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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1601,.4636,-1.1881;1.6425,1.2085,-2.2513;-.1305,.0202,-1.4632;1.9915,-.643,-.9512;1.1898,1.3109,.0422;.6564,2.1891,-.0325;.8468,.8347,.9423;1.1255,-3.8202,-.2125;-.982,-2.6351,-.1358;.301,.3107,2.0976;-.6356,.1269,1.8491;-.2241,3.4095,-.0915;-1.1218,3.0028,-.2059;.7011,-.5659,2.3263;-.2351,3.8016,.7888;.7711,-3.002,.1514;1.2271,-2.292,-.323;-1.9144,-2.3693,-.2562;-1.9695,-2.103,-1.1788;-2.5577,2.1473,-.4355;-2.4653,1.3475,.1233;-2.479,1.8186,-1.337;1.3349,-2.0994,2.6982;.6649,-2.488,3.2678;1.1965,-2.5291,1.8316;-2.1961,-.0977,1.1393;-2.1227,-.9407,.6248;-2.8971,-.2428,1.783; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.0445790578 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 1.889e-02 Time for diagonalization 0.015 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 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1601,.4636,-1.1881;1.6425,1.2085,-2.2513;-.1305,.0202,-1.4632;1.9915,-.643,-.9512;1.1898,1.3109,.0422;.6564,2.1891,-.0325;.8468,.8347,.9423;1.1255,-3.8202,-.2125;-.982,-2.6351,-.1358;.301,.3107,2.0976;-.6356,.1269,1.8491;-.2241,3.4095,-.0915;-1.1218,3.0028,-.2059;.7011,-.5659,2.3263;-.2351,3.8016,.7888;.7711,-3.002,.1514;1.2271,-2.292,-.323;-1.9144,-2.3693,-.2562;-1.9695,-2.103,-1.1788;-2.5577,2.1473,-.4355;-2.4653,1.3475,.1233;-2.479,1.8186,-1.337;1.3349,-2.0994,2.6982;.6649,-2.488,3.2678;1.1965,-2.5291,1.8316;-2.1961,-.0977,1.1393;-2.1227,-.9407,.6248;-2.8971,-.2428,1.783; 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 1978 GEPOL Volume 1260.9629 GEPOL Surface-area 936.3002 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31666545 946.04457906 -1880.36124450 -3180.66054564 1300.29930113 -0.08026007 -1862.85062064 928.53395520 2.00622779 55.999908113927 55.999908113927 111.999816227855 -59.255411714970 -5.085016420460 -64.340428135430 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8258 -681.5706 -681.5644 -530.9596 -530.7990 -530.4813 -530.4514 -530.3169 -530.2701 -530.2419 -530.2372 -192.2108 -35.7031 -34.4398 -34.3002 -31.3149 -30.8201 -30.5698 -30.5168 -30.2948 -30.0534 -29.8941 -29.8136 -17.6675 -17.1056 -16.5682 -16.3042 -16.2372 -16.1968 -16.0410 -15.9995 -15.9663 -15.9363 -15.2625 -15.0212 -13.5588 -13.3454 -13.1656 -12.9708 -12.9199 -12.6433 -12.3903 -12.3510 -12.1796 -12.0762 -11.9622 -11.6580 -11.5371 -11.2569 -10.5210 -10.3873 -10.2679 -10.2248 -10.1721 -10.0990 -10.0842 2.8188 3.6607 4.3560 4.5984 5.1439 5.2457 5.8979 6.5489 6.9336 7.4594 7.8694 7.9034 7.9905 8.3798 8.9914 9.0524 9.5792 9.8506 10.2677 10.5991 11.6070 12.8724 13.9408 14.9603 22.0462 22.3968 22.7266 23.0703 23.3582 23.5406 23.8574 24.4743 24.6812 24.9518 25.1845 25.6157 25.6528 26.3556 26.4953 26.8172 27.0010 27.2950 27.5916 28.0423 28.1900 28.9835 29.4742 30.0377 30.0569 30.5487 30.9252 31.0289 31.1334 31.5353 31.9037 32.1702 32.2866 32.6076 32.6713 32.6985 33.1470 33.3650 33.6025 33.6981 33.8237 34.3129 34.4696 34.7300 35.1532 35.7433 36.0555 36.3095 36.5573 37.1510 37.3273 37.7639 38.3084 38.6819 40.8932 42.2074 42.6063 45.1095 46.1512 46.3668 47.2142 47.5988 47.7104 47.7407 47.8725 47.9633 48.0357 48.1364 48.2178 48.2341 48.3255 48.3957 48.4508 48.5485 48.6136 48.6518 48.6669 48.8056 49.0564 49.1570 49.2418 49.2498 50.2237 50.7766 51.4202 51.8285 52.4622 52.9792 53.1989 53.3190 54.0140 54.4506 54.9588 55.1460 56.5808 60.8222 66.3833 67.0982 67.4802 68.3161 68.3654 68.7708 69.1849 69.4434 69.4979 69.8939 72.0188 73.2022 73.7638 74.1410 74.3796 74.8960 75.6645 75.7948 76.7505 80.8925 82.8253 88.0454 88.9834 89.1893 270.3132 687.8489 689.2553 690.2483 693.9947 694.1649 695.8374 696.8597 699.1806 890.4430 891.2720 899.2241 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.706666 -0.389247 -0.401362 -0.406453 -0.819630 0.519947 0.526534 0.481899 0.467359 -0.945006 0.473704 -0.906825 0.474160 0.470442 0.471955 -0.874755 0.484281 -0.904473 0.463225 -0.907387 0.467832 0.462954 -0.903061 0.463953 0.466908 -0.894795 0.477510 0.473663 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2933 9.3892 9.4014 9.4065 8.8196 0.4801 0.4735 0.5181 0.5326 8.9450 0.5263 8.9068 0.5258 0.5296 0.5280 8.8748 0.5157 8.9045 0.5368 8.9074 0.5322 0.5370 8.9031 0.5360 0.5331 8.8948 0.5225 0.5263 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7067 -0.3892 -0.4014 -0.4065 -0.8196 0.5199 0.5265 0.4819 0.4674 -0.9450 0.4737 -0.9068 0.4742 0.4704 0.4720 -0.8748 0.4843 -0.9045 0.4632 -0.9074 0.4678 0.4630 -0.9031 0.4640 0.4669 -0.8948 0.4775 0.4737 3.6589 1.0108 1.0024 1.0005 1.8108 0.7507 0.7381 0.7538 0.8026 1.6237 0.8003 1.6608 0.8011 0.8092 0.7626 1.7240 0.7743 1.6482 0.7722 1.6447 0.8039 0.7715 1.6498 0.7692 0.8021 1.7039 0.7973 0.7601 3.6589 1.0108 1.0024 1.0005 1.8108 0.7507 0.7381 0.7538 0.8026 1.6237 0.8003 1.6608 0.8011 0.8092 0.7626 1.7240 0.7743 1.6482 0.7722 1.6447 0.8039 0.7715 1.6498 0.7692 0.8021 1.7039 0.7973 0.7601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9804 0.9481 0.8820 0.7812 0.5151 0.4549 0.2308 0.2770 0.7527 0.1236 0.6778 0.6466 0.6316 0.1495 0.6289 0.7617 0.1709 0.1756 0.6857 0.1256 0.7678 0.1702 0.6703 0.7687 0.1311 0.7704 0.6758 0.6225 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011575947 -934.231634533591 -13.11149 10.70491 -2.40658 -5.41037 2.76202 -2.64834 15.10201 -13.30310 1.79890 4.00517 10.18034 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1591,.4637,-1.189;1.6429,1.2102,-2.2505;-.1326,.0245,-1.4648;1.988,-.6454,-.9548;1.1899,1.3091,.0425;.658,2.1885,-.0307;.8446,.8317,.9408;1.1251,-3.8205,-.2116;-.9849,-2.6406,-.1272;.2997,.3126,2.0986;-.6357,.1257,1.8483;-.2226,3.4092,-.0916;-1.1209,3.0044,-.2076;.7008,-.5624,2.3315;-.2338,3.8005,.7891;.7696,-3.0017,.1503;1.2257,-2.2924,-.3249;-1.9154,-2.3719,-.2588;-1.957,-2.0979,-1.1806;-2.5572,2.1483,-.4327;-2.4639,1.3453,.1211;-2.4828,1.8243,-1.3364;1.3367,-2.0968,2.6946;.6741,-2.4849,3.2752;1.1886,-2.5326,1.8323;-2.1962,-.0996,1.1388;-2.1231,-.9408,.6204;-2.8981,-.2464,1.7812; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.0381642150 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 1.882e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1591,.4637,-1.189;1.6429,1.2102,-2.2505;-.1326,.0245,-1.4648;1.988,-.6454,-.9548;1.1899,1.3091,.0425;.658,2.1885,-.0307;.8446,.8317,.9408;1.1251,-3.8205,-.2116;-.9849,-2.6406,-.1272;.2997,.3126,2.0986;-.6357,.1257,1.8483;-.2226,3.4092,-.0916;-1.1209,3.0044,-.2076;.7008,-.5624,2.3315;-.2338,3.8005,.7891;.7696,-3.0017,.1503;1.2257,-2.2924,-.3249;-1.9154,-2.3719,-.2588;-1.957,-2.0979,-1.1806;-2.5572,2.1483,-.4327;-2.4639,1.3453,.1211;-2.4828,1.8243,-1.3364;1.3367,-2.0968,2.6946;.6741,-2.4849,3.2752;1.1886,-2.5326,1.8323;-2.1962,-.0996,1.1388;-2.1231,-.9408,.6204;-2.8981,-.2464,1.7812; 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 1974 GEPOL Volume 1260.7333 GEPOL Surface-area 935.8565 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31673395 946.03816422 -1880.35489817 -3180.65586424 1300.30096607 -0.08020888 -1862.84692370 928.53018975 2.00623194 55.999904844963 55.999904844963 111.999809689927 -59.254818425163 -5.084979626484 -64.339798051647 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8282 -681.5699 -681.5655 -530.9599 -530.7955 -530.4833 -530.4515 -530.3166 -530.2743 -530.2521 -530.2372 -192.2110 -35.7044 -34.4419 -34.3013 -31.3151 -30.8186 -30.5673 -30.5165 -30.2902 -30.0488 -29.8932 -29.8118 -17.6682 -17.1043 -16.5661 -16.3033 -16.2346 -16.1982 -16.0384 -15.9934 -15.9645 -15.9352 -15.2637 -15.0221 -13.5599 -13.3432 -13.1655 -12.9722 -12.9219 -12.6456 -12.3899 -12.3492 -12.1820 -12.0761 -11.9623 -11.6584 -11.5380 -11.2563 -10.5191 -10.3882 -10.2698 -10.2240 -10.1696 -10.0989 -10.0842 2.8175 3.6615 4.3527 4.5939 5.1402 5.2436 5.8984 6.5474 6.9393 7.4620 7.8681 7.9036 7.9802 8.3788 8.9904 9.0468 9.5794 9.8456 10.2606 10.6092 11.6048 12.8689 13.9419 14.9593 22.0426 22.4014 22.7216 23.0696 23.3555 23.5437 23.8615 24.4734 24.6785 24.9456 25.1873 25.6204 25.6455 26.3496 26.4879 26.8176 27.0011 27.2920 27.5999 28.0393 28.1867 28.9894 29.4691 30.0289 30.0546 30.5398 30.9269 31.0239 31.1315 31.5307 31.9001 32.1628 32.2667 32.6098 32.6655 32.6984 33.1548 33.3673 33.6047 33.6981 33.8199 34.3022 34.4650 34.7307 35.1593 35.7501 36.0644 36.3180 36.5619 37.1528 37.3259 37.7636 38.3135 38.6764 40.8894 42.2020 42.5991 45.1152 46.1495 46.3585 47.2101 47.6065 47.7126 47.7398 47.8751 47.9629 48.0354 48.1368 48.2167 48.2363 48.3240 48.3979 48.4493 48.5479 48.6166 48.6534 48.6712 48.8044 49.0577 49.1485 49.2400 49.2517 50.2338 50.7727 51.4131 51.8321 52.4640 52.9730 53.1914 53.3198 54.0099 54.4537 54.9582 55.1434 56.5835 60.8203 66.3952 67.0906 67.4636 68.3237 68.3724 68.7521 69.1773 69.4276 69.4949 69.8958 72.0265 73.1747 73.7985 74.1135 74.3733 74.8954 75.6234 75.8018 76.7419 80.8887 82.8230 88.0523 88.9886 89.1821 270.3178 687.8488 689.2502 690.2472 693.9934 694.1521 695.8337 696.8521 699.1914 890.4418 891.2739 899.2275 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.706675 -0.389253 -0.401208 -0.406381 -0.819602 0.519873 0.526511 0.481930 0.467468 -0.945025 0.473683 -0.906763 0.474191 0.470484 0.471960 -0.874744 0.484295 -0.904603 0.463133 -0.907403 0.467760 0.462979 -0.903231 0.463999 0.466949 -0.894728 0.477361 0.473688 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2933 9.3893 9.4012 9.4064 8.8196 0.4801 0.4735 0.5181 0.5325 8.9450 0.5263 8.9068 0.5258 0.5295 0.5280 8.8747 0.5157 8.9046 0.5369 8.9074 0.5322 0.5370 8.9032 0.5360 0.5331 8.8947 0.5226 0.5263 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7067 -0.3893 -0.4012 -0.4064 -0.8196 0.5199 0.5265 0.4819 0.4675 -0.9450 0.4737 -0.9068 0.4742 0.4705 0.4720 -0.8747 0.4843 -0.9046 0.4631 -0.9074 0.4678 0.4630 -0.9032 0.4640 0.4669 -0.8947 0.4774 0.4737 3.6588 1.0107 1.0026 1.0007 1.8107 0.7507 0.7381 0.7538 0.8025 1.6238 0.8002 1.6610 0.8011 0.8092 0.7625 1.7240 0.7744 1.6482 0.7724 1.6446 0.8039 0.7714 1.6495 0.7691 0.8019 1.7038 0.7975 0.7601 3.6588 1.0107 1.0026 1.0007 1.8107 0.7507 0.7381 0.7538 0.8025 1.6238 0.8002 1.6610 0.8011 0.8092 0.7625 1.7240 0.7744 1.6482 0.7724 1.6446 0.8039 0.7714 1.6495 0.7691 0.8019 1.7038 0.7975 0.7601 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9804 0.9482 0.8820 0.7812 0.5152 0.4548 0.2308 0.2772 0.7527 0.1236 0.6777 0.6467 0.6317 0.1494 0.6290 0.7617 0.1707 0.1755 0.6856 0.1257 0.7677 0.1703 0.6703 0.7687 0.1311 0.7703 0.6757 0.6226 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011575329 -934.231669253987 -13.09401 10.69740 -2.39661 -5.41876 2.76704 -2.65171 15.12382 -13.30852 1.81531 4.00882 10.18961 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1562,.4629,-1.1902;1.6432,1.2093,-2.2503;-.1371,.0296,-1.4669;1.9805,-.6501,-.9582;1.1897,1.3076,.042;.6591,2.1881,-.0315;.8447,.8328,.9415;1.1221,-3.8221,-.2065;-.9859,-2.6471,-.1216;.2967,.3133,2.0983;-.6379,.1245,1.8468;-.2202,3.4096,-.0912;-1.1188,3.0048,-.2039;.6997,-.5613,2.3298;-.2281,3.7999,.7899;.7656,-3.0029,.1536;1.2191,-2.2939,-.3245;-1.9143,-2.3764,-.2664;-1.9371,-2.0876,-1.1854;-2.5575,2.1518,-.428;-2.4629,1.3441,.1188;-2.4909,1.835,-1.3348;1.3406,-2.0914,2.6935;.6885,-2.4823,3.2857;1.1834,-2.5318,1.8344;-2.1975,-.1046,1.1344;-2.1227,-.9469,.6179;-2.8998,-.2512,1.7764; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.0519113701 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 1.888e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.036 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1562,.4629,-1.1902;1.6432,1.2093,-2.2503;-.1371,.0296,-1.4669;1.9805,-.6501,-.9582;1.1897,1.3076,.042;.6591,2.1881,-.0315;.8447,.8328,.9415;1.1221,-3.8221,-.2065;-.9859,-2.6471,-.1216;.2967,.3133,2.0983;-.6379,.1245,1.8468;-.2202,3.4096,-.0912;-1.1188,3.0048,-.2039;.6997,-.5613,2.3298;-.2281,3.7999,.7899;.7656,-3.0029,.1536;1.2191,-2.2939,-.3245;-1.9143,-2.3764,-.2664;-1.9371,-2.0876,-1.1854;-2.5575,2.1518,-.428;-2.4629,1.3441,.1188;-2.4909,1.835,-1.3348;1.3406,-2.0914,2.6935;.6885,-2.4823,3.2857;1.1834,-2.5318,1.8344;-2.1975,-.1046,1.1344;-2.1227,-.9469,.6179;-2.8998,-.2512,1.7764; 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 1971 GEPOL Volume 1260.4882 GEPOL Surface-area 935.2260 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31679617 946.05191137 -1880.36870754 -3180.68043153 1300.31172399 -0.08019854 -1862.84165689 928.52486072 2.00623778 55.999906246719 55.999906246719 111.999812493437 -59.254054633393 -5.084948516564 -64.339003149957 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8313 -681.5698 -681.5675 -530.9603 -530.7990 -530.4827 -530.4536 -530.3135 -530.2754 -530.2566 -530.2394 -192.2134 -35.7065 -34.4436 -34.3034 -31.3144 -30.8203 -30.5640 -30.5167 -30.2848 -30.0427 -29.8923 -29.8078 -17.6697 -17.1006 -16.5682 -16.3003 -16.2326 -16.1987 -16.0336 -15.9876 -15.9616 -15.9324 -15.2656 -15.0233 -13.5607 -13.3400 -13.1666 -12.9734 -12.9250 -12.6486 -12.3894 -12.3497 -12.1843 -12.0759 -11.9617 -11.6612 -11.5393 -11.2567 -10.5194 -10.3880 -10.2689 -10.2229 -10.1656 -10.0981 -10.0841 2.8162 3.6615 4.3491 4.5911 5.1361 5.2420 5.8984 6.5470 6.9382 7.4691 7.8657 7.8966 7.9790 8.3806 8.9918 9.0459 9.5806 9.8447 10.2628 10.5978 11.6044 12.8647 13.9404 14.9545 22.0437 22.4026 22.7132 23.0671 23.3548 23.5375 23.8623 24.4733 24.6799 24.9435 25.1974 25.6244 25.6384 26.3421 26.4849 26.8158 26.9967 27.2931 27.6119 28.0393 28.1784 28.9957 29.4702 30.0221 30.0546 30.5432 30.9288 31.0203 31.1404 31.5330 31.9012 32.1592 32.2395 32.6096 32.6619 32.7063 33.1659 33.3616 33.6051 33.7031 33.8177 34.2849 34.4713 34.7271 35.1676 35.7523 36.0657 36.3553 36.5697 37.1552 37.3257 37.7671 38.3117 38.6714 40.8872 42.1985 42.6010 45.1161 46.1498 46.3624 47.2108 47.6084 47.7106 47.7376 47.8691 47.9599 48.0351 48.1375 48.2178 48.2391 48.3243 48.3974 48.4487 48.5445 48.6199 48.6545 48.6761 48.8056 49.0613 49.1501 49.2372 49.2524 50.2287 50.7752 51.4068 51.8439 52.4675 52.9641 53.1760 53.3225 54.0007 54.4559 54.9490 55.1496 56.5811 60.8131 66.3988 67.0803 67.4492 68.3237 68.3749 68.7285 69.1843 69.4302 69.4886 69.8860 72.0341 73.1518 73.8368 74.1024 74.3565 74.8897 75.5850 75.8204 76.7356 80.8873 82.8162 88.0481 88.9867 89.1787 270.3182 687.8520 689.2461 690.2458 694.0036 694.1606 695.8299 696.8567 699.1824 890.4433 891.2662 899.2199 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.706799 -0.389309 -0.400932 -0.406268 -0.819672 0.519894 0.526333 0.482063 0.467619 -0.945099 0.473576 -0.906691 0.474221 0.470554 0.471984 -0.874720 0.484413 -0.904838 0.462811 -0.907352 0.467716 0.463078 -0.903368 0.464062 0.467096 -0.894700 0.477092 0.473639 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2932 9.3893 9.4009 9.4063 8.8197 0.4801 0.4737 0.5179 0.5324 8.9451 0.5264 8.9067 0.5258 0.5294 0.5280 8.8747 0.5156 8.9048 0.5372 8.9074 0.5323 0.5369 8.9034 0.5359 0.5329 8.8947 0.5229 0.5264 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7068 -0.3893 -0.4009 -0.4063 -0.8197 0.5199 0.5263 0.4821 0.4676 -0.9451 0.4736 -0.9067 0.4742 0.4706 0.4720 -0.8747 0.4844 -0.9048 0.4628 -0.9074 0.4677 0.4631 -0.9034 0.4641 0.4671 -0.8947 0.4771 0.4736 3.6585 1.0105 1.0029 1.0010 1.8107 0.7507 0.7383 0.7537 0.8023 1.6237 0.8004 1.6611 0.8011 0.8091 0.7625 1.7243 0.7743 1.6481 0.7729 1.6446 0.8040 0.7713 1.6494 0.7691 0.8017 1.7036 0.7978 0.7601 3.6585 1.0105 1.0029 1.0010 1.8107 0.7507 0.7383 0.7537 0.8023 1.6237 0.8004 1.6611 0.8011 0.8091 0.7625 1.7243 0.7743 1.6481 0.7729 1.6446 0.8040 0.7713 1.6494 0.7691 0.8017 1.7036 0.7978 0.7601 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9802 0.9483 0.8820 0.7810 0.5151 0.4550 0.2308 0.2772 0.7525 0.1241 0.6772 0.6469 0.6313 0.1493 0.6291 0.7617 0.1706 0.1758 0.6853 0.1257 0.7677 0.1706 0.6705 0.7687 0.1309 0.7703 0.6753 0.6227 0.7586 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011576854 -934.231676832449 -13.05233 10.67912 -2.37322 -5.41202 2.76582 -2.64620 15.15067 -13.31471 1.83596 4.00066 10.16886 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1562,.4629,-1.1902;1.6432,1.2093,-2.2503;-.1371,.0296,-1.4669;1.9805,-.6501,-.9582;1.1897,1.3076,.042;.6591,2.1881,-.0315;.8447,.8328,.9415;1.1221,-3.8221,-.2065;-.9859,-2.6471,-.1216;.2967,.3133,2.0983;-.6379,.1245,1.8468;-.2202,3.4096,-.0912;-1.1188,3.0048,-.2039;.6997,-.5613,2.3298;-.2281,3.7999,.7899;.7656,-3.0029,.1536;1.2191,-2.2939,-.3245;-1.9143,-2.3764,-.2664;-1.9371,-2.0876,-1.1854;-2.5575,2.1518,-.428;-2.4629,1.3441,.1188;-2.4909,1.835,-1.3348;1.3406,-2.0914,2.6935;.6885,-2.4823,3.2857;1.1834,-2.5318,1.8344;-2.1975,-.1046,1.1344;-2.1227,-.9469,.6179;-2.8998,-.2512,1.7764; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.0519113701 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 1.888e-02 Time for diagonalization 0.014 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 0.028 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1562,.4629,-1.1902;1.6432,1.2093,-2.2503;-.1371,.0296,-1.4669;1.9805,-.6501,-.9582;1.1897,1.3076,.042;.6591,2.1881,-.0315;.8447,.8328,.9415;1.1221,-3.8221,-.2065;-.9859,-2.6471,-.1216;.2967,.3133,2.0983;-.6379,.1245,1.8468;-.2202,3.4096,-.0912;-1.1188,3.0048,-.2039;.6997,-.5613,2.3298;-.2281,3.7999,.7899;.7656,-3.0029,.1536;1.2191,-2.2939,-.3245;-1.9143,-2.3764,-.2664;-1.9371,-2.0876,-1.1854;-2.5575,2.1518,-.428;-2.4629,1.3441,.1188;-2.4909,1.835,-1.3348;1.3406,-2.0914,2.6935;.6885,-2.4823,3.2857;1.1834,-2.5318,1.8344;-2.1975,-.1046,1.1344;-2.1227,-.9469,.6179;-2.8998,-.2512,1.7764; 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 1971 GEPOL Volume 1260.4882 GEPOL Surface-area 935.2260 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31676242 946.05191137 -1880.36867379 -3180.67848796 1300.30981417 -0.08019623 -1862.83946322 928.52270080 2.00624009 55.999906246481 55.999906246481 111.999812492962 -59.253991739948 -5.084946021172 -64.338937761120 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 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68.7291 69.1844 69.4306 69.4889 69.8862 72.0344 73.1519 73.8386 74.1040 74.3570 74.8898 75.5856 75.8208 76.7356 80.8874 82.8164 88.0481 88.9869 89.1787 270.3187 687.8549 689.2497 690.2475 694.0064 694.1647 695.8321 696.8579 699.1826 890.4424 891.2664 899.2193 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.706824 -0.389306 -0.400948 -0.406278 -0.819672 0.519894 0.526332 0.482081 0.467587 -0.945107 0.473573 -0.906694 0.474217 0.470538 0.471986 -0.874773 0.484430 -0.904705 0.462737 -0.907325 0.467699 0.463075 -0.903217 0.464005 0.467037 -0.894697 0.477074 0.473634 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2932 9.3893 9.4009 9.4063 8.8197 0.4801 0.4737 0.5179 0.5324 8.9451 0.5264 8.9067 0.5258 0.5295 0.5280 8.8748 0.5156 8.9047 0.5373 8.9073 0.5323 0.5369 8.9032 0.5360 0.5330 8.8947 0.5229 0.5264 5.0000 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