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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7111,-1.2699,-.8591;-.2097,-.2865,-1.7686;-2.1097,-1.2199,-.8883;-.2711,-2.5184,-1.335;-.2871,-1.0287,.4985;.6648,-1.1191,.6041;1.4628,1.3845,1.6694;-1.525,2.5359,-1.092;2.8798,-1.3201,-.6646;-3.2197,1.9989,-1.1736;-3.3176,1.7865,-.22;2.6343,.4143,-1.0525;2.5488,.7515,-.1337;-3.1235,1.1378,-1.5923;1.7258,.3378,-1.3677;-.5743,2.7409,-.9587;-.1253,2.0124,-1.4007;2.4111,1.1857,1.591;2.5058,.271,1.9235;2.9494,-2.2483,-.3503;2.0884,-2.6277,-.5599;-.4767,1.5317,1.5402;-.4575,.6054,1.2202;-.4659,2.0523,.7083;-3.2899,1.3517,1.5027;-2.3292,1.4684,1.639;-3.3997,.3976,1.4393;2.7225,-1.5123,2.3146;2.8176,-1.8443,1.3964;1.8358,-1.7823,2.5733; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.3797622235 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 2.160e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.055 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7111,-1.2699,-.8591;-.2097,-.2865,-1.7686;-2.1097,-1.2199,-.8883;-.2711,-2.5184,-1.335;-.2871,-1.0287,.4985;.6648,-1.1191,.6041;1.4628,1.3845,1.6694;-1.525,2.5359,-1.092;2.8798,-1.3201,-.6646;-3.2197,1.9989,-1.1736;-3.3176,1.7865,-.22;2.6343,.4143,-1.0525;2.5488,.7515,-.1337;-3.1235,1.1378,-1.5923;1.7258,.3378,-1.3677;-.5743,2.7409,-.9587;-.1253,2.0124,-1.4007;2.4111,1.1857,1.591;2.5058,.271,1.9235;2.9494,-2.2483,-.3503;2.0884,-2.6277,-.5599;-.4767,1.5317,1.5402;-.4575,.6054,1.2202;-.4659,2.0523,.7083;-3.2899,1.3517,1.5027;-2.3292,1.4684,1.639;-3.3997,.3976,1.4393;2.7225,-1.5123,2.3146;2.8176,-1.8443,1.3964;1.8358,-1.7823,2.5733; 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 2165 GEPOL Volume 1394.2534 GEPOL Surface-area 1030.6856 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14802729 1055.37976222 -2065.52778951 -3518.25891160 1452.73112208 -0.13364627 -2014.06642708 1003.91839979 2.00620531 60.999968962332 60.999968962332 121.999937924663 -64.214019201516 -5.520430315629 -69.734449517146 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3445 -681.2129 -681.1932 -530.1509 -530.0762 -530.0470 -530.0372 -529.9942 -529.9885 -529.9502 -529.8270 -529.7538 -191.5634 -35.1730 -33.9033 -33.8364 -30.4054 -30.2977 -30.0129 -29.9858 -29.9041 -29.8222 -29.6245 -29.4827 -29.3623 -16.9335 -15.9676 -15.8981 -15.7996 -15.7584 -15.7042 -15.6626 -15.6273 -15.5867 -15.4933 -14.8065 -14.6372 -13.0576 -12.8032 -12.6794 -12.5775 -12.5037 -12.4447 -12.3698 -12.2529 -12.1912 -12.0814 -11.8819 -11.5988 -11.5643 -11.1575 -10.7336 -10.0328 -9.9948 -9.9564 -9.9419 -9.9148 -9.8509 -9.7773 -9.6994 -9.6250 2.4786 3.4494 4.1697 4.7496 5.0767 5.9201 6.0877 6.6077 7.0958 7.4991 8.0252 8.1439 8.2168 8.6795 8.8649 9.1688 9.3371 9.4603 9.5561 9.5922 10.6768 13.2705 13.4157 14.4248 15.5335 22.2256 22.4997 23.0551 23.8340 23.8858 24.0256 24.1209 24.2914 25.0705 25.4136 25.5130 25.7962 26.0031 26.1190 26.3708 26.6043 27.0072 27.3542 27.5320 27.8822 28.1123 28.3442 28.6766 28.7754 28.9820 29.3522 30.2029 30.4862 30.5878 30.8563 31.0685 31.1663 31.5190 31.6575 32.0506 32.2169 32.5425 32.6780 33.0082 33.2148 33.3451 33.6206 33.9568 34.2167 34.4436 34.9687 35.5615 35.9445 36.6347 37.0970 37.2443 37.5714 38.1758 38.4177 39.5398 39.7255 40.4510 41.0448 41.1053 41.5298 43.2377 45.0304 46.6976 46.8145 47.5792 47.8918 48.1127 48.2043 48.2423 48.2936 48.3850 48.4382 48.5113 48.6551 48.6782 48.7262 48.7939 48.8356 48.9219 49.0018 49.0913 49.1706 49.2720 49.3261 49.3697 49.4281 49.5676 49.7563 49.9109 50.2610 50.5541 50.7952 51.1902 51.9706 52.2053 52.9323 53.7353 54.2383 54.4340 54.6722 55.3210 55.6580 56.5965 57.3560 63.3947 66.0019 67.0010 67.5027 67.6584 68.1967 68.3664 69.0466 69.2497 69.3996 70.2347 70.6143 71.9647 73.2828 73.4696 73.9761 74.2015 74.3116 74.5330 74.6027 74.7755 75.5715 84.3442 87.5628 89.0914 89.3996 270.8701 687.4451 687.9814 692.8474 693.3521 693.6681 693.7125 695.4761 696.3154 696.7968 890.3477 891.5139 898.7294 -1.0000000 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 B F F F O 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 0.674304 -0.435069 -0.410872 -0.419689 -0.769784 0.452080 0.443625 0.453056 0.454455 -0.914003 0.455187 -0.932175 0.449888 0.455873 0.457705 -0.919215 0.450964 -0.937593 0.448579 -0.914964 0.457488 -0.933481 0.467119 0.450650 -0.903971 0.454343 0.459815 -0.910558 0.457346 0.458899 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 B F F F O 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 4.3257 9.4351 9.4109 9.4197 8.7698 0.5479 0.5564 0.5469 0.5455 8.9140 0.5448 8.9322 0.5501 0.5441 0.5423 8.9192 0.5490 8.9376 0.5514 8.9150 0.5425 8.9335 0.5329 0.5493 8.9040 0.5457 0.5402 8.9106 0.5427 0.5411 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6743 -0.4351 -0.4109 -0.4197 -0.7698 0.4521 0.4436 0.4531 0.4545 -0.9140 0.4552 -0.9322 0.4499 0.4559 0.4577 -0.9192 0.4510 -0.9376 0.4486 -0.9150 0.4575 -0.9335 0.4671 0.4507 -0.9040 0.4543 0.4598 -0.9106 0.4573 0.4589 3.7050 0.9698 0.9821 0.9759 1.8571 0.7950 0.8265 0.8225 0.8208 1.6274 0.8198 1.6082 0.8277 0.7834 0.8001 1.6203 0.7967 1.5997 0.8246 1.6291 0.7875 1.6461 0.8039 0.8240 1.6394 0.8189 0.7748 1.6313 0.8173 0.7755 3.7050 0.9698 0.9821 0.9759 1.8571 0.7950 0.8265 0.8225 0.8208 1.6274 0.8198 1.6082 0.8277 0.7834 0.8001 1.6203 0.7967 1.5997 0.8246 1.6291 0.7875 1.6461 0.8039 0.8240 1.6394 0.8189 0.7748 1.6313 0.8173 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8339 0.9321 0.9167 0.9445 0.7290 0.1314 0.7070 0.1163 0.1534 0.6698 0.1535 0.6674 0.6674 0.7681 0.1525 0.6684 0.7310 0.1590 0.7580 0.1514 0.6846 0.1396 0.7578 0.1474 0.6620 0.6715 0.1356 0.6812 0.7717 0.6688 0.7725 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013269624 -1010.059080162272 6.92537 -7.83534 -0.90998 11.14961 -12.46944 -1.31983 11.06462 -10.54359 0.52103 1.68567 4.28464 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7132,-1.2682,-.8576;-.2096,-.2836,-1.7638;-2.1122,-1.2199,-.8924;-.2705,-2.5167,-1.3357;-.2936,-1.0308,.5011;.6585,-1.1214,.6075;1.464,1.3739,1.6663;-1.526,2.5371,-1.0908;2.881,-1.3176,-.6646;-3.2186,1.9977,-1.1715;-3.3181,1.7864,-.2178;2.6344,.4147,-1.054;2.5513,.7519,-.135;-3.1191,1.1363,-1.5891;1.7249,.3386,-1.3656;-.5748,2.7429,-.9607;-.1252,2.0165,-1.4048;2.4138,1.1832,1.5897;2.5118,.269,1.9229;2.9522,-2.2441,-.347;2.0964,-2.6291,-.5635;-.4789,1.5308,1.5345;-.4595,.6046,1.2137;-.4681,2.0516,.7025;-3.2898,1.3534,1.5053;-2.3286,1.4668,1.639;-3.402,.3994,1.442;2.7223,-1.5132,2.3187;2.8174,-1.8423,1.3997;1.8341,-1.7809,2.5744; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.3852920124 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 2.159e-02 Time for diagonalization 0.031 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.052 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7132,-1.2682,-.8576;-.2096,-.2836,-1.7638;-2.1122,-1.2199,-.8924;-.2705,-2.5167,-1.3357;-.2936,-1.0308,.5011;.6585,-1.1214,.6075;1.464,1.3739,1.6663;-1.526,2.5371,-1.0908;2.881,-1.3176,-.6646;-3.2186,1.9977,-1.1715;-3.3181,1.7864,-.2178;2.6344,.4147,-1.054;2.5513,.7519,-.135;-3.1191,1.1363,-1.5891;1.7249,.3386,-1.3656;-.5748,2.7429,-.9607;-.1252,2.0165,-1.4048;2.4138,1.1832,1.5897;2.5118,.269,1.9229;2.9522,-2.2441,-.347;2.0964,-2.6291,-.5635;-.4789,1.5308,1.5345;-.4595,.6046,1.2137;-.4681,2.0516,.7025;-3.2898,1.3534,1.5053;-2.3286,1.4668,1.639;-3.402,.3994,1.442;2.7223,-1.5132,2.3187;2.8174,-1.8423,1.3997;1.8341,-1.7809,2.5744; 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 2167 GEPOL Volume 1393.9566 GEPOL Surface-area 1030.6077 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14803645 1055.38529201 -2065.53332847 -3518.26050178 1452.72717332 -0.13370923 -2014.06989548 1003.92185902 2.00620185 60.999963171408 60.999963171408 121.999926342817 -64.214649319943 -5.520512309192 -69.735161629135 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3455 -681.2142 -681.1759 -530.1448 -530.0707 -530.0473 -530.0413 -529.9966 -529.9881 -529.9490 -529.8271 -529.7588 -191.5652 -35.1671 -33.9006 -33.8276 -30.4067 -30.3020 -30.0127 -29.9867 -29.9078 -29.8276 -29.6270 -29.4872 -29.3656 -16.9327 -15.9681 -15.8999 -15.8010 -15.7577 -15.7047 -15.6654 -15.6307 -15.5817 -15.4914 -14.8016 -14.6329 -13.0552 -12.8069 -12.6798 -12.5790 -12.5037 -12.4419 -12.3678 -12.2557 -12.1928 -12.0838 -11.8851 -11.5964 -11.5615 -11.1539 -10.7396 -10.0318 -9.9947 -9.9562 -9.9421 -9.9149 -9.8511 -9.7772 -9.7012 -9.6297 2.4780 3.4502 4.1718 4.7518 5.0789 5.9224 6.0933 6.6027 7.1011 7.5051 8.0344 8.1445 8.2189 8.6878 8.8722 9.1787 9.3327 9.4598 9.5586 9.5973 10.6813 13.2841 13.4110 14.4146 15.5266 22.2245 22.4897 23.0617 23.8288 23.8879 24.0279 24.1204 24.2889 25.0636 25.4174 25.5117 25.7977 26.0083 26.1254 26.3711 26.6059 26.9978 27.3543 27.5306 27.8760 28.1131 28.3502 28.6804 28.7686 28.9849 29.3560 30.2002 30.4808 30.5970 30.8655 31.0695 31.1675 31.5340 31.6666 32.0485 32.2221 32.5614 32.6857 33.0114 33.2058 33.3503 33.6265 33.9553 34.2332 34.4444 34.9775 35.5578 35.9548 36.6397 37.0835 37.2466 37.5689 38.1995 38.4412 39.5118 39.7199 40.4498 41.0281 41.1109 41.5202 43.2430 45.0230 46.6925 46.8133 47.5754 47.8928 48.1155 48.2039 48.2419 48.2873 48.3790 48.4306 48.5068 48.6546 48.6708 48.7263 48.7904 48.8346 48.9206 49.0023 49.0949 49.1721 49.2729 49.3254 49.3715 49.4262 49.5622 49.7475 49.9121 50.2701 50.5481 50.8001 51.1950 51.9614 52.2000 52.9341 53.7362 54.2425 54.4318 54.6844 55.3143 55.6459 56.5877 57.3543 63.4197 65.9872 67.0020 67.4843 67.6694 68.2123 68.3816 69.0681 69.2593 69.4121 70.2549 70.6586 71.9790 73.2975 73.4862 73.9748 74.2248 74.3187 74.5210 74.6157 74.7957 75.5967 84.3570 87.5387 89.0783 89.3975 270.8586 687.4604 687.9837 692.8704 693.3570 693.6753 693.7254 695.4737 696.3308 696.8174 890.3536 891.4995 898.7205 -1.0000000 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 B F F F O 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 0.674509 -0.434584 -0.411254 -0.420851 -0.769005 0.452510 0.443434 0.453173 0.454576 -0.914005 0.455176 -0.932259 0.449875 0.455910 0.457700 -0.919205 0.450996 -0.937195 0.448447 -0.915088 0.457443 -0.934037 0.467406 0.450573 -0.904084 0.454336 0.459747 -0.910665 0.457497 0.458926 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 B F F F O 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 4.3255 9.4346 9.4113 9.4209 8.7690 0.5475 0.5566 0.5468 0.5454 8.9140 0.5448 8.9323 0.5501 0.5441 0.5423 8.9192 0.5490 8.9372 0.5516 8.9151 0.5426 8.9340 0.5326 0.5494 8.9041 0.5457 0.5403 8.9107 0.5425 0.5411 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6745 -0.4346 -0.4113 -0.4209 -0.7690 0.4525 0.4434 0.4532 0.4546 -0.9140 0.4552 -0.9323 0.4499 0.4559 0.4577 -0.9192 0.4510 -0.9372 0.4484 -0.9151 0.4574 -0.9340 0.4674 0.4506 -0.9041 0.4543 0.4597 -0.9107 0.4575 0.4589 3.7048 0.9705 0.9816 0.9742 1.8583 0.7943 0.8265 0.8224 0.8207 1.6275 0.8198 1.6081 0.8277 0.7835 0.8001 1.6204 0.7966 1.6002 0.8248 1.6288 0.7874 1.6453 0.8036 0.8241 1.6393 0.8190 0.7749 1.6313 0.8171 0.7755 3.7048 0.9705 0.9816 0.9742 1.8583 0.7943 0.8265 0.8224 0.8207 1.6275 0.8198 1.6081 0.8277 0.7835 0.8001 1.6204 0.7966 1.6002 0.8248 1.6288 0.7874 1.6453 0.8036 0.8241 1.6393 0.8190 0.7749 1.6313 0.8171 0.7755 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8345 0.9315 0.9154 0.9455 0.7290 0.1318 0.7076 0.1159 0.1536 0.6694 0.1538 0.6672 0.6674 0.7679 0.1525 0.6683 0.7309 0.1591 0.7581 0.1518 0.6847 0.1399 0.7582 0.1472 0.6613 0.6712 0.1360 0.6809 0.7718 0.6687 0.7725 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013269491 -1010.059079079613 6.93989 -7.84096 -0.90107 11.13163 -12.45642 -1.32479 11.05396 -10.54112 0.51284 1.68226 4.27597 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7169,-1.2669,-.8554;-.2123,-.2814,-1.7583;-2.1165,-1.2195,-.8935;-.2727,-2.5163,-1.3361;-.3003,-1.0339,.5038;.6519,-1.1262,.6095;1.4696,1.3687,1.6622;-1.5276,2.5396,-1.0937;2.8878,-1.3119,-.6612;-3.2162,1.9961,-1.1678;-3.3165,1.786,-.214;2.6361,.4166,-1.0557;2.553,.7521,-.136;-3.115,1.1344,-1.5846;1.726,.3398,-1.365;-.5766,2.7473,-.9629;-.1236,2.0248,-1.4091;2.419,1.1769,1.5881;2.5105,.2624,1.9221;2.9578,-2.2389,-.3456;2.1027,-2.6236,-.5623;-.4822,1.5278,1.5252;-.4641,.6017,1.2035;-.47,2.0494,.6934;-3.2908,1.3543,1.5091;-2.3289,1.4671,1.6389;-3.4029,.4001,1.4453;2.7223,-1.5148,2.3229;2.8173,-1.8429,1.4036;1.8335,-1.7817,2.5773; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.3034429550 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 2.157e-02 Time for diagonalization 0.020 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 0.044 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7169,-1.2669,-.8554;-.2123,-.2814,-1.7583;-2.1165,-1.2195,-.8935;-.2727,-2.5163,-1.3361;-.3003,-1.0339,.5038;.6519,-1.1262,.6095;1.4696,1.3687,1.6622;-1.5276,2.5396,-1.0937;2.8878,-1.3119,-.6612;-3.2162,1.9961,-1.1678;-3.3165,1.786,-.214;2.6361,.4166,-1.0557;2.553,.7521,-.136;-3.115,1.1344,-1.5846;1.726,.3398,-1.365;-.5766,2.7473,-.9629;-.1236,2.0248,-1.4091;2.419,1.1769,1.5881;2.5105,.2624,1.9221;2.9578,-2.2389,-.3456;2.1027,-2.6236,-.5623;-.4822,1.5278,1.5252;-.4641,.6017,1.2035;-.47,2.0494,.6934;-3.2908,1.3543,1.5091;-2.3289,1.4671,1.6389;-3.4029,.4001,1.4453;2.7223,-1.5148,2.3229;2.8173,-1.8429,1.4036;1.8335,-1.7817,2.5773; 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 2166 GEPOL Volume 1393.7671 GEPOL Surface-area 1030.5130 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14799911 1055.30344296 -2065.45144207 -3518.08430583 1452.63286377 -0.13393035 -2014.07244600 1003.92444689 2.00619922 60.999953924054 60.999953924054 121.999907848108 -64.215226205272 -5.520597879224 -69.735824084496 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3500 -681.2104 -681.1583 -530.1415 -530.0621 -530.0512 -530.0434 -529.9895 -529.9683 -529.9463 -529.8371 -529.7765 -191.5665 -35.1595 -33.8971 -33.8155 -30.4051 -30.3064 -30.0095 -29.9842 -29.9124 -29.8329 -29.6322 -29.4926 -29.3661 -16.9319 -15.9671 -15.9013 -15.8006 -15.7532 -15.6985 -15.6662 -15.6364 -15.5785 -15.4908 -14.7958 -14.6267 -13.0536 -12.8067 -12.6784 -12.5778 -12.5010 -12.4342 -12.3664 -12.2592 -12.1941 -12.0863 -11.8916 -11.5945 -11.5563 -11.1491 -10.7497 -10.0290 -9.9951 -9.9577 -9.9420 -9.9098 -9.8504 -9.7717 -9.7043 -9.6372 2.4745 3.4496 4.1693 4.7535 5.0808 5.9197 6.1023 6.6055 7.1060 7.5055 8.0426 8.1458 8.2147 8.6981 8.8824 9.1845 9.3340 9.4586 9.5684 9.6046 10.6941 13.2998 13.4056 14.4052 15.5240 22.2205 22.4782 23.0707 23.8259 23.8936 24.0257 24.1214 24.2813 25.0456 25.4166 25.5059 25.7962 26.0117 26.1304 26.3715 26.6075 26.9874 27.3575 27.5325 27.8648 28.1109 28.3510 28.6842 28.7539 28.9855 29.3512 30.1994 30.4692 30.6057 30.8761 31.0738 31.1721 31.5380 31.6757 32.0566 32.2295 32.5776 32.6890 33.0109 33.1947 33.3558 33.6357 33.9651 34.2334 34.4503 34.9853 35.5602 35.9802 36.6445 37.0765 37.2510 37.5695 38.2223 38.4618 39.4704 39.7229 40.4283 41.0117 41.1089 41.4972 43.2482 45.0194 46.6771 46.8101 47.5700 47.8961 48.1243 48.2037 48.2442 48.2839 48.3698 48.4207 48.5036 48.6609 48.6642 48.7267 48.7883 48.8321 48.9187 49.0020 49.0938 49.1737 49.2752 49.3249 49.3736 49.4216 49.5566 49.7425 49.9126 50.2719 50.5266 50.7941 51.1788 51.9385 52.1945 52.9269 53.7317 54.2388 54.4156 54.6971 55.3111 55.6369 56.5910 57.3449 63.4512 65.9676 67.0045 67.4674 67.6657 68.2237 68.4011 69.0752 69.2644 69.4273 70.2815 70.7178 71.9984 73.3046 73.4924 73.9719 74.2455 74.3132 74.5094 74.6481 74.8035 75.6450 84.3640 87.5154 89.0588 89.3956 270.8428 687.4696 687.9743 692.8832 693.3707 693.6826 693.7404 695.4717 696.3580 696.8629 890.3629 891.4828 898.7155 -1.0000000 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 B F F F O 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 0.674758 -0.434048 -0.411644 -0.422286 -0.768259 0.452980 0.443321 0.453343 0.454460 -0.913881 0.455121 -0.932225 0.449926 0.455932 0.457646 -0.919210 0.451075 -0.936869 0.448554 -0.915189 0.457408 -0.934566 0.467542 0.450356 -0.904269 0.454298 0.459687 -0.910480 0.457505 0.459014 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 B F F F O 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 4.3252 9.4340 9.4116 9.4223 8.7683 0.5470 0.5567 0.5467 0.5455 8.9139 0.5449 8.9322 0.5501 0.5441 0.5424 8.9192 0.5489 8.9369 0.5514 8.9152 0.5426 8.9346 0.5325 0.5496 8.9043 0.5457 0.5403 8.9105 0.5425 0.5410 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6748 -0.4340 -0.4116 -0.4223 -0.7683 0.4530 0.4433 0.4533 0.4545 -0.9139 0.4551 -0.9322 0.4499 0.4559 0.4576 -0.9192 0.4511 -0.9369 0.4486 -0.9152 0.4574 -0.9346 0.4675 0.4504 -0.9043 0.4543 0.4597 -0.9105 0.4575 0.4590 3.7045 0.9712 0.9812 0.9721 1.8596 0.7937 0.8264 0.8223 0.8209 1.6278 0.8199 1.6083 0.8276 0.7836 0.8001 1.6205 0.7964 1.6007 0.8247 1.6285 0.7873 1.6444 0.8034 0.8244 1.6391 0.8191 0.7749 1.6317 0.8171 0.7754 3.7045 0.9712 0.9812 0.9721 1.8596 0.7937 0.8264 0.8223 0.8209 1.6278 0.8199 1.6083 0.8276 0.7836 0.8001 1.6205 0.7964 1.6007 0.8247 1.6285 0.7873 1.6444 0.8034 0.8244 1.6391 0.8191 0.7749 1.6317 0.8171 0.7754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8357 0.9308 0.9137 0.9463 0.7291 0.1323 0.7085 0.1149 0.1540 0.6688 0.1541 0.6670 0.6673 0.7677 0.1527 0.6681 0.7311 0.1593 0.7582 0.1523 0.6842 0.1404 0.7584 0.1471 0.6606 0.6709 0.1367 0.6805 0.7719 0.6689 0.7724 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013267678 -1010.059072636352 6.97111 -7.86283 -0.89171 11.12591 -12.44511 -1.31920 11.03604 -10.52769 0.50836 1.67148 4.24858 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7199,-1.2683,-.8539;-.2161,-.284,-1.7575;-2.1197,-1.2204,-.8904;-.2763,-2.519,-1.3337;-.3022,-1.0349,.5046;.6498,-1.1293,.609;1.468,1.3578,1.6646;-1.5281,2.5464,-1.0932;2.8893,-1.3075,-.6627;-3.2129,1.9963,-1.1659;-3.3138,1.7859,-.2122;2.6385,.4191,-1.0567;2.5564,.7541,-.1366;-3.1123,1.1347,-1.5828;1.7279,.3431,-1.3651;-.576,2.7525,-.967;-.1256,2.0277,-1.4123;2.4185,1.1739,1.5855;2.5193,.2607,1.9219;2.9616,-2.2331,-.3429;2.1083,-2.6221,-.5609;-.486,1.527,1.5186;-.4636,.6,1.1987;-.4731,2.048,.6861;-3.2913,1.3546,1.5101;-2.329,1.4656,1.6408;-3.4052,.4006,1.4474;2.7192,-1.5149,2.3256;2.818,-1.8432,1.4068;1.8304,-1.7841,2.5777; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.1966980539 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 2.158e-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 0.025 sec Total time needed 0.037 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7199,-1.2683,-.8539;-.2161,-.284,-1.7575;-2.1197,-1.2204,-.8904;-.2763,-2.519,-1.3337;-.3022,-1.0349,.5046;.6498,-1.1293,.609;1.468,1.3578,1.6646;-1.5281,2.5464,-1.0932;2.8893,-1.3075,-.6627;-3.2129,1.9963,-1.1659;-3.3138,1.7859,-.2122;2.6385,.4191,-1.0567;2.5564,.7541,-.1366;-3.1123,1.1347,-1.5828;1.7279,.3431,-1.3651;-.576,2.7525,-.967;-.1256,2.0277,-1.4123;2.4185,1.1739,1.5855;2.5193,.2607,1.9219;2.9616,-2.2331,-.3429;2.1083,-2.6221,-.5609;-.486,1.527,1.5186;-.4636,.6,1.1987;-.4731,2.048,.6861;-3.2913,1.3546,1.5101;-2.329,1.4656,1.6408;-3.4052,.4006,1.4474;2.7192,-1.5149,2.3256;2.818,-1.8432,1.4068;1.8304,-1.7841,2.5777; 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 2166 GEPOL Volume 1393.7800 GEPOL Surface-area 1030.8476 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14804143 1055.19669805 -2065.34473948 -3517.88843769 1452.54369820 -0.13383150 -2014.07110315 1003.92306172 2.00620065 60.999953890133 60.999953890133 121.999907780266 -64.214988842402 -5.520639465176 -69.735628307578 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3468 -681.2105 -681.1635 -530.1398 -530.0592 -530.0520 -530.0412 -529.9861 -529.9769 -529.9480 -529.8365 -529.7684 -191.5633 -35.1568 -33.8955 -33.8125 -30.4039 -30.3050 -30.0062 -29.9822 -29.9127 -29.8303 -29.6313 -29.4895 -29.3638 -16.9296 -15.9660 -15.9001 -15.7985 -15.7498 -15.7017 -15.6657 -15.6380 -15.5746 -15.4888 -14.7937 -14.6244 -13.0511 -12.8074 -12.6802 -12.5780 -12.5012 -12.4292 -12.3655 -12.2597 -12.1923 -12.0854 -11.8883 -11.5954 -11.5548 -11.1478 -10.7490 -10.0287 -9.9945 -9.9564 -9.9401 -9.9081 -9.8487 -9.7703 -9.7004 -9.6358 2.4748 3.4503 4.1652 4.7524 5.0821 5.9167 6.1031 6.6025 7.1069 7.5054 8.0461 8.1470 8.2127 8.7006 8.8894 9.1857 9.3292 9.4581 9.5706 9.6106 10.6991 13.3039 13.4077 14.3988 15.5233 22.2220 22.4692 23.0799 23.8217 23.8860 24.0238 24.1191 24.2730 25.0457 25.4136 25.4993 25.7952 26.0138 26.1335 26.3677 26.6103 26.9794 27.3506 27.5310 27.8551 28.1063 28.3605 28.6853 28.7551 28.9961 29.3607 30.2001 30.4679 30.6095 30.8827 31.0700 31.1653 31.5384 31.6736 32.0596 32.2243 32.5833 32.6999 33.0009 33.1964 33.3576 33.6377 33.9673 34.2346 34.4496 34.9877 35.5651 35.9871 36.6457 37.0759 37.2472 37.5672 38.2223 38.4601 39.4408 39.7071 40.4119 40.9396 41.1149 41.4906 43.2387 45.0284 46.6684 46.8064 47.5544 47.8875 48.1319 48.2058 48.2453 48.2868 48.3717 48.4223 48.5005 48.6542 48.6599 48.7273 48.7889 48.8319 48.9199 49.0025 49.0969 49.1763 49.2789 49.3206 49.3775 49.4168 49.5484 49.7437 49.9216 50.2882 50.5213 50.7987 51.1958 51.9338 52.1897 52.9169 53.7305 54.2339 54.4058 54.7154 55.2948 55.5999 56.5718 57.3494 63.4600 65.9728 67.0085 67.4726 67.6487 68.2197 68.4143 69.0620 69.2581 69.4419 70.2820 70.7435 72.0084 73.3087 73.4899 73.9751 74.2692 74.3250 74.4897 74.6585 74.8287 75.6796 84.3652 87.5156 89.0481 89.3976 270.8454 687.4698 687.9617 692.8872 693.3701 693.6854 693.7380 695.4782 696.3654 696.8699 890.3719 891.4679 898.7168 -1.0000000 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 B F F F O 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 0.674624 -0.433447 -0.412041 -0.423303 -0.767772 0.453198 0.442987 0.453616 0.454510 -0.914023 0.455118 -0.932048 0.450271 0.455966 0.457403 -0.919210 0.451095 -0.936433 0.448715 -0.915170 0.457350 -0.935234 0.468030 0.450008 -0.904561 0.454531 0.459546 -0.910470 0.457621 0.459124 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 B F F F O 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 4.3254 9.4334 9.4120 9.4233 8.7678 0.5468 0.5570 0.5464 0.5455 8.9140 0.5449 8.9320 0.5497 0.5440 0.5426 8.9192 0.5489 8.9364 0.5513 8.9152 0.5427 8.9352 0.5320 0.5500 8.9046 0.5455 0.5405 8.9105 0.5424 0.5409 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6746 -0.4334 -0.4120 -0.4233 -0.7678 0.4532 0.4430 0.4536 0.4545 -0.9140 0.4551 -0.9320 0.4503 0.4560 0.4574 -0.9192 0.4511 -0.9364 0.4487 -0.9152 0.4573 -0.9352 0.4680 0.4500 -0.9046 0.4545 0.4595 -0.9105 0.4576 0.4591 3.7047 0.9717 0.9807 0.9707 1.8601 0.7934 0.8265 0.8220 0.8209 1.6277 0.8200 1.6086 0.8272 0.7836 0.8001 1.6207 0.7962 1.6013 0.8247 1.6285 0.7871 1.6434 0.8029 0.8249 1.6389 0.8189 0.7750 1.6319 0.8169 0.7753 3.7047 0.9717 0.9807 0.9707 1.8601 0.7934 0.8265 0.8220 0.8209 1.6277 0.8200 1.6086 0.8272 0.7836 0.8001 1.6207 0.7962 1.6013 0.8247 1.6285 0.7871 1.6434 0.8029 0.8249 1.6389 0.8189 0.7750 1.6319 0.8169 0.7753 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8376 0.9302 0.9128 0.9464 0.7291 0.1329 0.7093 0.1142 0.1541 0.6684 0.1546 0.6666 0.6670 0.7676 0.1531 0.6675 0.7319 0.1596 0.7585 0.1529 0.6836 0.1410 0.7588 0.1471 0.6595 0.6708 0.1373 0.6797 0.7720 0.6687 0.7723 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013262445 -1010.059152570970 7.00702 -7.87911 -0.87209 11.13077 -12.46164 -1.33087 11.02396 -10.51001 0.51395 1.67209 4.25012 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.721,-1.27,-.8529;-.2168,-.2847,-1.7549;-2.1209,-1.2226,-.8901;-.2766,-2.5199,-1.3334;-.3039,-1.0379,.5062;.648,-1.1332,.6112;1.4693,1.3577,1.6597;-1.5287,2.5463,-1.0953;2.8897,-1.3046,-.6618;-3.2127,1.9964,-1.1645;-3.3134,1.787,-.2105;2.6394,.421,-1.0572;2.5595,.7549,-.1363;-3.1094,1.1344,-1.5801;1.728,.3449,-1.3637;-.5773,2.7551,-.9677;-.1247,2.0342,-1.4175;2.4196,1.1711,1.5859;2.517,.2571,1.9217;2.9631,-2.23,-.341;2.1115,-2.6213,-.5629;-.4866,1.5252,1.516;-.4656,.5984,1.195;-.4739,2.0479,.6847;-3.2905,1.3558,1.512;-2.3271,1.4647,1.6389;-3.4068,.4021,1.4496;2.7188,-1.5169,2.3274;2.8177,-1.8422,1.4074;1.8286,-1.7837,2.5775; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.0857219988 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 2.157e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.045 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.721,-1.27,-.8529;-.2168,-.2847,-1.7549;-2.1209,-1.2226,-.8901;-.2766,-2.5199,-1.3334;-.3039,-1.0379,.5062;.648,-1.1332,.6112;1.4693,1.3577,1.6597;-1.5287,2.5463,-1.0953;2.8897,-1.3046,-.6618;-3.2127,1.9964,-1.1645;-3.3134,1.787,-.2105;2.6394,.421,-1.0572;2.5595,.7549,-.1363;-3.1094,1.1344,-1.5801;1.728,.3449,-1.3637;-.5773,2.7551,-.9677;-.1247,2.0342,-1.4175;2.4196,1.1711,1.5859;2.517,.2571,1.9217;2.9631,-2.23,-.341;2.1115,-2.6213,-.5629;-.4866,1.5252,1.516;-.4656,.5984,1.195;-.4739,2.0479,.6847;-3.2905,1.3558,1.512;-2.3271,1.4647,1.6389;-3.4068,.4021,1.4496;2.7188,-1.5169,2.3274;2.8177,-1.8422,1.4074;1.8286,-1.7837,2.5775; 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 2164 GEPOL Volume 1393.7878 GEPOL Surface-area 1030.7885 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14803293 1055.08572200 -2065.23375493 -3517.66293193 1452.42917700 -0.13389251 -2014.06816989 1003.92013696 2.00620358 60.999954326567 60.999954326567 121.999908653134 -64.214667600823 -5.520635538077 -69.735303138900 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3443 -681.2104 -681.1620 -530.1374 -530.0615 -530.0504 -530.0422 -529.9872 -529.9760 -529.9492 -529.8378 -529.7674 -191.5615 -35.1564 -33.8951 -33.8117 -30.4030 -30.3044 -30.0033 -29.9817 -29.9114 -29.8293 -29.6297 -29.4873 -29.3622 -16.9282 -15.9654 -15.8997 -15.7976 -15.7481 -15.7016 -15.6639 -15.6372 -15.5765 -15.4901 -14.7929 -14.6244 -13.0490 -12.8050 -12.6795 -12.5774 -12.4987 -12.4271 -12.3656 -12.2591 -12.1912 -12.0861 -11.8896 -11.5952 -11.5544 -11.1467 -10.7468 -10.0259 -9.9930 -9.9576 -9.9396 -9.9076 -9.8487 -9.7699 -9.7021 -9.6343 2.4733 3.4484 4.1616 4.7507 5.0819 5.9147 6.1018 6.6025 7.1094 7.5037 8.0488 8.1467 8.2116 8.7017 8.8918 9.1866 9.3270 9.4615 9.5726 9.6096 10.7046 13.3007 13.4139 14.3998 15.5251 22.2212 22.4718 23.0808 23.8214 23.8845 24.0262 24.1197 24.2768 25.0435 25.4103 25.4963 25.7959 26.0083 26.1305 26.3696 26.6066 26.9795 27.3495 27.5299 27.8548 28.1012 28.3581 28.6843 28.7534 28.9955 29.3554 30.1936 30.4635 30.6081 30.8841 31.0724 31.1697 31.5406 31.6736 32.0623 32.2282 32.5868 32.7089 33.0013 33.1898 33.3567 33.6374 33.9680 34.2389 34.4483 34.9888 35.5626 35.9911 36.6494 37.0763 37.2472 37.5672 38.2351 38.4672 39.4258 39.6986 40.3952 40.9416 41.1121 41.4667 43.2336 45.0357 46.6670 46.8044 47.5541 47.8928 48.1326 48.2080 48.2439 48.2915 48.3734 48.4245 48.5048 48.6543 48.6615 48.7279 48.7895 48.8324 48.9172 49.0015 49.0976 49.1787 49.2802 49.3245 49.3778 49.4206 49.5476 49.7438 49.9227 50.2884 50.5091 50.7921 51.1872 51.9319 52.1870 52.9152 53.7344 54.2315 54.3989 54.7115 55.2924 55.6054 56.5779 57.3511 63.4515 65.9818 67.0219 67.4796 67.6486 68.2366 68.4125 69.0690 69.2484 69.4383 70.2773 70.7508 72.0042 73.3161 73.4968 73.9723 74.2718 74.3169 74.4924 74.6686 74.8238 75.6762 84.3606 87.5219 89.0503 89.3986 270.8460 687.4700 687.9594 692.9012 693.3757 693.6871 693.7465 695.4752 696.3721 696.8769 890.3788 891.4717 898.7272 -1.0000000 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 B F F F O 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 0.674534 -0.433347 -0.412086 -0.423225 -0.768029 0.453265 0.442960 0.453697 0.454548 -0.913970 0.455053 -0.932009 0.450361 0.455984 0.457330 -0.919158 0.451104 -0.936427 0.448730 -0.915130 0.457372 -0.935337 0.468196 0.450066 -0.904787 0.454529 0.459474 -0.910565 0.457728 0.459139 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 B F F F O 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 4.3255 9.4333 9.4121 9.4232 8.7680 0.5467 0.5570 0.5463 0.5455 8.9140 0.5449 8.9320 0.5496 0.5440 0.5427 8.9192 0.5489 8.9364 0.5513 8.9151 0.5426 8.9353 0.5318 0.5499 8.9048 0.5455 0.5405 8.9106 0.5423 0.5409 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6745 -0.4333 -0.4121 -0.4232 -0.7680 0.4533 0.4430 0.4537 0.4545 -0.9140 0.4551 -0.9320 0.4504 0.4560 0.4573 -0.9192 0.4511 -0.9364 0.4487 -0.9151 0.4574 -0.9353 0.4682 0.4501 -0.9048 0.4545 0.4595 -0.9106 0.4577 0.4591 3.7049 0.9717 0.9806 0.9708 1.8598 0.7933 0.8265 0.8219 0.8209 1.6279 0.8201 1.6087 0.8271 0.7836 0.8001 1.6207 0.7959 1.6013 0.8247 1.6286 0.7870 1.6434 0.8028 0.8249 1.6386 0.8190 0.7751 1.6319 0.8169 0.7753 3.7049 0.9717 0.9806 0.9708 1.8598 0.7933 0.8265 0.8219 0.8209 1.6279 0.8201 1.6087 0.8271 0.7836 0.8001 1.6207 0.7959 1.6013 0.8247 1.6286 0.7870 1.6434 0.8028 0.8249 1.6386 0.8190 0.7751 1.6319 0.8169 0.7753 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8383 0.9301 0.9131 0.9458 0.7292 0.1332 0.7094 0.1139 0.1543 0.6681 0.1548 0.6663 0.6669 0.7675 0.1532 0.6672 0.7321 0.1598 0.7589 0.1529 0.6833 0.1414 0.7589 0.1473 0.6591 0.6707 0.1380 0.6791 0.7721 0.6684 0.7723 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013258961 -1010.059167154491 7.01517 -7.88359 -0.86842 11.14689 -12.47144 -1.32455 11.00353 -10.50700 0.49653 1.65986 4.21902 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.721,-1.27,-.8529;-.2168,-.2847,-1.7549;-2.1209,-1.2226,-.8901;-.2766,-2.5199,-1.3334;-.3039,-1.0379,.5062;.648,-1.1332,.6112;1.4693,1.3577,1.6597;-1.5287,2.5463,-1.0953;2.8897,-1.3046,-.6618;-3.2127,1.9964,-1.1645;-3.3134,1.787,-.2105;2.6394,.421,-1.0572;2.5595,.7549,-.1363;-3.1094,1.1344,-1.5801;1.728,.3449,-1.3637;-.5773,2.7551,-.9677;-.1247,2.0342,-1.4175;2.4196,1.1711,1.5859;2.517,.2571,1.9217;2.9631,-2.23,-.341;2.1115,-2.6213,-.5629;-.4866,1.5252,1.516;-.4656,.5984,1.195;-.4739,2.0479,.6847;-3.2905,1.3558,1.512;-2.3271,1.4647,1.6389;-3.4068,.4021,1.4496;2.7188,-1.5169,2.3274;2.8177,-1.8422,1.4074;1.8286,-1.7837,2.5775; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1055.0857219988 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 2.157e-02 Time for diagonalization 0.031 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.059 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.721,-1.27,-.8529;-.2168,-.2847,-1.7549;-2.1209,-1.2226,-.8901;-.2766,-2.5199,-1.3334;-.3039,-1.0379,.5062;.648,-1.1332,.6112;1.4693,1.3577,1.6597;-1.5287,2.5463,-1.0953;2.8897,-1.3046,-.6618;-3.2127,1.9964,-1.1645;-3.3134,1.787,-.2105;2.6394,.421,-1.0572;2.5595,.7549,-.1363;-3.1094,1.1344,-1.5801;1.728,.3449,-1.3637;-.5773,2.7551,-.9677;-.1247,2.0342,-1.4175;2.4196,1.1711,1.5859;2.517,.2571,1.9217;2.9631,-2.23,-.341;2.1115,-2.6213,-.5629;-.4866,1.5252,1.516;-.4656,.5984,1.195;-.4739,2.0479,.6847;-3.2905,1.3558,1.512;-2.3271,1.4647,1.6389;-3.4068,.4021,1.4496;2.7188,-1.5169,2.3274;2.8177,-1.8422,1.4074;1.8286,-1.7837,2.5775; 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 2164 GEPOL Volume 1393.7878 GEPOL Surface-area 1030.7885 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14804765 1055.08572200 -2065.23376965 -3517.66378526 1452.43001561 -0.13389276 -2014.06917138 1003.92112373 2.00620260 60.999954327656 60.999954327656 121.999908655312 -64.214694977609 -5.520636576155 -69.735331553763 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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