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:1.6118,.9869,.374;.8931,2.045,.9354;2.9648,1.1125,.6631;1.1296,-.2264,.8687;1.4495,1.0627,-1.1106;.4538,1.0801,-1.4869;1.9498,.3144,-1.6177;-.5894,-1.627,2.2369;.16,-2.4506,-1.5861;-1.9336,-2.0408,-2.5513;2.5958,-.8264,-2.3256;2.0662,-1.608,-2.0162;-.8283,1.0491,-2.0587;-1.0318,.0903,-2.1349;3.4709,-.9447,-1.9392;-1.4637,1.3731,-1.3717;1.0576,-2.8149,-1.4297;1.1748,-2.7555,-.4761;-1.4609,-1.3548,2.5458;-1.3399,-.4132,2.8049;-1.3688,-1.6361,-1.8844;-1.9342,-1.5288,-1.0825;-2.5725,1.6763,-.1062;-2.7489,.7358,.1062;-2.0203,1.9919,.6162;-2.8245,-1.04,.2896;-3.704,-1.4194,.3883;-2.3478,-1.2132,1.1425;-1.0873,1.2793,3.1517;-.5199,1.301,3.9316;-.5111,1.566,2.4316; 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 1082.3995072179 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 1.958e-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 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.6118,.9869,.374;.8931,2.045,.9354;2.9648,1.1125,.6631;1.1296,-.2264,.8687;1.4495,1.0627,-1.1106;.4538,1.0801,-1.4869;1.9498,.3144,-1.6177;-.5894,-1.627,2.2369;.16,-2.4506,-1.5861;-1.9336,-2.0408,-2.5513;2.5958,-.8264,-2.3256;2.0662,-1.608,-2.0162;-.8283,1.0491,-2.0587;-1.0318,.0903,-2.1349;3.4709,-.9447,-1.9392;-1.4637,1.3731,-1.3717;1.0576,-2.8149,-1.4297;1.1748,-2.7555,-.4761;-1.4609,-1.3548,2.5458;-1.3399,-.4132,2.8049;-1.3688,-1.6361,-1.8844;-1.9342,-1.5288,-1.0825;-2.5725,1.6763,-.1062;-2.7489,.7358,.1062;-2.0203,1.9919,.6162;-2.8245,-1.04,.2896;-3.704,-1.4194,.3883;-2.3478,-1.2132,1.1425;-1.0873,1.2793,3.1517;-.5199,1.301,3.9316;-.5111,1.566,2.4316; 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 2195 GEPOL Volume 1388.6910 GEPOL Surface-area 1036.4489 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60480295 1082.39950722 -2093.00431017 -3557.14237441 1464.13806424 -0.08591980 -2014.92300433 1004.31820138 2.00625957 61.000034156742 61.000034156742 122.000068313484 -64.262805628820 -5.530835858992 -69.793641487812 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 -681.7737 -681.5961 -681.5427 -530.9829 -530.5199 -530.5066 -530.4953 -530.4413 -530.3435 -530.2218 -530.2071 -530.2040 -192.2127 -35.6725 -34.4050 -34.2845 -31.3401 -30.7366 -30.5482 -30.5393 -30.3179 -30.2122 -29.9543 -29.9004 -29.7386 -17.6472 -17.1478 -16.4045 -16.2655 -16.2185 -16.1821 -16.1071 -15.9911 -15.9796 -15.9141 -15.9094 -15.2745 -14.9985 -13.5297 -13.4277 -13.0235 -12.9825 -12.8722 -12.6668 -12.5970 -12.4935 -12.3225 -12.0964 -12.0440 -11.9504 -11.6039 -11.5236 -11.2925 -10.4239 -10.3618 -10.2853 -10.2383 -10.1940 -10.1007 -10.0747 -10.0415 2.5508 3.4379 4.0361 4.3039 4.8534 5.2066 5.6969 6.2709 6.3936 7.2483 7.5105 7.7082 7.9346 8.1748 8.5291 8.6497 9.2121 9.3771 9.5986 9.9420 10.2737 10.5892 11.6605 12.9065 13.9048 14.9893 21.4622 22.2352 22.4780 22.8573 23.0827 23.2770 23.9504 23.9804 24.3371 24.7902 24.8035 25.1156 25.3690 25.7673 26.1022 26.5760 26.6115 27.0179 27.0515 27.2547 27.8727 28.0590 28.3386 28.4437 29.0529 29.4987 30.0054 30.1589 30.6153 30.8449 31.0230 31.2055 31.4470 31.6776 31.8676 32.0771 32.2075 32.4508 32.5502 32.6149 32.8262 33.1347 33.5599 33.8633 34.1341 34.3915 34.7558 34.9572 35.4558 35.9857 36.2471 36.4801 36.5882 37.1734 37.5785 37.6329 38.1317 38.4669 39.1260 41.1866 41.4387 42.5422 45.1907 46.0947 46.3825 47.4434 47.4935 47.6009 47.8529 47.9416 48.0086 48.0618 48.1566 48.1762 48.2572 48.3160 48.3522 48.3772 48.4170 48.5235 48.5892 48.6485 48.6932 48.7945 48.8052 48.9804 49.0874 49.2450 49.2932 50.0363 50.3230 50.8174 51.3317 51.7911 52.1609 52.3146 52.7523 53.2493 53.6151 53.9006 53.9883 54.9009 55.3143 56.7546 60.7991 66.0116 66.6717 67.3364 67.9643 68.2499 68.5936 69.1204 69.2357 69.6446 69.8768 69.9654 70.7987 73.1492 74.0580 74.0902 74.4392 74.5469 75.2784 75.5878 75.9014 76.9543 80.8504 82.5528 87.8434 88.9008 89.2228 270.2578 687.2597 689.1083 689.8896 693.1258 693.8979 695.2397 695.8550 696.9442 699.0219 890.4218 891.1426 899.0992 -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 0.698821 -0.402565 -0.393489 -0.403036 -0.819596 0.527301 0.523451 0.458613 0.469735 0.474616 -0.905610 0.474253 -0.938510 0.469003 0.473500 0.469057 -0.908506 0.461250 -0.910670 0.464287 -0.892407 0.481563 -0.909321 0.464520 0.462185 -0.898203 0.473765 0.477880 -0.886073 0.470712 0.473477 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 4.3012 9.4026 9.3935 9.4030 8.8196 0.4727 0.4765 0.5414 0.5303 0.5254 8.9056 0.5257 8.9385 0.5310 0.5265 0.5309 8.9085 0.5388 8.9107 0.5357 8.8924 0.5184 8.9093 0.5355 0.5378 8.8982 0.5262 0.5221 8.8861 0.5293 0.5265 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 0.6988 -0.4026 -0.3935 -0.4030 -0.8196 0.5273 0.5235 0.4586 0.4697 0.4746 -0.9056 0.4743 -0.9385 0.4690 0.4735 0.4691 -0.9085 0.4612 -0.9107 0.4643 -0.8924 0.4816 -0.9093 0.4645 0.4622 -0.8982 0.4738 0.4779 -0.8861 0.4707 0.4735 3.6742 1.0007 1.0052 0.9997 1.8108 0.7382 0.7458 0.7799 0.8012 0.7597 1.6646 0.8019 1.6334 0.8044 0.7613 0.8090 1.6443 0.7747 1.6399 0.8095 1.7073 0.7890 1.6419 0.8070 0.7770 1.6978 0.7605 0.7967 1.6663 0.7634 0.7822 3.6742 1.0007 1.0052 0.9997 1.8108 0.7382 0.7458 0.7799 0.8012 0.7597 1.6646 0.8019 1.6334 0.8044 0.7613 0.8090 1.6443 0.7747 1.6399 0.8095 1.7073 0.7890 1.6419 0.8070 0.7770 1.6978 0.7605 0.7967 1.6663 0.7634 0.7822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9024 0.9747 0.9392 0.7781 0.4635 0.5107 0.2709 0.2299 0.7667 0.6661 0.1350 0.7581 0.6243 0.7599 0.1759 0.6603 0.6367 0.1414 0.1714 0.7682 0.6593 0.1801 0.1499 0.6340 0.1500 0.6706 0.7636 0.1337 0.7587 0.6144 0.7646 0.7164 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 20 15 22 16 17 18 19 18 27 19 28 20 21 21 25 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.013016835 -1010.513670156430 -17.31888 15.30861 -2.01027 -11.58358 8.91612 -2.66746 -5.14016 5.85045 0.71029 3.41483 8.67981 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:1.6163,.987,.3736;.8994,2.0474,.9352;2.9693,1.1111,.6599;1.1338,-.225,.8695;1.4505,1.0619,-1.1105;.4546,1.0811,-1.487;1.9501,.3133,-1.6179;-.5905,-1.6284,2.2355;.1601,-2.4517,-1.5874;-1.9335,-2.0388,-2.5525;2.5956,-.8272,-2.3255;2.066,-1.6085,-2.0153;-.8269,1.0501,-2.0582;-1.0306,.0912,-2.1345;3.4708,-.9451,-1.9395;-1.4634,1.3742,-1.3721;1.0578,-2.8155,-1.4302;1.1738,-2.7587,-.4762;-1.4604,-1.3555,2.5451;-1.3372,-.4148,2.8043;-1.3691,-1.6353,-1.8847;-1.9347,-1.5292,-1.083;-2.5787,1.6755,-.1112;-2.7539,.7353,.1027;-2.0317,1.9931,.614;-2.8256,-1.0408,.2903;-3.7043,-1.421,.391;-2.3472,-1.2137,1.1428;-1.0861,1.2779,3.1551;-.5236,1.3037,3.9362;-.5097,1.571,2.4392; 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 1081.9700457608 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 1.960e-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 0.023 sec Total time needed 0.049 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:1.6163,.987,.3736;.8994,2.0474,.9352;2.9693,1.1111,.6599;1.1338,-.225,.8695;1.4505,1.0619,-1.1105;.4546,1.0811,-1.487;1.9501,.3133,-1.6179;-.5905,-1.6284,2.2355;.1601,-2.4517,-1.5874;-1.9335,-2.0388,-2.5525;2.5956,-.8272,-2.3255;2.066,-1.6085,-2.0153;-.8269,1.0501,-2.0582;-1.0306,.0912,-2.1345;3.4708,-.9451,-1.9395;-1.4634,1.3742,-1.3721;1.0578,-2.8155,-1.4302;1.1738,-2.7587,-.4762;-1.4604,-1.3555,2.5451;-1.3372,-.4148,2.8043;-1.3691,-1.6353,-1.8847;-1.9347,-1.5292,-1.083;-2.5787,1.6755,-.1112;-2.7539,.7353,.1027;-2.0317,1.9931,.614;-2.8256,-1.0408,.2903;-3.7043,-1.421,.391;-2.3472,-1.2137,1.1428;-1.0861,1.2779,3.1551;-.5236,1.3037,3.9362;-.5097,1.571,2.4392; 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 2197 GEPOL Volume 1388.7765 GEPOL Surface-area 1037.3359 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60466939 1081.97004576 -2092.57471515 -3556.30410029 1463.72938514 -0.08588756 -2014.93443582 1004.32976643 2.00624785 61.000032365798 61.000032365798 122.000064731596 -64.264253888984 -5.530890675810 -69.795144564794 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-16.1091 -15.9937 -15.9818 -15.9155 -15.9143 -15.2733 -14.9962 -13.5296 -13.4275 -13.0257 -12.9795 -12.8709 -12.6697 -12.5982 -12.4939 -12.3218 -12.0966 -12.0440 -11.9477 -11.6046 -11.5214 -11.2866 -10.4230 -10.3606 -10.2908 -10.2395 -10.1930 -10.1031 -10.0761 -10.0430 2.5533 3.4393 4.0373 4.3063 4.8535 5.2083 5.7001 6.2728 6.3874 7.2468 7.5101 7.7093 7.9359 8.1753 8.5292 8.6520 9.2063 9.3708 9.5948 9.9425 10.2777 10.5891 11.6692 12.9090 13.9148 14.9907 21.4627 22.2333 22.4750 22.8490 23.0819 23.2767 23.9520 23.9803 24.3389 24.7940 24.8049 25.1174 25.3731 25.7679 26.1152 26.5766 26.6153 27.0160 27.0633 27.2540 27.8797 28.0591 28.3391 28.4399 29.0508 29.5023 30.0030 30.1570 30.6100 30.8408 31.0184 31.2000 31.4525 31.6737 31.8673 32.0761 32.2075 32.4496 32.5512 32.6115 32.8260 33.1388 33.5570 33.8640 34.1361 34.3885 34.7550 34.9523 35.4515 35.9778 36.2354 36.4661 36.5799 37.1620 37.5612 37.6116 38.1172 38.4457 39.1242 41.1821 41.4257 42.5487 45.2059 46.0940 46.3867 47.4415 47.4955 47.6019 47.8589 47.9377 48.0074 48.0556 48.1492 48.1723 48.2569 48.3167 48.3524 48.3729 48.4145 48.5195 48.5846 48.6465 48.6888 48.7922 48.8051 48.9840 49.0829 49.2381 49.2914 50.0392 50.3148 50.8022 51.3275 51.7924 52.1584 52.3198 52.7576 53.2544 53.6088 53.8996 53.9797 54.9017 55.3168 56.7581 60.8051 66.0262 66.6664 67.3555 67.9601 68.2476 68.6348 69.1205 69.2326 69.6477 69.8852 69.9714 70.7861 73.1974 74.0554 74.0879 74.4359 74.5595 75.2816 75.5720 75.9094 76.9763 80.8742 82.5545 87.8574 88.9151 89.2083 270.2703 687.2514 689.0951 689.8831 693.1191 693.8806 695.2367 695.8533 696.9424 699.0252 890.4230 891.1490 899.1049 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 0.698347 -0.403367 -0.392985 -0.402688 -0.819697 0.527340 0.523372 0.458675 0.469745 0.474624 -0.905687 0.474326 -0.938487 0.469036 0.473517 0.469128 -0.908431 0.461344 -0.910560 0.464455 -0.892339 0.481489 -0.909179 0.464499 0.462131 -0.898286 0.473661 0.477877 -0.885868 0.470717 0.473290 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 4.3017 9.4034 9.3930 9.4027 8.8197 0.4727 0.4766 0.5413 0.5303 0.5254 8.9057 0.5257 8.9385 0.5310 0.5265 0.5309 8.9084 0.5387 8.9106 0.5355 8.8923 0.5185 8.9092 0.5355 0.5379 8.8983 0.5263 0.5221 8.8859 0.5293 0.5267 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6983 -0.4034 -0.3930 -0.4027 -0.8197 0.5273 0.5234 0.4587 0.4697 0.4746 -0.9057 0.4743 -0.9385 0.4690 0.4735 0.4691 -0.9084 0.4613 -0.9106 0.4645 -0.8923 0.4815 -0.9092 0.4645 0.4621 -0.8983 0.4737 0.4779 -0.8859 0.4707 0.4733 3.6748 0.9994 1.0058 1.0001 1.8106 0.7381 0.7458 0.7798 0.8012 0.7597 1.6645 0.8018 1.6334 0.8043 0.7613 0.8089 1.6444 0.7746 1.6401 0.8093 1.7074 0.7891 1.6420 0.8070 0.7768 1.6976 0.7606 0.7967 1.6664 0.7633 0.7822 3.6748 0.9994 1.0058 1.0001 1.8106 0.7381 0.7458 0.7798 0.8012 0.7597 1.6645 0.8018 1.6334 0.8043 0.7613 0.8089 1.6444 0.7746 1.6401 0.8093 1.7074 0.7891 1.6420 0.8070 0.7768 1.6976 0.7606 0.7967 1.6664 0.7633 0.7822 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9021 0.9753 0.9399 0.7780 0.4633 0.5107 0.2709 0.2299 0.7667 0.6662 0.1349 0.7581 0.6242 0.7599 0.1760 0.6603 0.6368 0.1414 0.1713 0.7682 0.6595 0.1801 0.1495 0.6343 0.1499 0.6708 0.7639 0.1336 0.7588 0.6143 0.7646 0.7174 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 20 15 22 16 17 18 19 18 27 19 28 20 21 21 25 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.013000195 -1010.513689113774 -17.36651 15.34350 -2.02301 -11.58336 8.91917 -2.66419 -5.12846 5.84823 0.71977 3.42178 8.69747 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:1.6163,.987,.3736;.8994,2.0474,.9352;2.9693,1.1111,.6599;1.1338,-.225,.8695;1.4505,1.0619,-1.1105;.4546,1.0811,-1.487;1.9501,.3133,-1.6179;-.5905,-1.6284,2.2355;.1601,-2.4517,-1.5874;-1.9335,-2.0388,-2.5525;2.5956,-.8272,-2.3255;2.066,-1.6085,-2.0153;-.8269,1.0501,-2.0582;-1.0306,.0912,-2.1345;3.4708,-.9451,-1.9395;-1.4634,1.3742,-1.3721;1.0578,-2.8155,-1.4302;1.1738,-2.7587,-.4762;-1.4604,-1.3555,2.5451;-1.3372,-.4148,2.8043;-1.3691,-1.6353,-1.8847;-1.9347,-1.5292,-1.083;-2.5787,1.6755,-.1112;-2.7539,.7353,.1027;-2.0317,1.9931,.614;-2.8256,-1.0408,.2903;-3.7043,-1.421,.391;-2.3472,-1.2137,1.1428;-1.0861,1.2779,3.1551;-.5236,1.3037,3.9362;-.5097,1.571,2.4392; 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 1081.9700457608 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 1.960e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.028 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:1.6163,.987,.3736;.8994,2.0474,.9352;2.9693,1.1111,.6599;1.1338,-.225,.8695;1.4505,1.0619,-1.1105;.4546,1.0811,-1.487;1.9501,.3133,-1.6179;-.5905,-1.6284,2.2355;.1601,-2.4517,-1.5874;-1.9335,-2.0388,-2.5525;2.5956,-.8272,-2.3255;2.066,-1.6085,-2.0153;-.8269,1.0501,-2.0582;-1.0306,.0912,-2.1345;3.4708,-.9451,-1.9395;-1.4634,1.3742,-1.3721;1.0578,-2.8155,-1.4302;1.1738,-2.7587,-.4762;-1.4604,-1.3555,2.5451;-1.3372,-.4148,2.8043;-1.3691,-1.6353,-1.8847;-1.9347,-1.5292,-1.083;-2.5787,1.6755,-.1112;-2.7539,.7353,.1027;-2.0317,1.9931,.614;-2.8256,-1.0408,.2903;-3.7043,-1.421,.391;-2.3472,-1.2137,1.1428;-1.0861,1.2779,3.1551;-.5236,1.3037,3.9362;-.5097,1.571,2.4392; 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 2197 GEPOL Volume 1388.7765 GEPOL Surface-area 1037.3359 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60463952 1081.97004576 -2092.57468528 -3556.30255198 1463.72786670 -0.08588755 -2014.93240588 1004.32776636 2.00624983 61.000032365768 61.000032365768 122.000064731536 -64.264197781742 -5.530888304452 -69.795086086195 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 -681.7684 -681.5932 -681.5421 -530.9736 -530.5080 -530.5066 -530.4950 -530.4408 -530.3472 -530.2234 -530.2052 -530.1963 -192.2059 -35.6688 -34.3987 -34.2868 -31.3352 -30.7373 -30.5558 -30.5422 -30.3221 -30.2131 -29.9605 -29.9012 -29.7415 -17.6439 -17.1442 -16.4043 -16.2672 -16.2167 -16.1857 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