,.881,.7681;.659,3.1633,1.0438;1.3322,2.5395,1.3738;.5425,2.8973,.1181;-1.4662,1.8856,2.0393;-1.8357,2.3404,2.8033;-.709,2.4435,1.7249; 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 2180 GEPOL Volume 1378.8315 GEPOL Surface-area 1013.9638 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60877018 1089.46256033 -2100.07133051 -3570.80624617 1470.73491566 -0.08576568 -2014.91769598 1004.30892580 2.00627282 60.999935791378 60.999935791378 121.999871582755 -64.260740203789 -5.531693945453 -69.792434149242 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.7494 -681.7015 -681.5239 -530.9648 -530.7425 -530.4785 -530.4504 -530.3959 -530.3754 -530.2758 -530.2118 -530.1429 -192.2350 -35.6989 -34.4209 -34.3211 -31.3238 -30.7450 -30.5895 -30.5521 -30.3848 -30.1132 -30.0546 -29.9048 -29.7409 -17.6874 -17.2468 -16.4679 -16.3587 -16.2687 -16.2370 -16.1443 -16.0003 -15.9233 -15.8714 -15.8309 -15.3091 -15.0304 -13.7346 -13.3927 -13.0540 -13.0028 -12.9158 -12.7993 -12.5571 -12.4191 -12.2208 -12.1104 -12.0248 -11.9331 -11.5457 -11.5277 -11.2597 -10.4903 -10.4074 -10.3066 -10.2802 -10.2169 -10.1480 -10.0838 -10.0352 2.4293 3.8099 3.9753 4.3626 4.9465 5.5683 5.9297 6.2277 6.4791 6.8588 7.5328 7.7389 7.9419 8.3600 8.4517 8.7779 8.9839 9.2910 9.5747 9.6777 10.3161 10.7742 11.7283 13.1315 13.9181 14.9438 21.3753 22.2612 22.6652 23.0323 23.4267 23.5508 23.7340 24.0110 24.3211 24.8239 25.0049 25.1064 25.3895 25.7658 25.8650 26.3416 26.9650 26.9942 27.1389 27.6822 28.0577 28.3315 28.6196 29.1709 29.3720 29.6716 29.9442 29.9804 30.4625 30.9367 31.0570 31.2023 31.5550 31.5908 31.9248 32.3143 32.4811 32.5992 32.7930 32.9806 33.1172 33.4695 33.6680 33.9567 34.1784 34.4307 34.8730 35.1781 35.3251 35.4489 36.0037 36.4768 37.1275 37.2930 37.4079 37.5924 38.9309 39.1563 40.0339 41.0482 41.3046 42.4297 44.9830 45.7560 45.9701 47.1537 47.5739 47.7210 47.8779 47.9124 48.0595 48.1115 48.2506 48.2873 48.3326 48.3870 48.4401 48.5192 48.5674 48.5857 48.6780 48.7360 48.7872 48.9075 49.0530 49.1161 49.2977 49.3728 49.5557 50.1495 50.7183 51.1005 51.7347 51.8748 52.2179 52.6716 53.1359 53.6924 53.9706 54.0697 54.4887 54.7862 55.4431 56.4141 60.7727 66.0019 66.1217 67.1728 67.4906 67.8984 68.1119 69.2372 69.5628 69.7625 69.9439 70.2553 70.8233 72.7763 73.3809 73.8449 74.2799 74.6657 74.8301 75.3033 75.7113 77.3868 81.0262 82.6809 88.0407 88.8501 88.9720 270.3379 686.6712 689.2133 691.0340 692.1908 694.1766 694.9476 695.7140 696.8699 699.0499 890.1951 891.0587 899.0842 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.710772 -0.401175 -0.407762 -0.389334 -0.822379 0.525354 0.531169 0.468448 0.478430 0.460120 -0.938873 0.471055 -0.908123 0.473880 0.474856 0.474371 -0.870533 0.478464 -0.910388 0.454523 -0.905736 0.462600 -0.897861 0.472765 0.470856 -0.921698 0.458469 0.456826 -0.896372 0.473928 0.473348 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 B F F F O H 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 4.2892 9.4012 9.4078 9.3893 8.8224 0.4746 0.4688 0.5316 0.5216 0.5399 8.9389 0.5289 8.9081 0.5261 0.5251 0.5256 8.8705 0.5215 8.9104 0.5455 8.9057 0.5374 8.8979 0.5272 0.5291 8.9217 0.5415 0.5432 8.8964 0.5261 0.5267 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7108 -0.4012 -0.4078 -0.3893 -0.8224 0.5254 0.5312 0.4684 0.4784 0.4601 -0.9389 0.4711 -0.9081 0.4739 0.4749 0.4744 -0.8705 0.4785 -0.9104 0.4545 -0.9057 0.4626 -0.8979 0.4728 0.4709 -0.9217 0.4585 0.4568 -0.8964 0.4739 0.4733 3.6531 0.9999 1.0000 1.0110 1.8065 0.7453 0.7346 0.8034 0.7566 0.8085 1.6329 0.8030 1.6597 0.7609 0.8004 0.8023 1.7173 0.7769 1.6403 0.7882 1.6462 0.7846 1.6919 0.7621 0.8033 1.6295 0.8106 0.8047 1.7006 0.7611 0.8000 3.6531 0.9999 1.0000 1.0110 1.8065 0.7453 0.7346 0.8034 0.7566 0.8085 1.6329 0.8030 1.6597 0.7609 0.8004 0.8023 1.7173 0.7769 1.6403 0.7882 1.6462 0.7846 1.6919 0.7621 0.8033 1.6295 0.8106 0.8047 1.7006 0.7611 0.8000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9268 0.8987 0.9833 0.7800 0.5057 0.4641 0.2321 0.2649 0.6641 0.1398 0.7562 0.1182 0.6899 0.6578 0.6514 0.1425 0.7597 0.6223 0.1445 0.1781 0.7063 0.7623 0.7494 0.1676 0.7595 0.6318 0.1177 0.6925 0.7192 0.1766 0.7586 0.6189 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013487975 -1010.513775534707 -3.72690 3.36931 -0.35760 23.05614 -19.74761 3.30853 9.83333 -9.83457 -0.00124 3.32780 8.45859 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2563,-2.0088,-.7779;1.565,-1.9022,-.3133;.0193,-1.0394,-1.7646;.034,-3.2703,-1.3078;-.6597,-1.8025,.3827;-1.628,-1.534,.1447;-.3181,-1.1798,1.1717;-2.4087,1.7341,.5725;.4263,2.2695,-2.4984;2.2125,1.2271,-1.2532;.0668,-.3753,2.261;-.5511,.39,2.2777;-3.0163,-1.1008,-.1624;-3.2464,-1.4283,-1.0385;.9455,.0274,2.0711;-2.9792,-.1125,-.2484;.5184,1.9122,-1.6085;.0836,1.0492,-1.6397;-2.8205,1.555,-.2997;-2.1129,1.7185,-.9312;3.0127,.7797,-.9185;2.8404,-.1552,-1.0714;2.3412,.9979,1.6863;3.1166,.9609,2.2546;2.6656,.8761,.7615;.6586,3.1603,1.0386;1.3344,2.5388,1.3672;.5444,2.8978,.1112;-1.4643,1.885,2.0386;-1.8279,2.339,2.8058;-.7044,2.4392,1.7236; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.1867853817 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.923e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2563,-2.0088,-.7779;1.565,-1.9022,-.3133;.0193,-1.0394,-1.7646;.034,-3.2703,-1.3078;-.6597,-1.8025,.3827;-1.628,-1.534,.1447;-.3181,-1.1798,1.1717;-2.4087,1.7341,.5725;.4263,2.2695,-2.4984;2.2125,1.2271,-1.2532;.0668,-.3753,2.261;-.5511,.39,2.2777;-3.0163,-1.1008,-.1624;-3.2464,-1.4283,-1.0385;.9455,.0274,2.0711;-2.9792,-.1125,-.2484;.5184,1.9122,-1.6085;.0836,1.0492,-1.6397;-2.8205,1.555,-.2997;-2.1129,1.7185,-.9312;3.0127,.7797,-.9185;2.8404,-.1552,-1.0714;2.3412,.9979,1.6863;3.1166,.9609,2.2546;2.6656,.8761,.7615;.6586,3.1603,1.0386;1.3344,2.5388,1.3672;.5444,2.8978,.1112;-1.4643,1.885,2.0386;-1.8279,2.339,2.8058;-.7044,2.4392,1.7236; 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 2186 GEPOL Volume 1379.5712 GEPOL Surface-area 1014.8192 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60869396 1089.18678538 -2099.79547934 -3570.28351607 1470.48803673 -0.08627850 -2014.91884055 1004.31014659 2.00627152 60.999934213150 60.999934213150 121.999868426300 -64.261066909364 -5.531740652659 -69.792807562023 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 0.0000 0.0000 0.0000 -681.7335 -681.6896 -681.5330 -530.9646 -530.7585 -530.4756 -530.4515 -530.3913 -530.3748 -530.2670 -530.2119 -530.1365 -192.2290 -35.6910 -34.4032 -34.3271 -31.3241 -30.7496 -30.5924 -30.5491 -30.3814 -30.1095 -30.0483 -29.9020 -29.7372 -17.6806 -17.2536 -16.4626 -16.3600 -16.2646 -16.2370 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0.472617 0.470686 -0.922252 0.458299 0.457115 -0.896479 0.473972 0.473569 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 B F F F O H 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 4.2900 9.4024 9.4084 9.3880 8.8224 0.4747 0.4687 0.5313 0.5211 0.5395 8.9390 0.5288 8.9085 0.5262 0.5253 0.5256 8.8692 0.5217 8.9105 0.5445 8.9065 0.5373 8.8981 0.5274 0.5293 8.9223 0.5417 0.5429 8.8965 0.5260 0.5264 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7100 -0.4024 -0.4084 -0.3880 -0.8224 0.5253 0.5313 0.4687 0.4789 0.4605 -0.9390 0.4712 -0.9085 0.4738 0.4747 0.4744 -0.8692 0.4783 -0.9105 0.4555 -0.9065 0.4627 -0.8981 0.4726 0.4707 -0.9223 0.4583 0.4571 -0.8965 0.4740 0.4736 3.6545 0.9980 0.9985 1.0130 1.8065 0.7456 0.7345 0.8033 0.7561 0.8083 1.6329 0.8030 1.6591 0.7610 0.8005 0.8023 1.7196 0.7761 1.6404 0.7864 1.6454 0.7846 1.6914 0.7622 0.8036 1.6290 0.8106 0.8049 1.7007 0.7611 0.7998 3.6545 0.9980 0.9985 1.0130 1.8065 0.7456 0.7345 0.8033 0.7561 0.8083 1.6329 0.8030 1.6591 0.7610 0.8005 0.8023 1.7196 0.7761 1.6404 0.7864 1.6454 0.7846 1.6914 0.7622 0.8036 1.6290 0.8106 0.8049 1.7007 0.7611 0.7998 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9250 0.9005 0.9852 0.7796 0.5064 0.4639 0.2315 0.2651 0.6636 0.1400 0.7557 0.1190 0.6888 0.6571 0.6518 0.1432 0.7597 0.6224 0.1442 0.1780 0.7091 0.7629 0.7492 0.1678 0.7597 0.6318 0.1174 0.6929 0.7176 0.1771 0.7586 0.6182 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013472539 -1010.513787706047 -3.81326 3.43073 -0.38253 23.10950 -19.75897 3.35053 9.69507 -9.73518 -0.04011 3.37254 8.57230 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2576,-2.0102,-.7736;1.5657,-1.9042,-.3068;.0226,-1.0404,-1.76;.0351,-3.2708,-1.3058;-.6606,-1.8038,.3852;-1.6292,-1.5355,.1451;-.3195,-1.1803,1.1741;-2.4108,1.7334,.574;.4282,2.2778,-2.4969;2.2132,1.2269,-1.2543;.0665,-.3757,2.2628;-.5506,.39,2.2783;-3.0174,-1.1024,-.166;-3.2427,-1.4279,-1.0444;.945,.0267,2.0722;-2.981,-.1137,-.2505;.5195,1.9182,-1.608;.0834,1.0576,-1.6407;-2.8251,1.5531,-.2971;-2.1193,1.7166,-.9309;3.0128,.7776,-.9209;2.8384,-.1566,-1.0758;2.3415,.9951,1.6845;3.1168,.96,2.2529;2.6667,.8731,.7604;.6599,3.1604,1.0382;1.3355,2.5382,1.3656;.5461,2.8995,.1105;-1.4629,1.8852,2.0375;-1.8245,2.3383,2.8063;-.7066,2.4421,1.7189; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.0005415208 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.925e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2576,-2.0102,-.7736;1.5657,-1.9042,-.3068;.0226,-1.0404,-1.76;.0351,-3.2708,-1.3058;-.6606,-1.8038,.3852;-1.6292,-1.5355,.1451;-.3195,-1.1803,1.1741;-2.4108,1.7334,.574;.4282,2.2778,-2.4969;2.2132,1.2269,-1.2543;.0665,-.3757,2.2628;-.5506,.39,2.2783;-3.0174,-1.1024,-.166;-3.2427,-1.4279,-1.0444;.945,.0267,2.0722;-2.981,-.1137,-.2505;.5195,1.9182,-1.608;.0834,1.0576,-1.6407;-2.8251,1.5531,-.2971;-2.1193,1.7166,-.9309;3.0128,.7776,-.9209;2.8384,-.1566,-1.0758;2.3415,.9951,1.6845;3.1168,.96,2.2529;2.6667,.8731,.7604;.6599,3.1604,1.0382;1.3355,2.5382,1.3656;.5461,2.8995,.1105;-1.4629,1.8852,2.0375;-1.8245,2.3383,2.8063;-.7066,2.4421,1.7189; 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 2185 GEPOL Volume 1379.9174 GEPOL Surface-area 1015.2285 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60860738 1089.00054152 -2099.60914890 -3569.92039850 1470.31124960 -0.08643060 -2014.91924264 1004.31063526 2.00627094 60.999934373197 60.999934373197 121.999868746394 -64.261224574347 -5.531706320296 -69.792930894643 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 0.0000 0.0000 0.0000 -681.7026 -681.6869 -681.5391 -530.9669 -530.7623 -530.4722 -530.4544 -530.3946 -530.3777 -530.2688 -530.2090 -530.1390 -192.2281 -35.6861 -34.3966 -34.3231 -31.3206 -30.7570 -30.5981 -30.5477 -30.3841 -30.1116 -30.0500 -29.8995 -29.7402 -17.6753 -17.2507 -16.4685 -16.3589 -16.2584 -16.2365 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47.7271 47.8858 47.9190 48.0630 48.1040 48.2483 48.2847 48.3330 48.3539 48.4346 48.5083 48.5499 48.5866 48.6736 48.7285 48.7832 48.8882 49.0507 49.1138 49.2620 49.3512 49.5597 50.1298 50.7205 51.0768 51.7308 51.8724 52.2513 52.6764 53.1408 53.6831 53.9416 54.0837 54.5007 54.7921 55.4420 56.4292 60.7755 65.8326 66.0924 67.2157 67.5679 67.9034 68.1110 69.2188 69.5708 69.7625 69.9407 70.2628 70.8332 72.7411 73.3991 73.8564 74.2946 74.7018 74.8660 75.3513 75.7221 77.3699 81.0008 82.6712 88.0321 88.8580 88.9607 270.3322 686.6213 689.1843 691.0229 692.1889 694.2116 694.9703 695.7205 696.8728 699.0371 890.2133 891.0688 899.1033 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.709691 -0.402479 -0.408235 -0.388182 -0.822455 0.525283 0.531290 0.468737 0.479004 0.460486 -0.938924 0.471194 -0.908531 0.473742 0.474755 0.474360 -0.868966 0.478245 -0.910414 0.455620 -0.906421 0.462738 -0.898032 0.472619 0.470683 -0.922338 0.458251 0.457159 -0.896464 0.473984 0.473600 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 B F F F O H 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 4.2903 9.4025 9.4082 9.3882 8.8225 0.4747 0.4687 0.5313 0.5210 0.5395 8.9389 0.5288 8.9085 0.5263 0.5252 0.5256 8.8690 0.5218 8.9104 0.5444 8.9064 0.5373 8.8980 0.5274 0.5293 8.9223 0.5417 0.5428 8.8965 0.5260 0.5264 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7097 -0.4025 -0.4082 -0.3882 -0.8225 0.5253 0.5313 0.4687 0.4790 0.4605 -0.9389 0.4712 -0.9085 0.4737 0.4748 0.4744 -0.8690 0.4782 -0.9104 0.4556 -0.9064 0.4627 -0.8980 0.4726 0.4707 -0.9223 0.4583 0.4572 -0.8965 0.4740 0.4736 3.6550 0.9979 0.9984 1.0128 1.8065 0.7456 0.7344 0.8032 0.7561 0.8082 1.6330 0.8030 1.6591 0.7610 0.8005 0.8023 1.7197 0.7760 1.6406 0.7862 1.6454 0.7845 1.6913 0.7622 0.8036 1.6289 0.8107 0.8049 1.7008 0.7611 0.7998 3.6550 0.9979 0.9984 1.0128 1.8065 0.7456 0.7344 0.8032 0.7561 0.8082 1.6330 0.8030 1.6591 0.7610 0.8005 0.8023 1.7197 0.7760 1.6406 0.7862 1.6454 0.7845 1.6913 0.7622 0.8036 1.6289 0.8107 0.8049 1.7008 0.7611 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9250 0.9013 0.9849 0.7796 0.5064 0.4639 0.2316 0.2651 0.6636 0.1400 0.7556 0.1188 0.6890 0.6571 0.6519 0.1432 0.7598 0.6222 0.1441 0.1782 0.7098 0.7630 0.7493 0.1676 0.7597 0.6320 0.1173 0.6931 0.7173 0.1771 0.7585 0.6182 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013464197 -1010.513785754608 -3.82577 3.44274 -0.38303 23.12949 -19.76172 3.36777 9.65047 -9.70333 -0.05287 3.38990 8.61644 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2556,-2.0084,-.7757;1.5648,-1.9001,-.3147;.014,-1.0407,-1.7614;.032,-3.2699,-1.3092;-.66,-1.8048,.3857;-1.6308,-1.5379,.147;-.3187,-1.1798,1.1737;-2.411,1.731,.5716;.4238,2.2749,-2.4963;2.2174,1.2275,-1.2534;.067,-.3758,2.2629;-.5501,.3894,2.2793;-3.0183,-1.1023,-.162;-3.2483,-1.4314,-1.0379;.9445,.0288,2.0727;-2.979,-.114,-.2543;.5174,1.9161,-1.6078;.0836,1.0552,-1.6385;-2.8217,1.5515,-.3019;-2.1112,1.7139,-.9311;3.0173,.7799,-.9197;2.8427,-.1541,-1.077;2.3416,.9953,1.6856;3.1163,.9581,2.2552;2.6691,.8734,.7625;.6611,3.1628,1.0397;1.336,2.54,1.3678;.5467,2.8992,.1136;-1.4628,1.8862,2.0361;-1.8277,2.3396,2.8029;-.7071,2.4446,1.7193; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.9027243330 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.925e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2556,-2.0084,-.7757;1.5648,-1.9001,-.3147;.014,-1.0407,-1.7614;.032,-3.2699,-1.3092;-.66,-1.8048,.3857;-1.6308,-1.5379,.147;-.3187,-1.1798,1.1737;-2.411,1.731,.5716;.4238,2.2749,-2.4963;2.2174,1.2275,-1.2534;.067,-.3758,2.2629;-.5501,.3894,2.2793;-3.0183,-1.1023,-.162;-3.2483,-1.4314,-1.0379;.9445,.0288,2.0727;-2.979,-.114,-.2543;.5174,1.9161,-1.6078;.0836,1.0552,-1.6385;-2.8217,1.5515,-.3019;-2.1112,1.7139,-.9311;3.0173,.7799,-.9197;2.8427,-.1541,-1.077;2.3416,.9953,1.6856;3.1163,.9581,2.2552;2.6691,.8734,.7625;.6611,3.1628,1.0397;1.336,2.54,1.3678;.5467,2.8992,.1136;-1.4628,1.8862,2.0361;-1.8277,2.3396,2.8029;-.7071,2.4446,1.7193; 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 2185 GEPOL Volume 1379.9720 GEPOL Surface-area 1015.3654 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60856343 1088.90272433 -2099.51128776 -3569.71857577 1470.20728801 -0.08646517 -2014.91808774 1004.30952431 2.00627201 60.999931803076 60.999931803076 121.999863606151 -64.260963123089 -5.531612542079 -69.792575665168 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.7371 -681.7033 -681.5068 -530.9557 -530.7500 -530.4789 -530.4513 -530.3926 -530.3786 -530.2722 -530.2173 -530.1371 -192.2231 -35.6886 -34.4113 -34.3093 -31.3114 -30.7563 -30.5985 -30.5491 -30.3859 -30.1146 -30.0534 -29.9002 -29.7434 -17.6703 -17.2405 -16.4709 -16.3550 -16.2535 -16.2316 -16.1425 -15.9965 -15.9216 -15.8777 -15.8306 -15.2970 -15.0243 -13.7355 -13.3907 -13.0549 -13.0064 -12.9052 -12.7980 -12.5538 -12.4183 -12.2238 -12.1023 -12.0189 -11.9291 -11.5384 -11.5276 -11.2508 -10.5024 -10.4051 -10.3056 -10.2792 -10.2158 -10.1454 -10.0827 -10.0334 2.4241 3.8010 3.9729 4.3573 4.9431 5.5394 5.9329 6.2404 6.4832 6.8594 7.5329 7.7464 7.9277 8.3676 8.4599 8.7810 8.9889 9.2930 9.5762 9.6784 10.3103 10.7637 11.7348 13.1239 13.9109 14.9568 21.3652 22.2662 22.6773 23.0282 23.4242 23.5431 23.7159 24.0172 24.3159 24.8067 24.9987 25.1143 25.3860 25.7644 25.8688 26.3508 26.9627 26.9976 27.1342 27.6855 28.0542 28.3263 28.6286 29.1641 29.3518 29.6868 29.9168 29.9794 30.4607 30.9127 31.0653 31.2031 31.5768 31.5884 31.9287 32.3150 32.4814 32.5935 32.8034 32.9854 33.1071 33.4586 33.6660 33.9551 34.1682 34.4477 34.8688 35.1743 35.2730 35.4475 35.9843 36.4668 37.0773 37.2797 37.4098 37.6167 38.9099 39.1385 39.9646 41.0197 41.3007 42.3652 45.0002 45.7802 45.9777 47.1450 47.5676 47.7220 47.8792 47.9125 48.0596 48.1012 48.2478 48.2819 48.3299 48.3567 48.4361 48.5093 48.5527 48.5855 48.6757 48.7303 48.7851 48.8915 49.0582 49.1144 49.2661 49.3553 49.5505 50.1301 50.7121 51.0820 51.7289 51.8591 52.2388 52.6810 53.1415 53.6862 53.9468 54.0791 54.5053 54.7932 55.4565 56.4288 60.7849 65.8672 66.1232 67.1879 67.5391 67.8893 68.1013 69.2194 69.5652 69.7573 69.9422 70.2607 70.8353 72.7620 73.3819 73.8496 74.2568 74.6805 74.8475 75.3258 75.7203 77.3350 80.9699 82.6768 88.0260 88.8820 88.9478 270.3381 686.6327 689.1804 691.0220 692.1704 694.2049 694.9478 695.7145 696.8622 699.0381 890.2151 891.0646 899.0926 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 0.709678 -0.401970 -0.407825 -0.389292 -0.822474 0.525270 0.531243 0.468657 0.478956 0.460391 -0.938797 0.471169 -0.908431 0.473660 0.474765 0.474451 -0.869008 0.478041 -0.910299 0.455590 -0.906145 0.462727 -0.897865 0.472628 0.470688 -0.922223 0.458186 0.457158 -0.896420 0.473938 0.473553 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 B F F F O H 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 4.2903 9.4020 9.4078 9.3893 8.8225 0.4747 0.4688 0.5313 0.5210 0.5396 8.9388 0.5288 8.9084 0.5263 0.5252 0.5255 8.8690 0.5220 8.9103 0.5444 8.9061 0.5373 8.8979 0.5274 0.5293 8.9222 0.5418 0.5428 8.8964 0.5261 0.5264 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7097 -0.4020 -0.4078 -0.3893 -0.8225 0.5253 0.5312 0.4687 0.4790 0.4604 -0.9388 0.4712 -0.9084 0.4737 0.4748 0.4745 -0.8690 0.4780 -0.9103 0.4556 -0.9061 0.4627 -0.8979 0.4726 0.4707 -0.9222 0.4582 0.4572 -0.8964 0.4739 0.4736 3.6551 0.9988 0.9989 1.0112 1.8067 0.7455 0.7344 0.8032 0.7561 0.8082 1.6331 0.8030 1.6594 0.7611 0.8005 0.8022 1.7193 0.7762 1.6408 0.7863 1.6458 0.7844 1.6916 0.7622 0.8036 1.6290 0.8107 0.8048 1.7007 0.7611 0.7999 3.6551 0.9988 0.9989 1.0112 1.8067 0.7455 0.7344 0.8032 0.7561 0.8082 1.6331 0.8030 1.6594 0.7611 0.8005 0.8022 1.7193 0.7762 1.6408 0.7863 1.6458 0.7844 1.6916 0.7622 0.8036 1.6290 0.8107 0.8048 1.7007 0.7611 0.7999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.9018 0.9834 0.7798 0.5061 0.4639 0.2317 0.2650 0.6637 0.1399 0.7557 0.1181 0.6897 0.6574 0.6518 0.1430 0.7599 0.6219 0.1442 0.1784 0.7098 0.7628 0.7494 0.1673 0.7597 0.6323 0.1171 0.6934 0.7175 0.1769 0.7586 0.6185 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 18 19 20 21 20 24 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013462659 -1010.513798933233 -3.79776 3.41703 -0.38073 23.10956 -19.74988 3.35968 9.68760 -9.72336 -0.03576 3.38138 8.59477 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2556,-2.0084,-.7757;1.5648,-1.9001,-.3147;.014,-1.0407,-1.7614;.032,-3.2699,-1.3092;-.66,-1.8048,.3857;-1.6308,-1.5379,.147;-.3187,-1.1798,1.1737;-2.411,1.731,.5716;.4238,2.2749,-2.4963;2.2174,1.2275,-1.2534;.067,-.3758,2.2629;-.5501,.3894,2.2793;-3.0183,-1.1023,-.162;-3.2483,-1.4314,-1.0379;.9445,.0288,2.0727;-2.979,-.114,-.2543;.5174,1.9161,-1.6078;.0836,1.0552,-1.6385;-2.8217,1.5515,-.3019;-2.1112,1.7139,-.9311;3.0173,.7799,-.9197;2.8427,-.1541,-1.077;2.3416,.9953,1.6856;3.1163,.9581,2.2552;2.6691,.8734,.7625;.6611,3.1628,1.0397;1.336,2.54,1.3678;.5467,2.8992,.1136;-1.4628,1.8862,2.0361;-1.8277,2.3396,2.8029;-.7071,2.4446,1.7193; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.9027243330 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.925e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2556,-2.0084,-.7757;1.5648,-1.9001,-.3147;.014,-1.0407,-1.7614;.032,-3.2699,-1.3092;-.66,-1.8048,.3857;-1.6308,-1.5379,.147;-.3187,-1.1798,1.1737;-2.411,1.731,.5716;.4238,2.2749,-2.4963;2.2174,1.2275,-1.2534;.067,-.3758,2.2629;-.5501,.3894,2.2793;-3.0183,-1.1023,-.162;-3.2483,-1.4314,-1.0379;.9445,.0288,2.0727;-2.979,-.114,-.2543;.5174,1.9161,-1.6078;.0836,1.0552,-1.6385;-2.8217,1.5515,-.3019;-2.1112,1.7139,-.9311;3.0173,.7799,-.9197;2.8427,-.1541,-1.077;2.3416,.9953,1.6856;3.1163,.9581,2.2552;2.6691,.8734,.7625;.6611,3.1628,1.0397;1.336,2.54,1.3678;.5467,2.8992,.1136;-1.4628,1.8862,2.0361;-1.8277,2.3396,2.8029;-.7071,2.4446,1.7193; 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 2185 GEPOL Volume 1379.9720 GEPOL Surface-area 1015.3654 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60857795 1088.90272433 -2099.51130228 -3569.71826827 1470.20696598 -0.08644930 -2014.91844389 1004.30986594 2.00627168 60.999931803043 60.999931803043 121.999863606086 -64.260976070828 -5.531609613511 -69.792585684339 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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