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:.4599,-1.9361,-.0774;-.7568,-1.8385,-.7584;.7464,-3.276,.1511;1.4806,-1.3369,-.8086;.366,-1.2329,1.2434;.879,-.3114,1.3362;-.5845,-1.1123,1.6218;.7511,1.1801,-1.7493;-2.0236,-.2851,-1.9911;-1.9694,-.8723,2.1485;-1.8774,-.5615,3.057;1.5196,.9354,1.5304;.8466,1.6134,1.2967;-2.3011,-.0927,1.6393;2.2274,1.046,.8546;.118,1.8893,-1.9062;-.7408,1.4282,-2.046;-2.3058,.6341,-2.0477;-2.5702,.854,-1.1333;-.3924,2.6275,.6068;-.1754,2.4623,-.3475;-.3535,3.5816,.7331;3.3945,1.3403,-.4202;3.3393,.5409,-.9566;2.9618,2.0139,-.9569;-2.7026,1.2434,.6565;-3.4593,1.7595,.9547;-1.923,1.8433,.7169; 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 941.4351427828 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 2.029e-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 0.018 sec Total time needed 0.032 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:.4599,-1.9361,-.0774;-.7568,-1.8385,-.7584;.7464,-3.276,.1511;1.4806,-1.3369,-.8086;.366,-1.2329,1.2434;.879,-.3114,1.3362;-.5845,-1.1123,1.6218;.7511,1.1801,-1.7493;-2.0236,-.2851,-1.9911;-1.9694,-.8723,2.1485;-1.8774,-.5615,3.057;1.5196,.9354,1.5304;.8466,1.6134,1.2967;-2.3011,-.0927,1.6393;2.2274,1.046,.8546;.118,1.8893,-1.9062;-.7408,1.4282,-2.046;-2.3058,.6341,-2.0477;-2.5702,.854,-1.1333;-.3924,2.6275,.6068;-.1754,2.4623,-.3475;-.3535,3.5816,.7331;3.3945,1.3403,-.4202;3.3393,.5409,-.9566;2.9618,2.0139,-.9569;-2.7026,1.2434,.6565;-3.4593,1.7595,.9547;-1.923,1.8433,.7169; 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 1980 GEPOL Volume 1274.6359 GEPOL Surface-area 944.7233 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31468724 941.43514278 -1875.74983002 -3170.64509350 1294.89526348 -0.09385304 -1862.82132925 928.50664201 2.00625525 56.000067216885 56.000067216885 112.000134433770 -59.250883964780 -5.083065501823 -64.333949466603 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 -681.6364 -681.6066 -681.4581 -530.9724 -530.6069 -530.5563 -530.5359 -530.5298 -530.3494 -530.2018 -530.1923 -192.1779 -35.6155 -34.3452 -34.2311 -31.3212 -30.7635 -30.6712 -30.4749 -30.2487 -30.1648 -29.9617 -29.7637 -17.6078 -17.2167 -16.5995 -16.3354 -16.2459 -16.1583 -16.0836 -15.9872 -15.8730 -15.8159 -15.2256 -14.9824 -13.5625 -13.3655 -12.9665 -12.8227 -12.7763 -12.6537 -12.4866 -12.3018 -12.2922 -12.1013 -11.9084 -11.7515 -11.4530 -11.1596 -10.4604 -10.3866 -10.3579 -10.2801 -10.2333 -10.1436 -10.0011 2.5031 3.4998 4.4147 4.5012 5.0509 5.7859 5.9117 6.1760 6.8207 7.2993 7.5795 7.8080 8.0408 8.6968 8.8599 9.1770 9.4165 9.4835 10.1512 10.4681 11.5630 13.2336 13.8717 14.9601 22.0408 22.4173 22.7393 22.9427 23.1359 23.5315 23.6892 24.0644 24.5980 24.7965 25.5667 25.8641 26.0500 26.1748 26.5091 26.6308 26.9337 27.3704 27.7015 28.1085 28.2318 28.7600 29.1938 29.9377 30.3577 30.3943 30.7345 30.8543 31.3630 31.4519 31.9527 32.1241 32.3119 32.4060 32.6020 32.6808 33.0027 33.3156 33.6098 33.8498 34.1669 34.6767 34.7067 35.0359 35.1437 36.0840 36.4133 36.5605 36.7853 36.9850 37.5661 37.9671 38.7502 39.2811 40.3408 40.7803 41.2995 45.0225 45.6070 45.8482 47.1212 47.3304 47.8572 47.9045 47.9852 48.0392 48.1411 48.2232 48.2667 48.3382 48.3574 48.4174 48.4739 48.5057 48.6541 48.8056 49.0577 49.0897 49.1653 49.3564 49.3804 49.8288 49.9236 50.1014 51.4495 51.7677 51.8007 52.4249 52.7891 53.4698 53.5284 54.3189 54.7151 55.1779 56.0758 60.4473 65.0087 65.9516 66.9432 67.1688 68.5846 68.7916 69.4384 69.9918 70.3300 70.6160 71.1233 72.6211 73.2106 73.8234 74.5629 74.7585 75.1069 75.4901 77.0870 80.8908 82.2967 87.8121 88.7434 88.9129 270.3393 686.9510 688.2787 691.3447 693.1456 694.1130 696.1215 696.6091 699.0957 890.3209 890.7956 898.8743 -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 0.708135 -0.404187 -0.392714 -0.401954 -0.825549 0.526652 0.522600 0.458870 0.455920 -0.903280 0.473680 -0.938233 0.472299 0.478824 0.469222 -0.913021 0.460614 -0.908530 0.460839 -0.894302 0.475406 0.476702 -0.867637 0.470328 0.473781 -0.890632 0.476080 0.480087 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 4.2919 9.4042 9.3927 9.4020 8.8255 0.4733 0.4774 0.5411 0.5441 8.9033 0.5263 8.9382 0.5277 0.5212 0.5308 8.9130 0.5394 8.9085 0.5392 8.8943 0.5246 0.5233 8.8676 0.5297 0.5262 8.8906 0.5239 0.5199 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 0.7081 -0.4042 -0.3927 -0.4020 -0.8255 0.5267 0.5226 0.4589 0.4559 -0.9033 0.4737 -0.9382 0.4723 0.4788 0.4692 -0.9130 0.4606 -0.9085 0.4608 -0.8943 0.4754 0.4767 -0.8676 0.4703 0.4738 -0.8906 0.4761 0.4801 3.6575 0.9985 1.0066 0.9967 1.8011 0.7420 0.7493 0.7831 0.7891 1.6691 0.7611 1.6340 0.8015 0.7947 0.8068 1.6339 0.8149 1.6391 0.8090 1.7052 0.7974 0.7587 1.6898 0.7684 0.7620 1.7082 0.7590 0.7892 3.6575 0.9985 1.0066 0.9967 1.8011 0.7420 0.7493 0.7831 0.7891 1.6691 0.7611 1.6340 0.8015 0.7947 0.8068 1.6339 0.8149 1.6391 0.8090 1.7052 0.7974 0.7587 1.6898 0.7684 0.7620 1.7082 0.7590 0.7892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9308 0.9788 0.9341 0.7661 0.4677 0.5110 0.2669 0.2328 0.7594 0.7589 0.7600 0.6388 0.6541 0.6525 0.1443 0.1530 0.1509 0.6564 0.1763 0.1592 0.6856 0.1232 0.6165 0.7563 0.1477 0.7567 0.7580 0.7570 0.6365 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011697760 -934.231453052087 -6.23150 4.91141 -1.32009 23.73569 -18.96354 4.77215 4.00439 -2.65247 1.35192 5.13261 13.04607 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:.4638,-1.9361,-.0777;-.7498,-1.8412,-.763;.7518,-3.2749,.1566;1.4867,-1.3382,-.8072;.3637,-1.229,1.2407;.8758,-.3067,1.3348;-.5878,-1.1093,1.6162;.7509,1.1847,-1.7527;-2.0259,-.2845,-1.9876;-1.972,-.8734,2.145;-1.882,-.5685,3.0548;1.5209,.938,1.5334;.8495,1.6167,1.2966;-2.303,-.0907,1.6412;2.229,1.0463,.8572;.1146,1.8912,-1.9071;-.7425,1.427,-2.0455;-2.3085,.6339,-2.0458;-2.571,.8549,-1.1313;-.3916,2.6268,.6069;-.1768,2.4616,-.3476;-.3519,3.5807,.733;3.3954,1.3352,-.4212;3.3378,.5369,-.9568;2.9618,2.0075,-.9577;-2.7032,1.2443,.6579;-3.4586,1.7612,.9571;-1.9228,1.8429,.7175; 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 941.3149148877 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 2.033e-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:.4638,-1.9361,-.0777;-.7498,-1.8412,-.763;.7518,-3.2749,.1566;1.4867,-1.3382,-.8072;.3637,-1.229,1.2407;.8758,-.3067,1.3348;-.5878,-1.1093,1.6162;.7509,1.1847,-1.7527;-2.0259,-.2845,-1.9876;-1.972,-.8734,2.145;-1.882,-.5685,3.0548;1.5209,.938,1.5334;.8495,1.6167,1.2966;-2.303,-.0907,1.6412;2.229,1.0463,.8572;.1146,1.8912,-1.9071;-.7425,1.427,-2.0455;-2.3085,.6339,-2.0458;-2.571,.8549,-1.1313;-.3916,2.6268,.6069;-.1768,2.4616,-.3476;-.3519,3.5807,.733;3.3954,1.3352,-.4212;3.3378,.5369,-.9568;2.9618,2.0075,-.9577;-2.7032,1.2443,.6579;-3.4586,1.7612,.9571;-1.9228,1.8429,.7175; 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 1979 GEPOL Volume 1274.6815 GEPOL Surface-area 944.9629 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31467306 941.31491489 -1875.62958795 -3170.39043298 1294.76084503 -0.09404741 -1862.83266507 928.51799201 2.00624294 56.000067932910 56.000067932910 112.000135865819 -59.252212552381 -5.083154293923 -64.335366846304 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 -681.6306 -681.6122 -681.4545 -530.9702 -530.6084 -530.5575 -530.5374 -530.5316 -530.3487 -530.2055 -530.1920 -192.1770 -35.6157 -34.3444 -34.2320 -31.3202 -30.7674 -30.6804 -30.4853 -30.2534 -30.1711 -29.9645 -29.7684 -17.6082 -17.2140 -16.6024 -16.3395 -16.2472 -16.1626 -16.0844 -15.9898 -15.8757 -15.8167 -15.2266 -14.9815 -13.5622 -13.3676 -12.9695 -12.8238 -12.7770 -12.6572 -12.4917 -12.3047 -12.2943 -12.1031 -11.9084 -11.7546 -11.4530 -11.1548 -10.4636 -10.3904 -10.3610 -10.2816 -10.2343 -10.1459 -10.0040 2.5027 3.5021 4.4182 4.5044 5.0547 5.7876 5.9214 6.1786 6.8201 7.3028 7.5814 7.8107 8.0471 8.7024 8.8590 9.1812 9.4151 9.4880 10.1540 10.4682 11.5625 13.2428 13.8674 14.9623 22.0438 22.4189 22.7402 22.9404 23.1428 23.5233 23.6899 24.0680 24.5981 24.8036 25.5699 25.8715 26.0565 26.1729 26.5144 26.6369 26.9411 27.3776 27.7080 28.1049 28.2338 28.7585 29.1931 29.9390 30.3665 30.3933 30.7408 30.8540 31.3632 31.4488 31.9561 32.1292 32.3177 32.4097 32.6173 32.6835 33.0000 33.3144 33.6145 33.8564 34.1709 34.6789 34.7060 35.0294 35.1473 36.0645 36.4234 36.5701 36.7949 36.9846 37.5637 37.9680 38.7224 39.2785 40.3413 40.7902 41.3024 45.0349 45.6159 45.8399 47.1178 47.3314 47.8545 47.8989 47.9827 48.0351 48.1357 48.2173 48.2639 48.3339 48.3549 48.4175 48.4731 48.5058 48.6518 48.8074 49.0595 49.0855 49.1646 49.3521 49.3802 49.8236 49.9199 50.1077 51.4511 51.7707 51.8023 52.4211 52.7800 53.4741 53.5260 54.3209 54.7042 55.1753 56.0824 60.4430 65.0337 65.9543 66.9470 67.1920 68.6209 68.8053 69.4523 70.0027 70.3304 70.6334 71.1266 72.6501 73.2261 73.8321 74.5800 74.7646 75.1177 75.4729 77.1058 80.8630 82.2913 87.8261 88.7457 88.9028 270.3473 686.9556 688.2878 691.3478 693.1563 694.1184 696.1268 696.6131 699.1008 890.3298 890.7912 898.8800 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 0.707975 -0.403561 -0.392946 -0.402106 -0.825664 0.526405 0.522671 0.459041 0.455880 -0.903353 0.473663 -0.937948 0.472281 0.478914 0.469118 -0.912992 0.460647 -0.908539 0.460864 -0.894332 0.475463 0.476701 -0.867746 0.470163 0.473789 -0.890628 0.476113 0.480128 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 4.2920 9.4036 9.3929 9.4021 8.8257 0.4736 0.4773 0.5410 0.5441 8.9034 0.5263 8.9379 0.5277 0.5211 0.5309 8.9130 0.5394 8.9085 0.5391 8.8943 0.5245 0.5233 8.8677 0.5298 0.5262 8.8906 0.5239 0.5199 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 0.7080 -0.4036 -0.3929 -0.4021 -0.8257 0.5264 0.5227 0.4590 0.4559 -0.9034 0.4737 -0.9379 0.4723 0.4789 0.4691 -0.9130 0.4606 -0.9085 0.4609 -0.8943 0.4755 0.4767 -0.8677 0.4702 0.4738 -0.8906 0.4761 0.4801 3.6577 0.9993 1.0063 0.9964 1.8008 0.7423 0.7493 0.7828 0.7890 1.6690 0.7611 1.6345 0.8015 0.7946 0.8068 1.6339 0.8149 1.6390 0.8090 1.7052 0.7973 0.7587 1.6897 0.7686 0.7620 1.7083 0.7590 0.7891 3.6577 0.9993 1.0063 0.9964 1.8008 0.7423 0.7493 0.7828 0.7890 1.6690 0.7611 1.6345 0.8015 0.7946 0.8068 1.6339 0.8149 1.6390 0.8090 1.7052 0.7973 0.7587 1.6897 0.7686 0.7620 1.7083 0.7590 0.7891 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9318 0.9784 0.9339 0.7660 0.4676 0.5109 0.2672 0.2328 0.7594 0.7590 0.7601 0.6388 0.6539 0.6529 0.1444 0.1531 0.1505 0.6564 0.1764 0.1591 0.6856 0.1232 0.6164 0.7563 0.1476 0.7567 0.7580 0.7570 0.6365 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011694963 -934.231483514126 -6.27796 4.94748 -1.33048 23.74015 -18.96732 4.77283 4.00106 -2.65066 1.35040 5.13553 13.05348 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:.4746,-1.9342,-.0786;-.7316,-1.8451,-.7742;.7649,-3.2712,.1671;1.5036,-1.3397,-.8033;.3614,-1.2195,1.2349;.8769,-.2995,1.3374;-.5914,-1.1012,1.6074;.7451,1.1895,-1.7602;-2.0323,-.285,-1.9777;-1.9781,-.8788,2.1345;-1.8955,-.5787,3.0457;1.5234,.9458,1.5406;.8526,1.6236,1.2977;-2.3136,-.096,1.6352;2.23,1.0497,.8621;.1085,1.8962,-1.9102;-.7494,1.4336,-2.0465;-2.3138,.633,-2.038;-2.5765,.8548,-1.1241;-.3894,2.6259,.6061;-.177,2.4609,-.3489;-.3478,3.5795,.7321;3.3971,1.3211,-.4233;3.3357,.5226,-.956;2.9619,1.9898,-.9623;-2.705,1.2487,.663;-3.4579,1.7675,.9641;-1.9224,1.844,.7228; 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 941.0422888480 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 2.047e-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 0.013 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:.4746,-1.9342,-.0786;-.7316,-1.8451,-.7742;.7649,-3.2712,.1671;1.5036,-1.3397,-.8033;.3614,-1.2195,1.2349;.8769,-.2995,1.3374;-.5914,-1.1012,1.6074;.7451,1.1895,-1.7602;-2.0323,-.285,-1.9777;-1.9781,-.8788,2.1345;-1.8955,-.5787,3.0457;1.5234,.9458,1.5406;.8526,1.6236,1.2977;-2.3136,-.096,1.6352;2.23,1.0497,.8621;.1085,1.8962,-1.9102;-.7494,1.4336,-2.0465;-2.3138,.633,-2.038;-2.5765,.8548,-1.1241;-.3894,2.6259,.6061;-.177,2.4609,-.3489;-.3478,3.5795,.7321;3.3971,1.3211,-.4233;3.3357,.5226,-.956;2.9619,1.9898,-.9623;-2.705,1.2487,.663;-3.4579,1.7675,.9641;-1.9224,1.844,.7228; 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 1980 GEPOL Volume 1275.1827 GEPOL Surface-area 945.5426 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31460536 941.04228885 -1875.35689420 -3169.83072345 1294.47382925 -0.09406486 -1862.83818364 928.52357829 2.00623681 56.000068954011 56.000068954011 112.000137908022 -59.253152583725 -5.083197760527 -64.336350344252 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 -681.6267 -681.6184 -681.4505 -530.9680 -530.5982 -530.5545 -530.5358 -530.5241 -530.3525 -530.2055 -530.1852 -192.1781 -35.6165 -34.3454 -34.2314 -31.3137 -30.7697 -30.6854 -30.4925 -30.2547 -30.1758 -29.9650 -29.7718 -17.6120 -17.2105 -16.6019 -16.3403 -16.2412 -16.1618 -16.0837 -15.9953 -15.8791 -15.8146 -15.2280 -14.9810 -13.5586 -13.3725 -12.9729 -12.8258 -12.7738 -12.6614 -12.4976 -12.3070 -12.2969 -12.1062 -11.9076 -11.7542 -11.4529 -11.1440 -10.4683 -10.3905 -10.3588 -10.2803 -10.2324 -10.1480 -10.0021 2.5035 3.5058 4.4240 4.5087 5.0595 5.7857 5.9357 6.1805 6.8216 7.3042 7.5857 7.8164 8.0493 8.7067 8.8654 9.1801 9.4169 9.4916 10.1535 10.4614 11.5646 13.2563 13.8600 14.9641 22.0308 22.4221 22.7359 22.9325 23.1559 23.5168 23.7002 24.0752 24.5997 24.8124 25.5698 25.8751 26.0442 26.1627 26.5175 26.6456 26.9646 27.3870 27.7175 28.1076 28.2412 28.7580 29.1998 29.9502 30.3723 30.4089 30.7439 30.8427 31.3569 31.4354 31.9549 32.1326 32.3309 32.4170 32.6373 32.6881 32.9878 33.3106 33.6205 33.8697 34.1763 34.6832 34.7119 35.0232 35.1516 36.0422 36.4439 36.6092 36.8090 36.9996 37.5655 37.9587 38.6770 39.2689 40.3272 40.8089 41.2991 45.0463 45.6329 45.8354 47.1186 47.3429 47.8518 47.8944 47.9777 48.0329 48.1310 48.2128 48.2568 48.3269 48.3594 48.4224 48.4724 48.5027 48.6508 48.8161 49.0672 49.0852 49.1603 49.3391 49.3845 49.8057 49.9044 50.1178 51.4588 51.7879 51.8050 52.4132 52.7612 53.4884 53.5394 54.3199 54.6696 55.1684 56.0857 60.4272 65.0637 65.9248 66.9393 67.1908 68.6319 68.8251 69.4489 70.0099 70.3210 70.6301 71.1392 72.6727 73.2312 73.8465 74.6121 74.7713 75.1570 75.4459 77.1443 80.8449 82.2715 87.8413 88.7447 88.8898 270.3565 686.9664 688.3114 691.3499 693.1581 694.1108 696.1165 696.6153 699.0718 890.3456 890.7789 898.8809 -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 0.708280 -0.402074 -0.393582 -0.402594 -0.826094 0.525972 0.522635 0.459476 0.455720 -0.903143 0.473606 -0.937776 0.472318 0.479032 0.468800 -0.912790 0.460723 -0.908540 0.460872 -0.894257 0.475506 0.476673 -0.867683 0.469664 0.473566 -0.890572 0.476158 0.480103 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 4.2917 9.4021 9.3936 9.4026 8.8261 0.4740 0.4774 0.5405 0.5443 8.9031 0.5264 8.9378 0.5277 0.5210 0.5312 8.9128 0.5393 8.9085 0.5391 8.8943 0.5245 0.5233 8.8677 0.5303 0.5264 8.8906 0.5238 0.5199 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 0.7083 -0.4021 -0.3936 -0.4026 -0.8261 0.5260 0.5226 0.4595 0.4557 -0.9031 0.4736 -0.9378 0.4723 0.4790 0.4688 -0.9128 0.4607 -0.9085 0.4609 -0.8943 0.4755 0.4767 -0.8677 0.4697 0.4736 -0.8906 0.4762 0.4801 3.6572 1.0011 1.0054 0.9957 1.7998 0.7429 0.7494 0.7822 0.7890 1.6694 0.7611 1.6351 0.8014 0.7945 0.8070 1.6344 0.8148 1.6389 0.8089 1.7053 0.7974 0.7587 1.6895 0.7694 0.7621 1.7084 0.7589 0.7892 3.6572 1.0011 1.0054 0.9957 1.7998 0.7429 0.7494 0.7822 0.7890 1.6694 0.7611 1.6351 0.8014 0.7945 0.8070 1.6344 0.8148 1.6389 0.8089 1.7053 0.7974 0.7587 1.6895 0.7694 0.7621 1.7084 0.7589 0.7892 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9341 0.9775 0.9330 0.7651 0.4677 0.5106 0.2677 0.2330 0.7594 0.7594 0.7602 0.6390 0.6533 0.6537 0.1451 0.1529 0.1500 0.6568 0.1767 0.1587 0.6856 0.1233 0.6161 0.7564 0.1473 0.7568 0.7583 0.7569 0.6369 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011687005 -934.231499480386 -6.41289 5.03906 -1.37383 23.73113 -18.96555 4.76557 3.99778 -2.65114 1.34663 5.13921 13.06284 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:.4907,-1.9315,-.0795;-.7058,-1.8551,-.7907;.7862,-3.265,.1822;1.5271,-1.3394,-.7971;.3582,-1.2054,1.2262;.8743,-.2871,1.3367;-.5971,-1.0919,1.5937;.7405,1.2001,-1.7726;-2.0403,-.2865,-1.9607;-1.9879,-.8859,2.1164;-1.9143,-.6039,3.0345;1.5269,.9551,1.5494;.8581,1.6332,1.299;-2.3225,-.0938,1.6313;2.2332,1.0516,.8695;.0969,1.9022,-1.9148;-.7585,1.4337,-2.0457;-2.3237,.6305,-2.0278;-2.5842,.8587,-1.1147;-.3856,2.6248,.6057;-.1785,2.4599,-.3505;-.3417,3.5783,.7316;3.3997,1.303,-.4258;3.332,.4999,-.9509;2.962,1.9664,-.9695;-2.7096,1.2574,.6697;-3.4587,1.7797,.9742;-1.9235,1.8481,.7275; 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 940.5575299809 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 2.054e-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:.4907,-1.9315,-.0795;-.7058,-1.8551,-.7907;.7862,-3.265,.1822;1.5271,-1.3394,-.7971;.3582,-1.2054,1.2262;.8743,-.2871,1.3367;-.5971,-1.0919,1.5937;.7405,1.2001,-1.7726;-2.0403,-.2865,-1.9607;-1.9879,-.8859,2.1164;-1.9143,-.6039,3.0345;1.5269,.9551,1.5494;.8581,1.6332,1.299;-2.3225,-.0938,1.6313;2.2332,1.0516,.8695;.0969,1.9022,-1.9148;-.7585,1.4337,-2.0457;-2.3237,.6305,-2.0278;-2.5842,.8587,-1.1147;-.3856,2.6248,.6057;-.1785,2.4599,-.3505;-.3417,3.5783,.7316;3.3997,1.303,-.4258;3.332,.4999,-.9509;2.962,1.9664,-.9695;-2.7096,1.2574,.6697;-3.4587,1.7797,.9742;-1.9235,1.8481,.7275; 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 1982 GEPOL Volume 1276.0752 GEPOL Surface-area 946.3267 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31452346 940.55752998 -1874.87205344 -3168.84935631 1293.97730287 -0.09435217 -1862.83765528 928.52313183 2.00623721 56.000070093098 56.000070093098 112.000140186196 -59.252980736611 -5.083132869957 -64.336113606567 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 -681.6273 -681.6239 -681.4455 -530.9648 -530.5988 -530.5589 -530.5381 -530.5287 -530.3526 -530.2110 -530.1852 -192.1821 -35.6163 -34.3479 -34.2274 -31.3085 -30.7713 -30.6840 -30.4937 -30.2542 -30.1782 -29.9625 -29.7738 -17.6158 -17.2121 -16.6015 -16.3371 -16.2355 -16.1572 -16.0807 -15.9974 -15.8810 -15.8117 -15.2275 -14.9808 -13.5495 -13.3748 -12.9751 -12.8268 -12.7711 -12.6634 -12.5010 -12.3118 -12.2952 -12.1090 -11.9079 -11.7564 -11.4526 -11.1312 -10.4735 -10.3904 -10.3602 -10.2803 -10.2317 -10.1507 -10.0038 2.4987 3.5012 4.4252 4.5053 5.0574 5.7679 5.9601 6.1781 6.8198 7.3049 7.5887 7.8214 8.0510 8.7101 8.8584 9.1753 9.4143 9.4966 10.1537 10.4589 11.5642 13.2612 13.8530 14.9591 22.0284 22.4298 22.7348 22.9231 23.1800 23.4979 23.7001 24.0869 24.6044 24.8242 25.5609 25.8795 26.0331 26.1519 26.5144 26.6463 26.9765 27.4006 27.7179 28.0860 28.2331 28.7511 29.1979 29.9597 30.3696 30.4380 30.7445 30.8234 31.3431 31.4215 31.9532 32.1340 32.3399 32.4208 32.6579 32.6966 32.9691 33.2969 33.6229 33.8875 34.1883 34.6888 34.7153 35.0075 35.1603 35.9813 36.4506 36.6644 36.8186 37.0551 37.5738 37.9361 38.6026 39.2600 40.3137 40.8505 41.3090 45.0483 45.6371 45.8400 47.1102 47.3565 47.8548 47.8936 47.9790 48.0337 48.1241 48.2099 48.2525 48.3227 48.3654 48.4258 48.4732 48.5066 48.6503 48.8242 49.0701 49.0879 49.1590 49.3255 49.3947 49.7925 49.8954 50.1243 51.4722 51.7865 51.8094 52.4015 52.7365 53.5017 53.5413 54.3179 54.6270 55.1620 56.0895 60.4064 65.0589 65.8843 66.9178 67.2001 68.6419 68.8253 69.4387 70.0058 70.3083 70.6265 71.1363 72.6592 73.2232 73.8350 74.5987 74.7695 75.1549 75.4238 77.1920 80.8460 82.2426 87.8355 88.7354 88.8825 270.3583 686.9677 688.3264 691.3447 693.1636 694.1058 696.1060 696.6209 699.0594 890.3513 890.7626 898.8686 -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 0.709002 -0.400917 -0.394265 -0.403047 -0.826546 0.525508 0.522619 0.460023 0.455605 -0.903255 0.473645 -0.937545 0.472425 0.479174 0.468411 -0.912598 0.460759 -0.908621 0.460953 -0.894206 0.475584 0.476656 -0.868045 0.469125 0.473493 -0.890441 0.476357 0.480149 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 4.2910 9.4009 9.3943 9.4030 8.8265 0.4745 0.4774 0.5400 0.5444 8.9033 0.5264 8.9375 0.5276 0.5208 0.5316 8.9126 0.5392 8.9086 0.5390 8.8942 0.5244 0.5233 8.8680 0.5309 0.5265 8.8904 0.5236 0.5199 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 0.7090 -0.4009 -0.3943 -0.4030 -0.8265 0.5255 0.5226 0.4600 0.4556 -0.9033 0.4736 -0.9375 0.4724 0.4792 0.4684 -0.9126 0.4608 -0.9086 0.4610 -0.8942 0.4756 0.4767 -0.8680 0.4691 0.4735 -0.8904 0.4764 0.4801 3.6561 1.0025 1.0044 0.9952 1.7984 0.7436 0.7495 0.7813 0.7890 1.6692 0.7611 1.6357 0.8013 0.7942 0.8073 1.6347 0.8148 1.6386 0.8088 1.7055 0.7974 0.7586 1.6888 0.7704 0.7621 1.7087 0.7588 0.7892 3.6561 1.0025 1.0044 0.9952 1.7984 0.7436 0.7495 0.7813 0.7890 1.6692 0.7611 1.6357 0.8013 0.7942 0.8073 1.6347 0.8148 1.6386 0.8088 1.7055 0.7974 0.7586 1.6888 0.7704 0.7621 1.7087 0.7588 0.7892 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9360 0.9764 0.9319 0.7644 0.4675 0.5102 0.2686 0.2332 0.7595 0.7598 0.7602 0.6387 0.6525 0.6547 0.1459 0.1530 0.1494 0.6570 0.1770 0.1584 0.6855 0.1234 0.6158 0.7564 0.1469 0.7566 0.7585 0.7568 0.6372 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011675284 -934.231496540704 -6.59926 5.18095 -1.41831 23.71841 -18.96382 4.75459 4.00073 -2.64647 1.35427 5.14313 13.07279 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:.4947,-1.929,-.08;-.7013,-1.856,-.793;.7916,-3.2616,.1833;1.5313,-1.3356,-.796;.3585,-1.202,1.2242;.8744,-.2844,1.3362;-.5975,-1.0911,1.5904;.7393,1.2019,-1.7761;-2.0407,-.2894,-1.9548;-1.99,-.8881,2.1095;-1.9192,-.612,3.03;1.5273,.9572,1.5499;.8587,1.6353,1.299;-2.3234,-.0932,1.6276;2.2348,1.0525,.8716;.0936,1.9027,-1.9157;-.7611,1.4323,-2.0446;-2.3252,.6275,-2.0239;-2.5859,.858,-1.1114;-.3845,2.6252,.6057;-.1791,2.4599,-.3511;-.3403,3.5789,.731;3.4005,1.2988,-.426;3.3297,.4913,-.9453;2.9627,1.9601,-.9724;-2.7113,1.2618,.6721;-3.4595,1.7851,.9776;-1.9243,1.8512,.7291; 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 940.6615711926 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 2.050e-02 Time for diagonalization 0.010 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 0.023 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:.4947,-1.929,-.08;-.7013,-1.856,-.793;.7916,-3.2616,.1833;1.5313,-1.3356,-.796;.3585,-1.202,1.2242;.8744,-.2844,1.3362;-.5975,-1.0911,1.5904;.7393,1.2019,-1.7761;-2.0407,-.2894,-1.9548;-1.99,-.8881,2.1095;-1.9192,-.612,3.03;1.5273,.9572,1.5499;.8587,1.6353,1.299;-2.3234,-.0932,1.6276;2.2348,1.0525,.8716;.0936,1.9027,-1.9157;-.7611,1.4323,-2.0446;-2.3252,.6275,-2.0239;-2.5859,.858,-1.1114;-.3845,2.6252,.6057;-.1791,2.4599,-.3511;-.3403,3.5789,.731;3.4005,1.2988,-.426;3.3297,.4913,-.9453;2.9627,1.9601,-.9724;-2.7113,1.2618,.6721;-3.4595,1.7851,.9776;-1.9243,1.8512,.7291; 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 1984 GEPOL Volume 1276.1741 GEPOL Surface-area 945.9560 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31450451 940.66157119 -1874.97607571 -3169.05677141 1294.08069570 -0.09420708 -1862.83361440 928.51910989 2.00624155 56.000070244407 56.000070244407 112.000140488814 -59.252785557066 -5.083153279874 -64.335938836939 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 -681.6343 -681.6226 -681.4468 -530.9742 -530.5880 -530.5653 -530.5371 -530.5144 -530.3399 -530.2080 -530.1824 -192.1827 -35.6183 -34.3508 -34.2285 -31.3120 -30.7706 -30.6757 -30.4860 -30.2509 -30.1745 -29.9586 -29.7710 -17.6205 -17.2222 -16.6011 -16.3347 -16.2360 -16.1541 -16.0788 -15.9969 -15.8798 -15.8111 -15.2291 -14.9839 -13.5451 -13.3740 -12.9735 -12.8269 -12.7706 -12.6603 -12.4964 -12.3106 -12.2917 -12.1103 -11.9094 -11.7547 -11.4540 -11.1312 -10.4728 -10.3857 -10.3578 -10.2777 -10.2295 -10.1491 -10.0023 2.4989 3.4993 4.4271 4.5037 5.0557 5.7609 5.9671 6.1803 6.8191 7.3050 7.5933 7.8251 8.0534 8.7095 8.8581 9.1762 9.4169 9.5008 10.1584 10.4593 11.5722 13.2578 13.8590 14.9581 22.0309 22.4341 22.7358 22.9225 23.1881 23.4999 23.6970 24.0904 24.6065 24.8248 25.5589 25.8794 26.0264 26.1500 26.5094 26.6429 26.9773 27.3988 27.7108 28.0733 28.2278 28.7480 29.1966 29.9631 30.3654 30.4467 30.7418 30.8148 31.3356 31.4256 31.9518 32.1312 32.3398 32.4202 32.6594 32.6967 32.9655 33.2940 33.6252 33.8935 34.1993 34.6922 34.7210 35.0049 35.1605 35.9723 36.4509 36.6817 36.8199 37.0954 37.5789 37.9364 38.5969 39.2602 40.3244 40.8630 41.3157 45.0551 45.6246 45.8463 47.1114 47.3664 47.8624 47.8971 47.9840 48.0395 48.1265 48.2145 48.2547 48.3258 48.3693 48.4266 48.4742 48.5115 48.6531 48.8268 49.0705 49.0924 49.1607 49.3266 49.4023 49.7973 49.8997 50.1268 51.4784 51.7899 51.8128 52.4014 52.7366 53.5102 53.5443 54.3155 54.6297 55.1587 56.0926 60.4195 65.0439 65.8824 66.9226 67.1985 68.6366 68.8232 69.4360 70.0011 70.3115 70.6294 71.1428 72.6465 73.2158 73.8265 74.5955 74.7662 75.1490 75.4414 77.2091 80.8844 82.2503 87.8371 88.7270 88.8925 270.3686 686.9704 688.3393 691.3502 693.1657 694.1060 696.1058 696.6310 699.0595 890.3445 890.7664 898.8681 -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 0.708858 -0.401097 -0.394056 -0.402936 -0.826467 0.525530 0.522704 0.460052 0.455607 -0.903178 0.473586 -0.937507 0.472422 0.479177 0.468273 -0.912578 0.460769 -0.908613 0.460933 -0.894193 0.475584 0.476658 -0.868093 0.468968 0.473499 -0.890502 0.476437 0.480164 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 4.2911 9.4011 9.3941 9.4029 8.8265 0.4745 0.4773 0.5399 0.5444 8.9032 0.5264 8.9375 0.5276 0.5208 0.5317 8.9126 0.5392 8.9086 0.5391 8.8942 0.5244 0.5233 8.8681 0.5310 0.5265 8.8905 0.5236 0.5198 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 0.7089 -0.4011 -0.3941 -0.4029 -0.8265 0.5255 0.5227 0.4601 0.4556 -0.9032 0.4736 -0.9375 0.4724 0.4792 0.4683 -0.9126 0.4608 -0.9086 0.4609 -0.8942 0.4756 0.4767 -0.8681 0.4690 0.4735 -0.8905 0.4764 0.4802 3.6563 1.0022 1.0047 0.9954 1.7983 0.7436 0.7494 0.7812 0.7891 1.6693 0.7611 1.6356 0.8013 0.7942 0.8074 1.6348 0.8148 1.6386 0.8089 1.7056 0.7974 0.7586 1.6887 0.7707 0.7622 1.7086 0.7587 0.7891 3.6563 1.0022 1.0047 0.9954 1.7983 0.7436 0.7494 0.7812 0.7891 1.6693 0.7611 1.6356 0.8013 0.7942 0.8074 1.6348 0.8148 1.6386 0.8089 1.7056 0.7974 0.7586 1.6887 0.7707 0.7622 1.7086 0.7587 0.7891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9356 0.9767 0.9317 0.7647 0.4674 0.5100 0.2687 0.2333 0.7595 0.7596 0.7603 0.6387 0.6523 0.6548 0.1460 0.1530 0.1494 0.6570 0.1771 0.1584 0.6855 0.1234 0.6157 0.7564 0.1469 0.7564 0.7585 0.7567 0.6373 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011677177 -934.231413370921 -6.63780 5.21253 -1.42527 23.69289 -18.94953 4.74336 4.00796 -2.64650 1.36146 5.13658 13.05614 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:.4892,-1.924,-.0803;-.7156,-1.846,-.7826;.7837,-3.2581,.1689;1.5187,-1.3246,-.7997;.3631,-1.2065,1.2279;.8762,-.2885,1.3346;-.593,-1.0988,1.5952;.7401,1.195,-1.7697;-2.033,-.2968,-1.9557;-1.9857,-.8872,2.1095;-1.9093,-.6052,3.0278;1.5249,.9531,1.5429;.8551,1.6312,1.2982;-2.3176,-.0953,1.6199;2.2352,1.0505,.8686;.0961,1.8966,-1.9136;-.7588,1.4257,-2.043;-2.3196,.6205,-2.0226;-2.5817,.8514,-1.1102;-.3858,2.6277,.6055;-.1784,2.4611,-.351;-.3435,3.5819,.7298;3.3991,1.3021,-.4224;3.3306,.4926,-.9418;2.9649,1.9687,-.9664;-2.7122,1.2653,.6725;-3.4624,1.7877,.9761;-1.9265,1.857,.7285; 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 941.5873942974 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 2.028e-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 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4892,-1.924,-.0803;-.7156,-1.846,-.7826;.7837,-3.2581,.1689;1.5187,-1.3246,-.7997;.3631,-1.2065,1.2279;.8762,-.2885,1.3346;-.593,-1.0988,1.5952;.7401,1.195,-1.7697;-2.033,-.2968,-1.9557;-1.9857,-.8872,2.1095;-1.9093,-.6052,3.0278;1.5249,.9531,1.5429;.8551,1.6312,1.2982;-2.3176,-.0953,1.6199;2.2352,1.0505,.8686;.0961,1.8966,-1.9136;-.7588,1.4257,-2.043;-2.3196,.6205,-2.0226;-2.5817,.8514,-1.1102;-.3858,2.6277,.6055;-.1784,2.4611,-.351;-.3435,3.5819,.7298;3.3991,1.3021,-.4224;3.3306,.4926,-.9418;2.9649,1.9687,-.9664;-2.7122,1.2653,.6725;-3.4624,1.7877,.9761;-1.9265,1.857,.7285; 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 1980 GEPOL Volume 1275.3734 GEPOL Surface-area 943.8659 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31488284 941.58739430 -1875.90227713 -3170.92761020 1295.02533307 -0.09362680 -1862.83215219 928.51726935 2.00624395 56.000071582375 56.000071582375 112.000143164750 -59.252349896169 -5.083305132778 -64.335655028947 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 -681.6420 -681.6106 -681.4556 -530.9665 -530.6007 -530.5589 -530.5377 -530.5298 -530.3383 -530.2071 -530.1880 -192.1781 -35.6223 -34.3533 -34.2337 -31.3257 -30.7649 -30.6693 -30.4758 -30.2466 -30.1693 -29.9578 -29.7648 -17.6225 -17.2438 -16.5985 -16.3446 -16.2499 -16.1630 -16.0851 -15.9950 -15.8783 -15.8138 -15.2325 -14.9893 -13.5484 -13.3710 -12.9686 -12.8271 -12.7742 -12.6560 -12.4858 -12.3053 -12.2898 -12.1088 -11.9108 -11.7495 -11.4558 -11.1410 -10.4685 -10.3853 -10.3587 -10.2751 -10.2303 -10.1474 -10.0001 2.5031 3.4969 4.4301 4.5008 5.0508 5.7655 5.9525 6.1857 6.8214 7.3061 7.6012 7.8260 8.0562 8.7052 8.8626 9.1808 9.4227 9.5022 10.1727 10.4682 11.6021 13.2431 13.8871 14.9652 22.0403 22.4330 22.7379 22.9269 23.1851 23.5268 23.6806 24.0811 24.6029 24.8070 25.5643 25.8668 26.0098 26.1514 26.4930 26.6255 26.9625 27.3759 27.6900 28.0564 28.2178 28.7411 29.1962 29.9606 30.3639 30.4445 30.7375 30.8039 31.3291 31.4417 31.9474 32.1153 32.3264 32.4124 32.6319 32.6855 32.9783 33.2968 33.6353 33.8837 34.2147 34.6966 34.7415 35.0163 35.1543 36.0121 36.4499 36.6687 36.8253 37.0971 37.5881 37.9704 38.6720 39.2755 40.3854 40.8473 41.3215 45.0656 45.5934 45.8683 47.1212 47.3672 47.8705 47.9066 47.9894 48.0458 48.1379 48.2261 48.2626 48.3312 48.3648 48.4198 48.4735 48.5136 48.6577 48.8197 49.0686 49.0992 49.1642 49.3418 49.4139 49.8184 49.9206 50.1194 51.4893 51.8042 51.8070 52.4092 52.7604 53.5081 53.5645 54.3091 54.6885 55.1622 56.1031 60.4927 64.9999 65.9245 66.9615 67.1896 68.5994 68.8166 69.4323 69.9875 70.3394 70.6455 71.1712 72.6167 73.1951 73.8041 74.5943 74.7699 75.1241 75.5273 77.2029 80.9978 82.3173 87.8393 88.7224 88.9333 270.3973 686.9700 688.3237 691.3564 693.1631 694.1066 696.1060 696.6361 699.1005 890.3215 890.8047 898.8841 -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 0.707183 -0.403224 -0.392444 -0.402128 -0.825203 0.526176 0.523003 0.459694 0.455761 -0.903364 0.473777 -0.938390 0.472550 0.479122 0.468725 -0.912825 0.460738 -0.908810 0.460912 -0.894172 0.475499 0.476639 -0.868196 0.469367 0.473704 -0.890602 0.476422 0.480085 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 4.2928 9.4032 9.3924 9.4021 8.8252 0.4738 0.4770 0.5403 0.5442 8.9034 0.5262 8.9384 0.5275 0.5209 0.5313 8.9128 0.5393 8.9088 0.5391 8.8942 0.5245 0.5234 8.8682 0.5306 0.5263 8.8906 0.5236 0.5199 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 0.7072 -0.4032 -0.3924 -0.4021 -0.8252 0.5262 0.5230 0.4597 0.4558 -0.9034 0.4738 -0.9384 0.4725 0.4791 0.4687 -0.9128 0.4607 -0.9088 0.4609 -0.8942 0.4755 0.4766 -0.8682 0.4694 0.4737 -0.8906 0.4764 0.4801 3.6584 0.9994 1.0068 0.9966 1.8000 0.7429 0.7491 0.7818 0.7894 1.6693 0.7610 1.6342 0.8014 0.7944 0.8072 1.6345 0.8148 1.6386 0.8089 1.7056 0.7974 0.7587 1.6888 0.7705 0.7621 1.7083 0.7588 0.7892 3.6584 0.9994 1.0068 0.9966 1.8000 0.7429 0.7491 0.7818 0.7894 1.6693 0.7610 1.6342 0.8014 0.7944 0.8072 1.6345 0.8148 1.6386 0.8089 1.7056 0.7974 0.7587 1.6888 0.7705 0.7621 1.7083 0.7588 0.7892 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9316 0.9790 0.9322 0.7674 0.4671 0.5098 0.2684 0.2333 0.7595 0.7587 0.7600 0.6386 0.6524 0.6535 0.1458 0.1529 0.1503 0.6565 0.1770 0.1589 0.6856 0.1232 0.6159 0.7564 0.1470 0.7559 0.7581 0.7567 0.6372 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011697947 -934.231503361092 -6.54568 5.15679 -1.38888 23.63202 -18.89951 4.73251 4.02320 -2.65507 1.36813 5.11835 13.00980 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:.4927,-1.9242,-.0809;-.7085,-1.8486,-.7888;.7881,-3.2576,.1739;1.5253,-1.3272,-.7985;.3613,-1.2029,1.2254;.8758,-.2853,1.3351;-.5954,-1.0947,1.5909;.7389,1.1974,-1.7724;-2.0351,-.2968,-1.9505;-1.9884,-.8884,2.1056;-1.9146,-.6118,3.0259;1.5262,.9561,1.5457;.857,1.6341,1.298;-2.3207,-.0936,1.6216;2.2354,1.0508,.8694;.0937,1.8983,-1.9144;-.761,1.4268,-2.0427;-2.3215,.6199,-2.0203;-2.5834,.8529,-1.1086;-.3854,2.6275,.6053;-.1792,2.4609,-.3513;-.342,3.5815,.7296;3.4004,1.2976,-.423;3.3311,.4894,-.9429;2.9647,1.9629,-.9669;-2.7129,1.2663,.6736;-3.462,1.7893,.9782;-1.9262,1.8566,.7299; 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 941.3596378034 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 2.037e-02 Time for diagonalization 0.010 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 0.021 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:.4927,-1.9242,-.0809;-.7085,-1.8486,-.7888;.7881,-3.2576,.1739;1.5253,-1.3272,-.7985;.3613,-1.2029,1.2254;.8758,-.2853,1.3351;-.5954,-1.0947,1.5909;.7389,1.1974,-1.7724;-2.0351,-.2968,-1.9505;-1.9884,-.8884,2.1056;-1.9146,-.6118,3.0259;1.5262,.9561,1.5457;.857,1.6341,1.298;-2.3207,-.0936,1.6216;2.2354,1.0508,.8694;.0937,1.8983,-1.9144;-.761,1.4268,-2.0427;-2.3215,.6199,-2.0203;-2.5834,.8529,-1.1086;-.3854,2.6275,.6053;-.1792,2.4609,-.3513;-.342,3.5815,.7296;3.4004,1.2976,-.423;3.3311,.4894,-.9429;2.9647,1.9629,-.9669;-2.7129,1.2663,.6736;-3.462,1.7893,.9782;-1.9262,1.8566,.7299; 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 1983 GEPOL Volume 1275.6216 GEPOL Surface-area 944.3165 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31484884 941.35963780 -1875.67448664 -3170.46427933 1294.78979269 -0.09384001 -1862.83296589 928.51811705 2.00624299 56.000072538536 56.000072538536 112.000145077072 -59.252410576959 -5.083271588149 -64.335682165108 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6323 -681.6200 -681.4477 -530.9570 -530.6149 -530.5651 -530.5437 -530.5288 -530.3259 -530.2102 -530.1919 -192.1731 -35.6182 -34.3492 -34.2305 -31.3171 -30.7684 -30.6770 -30.4860 -30.2501 -30.1728 -29.9560 -29.7683 -17.6176 -17.2342 -16.6013 -16.3433 -16.2473 -16.1678 -16.0851 -15.9971 -15.8792 -15.8131 -15.2290 -14.9848 -13.5450 -13.3734 -12.9694 -12.8259 -12.7731 -12.6592 -12.4913 -12.3063 -12.2912 -12.1079 -11.9085 -11.7509 -11.4538 -11.1348 -10.4720 -10.3907 -10.3606 -10.2774 -10.2268 -10.1494 -10.0025 2.5012 3.4967 4.4318 4.5004 5.0514 5.7631 5.9587 6.1833 6.8221 7.3069 7.6007 7.8281 8.0560 8.7079 8.8631 9.1799 9.4216 9.5032 10.1719 10.4664 11.5977 13.2515 13.8783 14.9636 22.0376 22.4333 22.7378 22.9245 23.1898 23.5173 23.6835 24.0840 24.6054 24.8114 25.5621 25.8698 26.0124 26.1485 26.4958 26.6298 26.9703 27.3844 27.6943 28.0564 28.2203 28.7407 29.1981 29.9648 30.3654 30.4496 30.7380 30.8066 31.3264 31.4324 31.9463 32.1211 32.3319 32.4168 32.6440 32.6867 32.9724 33.2919 33.6374 33.8870 34.2147 34.6983 34.7387 35.0120 35.1579 35.9941 36.4529 36.6771 36.8265 37.1059 37.5866 37.9643 38.6517 39.2714 40.3859 40.8583 41.3214 45.0578 45.6095 45.8639 47.1177 47.3660 47.8698 47.9004 47.9880 48.0454 48.1324 48.2207 48.2580 48.3283 48.3614 48.4205 48.4732 48.5114 48.6560 48.8216 49.0697 49.0936 49.1636 49.3339 49.4106 49.8113 49.9137 50.1231 51.4854 51.8033 51.8113 52.4047 52.7514 53.5128 53.5575 54.3093 54.6692 55.1606 56.1018 60.4752 65.0144 65.9059 66.9457 67.1918 68.6134 68.8204 69.4329 69.9925 70.3316 70.6475 71.1699 72.6290 73.2021 73.8133 74.5923 74.7699 75.1321 75.5043 77.2141 80.9625 82.3015 87.8343 88.7265 88.9192 270.3923 686.9696 688.3229 691.3550 693.1637 694.1075 696.1038 696.6432 699.0974 890.3255 890.7950 898.8761 -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 0.707819 -0.402998 -0.392804 -0.402345 -0.825547 0.526079 0.523006 0.459806 0.455773 -0.903336 0.473746 -0.938135 0.472502 0.479172 0.468676 -0.912801 0.460772 -0.908905 0.460920 -0.894251 0.475545 0.476657 -0.868372 0.469295 0.473776 -0.890612 0.476446 0.480117 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 4.2922 9.4030 9.3928 9.4023 8.8255 0.4739 0.4770 0.5402 0.5442 8.9033 0.5263 8.9381 0.5275 0.5208 0.5313 8.9128 0.5392 8.9089 0.5391 8.8943 0.5245 0.5233 8.8684 0.5307 0.5262 8.8906 0.5236 0.5199 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 0.7078 -0.4030 -0.3928 -0.4023 -0.8255 0.5261 0.5230 0.4598 0.4558 -0.9033 0.4737 -0.9381 0.4725 0.4792 0.4687 -0.9128 0.4608 -0.9089 0.4609 -0.8943 0.4755 0.4767 -0.8684 0.4693 0.4738 -0.8906 0.4764 0.4801 3.6575 0.9997 1.0063 0.9964 1.7995 0.7431 0.7490 0.7816 0.7894 1.6693 0.7610 1.6347 0.8014 0.7943 0.8072 1.6345 0.8147 1.6385 0.8089 1.7055 0.7974 0.7586 1.6885 0.7705 0.7620 1.7084 0.7587 0.7891 3.6575 0.9997 1.0063 0.9964 1.7995 0.7431 0.7490 0.7816 0.7894 1.6693 0.7610 1.6347 0.8014 0.7943 0.8072 1.6345 0.8147 1.6385 0.8089 1.7055 0.7974 0.7586 1.6885 0.7705 0.7620 1.7084 0.7587 0.7891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9319 0.9785 0.9320 0.7670 0.4669 0.5097 0.2686 0.2334 0.7595 0.7587 0.7600 0.6386 0.6524 0.6538 0.1458 0.1530 0.1501 0.6566 0.1770 0.1588 0.6856 0.1232 0.6158 0.7564 0.1470 0.7559 0.7581 0.7566 0.6372 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011693376 -934.231537262816 -6.59309 5.19064 -1.40245 23.64089 -18.90591 4.73498 4.02786 -2.65645 1.37141 5.12520 13.02721 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:.491,-1.9238,-.0827;-.712,-1.8488,-.7872;.7904,-3.2575,.1687;1.52,-1.3242,-.8035;.3619,-1.2038,1.225;.8755,-.2844,1.3345;-.5944,-1.0948,1.5919;.7401,1.1988,-1.7722;-2.0329,-.2972,-1.9473;-1.9885,-.8884,2.1052;-1.917,-.6116,3.0255;1.5262,.9573,1.5467;.8577,1.6359,1.298;-2.3204,-.0933,1.6223;2.2365,1.0545,.8714;.093,1.898,-1.9142;-.7607,1.4246,-2.0408;-2.3213,.6182,-2.0193;-2.5838,.8516,-1.1081;-.386,2.6285,.6048;-.1805,2.461,-.3516;-.3425,3.5825,.7281;3.4031,1.2979,-.4221;3.3302,.4873,-.9366;2.9678,1.9591,-.9707;-2.7122,1.2655,.6735;-3.4614,1.7878,.9782;-1.9261,1.8565,.7289; 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 941.3396795679 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 2.044e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.025 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:.491,-1.9238,-.0827;-.712,-1.8488,-.7872;.7904,-3.2575,.1687;1.52,-1.3242,-.8035;.3619,-1.2038,1.225;.8755,-.2844,1.3345;-.5944,-1.0948,1.5919;.7401,1.1988,-1.7722;-2.0329,-.2972,-1.9473;-1.9885,-.8884,2.1052;-1.917,-.6116,3.0255;1.5262,.9573,1.5467;.8577,1.6359,1.298;-2.3204,-.0933,1.6223;2.2365,1.0545,.8714;.093,1.898,-1.9142;-.7607,1.4246,-2.0408;-2.3213,.6182,-2.0193;-2.5838,.8516,-1.1081;-.386,2.6285,.6048;-.1805,2.461,-.3516;-.3425,3.5825,.7281;3.4031,1.2979,-.4221;3.3302,.4873,-.9366;2.9678,1.9591,-.9707;-2.7122,1.2655,.6735;-3.4614,1.7878,.9782;-1.9261,1.8565,.7289; 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 1983 GEPOL Volume 1275.6172 GEPOL Surface-area 944.0799 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31484421 941.33967957 -1875.65452378 -3170.41241956 1294.75789579 -0.09387771 -1862.83292954 928.51808533 2.00624302 56.000071896505 56.000071896505 112.000143793010 -59.252422807198 -5.083235992351 -64.335658799549 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 -681.6379 -681.6181 -681.4519 -530.9649 -530.5993 -530.5597 -530.5368 -530.5324 -530.3515 -530.2072 -530.1886 -192.1808 -35.6190 -34.3497 -34.2312 -31.3148 -30.7694 -30.6804 -30.4888 -30.2528 -30.1749 -29.9615 -29.7698 -17.6179 -17.2253 -16.6027 -16.3415 -16.2463 -16.1628 -16.0830 -15.9973 -15.8805 -15.8143 -15.2300 -14.9852 -13.5516 -13.3735 -12.9710 -12.8270 -12.7759 -12.6613 -12.4963 -12.3095 -12.2921 -12.1086 -11.9097 -11.7528 -11.4553 -11.1368 -10.4725 -10.3901 -10.3614 -10.2787 -10.2332 -10.1482 -10.0035 2.5019 3.4985 4.4357 4.5013 5.0542 5.7603 5.9675 6.1814 6.8214 7.3058 7.6016 7.8320 8.0569 8.7116 8.8629 9.1832 9.4169 9.5032 10.1596 10.4599 11.5877 13.2445 13.8654 14.9562 22.0430 22.4341 22.7378 22.9249 23.1894 23.5108 23.6866 24.0867 24.6022 24.8172 25.5639 25.8736 26.0185 26.1478 26.5008 26.6358 26.9793 27.3869 27.6989 28.0618 28.2270 28.7436 29.1960 29.9610 30.3618 30.4466 30.7412 30.8105 31.3212 31.4431 31.9435 32.1194 32.3329 32.4189 32.6438 32.6868 32.9741 33.2849 33.6345 33.8900 34.2121 34.6995 34.7320 35.0111 35.1580 35.9843 36.4605 36.6854 36.8188 37.1335 37.5793 37.9725 38.6613 39.2812 40.4121 40.8522 41.3205 45.0434 45.6200 45.8596 47.1204 47.3675 47.8671 47.8972 47.9864 48.0402 48.1300 48.2180 48.2579 48.3263 48.3635 48.4205 48.4726 48.5101 48.6576 48.8207 49.0694 49.0935 49.1678 49.3334 49.4051 49.8014 49.9034 50.1142 51.4643 51.7955 51.8086 52.4013 52.7401 53.5108 53.5501 54.3087 54.6600 55.1501 56.1002 60.4612 65.0331 65.8855 66.9348 67.2093 68.6262 68.8280 69.4413 70.0017 70.3222 70.6378 71.1506 72.6458 73.2137 73.8265 74.6048 74.7778 75.1428 75.4579 77.1862 80.8860 82.2905 87.8233 88.7328 88.9006 270.3752 686.9791 688.3333 691.3542 693.1739 694.1160 696.1105 696.6236 699.0733 890.3247 890.7804 898.8654 -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 0.708469 -0.402740 -0.393170 -0.402455 -0.825748 0.526024 0.522943 0.459784 0.455687 -0.903338 0.473744 -0.937968 0.472552 0.479141 0.468668 -0.912811 0.460796 -0.908938 0.460915 -0.894243 0.475522 0.476625 -0.868252 0.469078 0.473749 -0.890588 0.476420 0.480132 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 4.2915 9.4027 9.3932 9.4025 8.8257 0.4740 0.4771 0.5402 0.5443 8.9033 0.5263 8.9380 0.5274 0.5209 0.5313 8.9128 0.5392 8.9089 0.5391 8.8942 0.5245 0.5234 8.8683 0.5309 0.5263 8.8906 0.5236 0.5199 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 0.7085 -0.4027 -0.3932 -0.4025 -0.8257 0.5260 0.5229 0.4598 0.4557 -0.9033 0.4737 -0.9380 0.4726 0.4791 0.4687 -0.9128 0.4608 -0.9089 0.4609 -0.8942 0.4755 0.4766 -0.8683 0.4691 0.4737 -0.8906 0.4764 0.4801 3.6567 1.0002 1.0060 0.9962 1.7995 0.7431 0.7491 0.7817 0.7896 1.6693 0.7610 1.6350 0.8013 0.7943 0.8071 1.6345 0.8147 1.6384 0.8089 1.7055 0.7974 0.7587 1.6887 0.7707 0.7620 1.7084 0.7587 0.7892 3.6567 1.0002 1.0059 0.9962 1.7995 0.7431 0.7491 0.7817 0.7896 1.6693 0.7610 1.6350 0.8013 0.7943 0.8071 1.6345 0.8147 1.6384 0.8089 1.7055 0.7974 0.7587 1.6887 0.7707 0.7620 1.7084 0.7587 0.7892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9320 0.9781 0.9317 0.7667 0.4668 0.5098 0.2688 0.2333 0.7595 0.7586 0.7601 0.6386 0.6525 0.6539 0.1458 0.1530 0.1500 0.6565 0.1771 0.1589 0.6856 0.1233 0.6157 0.7564 0.1470 0.7560 0.7582 0.7567 0.6372 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011693934 -934.231543088131 -6.57630 5.17631 -1.39999 23.63391 -18.90120 4.73272 4.05307 -2.67235 1.38073 5.12494 13.02656 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:.491,-1.9238,-.0827;-.712,-1.8488,-.7872;.7904,-3.2575,.1687;1.52,-1.3242,-.8035;.3619,-1.2038,1.225;.8755,-.2844,1.3345;-.5944,-1.0948,1.5919;.7401,1.1988,-1.7722;-2.0329,-.2972,-1.9473;-1.9885,-.8884,2.1052;-1.917,-.6116,3.0255;1.5262,.9573,1.5467;.8577,1.6359,1.298;-2.3204,-.0933,1.6223;2.2365,1.0545,.8714;.093,1.898,-1.9142;-.7607,1.4246,-2.0408;-2.3213,.6182,-2.0193;-2.5838,.8516,-1.1081;-.386,2.6285,.6048;-.1805,2.461,-.3516;-.3425,3.5825,.7281;3.4031,1.2979,-.4221;3.3302,.4873,-.9366;2.9678,1.9591,-.9707;-2.7122,1.2655,.6735;-3.4614,1.7878,.9782;-1.9261,1.8565,.7289; 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 941.3396795679 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 2.044e-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:.491,-1.9238,-.0827;-.712,-1.8488,-.7872;.7904,-3.2575,.1687;1.52,-1.3242,-.8035;.3619,-1.2038,1.225;.8755,-.2844,1.3345;-.5944,-1.0948,1.5919;.7401,1.1988,-1.7722;-2.0329,-.2972,-1.9473;-1.9885,-.8884,2.1052;-1.917,-.6116,3.0255;1.5262,.9573,1.5467;.8577,1.6359,1.298;-2.3204,-.0933,1.6223;2.2365,1.0545,.8714;.093,1.898,-1.9142;-.7607,1.4246,-2.0408;-2.3213,.6182,-2.0193;-2.5838,.8516,-1.1081;-.386,2.6285,.6048;-.1805,2.461,-.3516;-.3425,3.5825,.7281;3.4031,1.2979,-.4221;3.3302,.4873,-.9366;2.9678,1.9591,-.9707;-2.7122,1.2655,.6735;-3.4614,1.7878,.9782;-1.9261,1.8565,.7289; 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 1983 GEPOL Volume 1275.6172 GEPOL Surface-area 944.0799 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31482364 941.33967957 -1875.65450320 -3170.41224325 1294.75774005 -0.09385311 -1862.83289008 928.51806645 2.00624302 56.000071929487 56.000071929487 112.000143858973 -59.252509685968 -5.083239383685 -64.335749069653 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 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68.8284 69.4416 70.0016 70.3207 70.6370 71.1519 72.6458 73.2143 73.8271 74.6058 74.7780 75.1434 75.4595 77.1847 80.8839 82.2882 87.8222 88.7322 88.8993 270.3728 686.9796 688.3323 691.3556 693.1758 694.1157 696.1121 696.6276 699.0709 890.3250 890.7801 898.8654 -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 0.708594 -0.402686 -0.393230 -0.402438 -0.825801 0.525926 0.522923 0.459807 0.455674 -0.903265 0.473706 -0.937782 0.472515 0.479125 0.468591 -0.912835 0.460773 -0.908928 0.460925 -0.894254 0.475540 0.476619 -0.868215 0.469054 0.473707 -0.890611 0.476427 0.480138 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 4.2914 9.4027 9.3932 9.4024 8.8258 0.4741 0.4771 0.5402 0.5443 8.9033 0.5263 8.9378 0.5275 0.5209 0.5314 8.9128 0.5392 8.9089 0.5391 8.8943 0.5245 0.5234 8.8682 0.5309 0.5263 8.8906 0.5236 0.5199 5.0000 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