Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0691,-1.7968,-.835;.2648,-2.8621,-1.6627;-1.1959,-2.103,-.0794;1.0205,-1.5198,.0077;-.3762,-.6137,-1.6835;-1.0468,.1572,-1.2962;.4541,-.163,-2.0723;-1.9186,1.9939,2.2609;2.4678,3.1285,-.6916;1.0528,-.5584,3.1737;1.7225,.543,-2.5783;1.807,1.3059,-1.9581;-1.8769,1.1327,-.8912;-1.5014,1.9825,-1.2423;2.4582,-.0402,-2.3611;-1.806,1.199,.0922;1.6934,2.5692,-.8099;1.5463,2.1063,.0518;-1.502,1.2829,1.7634;-1.727,.4373,2.2308;.7441,-1.4176,3.4835;1.0115,-2.0226,2.7835;-.727,3.3705,-1.8094;.1683,3.1983,-1.4512;-.635,3.2331,-2.7579;-1.9227,-1.0739,2.9264;-.9918,-1.2491,3.1836;-2.06,-1.6282,2.1519;1.2158,1.1481,1.4188;1.2755,.2749,1.0118;.2562,1.2615,1.5896; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1084.4684815716 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.825e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0691,-1.7968,-.835;.2648,-2.8621,-1.6627;-1.1959,-2.103,-.0794;1.0205,-1.5198,.0077;-.3762,-.6137,-1.6835;-1.0468,.1572,-1.2962;.4541,-.163,-2.0723;-1.9186,1.9939,2.2609;2.4678,3.1285,-.6916;1.0528,-.5584,3.1737;1.7225,.543,-2.5783;1.807,1.3059,-1.9581;-1.8769,1.1327,-.8912;-1.5014,1.9825,-1.2423;2.4582,-.0402,-2.3611;-1.806,1.199,.0922;1.6934,2.5692,-.8099;1.5463,2.1063,.0518;-1.502,1.2829,1.7634;-1.727,.4373,2.2308;.7441,-1.4176,3.4835;1.0115,-2.0226,2.7835;-.727,3.3705,-1.8094;.1683,3.1983,-1.4512;-.635,3.2331,-2.7579;-1.9227,-1.0739,2.9264;-.9918,-1.2491,3.1836;-2.06,-1.6282,2.1519;1.2158,1.1481,1.4188;1.2755,.2749,1.0118;.2562,1.2615,1.5896; 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 2188 GEPOL Volume 1384.4794 GEPOL Surface-area 1021.9250 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60702338 1084.46848157 -2095.07550495 -3560.69920477 1465.62369982 -0.08732834 -2014.93475879 1004.32773541 2.00625223 60.999827817247 60.999827817247 121.999655634494 -64.263833473926 -5.532056928656 -69.795890402582 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7298 -681.6513 -681.4727 -530.8744 -530.5280 -530.5121 -530.4772 -530.4767 -530.3819 -530.2876 -530.2360 -530.2179 -192.1768 -35.6497 -34.3857 -34.2629 -31.2726 -30.7215 -30.6454 -30.5312 -30.3693 -30.1916 -30.0058 -29.8767 -29.7852 -17.6100 -17.1661 -16.4578 -16.3688 -16.2667 -16.1744 -16.1443 -16.0818 -16.0005 -15.9391 -15.7922 -15.2543 -14.9969 -13.6052 -13.3837 -13.2534 -12.9850 -12.8520 -12.7894 -12.5135 -12.3205 -12.2521 -12.1266 -12.0483 -11.8690 -11.5622 -11.4864 -11.2284 -10.4041 -10.3849 -10.3169 -10.3025 -10.2163 -10.1619 -10.0968 -10.0631 2.5509 3.5038 4.1720 4.6925 4.7526 5.0500 5.7810 6.0165 6.4468 6.9893 7.5674 7.7809 7.9238 8.2840 8.6132 8.8766 9.1374 9.3054 9.6486 9.9335 10.2547 10.8841 11.8857 13.1411 13.8225 14.8969 21.7376 22.2682 22.5474 23.0181 23.1448 23.4173 23.6119 23.9998 24.2845 24.5812 25.0309 25.2417 25.3348 25.5732 26.0626 26.3155 26.4068 26.7631 27.3419 27.6522 27.7655 28.0112 28.2003 28.5491 29.2108 29.3473 29.9675 30.2125 30.2864 30.5554 30.9791 31.1668 31.3179 31.6537 32.1108 32.3445 32.5575 32.6437 32.7883 32.8572 33.0285 33.5058 33.6229 33.8883 33.9229 34.4379 34.8589 34.9683 35.1983 36.1867 36.6249 36.7132 37.0510 37.1425 37.6002 37.7179 38.5235 39.1870 40.0302 41.0671 41.7407 43.1290 45.1224 45.7668 46.1340 47.3793 47.5505 47.7130 47.8907 47.9237 47.9822 48.0798 48.1922 48.2375 48.2959 48.3101 48.3914 48.4206 48.4999 48.5759 48.6126 48.7204 48.7627 48.8331 49.0042 49.0937 49.1638 49.3767 49.3996 49.5867 50.1996 50.4293 51.5860 52.1967 52.3174 52.7920 52.9401 53.1125 53.3298 53.7942 54.5199 55.0127 55.2439 56.8588 61.0211 65.0397 66.4154 67.1806 68.0522 68.3150 68.4667 68.9708 69.6037 69.6274 70.0127 70.3494 72.1818 72.5068 73.8993 74.2613 74.3806 74.8006 75.1588 75.5892 76.5384 76.9385 81.4442 82.7845 88.1109 88.9185 89.0618 270.4886 687.1062 689.0749 690.4296 692.3165 693.9068 695.2707 696.0224 697.1055 699.3879 890.3003 891.0787 899.1120 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.706638 -0.393386 -0.397575 -0.409220 -0.823354 0.530202 0.518682 0.475618 0.476025 0.458092 -0.905360 0.476710 -0.946064 0.471940 0.472585 0.481223 -0.895231 0.477200 -0.897690 0.477060 -0.873319 0.468756 -0.905708 0.469663 0.463578 -0.909649 0.462587 0.458045 -0.918500 0.462212 0.468240 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2934 9.3934 9.3976 9.4092 8.8234 0.4698 0.4813 0.5244 0.5240 0.5419 8.9054 0.5233 8.9461 0.5281 0.5274 0.5188 8.8952 0.5228 8.8977 0.5229 8.8733 0.5312 8.9057 0.5303 0.5364 8.9096 0.5374 0.5420 8.9185 0.5378 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7066 -0.3934 -0.3976 -0.4092 -0.8234 0.5302 0.5187 0.4756 0.4760 0.4581 -0.9054 0.4767 -0.9461 0.4719 0.4726 0.4812 -0.8952 0.4772 -0.8977 0.4771 -0.8733 0.4688 -0.9057 0.4697 0.4636 -0.9096 0.4626 0.4580 -0.9185 0.4622 0.4682 3.6584 1.0042 1.0034 0.9980 1.8031 0.7307 0.7538 0.7593 0.7591 0.7916 1.6631 0.7965 1.6250 0.8072 0.7628 0.7934 1.7025 0.7965 1.7003 0.7977 1.6766 0.7685 1.6485 0.8007 0.7694 1.6419 0.8101 0.7850 1.6454 0.7947 0.8042 3.6584 1.0042 1.0034 0.9980 1.8031 0.7307 0.7538 0.7593 0.7591 0.7916 1.6631 0.7965 1.6250 0.8072 0.7628 0.7934 1.7025 0.7965 1.7003 0.7977 1.6766 0.7685 1.6485 0.8007 0.7694 1.6419 0.8101 0.7850 1.6454 0.7947 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9766 0.9429 0.8875 0.7873 0.4268 0.5296 0.2977 0.2167 0.7565 0.7566 0.7463 0.6417 0.7603 0.1503 0.6264 0.6386 0.1788 0.1507 0.6253 0.1293 0.1671 0.6148 0.1364 0.1799 0.7609 0.1457 0.6692 0.7706 0.6655 0.7601 0.7242 0.6656 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013454750 -1010.514688167409 1.57682 0.57751 2.15433 22.17000 -18.73222 3.43778 7.15023 -6.63514 0.51510 4.08959 10.39492 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0702,-1.7961,-.8334;.2662,-2.8608,-1.66;-1.1989,-2.1007,-.0793;1.0162,-1.5173,.0141;-.3759,-.6136,-1.6847;-1.0459,.1579,-1.2973;.4541,-.1633,-2.0744;-1.9182,1.9932,2.2601;2.4697,3.1259,-.6908;1.0511,-.5558,3.1749;1.7207,.5452,-2.5824;1.805,1.3072,-1.9614;-1.8772,1.1312,-.8918;-1.5022,1.9816,-1.2416;2.4573,-.0371,-2.3651;-1.8062,1.1967,.0915;1.6942,2.568,-.8088;1.5477,2.1048,.053;-1.5012,1.2818,1.7632;-1.7251,.437,2.2326;.7438,-1.4156,3.4843;1.0123,-2.0197,2.7838;-.7263,3.3694,-1.8081;.169,3.1966,-1.4499;-.6352,3.2312,-2.7566;-1.9245,-1.0758,2.9232;-.9939,-1.2486,3.1846;-2.056,-1.6292,2.1463;1.2176,1.1469,1.4201;1.2762,.274,1.0124;.2582,1.2612,1.5911; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1084.5911482275 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.825e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0702,-1.7961,-.8334;.2662,-2.8608,-1.66;-1.1989,-2.1007,-.0793;1.0162,-1.5173,.0141;-.3759,-.6136,-1.6847;-1.0459,.1579,-1.2973;.4541,-.1633,-2.0744;-1.9182,1.9932,2.2601;2.4697,3.1259,-.6908;1.0511,-.5558,3.1749;1.7207,.5452,-2.5824;1.805,1.3072,-1.9614;-1.8772,1.1312,-.8918;-1.5022,1.9816,-1.2416;2.4573,-.0371,-2.3651;-1.8062,1.1967,.0915;1.6942,2.568,-.8088;1.5477,2.1048,.053;-1.5012,1.2818,1.7632;-1.7251,.437,2.2326;.7438,-1.4156,3.4843;1.0123,-2.0197,2.7838;-.7263,3.3694,-1.8081;.169,3.1966,-1.4499;-.6352,3.2312,-2.7566;-1.9245,-1.0758,2.9232;-.9939,-1.2486,3.1846;-2.056,-1.6292,2.1463;1.2176,1.1469,1.4201;1.2762,.274,1.0124;.2582,1.2612,1.5911; 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 2187 GEPOL Volume 1384.3660 GEPOL Surface-area 1021.4372 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60704851 1084.59114823 -2095.19819673 -3560.93950086 1465.74130413 -0.08726743 -2014.92908896 1004.32204045 2.00625796 60.999825826906 60.999825826906 121.999651653812 -64.263235470467 -5.531992695427 -69.795228165894 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-16.1434 -16.0789 -16.0008 -15.9309 -15.7906 -15.2550 -14.9995 -13.6045 -13.3846 -13.2544 -12.9892 -12.8518 -12.7890 -12.5149 -12.3195 -12.2541 -12.1323 -12.0486 -11.8708 -11.5638 -11.4912 -11.2304 -10.4022 -10.3841 -10.3150 -10.3016 -10.2176 -10.1613 -10.0963 -10.0618 2.5520 3.5031 4.1734 4.6933 4.7522 5.0509 5.7847 6.0157 6.4496 6.9843 7.5647 7.7785 7.9203 8.2857 8.6129 8.8738 9.1340 9.3038 9.6456 9.9322 10.2562 10.8863 11.8742 13.1247 13.8234 14.8836 21.7334 22.2705 22.5489 23.0185 23.1453 23.4166 23.6054 24.0021 24.2838 24.5810 25.0320 25.2409 25.3335 25.5740 26.0623 26.3173 26.4023 26.7644 27.3449 27.6532 27.7667 28.0163 28.2005 28.5522 29.2165 29.3487 29.9654 30.2154 30.2915 30.5565 30.9855 31.1620 31.3250 31.6495 32.1153 32.3507 32.5615 32.6446 32.7889 32.8439 33.0255 33.5040 33.6236 33.8886 33.9158 34.4397 34.8625 34.9581 35.1962 36.1811 36.6434 36.7155 37.0552 37.1492 37.5833 37.7251 38.5295 39.2134 40.0637 41.0758 41.7485 43.1355 45.1109 45.7803 46.0988 47.3834 47.5481 47.7107 47.8887 47.9201 47.9818 48.0812 48.1937 48.2375 48.2991 48.3106 48.3916 48.4225 48.4964 48.5764 48.6098 48.7209 48.7643 48.8245 48.9928 49.0878 49.1650 49.3795 49.4017 49.5812 50.2016 50.4272 51.5780 52.1979 52.3326 52.7995 52.9323 53.1158 53.3361 53.7891 54.5192 55.0082 55.2372 56.8587 60.9909 65.0359 66.4040 67.1818 68.0515 68.2853 68.4535 68.9735 69.5976 69.6346 70.0097 70.3348 72.1741 72.5096 73.9046 74.2496 74.3556 74.7896 75.1456 75.5954 76.5328 76.9401 81.4457 82.7701 88.1106 88.9146 89.0368 270.4703 687.1125 689.0807 690.4336 692.3166 693.8957 695.2686 696.0214 697.0998 699.3953 890.2895 891.0653 899.1016 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.707486 -0.392997 -0.397715 -0.409527 -0.823672 0.530187 0.518636 0.475561 0.475998 0.458002 -0.905300 0.476662 -0.945940 0.471968 0.472587 0.481220 -0.895265 0.477178 -0.897696 0.476970 -0.873385 0.468694 -0.905733 0.469679 0.463577 -0.909577 0.462513 0.458012 -0.918559 0.462218 0.468219 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2925 9.3930 9.3977 9.4095 8.8237 0.4698 0.4814 0.5244 0.5240 0.5420 8.9053 0.5233 8.9459 0.5280 0.5274 0.5188 8.8953 0.5228 8.8977 0.5230 8.8734 0.5313 8.9057 0.5303 0.5364 8.9096 0.5375 0.5420 8.9186 0.5378 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7075 -0.3930 -0.3977 -0.4095 -0.8237 0.5302 0.5186 0.4756 0.4760 0.4580 -0.9053 0.4767 -0.9459 0.4720 0.4726 0.4812 -0.8953 0.4772 -0.8977 0.4770 -0.8734 0.4687 -0.9057 0.4697 0.4636 -0.9096 0.4625 0.4580 -0.9186 0.4622 0.4682 3.6573 1.0048 1.0033 0.9978 1.8027 0.7307 0.7539 0.7593 0.7591 0.7917 1.6632 0.7965 1.6252 0.8071 0.7627 0.7934 1.7024 0.7965 1.7003 0.7978 1.6765 0.7687 1.6485 0.8007 0.7694 1.6421 0.8101 0.7852 1.6454 0.7948 0.8042 3.6573 1.0048 1.0033 0.9978 1.8027 0.7307 0.7539 0.7593 0.7591 0.7917 1.6632 0.7965 1.6252 0.8071 0.7627 0.7934 1.7024 0.7965 1.7003 0.7978 1.6765 0.7687 1.6485 0.8007 0.7694 1.6421 0.8101 0.7852 1.6454 0.7948 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9771 0.9424 0.8867 0.7868 0.4267 0.5297 0.2978 0.2167 0.7565 0.7566 0.7463 0.6419 0.7604 0.1502 0.6264 0.6387 0.1787 0.1507 0.6253 0.1293 0.1672 0.6148 0.1363 0.1801 0.7609 0.1455 0.6692 0.7706 0.6657 0.7599 0.7239 0.6657 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013459245 -1010.514661589667 1.59599 0.56638 2.16237 22.15755 -18.72221 3.43534 7.12833 -6.61958 0.50875 4.09100 10.39849 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0706,-1.7955,-.8323;.2662,-2.8593,-1.659;-1.1988,-2.1,-.0771;1.0155,-1.5165,.0165;-.3763,-.6133,-1.6847;-1.047,.1577,-1.297;.4524,-.1624,-2.0764;-1.9175,1.991,2.2612;2.4706,3.1247,-.6892;1.0506,-.5517,3.176;1.7185,.5472,-2.5865;1.804,1.3082,-1.9646;-1.8776,1.1304,-.8918;-1.5024,1.98,-1.2429;2.4555,-.0348,-2.37;-1.8054,1.1976,.0912;1.6955,2.5664,-.8077;1.5488,2.1035,.0543;-1.4994,1.2812,1.7631;-1.7279,.4346,2.2272;.744,-1.4114,3.4868;1.0127,-2.0161,2.7868;-.7253,3.3677,-1.807;.1698,3.1947,-1.4482;-.6339,3.23,-2.7554;-1.9241,-1.076,2.9219;-.9929,-1.2523,3.1783;-2.0615,-1.6299,2.1461;1.2198,1.1466,1.4222;1.2787,.2735,1.0147;.2604,1.2604,1.5931; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1084.6456022718 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.823e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0706,-1.7955,-.8323;.2662,-2.8593,-1.659;-1.1988,-2.1,-.0771;1.0155,-1.5165,.0165;-.3763,-.6133,-1.6847;-1.047,.1577,-1.297;.4524,-.1624,-2.0764;-1.9175,1.991,2.2612;2.4706,3.1247,-.6892;1.0506,-.5517,3.176;1.7185,.5472,-2.5865;1.804,1.3082,-1.9646;-1.8776,1.1304,-.8918;-1.5024,1.98,-1.2429;2.4555,-.0348,-2.37;-1.8054,1.1976,.0912;1.6955,2.5664,-.8077;1.5488,2.1035,.0543;-1.4994,1.2812,1.7631;-1.7279,.4346,2.2272;.744,-1.4114,3.4868;1.0127,-2.0161,2.7868;-.7253,3.3677,-1.807;.1698,3.1947,-1.4482;-.6339,3.23,-2.7554;-1.9241,-1.076,2.9219;-.9929,-1.2523,3.1783;-2.0615,-1.6299,2.1461;1.2198,1.1466,1.4222;1.2787,.2735,1.0147;.2604,1.2604,1.5931; 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 2187 GEPOL Volume 1384.4288 GEPOL Surface-area 1021.4927 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60707400 1084.64560227 -2095.25267627 -3561.05114612 1465.79846985 -0.08716773 -2014.92849835 1004.32142435 2.00625860 60.999826192506 60.999826192506 121.999652385011 -64.263028046173 -5.531976414920 -69.795004461093 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7251 -681.6511 -681.4875 -530.8737 -530.5253 -530.5101 -530.4785 -530.4752 -530.3858 -530.2894 -530.2363 -530.2255 -192.1863 -35.6487 -34.3774 -34.2771 -31.2715 -30.7190 -30.6450 -30.5301 -30.3685 -30.1929 -30.0048 -29.8773 -29.7852 -17.6084 -17.1652 -16.4512 -16.3672 -16.2658 -16.1708 -16.1417 -16.0766 -16.0018 -15.9337 -15.7899 -15.2540 -14.9996 -13.6046 -13.3859 -13.2555 -12.9907 -12.8502 -12.7871 -12.5152 -12.3235 -12.2551 -12.1344 -12.0478 -11.8716 -11.5644 -11.4916 -11.2310 -10.4030 -10.3847 -10.3165 -10.3017 -10.2170 -10.1632 -10.0974 -10.0624 2.5529 3.5027 4.1736 4.6939 4.7503 5.0492 5.7861 6.0175 6.4503 6.9827 7.5626 7.7797 7.9246 8.2833 8.6085 8.8719 9.1294 9.3031 9.6440 9.9323 10.2533 10.8889 11.8650 13.1129 13.8271 14.8781 21.7302 22.2704 22.5424 23.0139 23.1435 23.4177 23.6133 24.0028 24.2797 24.5835 25.0345 25.2402 25.3347 25.5732 26.0612 26.3189 26.4065 26.7675 27.3486 27.6547 27.7700 28.0163 28.2028 28.5545 29.2121 29.3536 29.9524 30.2149 30.2925 30.5444 30.9870 31.1559 31.3289 31.6614 32.1160 32.3581 32.5654 32.6477 32.7880 32.8425 33.0295 33.5045 33.6254 33.8840 33.9095 34.4390 34.8605 34.9538 35.1945 36.1785 36.6444 36.7224 37.0520 37.1544 37.5787 37.7357 38.5334 39.2116 40.0492 41.0783 41.7489 43.1302 45.0986 45.7957 46.0857 47.3769 47.5473 47.7097 47.8903 47.9169 47.9775 48.0786 48.1938 48.2357 48.2984 48.3090 48.3910 48.4198 48.4936 48.5754 48.6098 48.7214 48.7659 48.8192 48.9928 49.0870 49.1567 49.3805 49.4054 49.5767 50.2011 50.4239 51.5721 52.1942 52.3394 52.7948 52.9257 53.1124 53.3366 53.7928 54.5227 55.0107 55.2383 56.8575 60.9733 65.0450 66.3974 67.1754 68.0540 68.3100 68.4495 68.9693 69.5921 69.6249 70.0084 70.3218 72.1714 72.4803 73.9092 74.2325 74.3438 74.7925 75.1726 75.6018 76.5337 76.9322 81.4546 82.7588 88.1026 88.9068 89.0326 270.4580 687.1064 689.0804 690.4327 692.3181 693.8990 695.2742 696.0179 697.0984 699.3961 890.2856 891.0671 899.0949 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.707942 -0.392471 -0.397915 -0.409892 -0.823995 0.530196 0.518559 0.475544 0.475973 0.457921 -0.905206 0.476623 -0.945818 0.471999 0.472552 0.481209 -0.895342 0.477147 -0.897731 0.476953 -0.873417 0.468651 -0.905742 0.469684 0.463600 -0.909605 0.462559 0.458059 -0.918503 0.462254 0.468212 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2921 9.3925 9.3979 9.4099 8.8240 0.4698 0.4814 0.5245 0.5240 0.5421 8.9052 0.5234 8.9458 0.5280 0.5274 0.5188 8.8953 0.5229 8.8977 0.5230 8.8734 0.5313 8.9057 0.5303 0.5364 8.9096 0.5374 0.5419 8.9185 0.5377 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7079 -0.3925 -0.3979 -0.4099 -0.8240 0.5302 0.5186 0.4755 0.4760 0.4579 -0.9052 0.4766 -0.9458 0.4720 0.4726 0.4812 -0.8953 0.4771 -0.8977 0.4770 -0.8734 0.4687 -0.9057 0.4697 0.4636 -0.9096 0.4626 0.4581 -0.9185 0.4623 0.4682 3.6566 1.0055 1.0031 0.9973 1.8023 0.7306 0.7540 0.7593 0.7591 0.7919 1.6634 0.7965 1.6253 0.8071 0.7627 0.7934 1.7022 0.7965 1.7002 0.7978 1.6764 0.7687 1.6485 0.8007 0.7693 1.6421 0.8100 0.7851 1.6456 0.7948 0.8042 3.6566 1.0055 1.0031 0.9973 1.8023 0.7306 0.7540 0.7593 0.7591 0.7919 1.6634 0.7965 1.6253 0.8071 0.7627 0.7934 1.7022 0.7965 1.7002 0.7978 1.6764 0.7687 1.6485 0.8007 0.7693 1.6421 0.8100 0.7851 1.6456 0.7948 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9778 0.9421 0.8862 0.7864 0.4265 0.5299 0.2979 0.2166 0.7566 0.7566 0.7462 0.6421 0.7604 0.1500 0.6264 0.6387 0.1788 0.1507 0.6253 0.1293 0.1672 0.6147 0.1362 0.1801 0.7609 0.1455 0.6692 0.7705 0.6657 0.7599 0.7238 0.6658 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013460142 -1010.514686430581 1.59190 0.55979 2.15170 22.14498 -18.71899 3.42598 7.10733 -6.61192 0.49540 4.07585 10.36000 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0706,-1.7956,-.8331;.2661,-2.8594,-1.6596;-1.1986,-2.101,-.078;1.0161,-1.517,.0147;-.3767,-.6132,-1.6846;-1.048,.1575,-1.297;.4518,-.162,-2.0764;-1.9173,1.9912,2.2603;2.4706,3.1246,-.689;1.0505,-.5507,3.1779;1.718,.5475,-2.5874;1.8037,1.3083,-1.9652;-1.878,1.1307,-.8918;-1.5017,1.9806,-1.2413;2.4549,-.0349,-2.3713;-1.8068,1.1962,.0914;1.6957,2.5659,-.8073;1.5496,2.1028,.0546;-1.5001,1.2806,1.7625;-1.726,.4349,2.2295;.7426,-1.4104,3.4873;1.0119,-2.0146,2.7873;-.7248,3.3674,-1.8067;.1703,3.1944,-1.4481;-.6335,3.2296,-2.7551;-1.9251,-1.0771,2.9204;-.9944,-1.2501,3.1804;-2.0576,-1.6307,2.144;1.22,1.1466,1.4231;1.2794,.2736,1.0155;.2603,1.2604,1.5927; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1084.6243789003 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.824e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0706,-1.7956,-.8331;.2661,-2.8594,-1.6596;-1.1986,-2.101,-.078;1.0161,-1.517,.0147;-.3767,-.6132,-1.6846;-1.048,.1575,-1.297;.4518,-.162,-2.0764;-1.9173,1.9912,2.2603;2.4706,3.1246,-.689;1.0505,-.5507,3.1779;1.718,.5475,-2.5874;1.8037,1.3083,-1.9652;-1.878,1.1307,-.8918;-1.5017,1.9806,-1.2413;2.4549,-.0349,-2.3713;-1.8068,1.1962,.0914;1.6957,2.5659,-.8073;1.5496,2.1028,.0546;-1.5001,1.2806,1.7625;-1.726,.4349,2.2295;.7426,-1.4104,3.4873;1.0119,-2.0146,2.7873;-.7248,3.3674,-1.8067;.1703,3.1944,-1.4481;-.6335,3.2296,-2.7551;-1.9251,-1.0771,2.9204;-.9944,-1.2501,3.1804;-2.0576,-1.6307,2.144;1.22,1.1466,1.4231;1.2794,.2736,1.0155;.2603,1.2604,1.5927; 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 2186 GEPOL Volume 1384.4082 GEPOL Surface-area 1021.4432 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60710927 1084.62437890 -2095.23148817 -3561.00665721 1465.77516904 -0.08719113 -2014.93156575 1004.32445648 2.00625560 60.999827451889 60.999827451889 121.999654903778 -64.263238802669 -5.531996634056 -69.795235436725 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-16.1419 -16.0771 -16.0020 -15.9377 -15.7912 -15.2554 -15.0014 -13.6051 -13.3848 -13.2553 -12.9912 -12.8521 -12.7897 -12.5162 -12.3232 -12.2562 -12.1335 -12.0495 -11.8719 -11.5647 -11.4914 -11.2303 -10.4021 -10.3848 -10.3169 -10.3023 -10.2166 -10.1631 -10.0971 -10.0643 2.5520 3.5025 4.1744 4.6942 4.7510 5.0510 5.7864 6.0165 6.4481 6.9848 7.5628 7.7795 7.9235 8.2858 8.6110 8.8714 9.1264 9.3051 9.6433 9.9311 10.2543 10.8875 11.8685 13.1174 13.8296 14.8833 21.7289 22.2702 22.5449 23.0172 23.1448 23.4175 23.6082 24.0042 24.2805 24.5832 25.0361 25.2398 25.3346 25.5724 26.0605 26.3188 26.4011 26.7675 27.3484 27.6547 27.7718 28.0184 28.2032 28.5540 29.2195 29.3517 29.9573 30.2166 30.2920 30.5475 30.9861 31.1539 31.3266 31.6573 32.1127 32.3522 32.5636 32.6447 32.7884 32.8429 33.0259 33.5040 33.6232 33.8855 33.9094 34.4400 34.8603 34.9550 35.1947 36.1807 36.6420 36.7220 37.0551 37.1505 37.5861 37.7339 38.5344 39.2185 40.0668 41.0751 41.7517 43.1302 45.1004 45.7920 46.1034 47.3781 47.5481 47.7097 47.8900 47.9188 47.9781 48.0785 48.1940 48.2364 48.2985 48.3086 48.3903 48.4207 48.4945 48.5744 48.6075 48.7208 48.7634 48.8206 48.9991 49.0895 49.1612 49.3798 49.4029 49.5784 50.2005 50.4226 51.5755 52.1966 52.3333 52.7942 52.9258 53.1173 53.3362 53.7892 54.5205 55.0097 55.2377 56.8596 60.9848 65.0422 66.4004 67.1773 68.0502 68.3025 68.4450 68.9646 69.5938 69.6330 70.0091 70.3254 72.1811 72.4937 73.9063 74.2369 74.3586 74.7827 75.1591 75.6033 76.5365 76.9289 81.4574 82.7642 88.1026 88.9112 89.0425 270.4670 687.1079 689.0800 690.4343 692.3153 693.8932 695.2736 696.0161 697.0998 699.3922 890.2865 891.0715 899.0961 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.707675 -0.392320 -0.397885 -0.409845 -0.823983 0.530246 0.518517 0.475509 0.475955 0.457931 -0.905151 0.476607 -0.945840 0.472024 0.472528 0.481194 -0.895331 0.477110 -0.897687 0.476973 -0.873422 0.468651 -0.905731 0.469703 0.463615 -0.909637 0.462470 0.458082 -0.918430 0.462271 0.468199 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2923 9.3923 9.3979 9.4098 8.8240 0.4698 0.4815 0.5245 0.5240 0.5421 8.9052 0.5234 8.9458 0.5280 0.5275 0.5188 8.8953 0.5229 8.8977 0.5230 8.8734 0.5313 8.9057 0.5303 0.5364 8.9096 0.5375 0.5419 8.9184 0.5377 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7077 -0.3923 -0.3979 -0.4098 -0.8240 0.5302 0.5185 0.4755 0.4760 0.4579 -0.9052 0.4766 -0.9458 0.4720 0.4725 0.4812 -0.8953 0.4771 -0.8977 0.4770 -0.8734 0.4687 -0.9057 0.4697 0.4636 -0.9096 0.4625 0.4581 -0.9184 0.4623 0.4682 3.6569 1.0057 1.0031 0.9973 1.8023 0.7305 0.7541 0.7594 0.7591 0.7919 1.6634 0.7965 1.6253 0.8071 0.7627 0.7935 1.7022 0.7966 1.7003 0.7977 1.6764 0.7687 1.6485 0.8007 0.7693 1.6420 0.8101 0.7852 1.6457 0.7948 0.8042 3.6569 1.0057 1.0031 0.9973 1.8023 0.7305 0.7541 0.7594 0.7591 0.7919 1.6634 0.7965 1.6253 0.8071 0.7627 0.7935 1.7022 0.7966 1.7003 0.7977 1.6764 0.7687 1.6485 0.8007 0.7693 1.6420 0.8101 0.7852 1.6457 0.7948 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9780 0.9420 0.8864 0.7864 0.4263 0.5300 0.2980 0.2165 0.7566 0.7566 0.7461 0.6423 0.7605 0.1498 0.6263 0.6387 0.1789 0.1508 0.6254 0.1293 0.1672 0.6147 0.1362 0.1801 0.7609 0.1455 0.6692 0.7705 0.6657 0.7597 0.7239 0.6658 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013459331 -1010.514723418536 1.59591 0.56288 2.15879 22.15100 -18.71977 3.43123 7.12034 -6.61787 0.50247 4.08487 10.38292 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0711,-1.7954,-.8334;.2683,-2.8595,-1.6583;-1.2009,-2.1007,-.0812;1.0133,-1.5152,.0168;-.3768,-.6133,-1.6853;-1.048,.158,-1.2975;.4516,-.1626,-2.0773;-1.917,1.9901,2.26;2.4719,3.1227,-.6887;1.0463,-.5473,3.1791;1.7164,.5488,-2.5901;1.802,1.3085,-1.9666;-1.8782,1.1301,-.8915;-1.5028,1.9803,-1.2418;2.454,-.0333,-2.3757;-1.8059,1.1961,.0917;1.6961,2.5652,-.8065;1.55,2.102,.0553;-1.4985,1.28,1.7626;-1.7255,.4339,2.2283;.7425,-1.4081,3.4895;1.0132,-2.0115,2.7894;-.7243,3.3667,-1.8056;.1707,3.1934,-1.447;-.6329,3.229,-2.754;-1.9254,-1.0784,2.9191;-.995,-1.2503,3.1809;-2.0558,-1.6312,2.1419;1.2219,1.1454,1.4242;1.2797,.2727,1.0158;.2626,1.26,1.5953; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1084.6580758053 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.824e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0711,-1.7954,-.8334;.2683,-2.8595,-1.6583;-1.2009,-2.1007,-.0812;1.0133,-1.5152,.0168;-.3768,-.6133,-1.6853;-1.048,.158,-1.2975;.4516,-.1626,-2.0773;-1.917,1.9901,2.26;2.4719,3.1227,-.6887;1.0463,-.5473,3.1791;1.7164,.5488,-2.5901;1.802,1.3085,-1.9666;-1.8782,1.1301,-.8915;-1.5028,1.9803,-1.2418;2.454,-.0333,-2.3757;-1.8059,1.1961,.0917;1.6961,2.5652,-.8065;1.55,2.102,.0553;-1.4985,1.28,1.7626;-1.7255,.4339,2.2283;.7425,-1.4081,3.4895;1.0132,-2.0115,2.7894;-.7243,3.3667,-1.8056;.1707,3.1934,-1.447;-.6329,3.229,-2.754;-1.9254,-1.0784,2.9191;-.995,-1.2503,3.1809;-2.0558,-1.6312,2.1419;1.2219,1.1454,1.4242;1.2797,.2727,1.0158;.2626,1.26,1.5953; 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 2188 GEPOL Volume 1384.2411 GEPOL Surface-area 1021.2220 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60711169 1084.65807581 -2095.26518750 -3561.06879002 1465.80360252 -0.08720659 -2014.93140821 1004.32429652 2.00625576 60.999825133643 60.999825133643 121.999650267287 -64.263317675803 -5.532004388084 -69.795322063887 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7288 -681.6506 -681.4888 -530.8719 -530.5225 -530.5102 -530.4779 -530.4756 -530.3867 -530.2933 -530.2362 -530.2205 -192.1836 -35.6518 -34.3806 -34.2777 -31.2708 -30.7201 -30.6446 -30.5298 -30.3687 -30.1943 -30.0062 -29.8778 -29.7861 -17.6097 -17.1648 -16.4501 -16.3661 -16.2682 -16.1719 -16.1420 -16.0773 -16.0013 -15.9373 -15.7899 -15.2567 -15.0010 -13.6047 -13.3862 -13.2555 -12.9907 -12.8522 -12.7874 -12.5160 -12.3235 -12.2571 -12.1346 -12.0490 -11.8724 -11.5654 -11.4920 -11.2295 -10.4029 -10.3851 -10.3153 -10.3015 -10.2175 -10.1640 -10.0970 -10.0640 2.5523 3.5019 4.1760 4.6947 4.7511 5.0514 5.7892 6.0163 6.4496 6.9839 7.5646 7.7790 7.9226 8.2896 8.6095 8.8707 9.1258 9.3032 9.6414 9.9302 10.2537 10.8878 11.8726 13.1167 13.8288 14.8841 21.7286 22.2707 22.5465 23.0157 23.1458 23.4193 23.6083 24.0052 24.2784 24.5827 25.0374 25.2381 25.3363 25.5734 26.0608 26.3204 26.4039 26.7669 27.3503 27.6574 27.7707 28.0210 28.2044 28.5554 29.2209 29.3515 29.9549 30.2164 30.2909 30.5465 30.9874 31.1551 31.3335 31.6577 32.1146 32.3562 32.5646 32.6425 32.7859 32.8367 33.0256 33.5024 33.6249 33.8827 33.9065 34.4415 34.8652 34.9518 35.1944 36.1808 36.6425 36.7288 37.0555 37.1514 37.5854 37.7416 38.5443 39.2349 40.0750 41.0789 41.7641 43.1290 45.1072 45.7910 46.1077 47.3795 47.5484 47.7110 47.8895 47.9177 47.9786 48.0791 48.1937 48.2356 48.2972 48.3084 48.3898 48.4207 48.4935 48.5749 48.6086 48.7211 48.7642 48.8201 48.9975 49.0872 49.1622 49.3801 49.3974 49.5812 50.1987 50.4215 51.5729 52.2087 52.3372 52.7983 52.9253 53.1127 53.3413 53.7882 54.5172 55.0073 55.2361 56.8646 60.9913 65.0457 66.4008 67.1917 68.0517 68.3018 68.4413 68.9680 69.5914 69.6311 70.0082 70.3289 72.1737 72.4976 73.9125 74.2306 74.3526 74.7773 75.1543 75.6041 76.5303 76.9284 81.4520 82.7693 88.1076 88.9184 89.0411 270.4746 687.1119 689.0824 690.4375 692.3191 693.8899 695.2722 696.0122 697.0979 699.3955 890.2858 891.0757 899.0997 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.707468 -0.392233 -0.397851 -0.409737 -0.823887 0.530270 0.518471 0.475516 0.475956 0.457858 -0.905122 0.476580 -0.945823 0.472055 0.472506 0.481238 -0.895346 0.477090 -0.897666 0.476950 -0.873458 0.468597 -0.905729 0.469719 0.463624 -0.909593 0.462439 0.458054 -0.918389 0.462252 0.468193 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2925 9.3922 9.3979 9.4097 8.8239 0.4697 0.4815 0.5245 0.5240 0.5421 8.9051 0.5234 8.9458 0.5279 0.5275 0.5188 8.8953 0.5229 8.8977 0.5231 8.8735 0.5314 8.9057 0.5303 0.5364 8.9096 0.5376 0.5419 8.9184 0.5377 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7075 -0.3922 -0.3979 -0.4097 -0.8239 0.5303 0.5185 0.4755 0.4760 0.4579 -0.9051 0.4766 -0.9458 0.4721 0.4725 0.4812 -0.8953 0.4771 -0.8977 0.4769 -0.8735 0.4686 -0.9057 0.4697 0.4636 -0.9096 0.4624 0.4581 -0.9184 0.4623 0.4682 3.6571 1.0058 1.0031 0.9975 1.8024 0.7305 0.7542 0.7593 0.7591 0.7921 1.6635 0.7966 1.6254 0.8070 0.7627 0.7934 1.7022 0.7966 1.7003 0.7978 1.6764 0.7687 1.6485 0.8007 0.7693 1.6421 0.8101 0.7853 1.6459 0.7949 0.8042 3.6571 1.0058 1.0031 0.9975 1.8024 0.7305 0.7542 0.7593 0.7591 0.7921 1.6635 0.7966 1.6254 0.8070 0.7627 0.7934 1.7022 0.7966 1.7003 0.7978 1.6764 0.7687 1.6485 0.8007 0.7693 1.6421 0.8101 0.7853 1.6459 0.7949 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9781 0.9419 0.8864 0.7866 0.4261 0.5301 0.2982 0.2165 0.7566 0.7566 0.7461 0.6424 0.7605 0.1497 0.6262 0.6385 0.1789 0.1509 0.6255 0.1293 0.1671 0.6147 0.1361 0.1801 0.7610 0.1455 0.6691 0.7705 0.6658 0.7597 0.7237 0.6659 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013460417 -1010.514693412563 1.60228 0.55520 2.15748 22.14753 -18.71519 3.43234 7.11861 -6.62060 0.49801 4.08457 10.38214 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0714,-1.795,-.8335;.2679,-2.8587,-1.659;-1.201,-2.1002,-.0809;1.0128,-1.5152,.0172;-.3771,-.613,-1.6856;-1.0479,.1587,-1.2975;.4507,-.1627,-2.0788;-1.9164,1.9895,2.2598;2.472,3.1222,-.6883;1.0475,-.545,3.1812;1.7156,.5495,-2.5922;1.8011,1.3094,-1.969;-1.8784,1.1299,-.8917;-1.5024,1.9803,-1.2408;2.4534,-.0322,-2.3776;-1.8066,1.1949,.0916;1.6966,2.5642,-.8059;1.5514,2.1007,.0559;-1.4984,1.2793,1.7621;-1.7254,.4333,2.228;.7415,-1.4052,3.491;1.0129,-2.0092,2.7916;-.7239,3.3663,-1.8049;.1709,3.1925,-1.4461;-.6325,3.2279,-2.7533;-1.9259,-1.0792,2.9179;-.9955,-1.2514,3.1796;-2.0566,-1.6318,2.1404;1.2228,1.145,1.4259;1.2816,.2722,1.0179;.2631,1.2595,1.5946; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1084.6605163894 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.823e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0714,-1.795,-.8335;.2679,-2.8587,-1.659;-1.201,-2.1002,-.0809;1.0128,-1.5152,.0172;-.3771,-.613,-1.6856;-1.0479,.1587,-1.2975;.4507,-.1627,-2.0788;-1.9164,1.9895,2.2598;2.472,3.1222,-.6883;1.0475,-.545,3.1812;1.7156,.5495,-2.5922;1.8011,1.3094,-1.969;-1.8784,1.1299,-.8917;-1.5024,1.9803,-1.2408;2.4534,-.0322,-2.3776;-1.8066,1.1949,.0916;1.6966,2.5642,-.8059;1.5514,2.1007,.0559;-1.4984,1.2793,1.7621;-1.7254,.4333,2.228;.7415,-1.4052,3.491;1.0129,-2.0092,2.7916;-.7239,3.3663,-1.8049;.1709,3.1925,-1.4461;-.6325,3.2279,-2.7533;-1.9259,-1.0792,2.9179;-.9955,-1.2514,3.1796;-2.0566,-1.6318,2.1404;1.2228,1.145,1.4259;1.2816,.2722,1.0179;.2631,1.2595,1.5946; 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 2187 GEPOL Volume 1384.3469 GEPOL Surface-area 1021.2867 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60712175 1084.66051639 -2095.26763814 -3561.07620741 1465.80856927 -0.08719990 -2014.93061712 1004.32349537 2.00625658 60.999825986317 60.999825986317 121.999651972634 -64.263199795731 -5.531990603355 -69.795190399086 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7215 -681.6571 -681.4864 -530.8735 -530.5274 -530.5086 -530.4809 -530.4731 -530.3876 -530.2928 -530.2368 -530.2187 -192.1830 -35.6505 -34.3791 -34.2773 -31.2712 -30.7196 -30.6445 -30.5305 -30.3689 -30.1946 -30.0054 -29.8782 -29.7857 -17.6095 -17.1649 -16.4487 -16.3660 -16.2677 -16.1714 -16.1419 -16.0762 -16.0016 -15.9372 -15.7899 -15.2551 -15.0010 -13.6047 -13.3852 -13.2555 -12.9908 -12.8512 -12.7877 -12.5162 -12.3226 -12.2582 -12.1347 -12.0490 -11.8722 -11.5657 -11.4917 -11.2297 -10.4025 -10.3853 -10.3163 -10.3018 -10.2181 -10.1634 -10.0976 -10.0628 2.5526 3.5015 4.1759 4.6951 4.7507 5.0513 5.7901 6.0172 6.4487 6.9828 7.5638 7.7789 7.9230 8.2891 8.6088 8.8692 9.1223 9.3039 9.6401 9.9291 10.2542 10.8876 11.8716 13.1119 13.8295 14.8819 21.7258 22.2709 22.5451 23.0160 23.1456 23.4195 23.6101 24.0066 24.2788 24.5836 25.0393 25.2378 25.3373 25.5721 26.0593 26.3206 26.4003 26.7680 27.3507 27.6564 27.7732 28.0205 28.2068 28.5568 29.2254 29.3534 29.9505 30.2172 30.2927 30.5424 30.9894 31.1514 31.3340 31.6597 32.1136 32.3579 32.5662 32.6440 32.7864 32.8348 33.0255 33.5035 33.6230 33.8836 33.9042 34.4404 34.8635 34.9498 35.1946 36.1781 36.6425 36.7273 37.0534 37.1529 37.5817 37.7432 38.5463 39.2352 40.0777 41.0819 41.7671 43.1288 45.1040 45.7986 46.1008 47.3754 47.5467 47.7099 47.8905 47.9167 47.9789 48.0791 48.1941 48.2354 48.2991 48.3080 48.3891 48.4205 48.4920 48.5738 48.6076 48.7207 48.7640 48.8186 48.9966 49.0867 49.1631 49.3807 49.3976 49.5766 50.1997 50.4204 51.5709 52.2081 52.3395 52.7937 52.9214 53.1163 53.3428 53.7873 54.5190 55.0061 55.2357 56.8663 60.9882 65.0459 66.4005 67.1904 68.0497 68.3046 68.4362 68.9626 69.5879 69.6318 70.0069 70.3245 72.1789 72.4868 73.9089 74.2259 74.3558 74.7744 75.1575 75.6051 76.5325 76.9256 81.4551 82.7668 88.1033 88.9154 89.0397 270.4731 687.1092 689.0828 690.4365 692.3164 693.8869 695.2749 696.0107 697.0960 699.3962 890.2876 891.0723 899.0964 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.707542 -0.392191 -0.397935 -0.409765 -0.823914 0.530265 0.518436 0.475505 0.475941 0.457839 -0.905093 0.476541 -0.945775 0.472096 0.472508 0.481258 -0.895342 0.477053 -0.897646 0.476917 -0.873482 0.468592 -0.905721 0.469735 0.463636 -0.909616 0.462462 0.458037 -0.918317 0.462244 0.468188 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2925 9.3922 9.3979 9.4098 8.8239 0.4697 0.4816 0.5245 0.5241 0.5422 8.9051 0.5235 8.9458 0.5279 0.5275 0.5187 8.8953 0.5229 8.8976 0.5231 8.8735 0.5314 8.9057 0.5303 0.5364 8.9096 0.5375 0.5420 8.9183 0.5378 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7075 -0.3922 -0.3979 -0.4098 -0.8239 0.5303 0.5184 0.4755 0.4759 0.4578 -0.9051 0.4765 -0.9458 0.4721 0.4725 0.4813 -0.8953 0.4771 -0.8976 0.4769 -0.8735 0.4686 -0.9057 0.4697 0.4636 -0.9096 0.4625 0.4580 -0.9183 0.4622 0.4682 3.6570 1.0059 1.0030 0.9974 1.8023 0.7304 0.7542 0.7594 0.7591 0.7921 1.6635 0.7966 1.6255 0.8070 0.7627 0.7934 1.7021 0.7966 1.7003 0.7978 1.6763 0.7687 1.6486 0.8006 0.7693 1.6421 0.8101 0.7853 1.6460 0.7949 0.8042 3.6570 1.0059 1.0030 0.9974 1.8023 0.7304 0.7542 0.7594 0.7591 0.7921 1.6635 0.7966 1.6255 0.8070 0.7627 0.7934 1.7021 0.7966 1.7003 0.7978 1.6763 0.7687 1.6486 0.8006 0.7693 1.6421 0.8101 0.7853 1.6460 0.7949 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9781 0.9416 0.8864 0.7867 0.4258 0.5303 0.2984 0.2163 0.7566 0.7567 0.7460 0.6426 0.7605 0.1495 0.6261 0.6385 0.1789 0.1509 0.6256 0.1293 0.1671 0.6147 0.1360 0.1801 0.7610 0.1455 0.6691 0.7705 0.6658 0.7596 0.7238 0.6660 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013460206 -1010.514706310958 1.60736 0.55365 2.16101 22.14274 -18.71221 3.43054 7.11871 -6.62152 0.49719 4.08482 10.38279 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0714,-1.795,-.8335;.2679,-2.8587,-1.659;-1.201,-2.1002,-.0809;1.0128,-1.5152,.0172;-.3771,-.613,-1.6856;-1.0479,.1587,-1.2975;.4507,-.1627,-2.0788;-1.9164,1.9895,2.2598;2.472,3.1222,-.6883;1.0475,-.545,3.1812;1.7156,.5495,-2.5922;1.8011,1.3094,-1.969;-1.8784,1.1299,-.8917;-1.5024,1.9803,-1.2408;2.4534,-.0322,-2.3776;-1.8066,1.1949,.0916;1.6966,2.5642,-.8059;1.5514,2.1007,.0559;-1.4984,1.2793,1.7621;-1.7254,.4333,2.228;.7415,-1.4052,3.491;1.0129,-2.0092,2.7916;-.7239,3.3663,-1.8049;.1709,3.1925,-1.4461;-.6325,3.2279,-2.7533;-1.9259,-1.0792,2.9179;-.9955,-1.2514,3.1796;-2.0566,-1.6318,2.1404;1.2228,1.145,1.4259;1.2816,.2722,1.0179;.2631,1.2595,1.5946; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1084.6605163894 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.823e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.039 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0714,-1.795,-.8335;.2679,-2.8587,-1.659;-1.201,-2.1002,-.0809;1.0128,-1.5152,.0172;-.3771,-.613,-1.6856;-1.0479,.1587,-1.2975;.4507,-.1627,-2.0788;-1.9164,1.9895,2.2598;2.472,3.1222,-.6883;1.0475,-.545,3.1812;1.7156,.5495,-2.5922;1.8011,1.3094,-1.969;-1.8784,1.1299,-.8917;-1.5024,1.9803,-1.2408;2.4534,-.0322,-2.3776;-1.8066,1.1949,.0916;1.6966,2.5642,-.8059;1.5514,2.1007,.0559;-1.4984,1.2793,1.7621;-1.7254,.4333,2.228;.7415,-1.4052,3.491;1.0129,-2.0092,2.7916;-.7239,3.3663,-1.8049;.1709,3.1925,-1.4461;-.6325,3.2279,-2.7533;-1.9259,-1.0792,2.9179;-.9955,-1.2514,3.1796;-2.0566,-1.6318,2.1404;1.2228,1.145,1.4259;1.2816,.2722,1.0179;.2631,1.2595,1.5946; 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 2187 GEPOL Volume 1384.3469 GEPOL Surface-area 1021.2867 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60712905 1084.66051639 -2095.26764544 -3561.07626621 1465.80862077 -0.08719657 -2014.93075888 1004.32362983 2.00625645 60.999825990519 60.999825990519 121.999651981038 -64.263185865300 -5.531989819283 -69.795175684583 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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