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:.5669,-1.8645,.4128;-.4867,-2.4715,1.0845;1.5994,-2.7605,.1811;.1016,-1.3547,-.8147;1.1067,-.766,1.2691;2.0146,-.3829,.9568;.4494,.0537,1.452;-2.9049,-.1155,.6662;.227,1.0677,-1.2691;-.3868,1.1665,1.6122;-1.3067,.7986,1.6476;3.3179,.1857,.5167;3.1442,1.0591,.0809;-.3,1.5804,.7233;3.6614,-.3834,-.1819;-2.8201,.0204,1.6313;-2.6171,-.8538,1.9789;.0849,1.9707,-.9647;-.7666,2.2426,-1.3835;-2.7816,-.2425,-1.1195;-3.3888,-.8686,-1.5255;-1.9092,-.6469,-1.2064;2.7977,2.5753,-.6063;1.8474,2.4986,-.8099;2.8355,3.1831,.1393;-2.3601,2.3997,-2.0184;-2.2723,2.38,-2.9756;-2.6413,1.4967,-1.7796; 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 928.1012679095 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 1.982e-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 0.011 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:.5669,-1.8645,.4128;-.4867,-2.4715,1.0845;1.5994,-2.7605,.1811;.1016,-1.3547,-.8147;1.1067,-.766,1.2691;2.0146,-.3829,.9568;.4494,.0537,1.452;-2.9049,-.1155,.6662;.227,1.0677,-1.2691;-.3868,1.1665,1.6122;-1.3067,.7986,1.6476;3.3179,.1857,.5167;3.1442,1.0591,.0809;-.3,1.5804,.7233;3.6614,-.3834,-.1819;-2.8201,.0204,1.6313;-2.6171,-.8538,1.9789;.0849,1.9707,-.9647;-.7666,2.2426,-1.3835;-2.7816,-.2425,-1.1195;-3.3888,-.8686,-1.5255;-1.9092,-.6469,-1.2064;2.7977,2.5753,-.6063;1.8474,2.4986,-.8099;2.8355,3.1831,.1393;-2.3601,2.3997,-2.0184;-2.2723,2.38,-2.9756;-2.6413,1.4967,-1.7796; 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 1977 GEPOL Volume 1276.4677 GEPOL Surface-area 942.7529 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31360415 928.10126791 -1862.41487206 -3143.64555446 1281.23068240 -0.08500742 -1862.82460646 928.51100231 2.00624936 55.999990594746 55.999990594746 111.999981189491 -59.250207072963 -5.082037005650 -64.332244078613 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 -681.7562 -681.5808 -681.5694 -530.9668 -530.8607 -530.5173 -530.4322 -530.3399 -530.3335 -530.2962 -530.2532 -192.2082 -35.6612 -34.3513 -34.3333 -31.3256 -30.8573 -30.5740 -30.5532 -30.3180 -30.0946 -29.9552 -29.8198 -17.6189 -17.1666 -16.5412 -16.4064 -16.2517 -16.1790 -16.0479 -15.9954 -15.9422 -15.7949 -15.2837 -14.9784 -13.4694 -13.2544 -13.1042 -12.9928 -12.8834 -12.6120 -12.5396 -12.4296 -12.1525 -12.1338 -11.8950 -11.8134 -11.5305 -11.3275 -10.5471 -10.4026 -10.2964 -10.2036 -10.1903 -10.1164 -10.0791 2.5909 3.6697 4.3107 4.7507 4.9590 5.0248 6.0765 6.5278 6.9581 7.2939 7.5771 7.8224 8.1317 8.3796 8.5916 9.0204 9.2577 9.6254 10.2709 10.6949 11.7388 12.9316 14.0006 14.9155 21.5900 22.0797 22.6778 23.0614 23.2097 23.4894 23.8481 24.2839 24.7394 25.1145 25.2130 25.7522 25.9734 26.2914 26.5389 26.7961 27.1082 27.4198 28.0391 28.1443 28.2503 28.7413 29.3738 29.8895 29.9831 30.2619 30.5056 30.7843 31.0933 31.1269 31.4932 31.6521 32.2200 32.4938 32.7311 32.9037 33.0535 33.2204 33.3515 33.5904 33.7185 34.0766 34.6020 35.0285 35.4296 35.8123 36.3510 36.7769 36.9270 37.3531 37.6487 37.7404 38.4123 39.6127 41.2633 41.6553 42.0669 45.1536 46.1154 46.2010 47.3115 47.4564 47.6121 47.7674 47.8884 47.9953 48.0377 48.1519 48.1583 48.2696 48.3632 48.3989 48.4936 48.5604 48.6344 48.6567 48.6969 48.8042 48.9993 49.1133 49.1424 49.2932 49.9100 50.5624 51.4144 52.1193 52.1944 52.6603 52.9609 53.2664 53.5691 54.1717 54.7569 55.4352 56.9220 60.7781 65.5905 66.9287 67.0282 67.3477 67.6670 68.3191 68.4307 68.6865 69.6396 70.0046 71.2397 72.5112 73.3114 73.5902 73.9975 74.8542 75.0104 75.5893 77.1268 80.8776 82.7706 88.0512 88.9034 89.1074 270.2775 687.4623 688.8769 689.7947 693.3772 694.0790 695.0724 696.7813 699.1659 890.3413 891.2531 899.1608 -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 0.705335 -0.395125 -0.393975 -0.409857 -0.820472 0.525141 0.521552 0.466684 0.463340 -0.937568 0.470289 -0.906859 0.473617 0.468145 0.474474 -0.903601 0.462589 -0.901731 0.473574 -0.860988 0.483026 0.476138 -0.899315 0.468613 0.466657 -0.899887 0.465051 0.465153 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 4.2947 9.3951 9.3940 9.4099 8.8205 0.4749 0.4784 0.5333 0.5367 8.9376 0.5297 8.9069 0.5264 0.5319 0.5255 8.9036 0.5374 8.9017 0.5264 8.8610 0.5170 0.5239 8.8993 0.5314 0.5333 8.8999 0.5349 0.5348 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 0.7053 -0.3951 -0.3940 -0.4099 -0.8205 0.5251 0.5216 0.4667 0.4633 -0.9376 0.4703 -0.9069 0.4736 0.4681 0.4745 -0.9036 0.4626 -0.9017 0.4736 -0.8610 0.4830 0.4761 -0.8993 0.4686 0.4667 -0.8999 0.4651 0.4652 3.6621 1.0047 1.0030 0.9970 1.8084 0.7443 0.7451 0.8025 0.7790 1.6358 0.8080 1.6603 0.8031 0.8054 0.7606 1.6503 0.7742 1.6879 0.8035 1.7368 0.7519 0.7766 1.6548 0.7984 0.7664 1.6525 0.7687 0.8012 3.6621 1.0047 1.0030 0.9970 1.8084 0.7443 0.7451 0.8025 0.7790 1.6358 0.8080 1.6603 0.8031 0.8054 0.7606 1.6503 0.7742 1.6879 0.8035 1.7368 0.7519 0.7766 1.6548 0.7984 0.7664 1.6525 0.7687 0.8012 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9634 0.9694 0.8842 0.7770 0.5103 0.4618 0.2274 0.2797 0.6751 0.1268 0.7488 0.6339 0.6569 0.1727 0.6296 0.7584 0.1722 0.1459 0.7665 0.6364 0.1106 0.1656 0.7515 0.7178 0.1095 0.6870 0.7682 0.7696 0.6902 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 10 15 11 12 11 14 12 22 13 17 15 16 17 18 17 23 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011511512 -934.230271248178 -5.72281 4.29612 -1.42670 20.74697 -19.45494 1.29203 -4.79698 1.88351 -2.91347 3.49186 8.87561 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:.5663,-1.864,.4121;-.4854,-2.4729,1.0845;1.5993,-2.7589,.1775;.0983,-1.3534,-.8142;1.1059,-.7665,1.2696;2.0136,-.3837,.957;.4494,.0534,1.4521;-2.9044,-.1141,.6671;.2293,1.0695,-1.2647;-.3869,1.1669,1.6112;-1.3055,.7977,1.6534;3.3175,.1862,.519;3.1458,1.0595,.0833;-.3059,1.5773,.7202;3.661,-.3834,-.1786;-2.8196,.0204,1.6322;-2.6115,-.8539,1.9772;.0842,1.9736,-.9639;-.7662,2.2396,-1.3893;-2.7811,-.2409,-1.1183;-3.3885,-.8663,-1.5279;-1.908,-.6434,-1.2061;2.7936,2.5711,-.6092;1.8419,2.4971,-.8057;2.838,3.1841,.132;-2.3629,2.3984,-2.016;-2.2695,2.3824,-2.9738;-2.6362,1.4923,-1.7829; 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 928.2982059094 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 1.982e-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 0.010 sec Total time needed 0.024 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:.5663,-1.864,.4121;-.4854,-2.4729,1.0845;1.5993,-2.7589,.1775;.0983,-1.3534,-.8142;1.1059,-.7665,1.2696;2.0136,-.3837,.957;.4494,.0534,1.4521;-2.9044,-.1141,.6671;.2293,1.0695,-1.2647;-.3869,1.1669,1.6112;-1.3055,.7977,1.6534;3.3175,.1862,.519;3.1458,1.0595,.0833;-.3059,1.5773,.7202;3.661,-.3834,-.1786;-2.8196,.0204,1.6322;-2.6115,-.8539,1.9772;.0842,1.9736,-.9639;-.7662,2.2396,-1.3893;-2.7811,-.2409,-1.1183;-3.3885,-.8663,-1.5279;-1.908,-.6434,-1.2061;2.7936,2.5711,-.6092;1.8419,2.4971,-.8057;2.838,3.1841,.132;-2.3629,2.3984,-2.016;-2.2695,2.3824,-2.9738;-2.6362,1.4923,-1.7829; 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 1977 GEPOL Volume 1276.2759 GEPOL Surface-area 942.5078 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31366271 928.29820591 -1862.61186862 -3144.02158296 1281.40971434 -0.08520388 -1862.82228260 928.50861989 2.00625201 55.999994825624 55.999994825624 111.999989651247 -59.250218615451 -5.082126846555 -64.332345462006 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 -681.7588 -681.5828 -681.5702 -530.9725 -530.8618 -530.5133 -530.4398 -530.3342 -530.3185 -530.2957 -530.2532 -192.2106 -35.6630 -34.3520 -34.3358 -31.3310 -30.8535 -30.5758 -30.5544 -30.3178 -30.0935 -29.9535 -29.8204 -17.6217 -17.1705 -16.5401 -16.4070 -16.2547 -16.1800 -16.0435 -15.9912 -15.9426 -15.7831 -15.2853 -14.9795 -13.4707 -13.2571 -13.1019 -12.9935 -12.8846 -12.6130 -12.5420 -12.4334 -12.1512 -12.1363 -11.8943 -11.8158 -11.5319 -11.3321 -10.5461 -10.4054 -10.2976 -10.2019 -10.1897 -10.1169 -10.0778 2.5911 3.6730 4.3077 4.7522 4.9574 5.0213 6.0768 6.5338 6.9600 7.2944 7.5822 7.8318 8.1398 8.3838 8.6037 9.0250 9.2761 9.6291 10.2692 10.6975 11.7389 12.9351 13.9980 14.9147 21.5877 22.0736 22.6761 23.0598 23.2068 23.4793 23.8478 24.2754 24.7412 25.1184 25.2124 25.7568 25.9839 26.2884 26.5382 26.8011 27.1097 27.4195 28.0465 28.1330 28.2634 28.7472 29.3733 29.8903 29.9896 30.2815 30.5111 30.7790 31.1006 31.1291 31.4983 31.6450 32.2278 32.4964 32.7320 32.9115 33.0609 33.2168 33.3517 33.5956 33.7324 34.0806 34.6062 35.0288 35.4328 35.8265 36.3518 36.7834 36.9298 37.3591 37.6647 37.7499 38.4335 39.6111 41.2641 41.6690 42.0694 45.1494 46.1147 46.1975 47.3202 47.4701 47.6103 47.7638 47.8852 47.9973 48.0385 48.1461 48.1568 48.2698 48.3643 48.4011 48.4936 48.5622 48.6370 48.6608 48.6995 48.8097 48.9998 49.1227 49.1429 49.2941 49.9081 50.5520 51.4019 52.1189 52.1811 52.6584 52.9458 53.2723 53.5721 54.1715 54.7591 55.4406 56.9178 60.7790 65.5994 66.9257 67.0273 67.3931 67.7419 68.3293 68.4253 68.7006 69.6380 70.0073 71.2397 72.5025 73.3112 73.6275 74.0312 74.8937 74.9965 75.5785 77.1217 80.8757 82.7686 88.0497 88.8998 89.1104 270.2763 687.4658 688.8944 689.8291 693.4228 694.0879 695.1184 696.7891 699.1670 890.3394 891.2510 899.1564 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 0.705375 -0.394830 -0.394104 -0.409865 -0.820329 0.525180 0.521552 0.466606 0.463445 -0.937531 0.470206 -0.906931 0.473636 0.468035 0.474410 -0.903602 0.462563 -0.901562 0.473498 -0.860954 0.483196 0.476185 -0.899412 0.468657 0.466446 -0.899994 0.465020 0.465107 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 4.2946 9.3948 9.3941 9.4099 8.8203 0.4748 0.4784 0.5334 0.5366 8.9375 0.5298 8.9069 0.5264 0.5320 0.5256 8.9036 0.5374 8.9016 0.5265 8.8610 0.5168 0.5238 8.8994 0.5313 0.5336 8.9000 0.5350 0.5349 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 0.7054 -0.3948 -0.3941 -0.4099 -0.8203 0.5252 0.5216 0.4666 0.4634 -0.9375 0.4702 -0.9069 0.4736 0.4680 0.4744 -0.9036 0.4626 -0.9016 0.4735 -0.8610 0.4832 0.4762 -0.8994 0.4687 0.4664 -0.9000 0.4650 0.4651 3.6620 1.0050 1.0029 0.9971 1.8086 0.7443 0.7452 0.8026 0.7788 1.6358 0.8081 1.6602 0.8032 0.8055 0.7606 1.6504 0.7742 1.6883 0.8036 1.7371 0.7518 0.7767 1.6547 0.7984 0.7666 1.6525 0.7687 0.8014 3.6620 1.0050 1.0029 0.9971 1.8086 0.7443 0.7452 0.8026 0.7788 1.6358 0.8081 1.6602 0.8032 0.8055 0.7606 1.6504 0.7742 1.6883 0.8036 1.7371 0.7518 0.7767 1.6547 0.7984 0.7666 1.6525 0.7687 0.8014 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9638 0.9692 0.8839 0.7771 0.5103 0.4620 0.2274 0.2796 0.6752 0.1268 0.7487 0.6341 0.6567 0.1727 0.6296 0.7585 0.1723 0.1462 0.7665 0.6361 0.1112 0.1661 0.7513 0.7175 0.1103 0.6865 0.7684 0.7697 0.6897 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 10 15 11 12 11 14 12 22 13 17 15 16 17 18 17 23 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011518315 -934.230219323919 -5.70179 4.29592 -1.40587 20.74234 -19.45337 1.28897 -4.79375 1.87489 -2.91886 3.48678 8.86270 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:.5657,-1.8636,.411;-.4849,-2.4747,1.0823;1.5996,-2.757,.1735;.0969,-1.3504,-.8141;1.1049,-.7678,1.2709;2.0132,-.3856,.9602;.4494,.0525,1.4523;-2.9033,-.1141,.6687;.2262,1.0708,-1.2647;-.3876,1.1665,1.6111;-1.3068,.7994,1.6485;3.3167,.188,.5225;3.1417,1.0585,.083;-.3025,1.5796,.7217;3.6617,-.3835,-.1725;-2.8185,.0184,1.6342;-2.6044,-.8562,1.9755;.086,1.9755,-.9625;-.7672,2.2415,-1.3832;-2.7804,-.237,-1.1182;-3.3881,-.8616,-1.53;-1.907,-.6388,-1.2049;2.7904,2.5677,-.6126;1.8384,2.493,-.8083;2.8346,3.1838,.126;-2.3602,2.3957,-2.0166;-2.2659,2.3764,-2.9747;-2.6363,1.491,-1.7817; 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 928.5613508279 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 1.982e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 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:.5657,-1.8636,.411;-.4849,-2.4747,1.0823;1.5996,-2.757,.1735;.0969,-1.3504,-.8141;1.1049,-.7678,1.2709;2.0132,-.3856,.9602;.4494,.0525,1.4523;-2.9033,-.1141,.6687;.2262,1.0708,-1.2647;-.3876,1.1665,1.6111;-1.3068,.7994,1.6485;3.3167,.188,.5225;3.1417,1.0585,.083;-.3025,1.5796,.7217;3.6617,-.3835,-.1725;-2.8185,.0184,1.6342;-2.6044,-.8562,1.9755;.086,1.9755,-.9625;-.7672,2.2415,-1.3832;-2.7804,-.237,-1.1182;-3.3881,-.8616,-1.53;-1.907,-.6388,-1.2049;2.7904,2.5677,-.6126;1.8384,2.493,-.8083;2.8346,3.1838,.126;-2.3602,2.3957,-2.0166;-2.2659,2.3764,-2.9747;-2.6363,1.491,-1.7817; 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 1977 GEPOL Volume 1275.9819 GEPOL Surface-area 941.8954 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31378813 928.56135083 -1862.87513896 -3144.52946480 1281.65432584 -0.08519627 -1862.82499152 928.51120339 2.00624934 55.999996771917 55.999996771917 111.999993543834 -59.250406973416 -5.082246079068 -64.332653052484 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 -681.7616 -681.5874 -681.5699 -530.9823 -530.8646 -530.5091 -530.4435 -530.3340 -530.3147 -530.2978 -530.2541 -192.2128 -35.6651 -34.3522 -34.3396 -31.3369 -30.8532 -30.5776 -30.5550 -30.3188 -30.0925 -29.9510 -29.8216 -17.6256 -17.1746 -16.5425 -16.4042 -16.2562 -16.1819 -16.0425 -15.9891 -15.9419 -15.7763 -15.2874 -14.9808 -13.4705 -13.2678 -13.1018 -12.9950 -12.8879 -12.6152 -12.5455 -12.4372 -12.1523 -12.1362 -11.8959 -11.8145 -11.5337 -11.3365 -10.5463 -10.4061 -10.2981 -10.2015 -10.1896 -10.1150 -10.0788 2.5908 3.6764 4.3062 4.7542 4.9574 5.0228 6.0750 6.5387 6.9612 7.2928 7.5915 7.8404 8.1449 8.3873 8.6071 9.0289 9.2944 9.6390 10.2669 10.6972 11.7366 12.9319 13.9995 14.9134 21.5865 22.0778 22.6580 23.0575 23.2092 23.4727 23.8430 24.2659 24.7394 25.1149 25.2127 25.7567 25.9686 26.2872 26.5287 26.8016 27.1066 27.4261 28.0520 28.1453 28.2733 28.7477 29.3787 29.8930 29.9805 30.3020 30.5266 30.7907 31.1057 31.1314 31.4984 31.6473 32.2367 32.4976 32.7333 32.9177 33.0638 33.2273 33.3553 33.5965 33.7435 34.0817 34.6155 35.0298 35.4440 35.8347 36.3546 36.7949 36.9308 37.3585 37.6874 37.7575 38.4330 39.6208 41.2649 41.6722 42.0734 45.1462 46.1126 46.1870 47.3261 47.4757 47.6090 47.7652 47.8803 47.9963 48.0364 48.1403 48.1574 48.2699 48.3661 48.4027 48.4937 48.5650 48.6349 48.6655 48.7000 48.8172 48.9989 49.1196 49.1475 49.2930 49.9062 50.5587 51.4016 52.1148 52.1816 52.6531 52.9449 53.2652 53.5697 54.1657 54.7607 55.4345 56.9192 60.7768 65.5999 66.9168 67.0313 67.3797 67.7938 68.3188 68.4363 68.7159 69.6424 70.0085 71.2663 72.4912 73.3380 73.6516 74.0127 74.9169 75.0187 75.6013 77.1136 80.8726 82.7652 88.0500 88.8955 89.1102 270.2754 687.4684 688.9096 689.8533 693.4440 694.0970 695.1483 696.7935 699.1593 890.3358 891.2496 899.1534 -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 0.705437 -0.394580 -0.394210 -0.409874 -0.820128 0.525191 0.521574 0.466592 0.463466 -0.937636 0.470137 -0.907011 0.473648 0.468026 0.474319 -0.903518 0.462564 -0.901592 0.473588 -0.860992 0.483315 0.476235 -0.899764 0.468792 0.466369 -0.900156 0.465043 0.465165 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 4.2946 9.3946 9.3942 9.4099 8.8201 0.4748 0.4784 0.5334 0.5365 8.9376 0.5299 8.9070 0.5264 0.5320 0.5257 8.9035 0.5374 8.9016 0.5264 8.8610 0.5167 0.5238 8.8998 0.5312 0.5336 8.9002 0.5350 0.5348 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 0.7054 -0.3946 -0.3942 -0.4099 -0.8201 0.5252 0.5216 0.4666 0.4635 -0.9376 0.4701 -0.9070 0.4736 0.4680 0.4743 -0.9035 0.4626 -0.9016 0.4736 -0.8610 0.4833 0.4762 -0.8998 0.4688 0.4664 -0.9002 0.4650 0.4652 3.6619 1.0054 1.0027 0.9972 1.8090 0.7443 0.7452 0.8026 0.7788 1.6355 0.8082 1.6601 0.8032 0.8055 0.7607 1.6506 0.7743 1.6887 0.8035 1.7373 0.7518 0.7767 1.6543 0.7983 0.7667 1.6524 0.7687 0.8014 3.6619 1.0054 1.0027 0.9972 1.8090 0.7443 0.7452 0.8026 0.7788 1.6355 0.8082 1.6601 0.8032 0.8055 0.7607 1.6506 0.7743 1.6887 0.8035 1.7373 0.7518 0.7767 1.6543 0.7983 0.7667 1.6524 0.7687 0.8014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9641 0.9690 0.8837 0.7770 0.5105 0.4623 0.2274 0.2793 0.6754 0.1267 0.7486 0.6341 0.6567 0.1728 0.6295 0.7586 0.1724 0.1462 0.7664 0.6357 0.1119 0.1664 0.7512 0.7172 0.1109 0.6857 0.7685 0.7697 0.6891 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 10 15 11 12 11 14 12 22 13 17 15 16 17 18 17 23 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011528292 -934.230219980885 -5.69983 4.29040 -1.40943 20.73646 -19.44962 1.28685 -4.78140 1.86235 -2.91905 3.48759 8.86476 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:.5657,-1.8636,.411;-.4849,-2.4747,1.0823;1.5996,-2.757,.1735;.0969,-1.3504,-.8141;1.1049,-.7678,1.2709;2.0132,-.3856,.9602;.4494,.0525,1.4523;-2.9033,-.1141,.6687;.2262,1.0708,-1.2647;-.3876,1.1665,1.6111;-1.3068,.7994,1.6485;3.3167,.188,.5225;3.1417,1.0585,.083;-.3025,1.5796,.7217;3.6617,-.3835,-.1725;-2.8185,.0184,1.6342;-2.6044,-.8562,1.9755;.086,1.9755,-.9625;-.7672,2.2415,-1.3832;-2.7804,-.237,-1.1182;-3.3881,-.8616,-1.53;-1.907,-.6388,-1.2049;2.7904,2.5677,-.6126;1.8384,2.493,-.8083;2.8346,3.1838,.126;-2.3602,2.3957,-2.0166;-2.2659,2.3764,-2.9747;-2.6363,1.491,-1.7817; 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 928.5613508279 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 1.982e-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 0.028 sec Total time needed 0.045 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:.5657,-1.8636,.411;-.4849,-2.4747,1.0823;1.5996,-2.757,.1735;.0969,-1.3504,-.8141;1.1049,-.7678,1.2709;2.0132,-.3856,.9602;.4494,.0525,1.4523;-2.9033,-.1141,.6687;.2262,1.0708,-1.2647;-.3876,1.1665,1.6111;-1.3068,.7994,1.6485;3.3167,.188,.5225;3.1417,1.0585,.083;-.3025,1.5796,.7217;3.6617,-.3835,-.1725;-2.8185,.0184,1.6342;-2.6044,-.8562,1.9755;.086,1.9755,-.9625;-.7672,2.2415,-1.3832;-2.7804,-.237,-1.1182;-3.3881,-.8616,-1.53;-1.907,-.6388,-1.2049;2.7904,2.5677,-.6126;1.8384,2.493,-.8083;2.8346,3.1838,.126;-2.3602,2.3957,-2.0166;-2.2659,2.3764,-2.9747;-2.6363,1.491,-1.7817; 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 1977 GEPOL Volume 1275.9819 GEPOL Surface-area 941.8954 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31377569 928.56135083 -1862.87512652 -3144.52836566 1281.65323915 -0.08519534 -1862.82442888 928.51065319 2.00624993 55.999996775173 55.999996775173 111.999993550346 -59.250458112962 -5.082245657824 -64.332703770785 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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-10.1141 -10.0789 2.5907 3.6762 4.3059 4.7541 4.9572 5.0224 6.0751 6.5385 6.9609 7.2933 7.5915 7.8408 8.1451 8.3871 8.6072 9.0289 9.2946 9.6394 10.2680 10.6977 11.7372 12.9319 13.9993 14.9133 21.5870 22.0784 22.6580 23.0572 23.2091 23.4728 23.8438 24.2660 24.7393 25.1153 25.2133 25.7568 25.9688 26.2871 26.5292 26.8016 27.1064 27.4260 28.0522 28.1450 28.2731 28.7480 29.3791 29.8932 29.9809 30.3019 30.5262 30.7906 31.1056 31.1310 31.4983 31.6475 32.2367 32.4976 32.7332 32.9181 33.0642 33.2269 33.3556 33.5965 33.7438 34.0817 34.6155 35.0296 35.4437 35.8347 36.3546 36.7948 36.9312 37.3584 37.6873 37.7577 38.4334 39.6209 41.2653 41.6728 42.0738 45.1466 46.1126 46.1872 47.3262 47.4756 47.6097 47.7647 47.8807 47.9964 48.0361 48.1400 48.1577 48.2699 48.3668 48.4025 48.4941 48.5655 48.6351 48.6654 48.7006 48.8178 48.9988 49.1205 49.1473 49.2931 49.9074 50.5592 51.4018 52.1148 52.1818 52.6539 52.9445 53.2653 53.5702 54.1660 54.7611 55.4344 56.9195 60.7775 65.5991 66.9167 67.0314 67.3797 67.7939 68.3180 68.4365 68.7160 69.6424 70.0086 71.2675 72.4906 73.3383 73.6515 74.0121 74.9170 75.0187 75.6022 77.1151 80.8743 82.7662 88.0500 88.8951 89.1102 270.2749 687.4680 688.9087 689.8545 693.4449 694.0959 695.1485 696.7954 699.1656 890.3367 891.2492 899.1539 -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 0.705417 -0.394495 -0.394248 -0.409884 -0.820039 0.525170 0.521557 0.466609 0.463465 -0.937635 0.470097 -0.907010 0.473623 0.468066 0.474310 -0.903503 0.462550 -0.901728 0.473693 -0.861083 0.483339 0.476314 -0.899883 0.468937 0.466328 -0.900246 0.464965 0.465314 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 4.2946 9.3945 9.3942 9.4099 8.8200 0.4748 0.4784 0.5334 0.5365 8.9376 0.5299 8.9070 0.5264 0.5319 0.5257 8.9035 0.5375 8.9017 0.5263 8.8611 0.5167 0.5237 8.8999 0.5311 0.5337 8.9002 0.5350 0.5347 5.0000 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