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:-.2664,-1.6097,.9608;-1.3164,-2.2408,1.6168;.9587,-2.0319,1.4619;-.3338,-1.8806,-.4105;-.3865,-.1378,1.2163;-1.3031,.3095,.9309;.3646,.4441,.8045;-2.0791,3.0265,-2.0388;-.2328,3.6024,-.4025;3.0135,-2.5206,-.5952;1.3645,1.2842,.1215;1.2088,2.2496,.2373;-2.5008,.9444,.5017;-3.0012,.2277,.0497;2.2963,1.0515,.3622;-2.2287,1.5749,-.2047;.5143,3.8611,.1692;.1153,3.9927,1.0363;-1.5021,2.6351,-1.375;-.9154,2.0071,-1.8578;3.03,-1.7175,-1.131;2.099,-1.5041,-1.2638;-3.7088,-1.2149,-.6603;-3.7456,-1.8009,.1033;-2.9613,-1.5491,-1.168;.2878,.8434,-2.3778;.8111,.9423,-1.5567;-.1538,-.0045,-2.2674;3.7573,.2677,.6311;3.6339,-.1268,1.5023;3.5822,-.4689,.0068; 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 1072.9456826325 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.919e-02 Time for diagonalization 0.016 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:-.2664,-1.6097,.9608;-1.3164,-2.2408,1.6168;.9587,-2.0319,1.4619;-.3338,-1.8806,-.4105;-.3865,-.1378,1.2163;-1.3031,.3095,.9309;.3646,.4441,.8045;-2.0791,3.0265,-2.0388;-.2328,3.6024,-.4025;3.0135,-2.5206,-.5952;1.3645,1.2842,.1215;1.2088,2.2496,.2373;-2.5008,.9444,.5017;-3.0012,.2277,.0497;2.2963,1.0515,.3622;-2.2287,1.5749,-.2047;.5143,3.8611,.1692;.1153,3.9927,1.0363;-1.5021,2.6351,-1.375;-.9154,2.0071,-1.8578;3.03,-1.7175,-1.131;2.099,-1.5041,-1.2638;-3.7088,-1.2149,-.6603;-3.7456,-1.8009,.1033;-2.9613,-1.5491,-1.168;.2878,.8434,-2.3778;.8111,.9423,-1.5567;-.1538,-.0045,-2.2674;3.7573,.2677,.6311;3.6339,-.1268,1.5023;3.5822,-.4689,.0068; 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 2229 GEPOL Volume 1401.3869 GEPOL Surface-area 1059.9302 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59775238 1072.94568263 -2083.54343502 -3537.64344053 1454.10000551 -0.08632285 -2014.91611254 1004.31836016 2.00625239 60.999896507430 60.999896507430 121.999793014861 -64.261194989637 -5.527951733423 -69.789146723060 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 -681.5970 -681.5346 -681.5329 -530.9578 -530.6040 -530.5524 -530.4794 -530.4063 -530.3155 -530.2615 -530.2394 -530.2183 -192.1373 -35.5924 -34.2854 -34.2522 -31.3027 -30.6674 -30.6185 -30.5457 -30.3889 -30.1668 -30.0807 -29.8785 -29.7310 -17.5835 -17.1495 -16.6220 -16.3504 -16.1775 -16.1299 -16.0978 -15.9950 -15.9333 -15.8704 -15.8048 -15.2073 -14.9336 -13.6291 -13.2991 -12.9182 -12.8978 -12.8124 -12.5950 -12.5508 -12.3736 -12.2955 -12.1782 -12.0591 -11.8293 -11.6608 -11.4524 -11.1254 -10.4469 -10.3757 -10.3420 -10.2925 -10.2274 -10.1510 -10.1107 -10.0184 2.5142 3.4397 3.7781 4.4182 4.9273 5.0140 5.8073 6.2196 6.5819 6.7736 6.8585 7.6563 7.9625 8.1534 8.3077 8.4612 8.8286 9.1451 9.4991 9.6700 10.2678 10.8009 11.6337 13.2568 14.0026 15.0970 21.6740 22.3568 22.6259 22.8272 23.0421 23.4981 23.6057 23.6988 24.4587 24.6516 25.1494 25.2656 25.5942 25.9701 26.2882 26.3627 26.5112 26.8303 26.9951 27.3985 27.4754 27.8657 28.4014 28.4891 28.7950 29.2904 29.9068 30.1434 30.3289 30.6627 30.8433 30.9886 31.1295 31.3227 31.6491 32.0710 32.1673 32.4710 32.7997 32.9912 33.0338 33.2570 33.5025 33.9154 34.0001 34.1462 34.5931 35.3921 35.5796 36.0238 36.1515 36.6758 37.0143 37.2840 37.4603 37.8077 37.8153 38.5862 39.0446 39.3963 41.1379 42.1008 45.2243 46.1746 46.3984 47.0156 47.2983 47.5483 47.7189 47.8749 47.9414 48.0429 48.0917 48.1855 48.2216 48.3502 48.3931 48.4024 48.4459 48.5263 48.5505 48.5823 48.6820 48.8244 48.9961 49.0173 49.0481 49.0653 49.1490 49.3786 49.6471 50.1774 51.3287 52.0819 52.1483 52.4797 52.6620 53.3241 53.6197 54.4232 54.6343 55.0245 56.4674 57.4132 60.7061 64.9567 65.0175 67.2633 67.3682 67.5416 67.9218 68.4035 69.2643 69.4892 69.8932 71.4557 71.8469 72.3847 72.4853 72.9843 73.8965 74.1860 74.3479 75.2165 75.4239 77.1740 80.9140 82.9855 88.2356 89.0054 89.0620 270.2967 687.3704 687.7356 688.6467 692.1596 692.4321 694.3346 695.7115 697.1553 699.2034 890.7403 891.7162 899.7094 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 0.697515 -0.397032 -0.397604 -0.408456 -0.824048 0.522330 0.527766 0.474281 0.462206 0.470812 -0.937893 0.474624 -0.939933 0.470221 0.478701 0.471398 -0.900378 0.463631 -0.891016 0.468935 -0.872730 0.469509 -0.866769 0.472643 0.471951 -0.908670 0.468753 0.458141 -0.905002 0.462617 0.463497 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 4.3025 9.3970 9.3976 9.4085 8.8240 0.4777 0.4722 0.5257 0.5378 0.5292 8.9379 0.5254 8.9399 0.5298 0.5213 0.5286 8.9004 0.5364 8.8910 0.5311 8.8727 0.5305 8.8668 0.5274 0.5280 8.9087 0.5312 0.5419 8.9050 0.5374 0.5365 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 0.6975 -0.3970 -0.3976 -0.4085 -0.8240 0.5223 0.5278 0.4743 0.4622 0.4708 -0.9379 0.4746 -0.9399 0.4702 0.4787 0.4714 -0.9004 0.4636 -0.8910 0.4689 -0.8727 0.4695 -0.8668 0.4726 0.4720 -0.9087 0.4688 0.4581 -0.9050 0.4626 0.4635 3.6790 1.0010 1.0008 0.9926 1.8076 0.7451 0.7409 0.7608 0.8054 0.7648 1.6643 0.8011 1.6295 0.8039 0.7990 0.8040 1.6479 0.7696 1.7017 0.8032 1.6797 0.7748 1.6912 0.7634 0.7662 1.6401 0.8001 0.7814 1.6476 0.7714 0.8083 3.6790 1.0010 1.0008 0.9926 1.8076 0.7451 0.7409 0.7608 0.8054 0.7648 1.6643 0.8011 1.6295 0.8039 0.7990 0.8040 1.6479 0.7696 1.7017 0.8032 1.6797 0.7748 1.6912 0.7634 0.7662 1.6401 0.8001 0.7814 1.6476 0.7714 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9618 0.9601 0.9138 0.7699 0.4730 0.5064 0.2676 0.2257 0.7586 0.6894 0.1163 0.7615 0.6344 0.6138 0.1249 0.1621 0.6528 0.6500 0.1496 0.1806 0.1503 0.7713 0.6396 0.1608 0.7485 0.1420 0.7584 0.7557 0.6742 0.7667 0.7703 0.6667 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 10 26 11 16 12 13 12 15 13 22 14 28 15 18 16 17 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013252545 -1010.509820964815 1.43381 -2.58082 -1.14701 18.61452 -17.66514 0.94938 -9.65529 8.71113 -0.94416 1.76306 4.48134 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:-.2661,-1.6092,.9616;-1.3136,-2.2422,1.6199;.9605,-2.0307,1.4605;-.3358,-1.8796,-.4106;-.387,-.1372,1.2185;-1.3034,.3096,.9327;.3638,.4447,.8066;-2.0789,3.0266,-2.0383;-.2327,3.601,-.4029;3.0021,-2.5135,-.5879;1.3652,1.2844,.1213;1.2089,2.2502,.2372;-2.5021,.944,.5028;-3.0015,.2267,.0507;2.297,1.0507,.3628;-2.2295,1.5737,-.2041;.5159,3.8596,.1668;.1186,3.9953,1.033;-1.5027,2.6346,-1.3743;-.9161,2.0065,-1.8567;3.0347,-1.7193,-1.1321;2.1083,-1.4975,-1.2762;-3.7088,-1.2141,-.6619;-3.7479,-1.8016,.1006;-2.9624,-1.55,-1.17;.2873,.8416,-2.3771;.8103,.9412,-1.5559;-.1556,-.006,-2.2667;3.7574,.2661,.6348;3.6318,-.1325,1.5025;3.584,-.4671,.0054; 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 1072.7882372880 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 1.924e-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:-.2661,-1.6092,.9616;-1.3136,-2.2422,1.6199;.9605,-2.0307,1.4605;-.3358,-1.8796,-.4106;-.387,-.1372,1.2185;-1.3034,.3096,.9327;.3638,.4447,.8066;-2.0789,3.0266,-2.0383;-.2327,3.601,-.4029;3.0021,-2.5135,-.5879;1.3652,1.2844,.1213;1.2089,2.2502,.2372;-2.5021,.944,.5028;-3.0015,.2267,.0507;2.297,1.0507,.3628;-2.2295,1.5737,-.2041;.5159,3.8596,.1668;.1186,3.9953,1.033;-1.5027,2.6346,-1.3743;-.9161,2.0065,-1.8567;3.0347,-1.7193,-1.1321;2.1083,-1.4975,-1.2762;-3.7088,-1.2141,-.6619;-3.7479,-1.8016,.1006;-2.9624,-1.55,-1.17;.2873,.8416,-2.3771;.8103,.9412,-1.5559;-.1556,-.006,-2.2667;3.7574,.2661,.6348;3.6318,-.1325,1.5025;3.584,-.4671,.0054; 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 2228 GEPOL Volume 1401.1488 GEPOL Surface-area 1060.3249 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59769507 1072.78823729 -2083.38593236 -3537.31539187 1453.92945951 -0.08628913 -2014.91929902 1004.32160395 2.00624909 60.999896528239 60.999896528239 121.999793056478 -64.261755919443 -5.527918971112 -69.789674890555 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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-16.1071 -15.9942 -15.9379 -15.8730 -15.8054 -15.2044 -14.9300 -13.6258 -13.2999 -12.9176 -12.8989 -12.8147 -12.5958 -12.5497 -12.3743 -12.3009 -12.1790 -12.0591 -11.8296 -11.6604 -11.4516 -11.1288 -10.4457 -10.3752 -10.3455 -10.2933 -10.2298 -10.1513 -10.1103 -10.0194 2.5138 3.4401 3.7808 4.4178 4.9304 5.0272 5.8075 6.2146 6.5850 6.7820 6.8689 7.6592 7.9574 8.1399 8.3081 8.4597 8.8220 9.1469 9.4987 9.6681 10.2577 10.7820 11.6229 13.2462 13.9893 15.0754 21.6830 22.3564 22.6257 22.8226 23.0429 23.4984 23.6051 23.7035 24.4561 24.6512 25.1487 25.2733 25.5983 25.9769 26.2924 26.3618 26.5134 26.8379 27.0026 27.4056 27.4778 27.8672 28.3994 28.4860 28.7943 29.2979 29.9035 30.1472 30.3323 30.6603 30.8468 30.9999 31.1381 31.3230 31.6499 32.0635 32.1745 32.4746 32.8020 32.9927 33.0417 33.2571 33.5013 33.9091 34.0002 34.1524 34.6037 35.3954 35.5965 36.0137 36.1623 36.6745 37.0010 37.2704 37.4656 37.8066 37.8271 38.5811 39.0442 39.3389 41.1362 42.0945 45.2074 46.1550 46.3958 47.0108 47.2966 47.5333 47.7132 47.8724 47.9359 48.0396 48.0882 48.1869 48.2195 48.3498 48.3921 48.3983 48.4441 48.5236 48.5454 48.5799 48.6728 48.8250 48.9847 49.0110 49.0446 49.0617 49.1366 49.3716 49.6442 50.1739 51.3290 52.0796 52.1448 52.4761 52.6566 53.3230 53.6156 54.4249 54.6396 55.0176 56.4428 57.4015 60.6852 64.9938 65.0150 67.2555 67.3838 67.5194 67.9235 68.4068 69.2613 69.4753 69.8775 71.4589 71.8709 72.4306 72.4870 72.9971 73.9049 74.1897 74.3502 75.2179 75.4011 77.1359 80.8775 82.9573 88.2083 88.9997 89.0330 270.2702 687.3720 687.7340 688.6466 692.1646 692.4366 694.3208 695.7101 697.1548 699.1883 890.7175 891.7043 899.6798 -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 0.698384 -0.396993 -0.397777 -0.409037 -0.824073 0.522348 0.527671 0.474314 0.462285 0.470757 -0.938052 0.474705 -0.939943 0.470243 0.478634 0.471333 -0.900338 0.463658 -0.890961 0.468903 -0.872670 0.469451 -0.866733 0.472699 0.471929 -0.908775 0.468735 0.458116 -0.904923 0.462602 0.463507 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 4.3016 9.3970 9.3978 9.4090 8.8241 0.4777 0.4723 0.5257 0.5377 0.5292 8.9381 0.5253 8.9399 0.5298 0.5214 0.5287 8.9003 0.5363 8.8910 0.5311 8.8727 0.5305 8.8667 0.5273 0.5281 8.9088 0.5313 0.5419 8.9049 0.5374 0.5365 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 0.6984 -0.3970 -0.3978 -0.4090 -0.8241 0.5223 0.5277 0.4743 0.4623 0.4708 -0.9381 0.4747 -0.9399 0.4702 0.4786 0.4713 -0.9003 0.4637 -0.8910 0.4689 -0.8727 0.4695 -0.8667 0.4727 0.4719 -0.9088 0.4687 0.4581 -0.9049 0.4626 0.4635 3.6779 1.0011 1.0006 0.9918 1.8077 0.7451 0.7411 0.7607 0.8053 0.7650 1.6643 0.8009 1.6295 0.8038 0.7989 0.8040 1.6480 0.7695 1.7017 0.8032 1.6798 0.7745 1.6912 0.7632 0.7663 1.6399 0.8002 0.7815 1.6477 0.7714 0.8082 3.6779 1.0011 1.0006 0.9918 1.8077 0.7451 0.7411 0.7607 0.8053 0.7650 1.6643 0.8009 1.6295 0.8038 0.7989 0.8040 1.6480 0.7695 1.7017 0.8032 1.6798 0.7745 1.6912 0.7632 0.7663 1.6399 0.8002 0.7815 1.6477 0.7714 0.8082 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9620 0.9596 0.9136 0.7694 0.4731 0.5068 0.2675 0.2256 0.7585 0.6893 0.1164 0.7614 0.6340 0.6139 0.1251 0.1624 0.6528 0.6502 0.1497 0.1804 0.1501 0.7712 0.6397 0.1607 0.7491 0.1417 0.7584 0.7557 0.6740 0.7666 0.7703 0.6669 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 10 26 11 16 12 13 12 15 13 22 14 28 15 18 16 17 18 19 19 25 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013249436 -1010.509832317819 1.41835 -2.58105 -1.16270 18.62167 -17.65813 0.96353 -9.66782 8.71696 -0.95087 1.78449 4.53582 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:-.2661,-1.6092,.9616;-1.3136,-2.2422,1.6199;.9605,-2.0307,1.4605;-.3358,-1.8796,-.4106;-.387,-.1372,1.2185;-1.3034,.3096,.9327;.3638,.4447,.8066;-2.0789,3.0266,-2.0383;-.2327,3.601,-.4029;3.0021,-2.5135,-.5879;1.3652,1.2844,.1213;1.2089,2.2502,.2372;-2.5021,.944,.5028;-3.0015,.2267,.0507;2.297,1.0507,.3628;-2.2295,1.5737,-.2041;.5159,3.8596,.1668;.1186,3.9953,1.033;-1.5027,2.6346,-1.3743;-.9161,2.0065,-1.8567;3.0347,-1.7193,-1.1321;2.1083,-1.4975,-1.2762;-3.7088,-1.2141,-.6619;-3.7479,-1.8016,.1006;-2.9624,-1.55,-1.17;.2873,.8416,-2.3771;.8103,.9412,-1.5559;-.1556,-.006,-2.2667;3.7574,.2661,.6348;3.6318,-.1325,1.5025;3.584,-.4671,.0054; 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 1072.7882372880 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 1.924e-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:-.2661,-1.6092,.9616;-1.3136,-2.2422,1.6199;.9605,-2.0307,1.4605;-.3358,-1.8796,-.4106;-.387,-.1372,1.2185;-1.3034,.3096,.9327;.3638,.4447,.8066;-2.0789,3.0266,-2.0383;-.2327,3.601,-.4029;3.0021,-2.5135,-.5879;1.3652,1.2844,.1213;1.2089,2.2502,.2372;-2.5021,.944,.5028;-3.0015,.2267,.0507;2.297,1.0507,.3628;-2.2295,1.5737,-.2041;.5159,3.8596,.1668;.1186,3.9953,1.033;-1.5027,2.6346,-1.3743;-.9161,2.0065,-1.8567;3.0347,-1.7193,-1.1321;2.1083,-1.4975,-1.2762;-3.7088,-1.2141,-.6619;-3.7479,-1.8016,.1006;-2.9624,-1.55,-1.17;.2873,.8416,-2.3771;.8103,.9412,-1.5559;-.1556,-.006,-2.2667;3.7574,.2661,.6348;3.6318,-.1325,1.5025;3.584,-.4671,.0054; 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 2228 GEPOL Volume 1401.1488 GEPOL Surface-area 1060.3249 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59767483 1072.78823729 -2083.38591212 -3537.31451571 1453.92860358 -0.08628879 -2014.91807729 1004.32040245 2.00625027 60.999896529972 60.999896529972 121.999793059944 -64.261718658753 -5.527917781758 -69.789636440511 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 -681.5973 -681.5363 -681.5345 -530.9652 -530.6043 -530.5385 -530.4795 -530.4092 -530.3146 -530.2542 -530.2323 -530.2188 -192.1454 -35.5886 -34.2850 -34.2485 -31.3047 -30.6686 -30.6218 -30.5530 -30.3919 -30.1696 -30.0847 -29.8793 -29.7293 -17.5827 -17.1498 -16.6222 -16.3506 -16.1779 -16.1302 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