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:-.3398,-1.4494,1.1607;-.0556,-1.2736,2.5127;.7507,-2.0257,.5122;-1.4671,-2.2442,.9937;-.6555,-.101,.5846;-.88,-.1125,-.434;.065,.6393,.727;2.2622,1.0017,-.2153;.5517,2.5404,.6293;1.4483,-1.3407,-2.8112;-.396,3.7674,.0683;-1.028,3.3149,-.5359;-1.1319,-.098,-1.8652;-.2261,-.1993,-2.2703;.1593,4.2979,-.5105;-1.6264,-.9303,-2.0579;1.0425,1.7055,.8655;1.2669,1.7225,1.8263;2.8733,.5244,-.8116;3.0901,-.282,-.334;1.3115,-.3882,-2.82;1.8908,-.0482,-2.0962;-2.3969,-2.4816,-2.1543;-3.3443,-2.3285,-2.0805;-2.1501,-2.8346,-1.2925;-2.1366,2.5017,-1.6021;-2.939,2.382,-1.0853;-1.8083,1.5971,-1.7582;1.5764,1.3446,3.4854;2.5106,1.1186,3.5451;1.128,.493,3.5261; 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 1061.1289020754 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 1.956e-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:-.3398,-1.4494,1.1607;-.0556,-1.2736,2.5127;.7507,-2.0257,.5122;-1.4671,-2.2442,.9937;-.6555,-.101,.5846;-.88,-.1125,-.434;.065,.6393,.727;2.2622,1.0017,-.2153;.5517,2.5404,.6293;1.4483,-1.3407,-2.8112;-.396,3.7674,.0683;-1.028,3.3149,-.5359;-1.1319,-.098,-1.8652;-.2261,-.1993,-2.2703;.1593,4.2979,-.5105;-1.6264,-.9303,-2.0579;1.0425,1.7055,.8655;1.2669,1.7225,1.8263;2.8733,.5244,-.8116;3.0901,-.282,-.334;1.3115,-.3882,-2.82;1.8908,-.0482,-2.0962;-2.3969,-2.4816,-2.1543;-3.3443,-2.3285,-2.0805;-2.1501,-2.8346,-1.2925;-2.1366,2.5017,-1.6021;-2.939,2.382,-1.0853;-1.8083,1.5971,-1.7582;1.5764,1.3446,3.4854;2.5106,1.1186,3.5451;1.128,.493,3.5261; 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 2204 GEPOL Volume 1390.9121 GEPOL Surface-area 1044.8391 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59911539 1061.12890208 -2071.72801747 -3514.89780910 1443.16979163 -0.08396546 -2014.96096669 1004.36185129 2.00621018 61.000052739456 61.000052739456 122.000105478912 -64.270078099564 -5.530776815532 -69.800854915097 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 -681.6626 -681.6300 -681.5377 -531.0054 -530.5914 -530.5846 -530.4517 -530.4267 -530.1976 -530.1821 -530.1765 -530.1587 -192.1904 -35.6554 -34.3820 -34.2837 -31.3784 -30.7179 -30.6128 -30.4303 -30.3728 -30.3026 -29.9422 -29.7798 -29.7131 -17.6368 -17.1846 -16.4970 -16.3701 -16.1763 -16.1643 -16.0348 -16.0161 -15.9586 -15.9253 -15.8783 -15.2552 -14.9913 -13.6581 -13.4649 -13.0100 -12.8662 -12.7874 -12.6836 -12.6423 -12.4139 -12.2612 -12.1336 -12.0451 -11.7697 -11.6074 -11.5052 -11.1627 -10.5014 -10.4248 -10.3801 -10.2621 -10.0945 -10.0756 -10.0591 -9.9737 2.9422 3.5532 4.0262 4.0737 4.9324 5.3078 5.6845 5.9327 6.0231 6.7548 7.2792 7.5606 7.8703 7.9903 8.5362 8.7432 9.3171 9.3883 9.9427 10.0942 10.3497 10.7656 11.5441 13.0369 13.9333 14.9827 21.3282 22.3629 22.7121 22.9519 23.4534 23.5678 23.6418 24.0039 24.5037 24.5591 25.0683 25.4453 25.5982 25.8985 26.0497 26.2633 26.5395 26.8137 27.1772 27.6066 27.7606 27.8323 28.0648 28.2916 28.4855 29.2025 29.5738 29.8687 30.4418 30.6483 30.7960 31.2739 31.4390 31.7545 32.0651 32.2282 32.4734 32.6011 32.7396 32.8212 33.0295 33.3817 33.5165 33.6795 33.8602 34.1085 34.6829 34.9842 35.4501 35.6054 35.9309 36.4913 36.5808 36.9596 37.2275 37.7170 37.7869 38.9965 39.8331 40.2691 41.2989 42.3385 45.2003 46.0254 46.3400 46.8661 47.4865 47.7521 47.8216 47.8495 47.9326 48.1124 48.1406 48.1961 48.2098 48.3685 48.4048 48.4699 48.5310 48.5466 48.6255 48.7106 48.7537 48.7814 48.8325 48.9669 49.0417 49.1295 49.2266 49.2901 49.3363 50.5695 51.7896 52.0447 52.2771 52.4320 52.7681 53.2904 53.9440 54.1627 54.3890 54.5305 55.3132 56.6276 60.5869 65.0456 65.0924 66.9318 67.1633 67.7986 68.0411 68.7907 69.3454 69.6839 69.9652 72.3864 72.6368 72.7497 72.9142 74.1202 74.2821 74.7066 75.2651 76.1521 76.5603 77.6370 80.9576 82.4804 87.9734 89.0302 89.0693 270.3586 687.7117 688.2617 690.2518 690.6956 692.8909 694.8163 696.2718 697.7043 699.5360 890.5358 891.2489 899.1929 -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 0.701937 -0.398084 -0.400879 -0.396529 -0.825981 0.529159 0.527362 0.471921 0.483444 0.461649 -0.911389 0.464762 -0.940659 0.479739 0.463368 0.477205 -0.939595 0.479332 -0.909207 0.460531 -0.912383 0.465102 -0.870874 0.473638 0.470178 -0.906386 0.462524 0.471175 -0.871511 0.473350 0.467102 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 4.2981 9.3981 9.4009 9.3965 8.8260 0.4708 0.4726 0.5281 0.5166 0.5384 8.9114 0.5352 8.9407 0.5203 0.5366 0.5228 8.9396 0.5207 8.9092 0.5395 8.9124 0.5349 8.8709 0.5264 0.5298 8.9064 0.5375 0.5288 8.8715 0.5266 0.5329 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 0.7019 -0.3981 -0.4009 -0.3965 -0.8260 0.5292 0.5274 0.4719 0.4834 0.4616 -0.9114 0.4648 -0.9407 0.4797 0.4634 0.4772 -0.9396 0.4793 -0.9092 0.4605 -0.9124 0.4651 -0.8709 0.4736 0.4702 -0.9064 0.4625 0.4712 -0.8715 0.4734 0.4671 3.6687 1.0019 1.0017 1.0021 1.8023 0.7384 0.7403 0.7978 0.7943 0.7714 1.6395 0.8102 1.6650 0.7973 0.7694 0.7983 1.6698 0.7945 1.6416 0.7740 1.6382 0.8106 1.6858 0.7602 0.7732 1.6422 0.7701 0.7963 1.6838 0.7604 0.7789 3.6687 1.0019 1.0017 1.0021 1.8023 0.7384 0.7403 0.7978 0.7943 0.7714 1.6395 0.8102 1.6650 0.7973 0.7694 0.7983 1.6698 0.7945 1.6416 0.7740 1.6382 0.8106 1.6858 0.7602 0.7732 1.6422 0.7701 0.7963 1.6838 0.7604 0.7789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9362 0.9612 0.9445 0.7671 0.4889 0.4880 0.2388 0.2441 0.1234 0.6729 0.1862 0.6033 0.7710 0.6532 0.7706 0.1569 0.6067 0.6376 0.1090 0.1869 0.1572 0.6335 0.1574 0.7706 0.1638 0.6466 0.7620 0.7475 0.7716 0.6843 0.7624 0.7454 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 16 7 16 7 18 8 10 8 16 9 20 10 11 10 14 11 25 12 13 12 15 12 27 13 20 15 22 16 17 17 28 18 19 18 21 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012609460 -1010.510065823126 2.29332 -2.34150 -0.04818 16.76821 -16.46561 0.30261 -12.24334 12.00770 -0.23564 0.38654 0.98252 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:-.3364,-1.4533,1.1594;-.049,-1.2783,2.5113;.751,-2.0298,.5067;-1.4655,-2.2487,.9973;-.6527,-.1062,.5836;-.8792,-.115,-.4348;.0659,.6361,.7264;2.2617,1.0009,-.2142;.5506,2.5389,.6261;1.4487,-1.3425,-2.805;-.3953,3.7681,.0687;-1.0298,3.3187,-.5362;-1.132,-.0954,-1.8668;-.2269,-.2037,-2.2722;.1603,4.2989,-.5104;-1.6295,-.9266,-2.0564;1.0417,1.705,.8648;1.2639,1.723,1.826;2.8743,.5235,-.8091;3.0882,-.284,-.3311;1.3126,-.3896,-2.8172;1.8895,-.0486,-2.0924;-2.3955,-2.4783,-2.1549;-3.3435,-2.3241,-2.0852;-2.1538,-2.8363,-1.2935;-2.1382,2.5052,-1.602;-2.9392,2.3839,-1.0831;-1.8111,1.6001,-1.759;1.5755,1.3493,3.487;2.5108,1.1255,3.5388;1.1287,.4964,3.5298; 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 1060.9094321936 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.958e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.3364,-1.4533,1.1594;-.049,-1.2783,2.5113;.751,-2.0298,.5067;-1.4655,-2.2487,.9973;-.6527,-.1062,.5836;-.8792,-.115,-.4348;.0659,.6361,.7264;2.2617,1.0009,-.2142;.5506,2.5389,.6261;1.4487,-1.3425,-2.805;-.3953,3.7681,.0687;-1.0298,3.3187,-.5362;-1.132,-.0954,-1.8668;-.2269,-.2037,-2.2722;.1603,4.2989,-.5104;-1.6295,-.9266,-2.0564;1.0417,1.705,.8648;1.2639,1.723,1.826;2.8743,.5235,-.8091;3.0882,-.284,-.3311;1.3126,-.3896,-2.8172;1.8895,-.0486,-2.0924;-2.3955,-2.4783,-2.1549;-3.3435,-2.3241,-2.0852;-2.1538,-2.8363,-1.2935;-2.1382,2.5052,-1.602;-2.9392,2.3839,-1.0831;-1.8111,1.6001,-1.759;1.5755,1.3493,3.487;2.5108,1.1255,3.5388;1.1287,.4964,3.5298; 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 2206 GEPOL Volume 1391.3471 GEPOL Surface-area 1045.2533 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59910902 1060.90943219 -2071.50854121 -3514.45635977 1442.94781855 -0.08416513 -2014.95023173 1004.35112271 2.00622092 61.000051052478 61.000051052478 122.000102104956 -64.268819936581 -5.530648648444 -69.799468585025 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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-16.0311 -16.0101 -15.9519 -15.9246 -15.8728 -15.2533 -14.9813 -13.6543 -13.4669 -13.0092 -12.8645 -12.7832 -12.6815 -12.6390 -12.4138 -12.2629 -12.1278 -12.0471 -11.7698 -11.6088 -11.5016 -11.1609 -10.5021 -10.4233 -10.3794 -10.2617 -10.0963 -10.0739 -10.0573 -9.9747 2.9394 3.5493 4.0220 4.0708 4.9297 5.3055 5.6825 5.9294 6.0182 6.7532 7.2760 7.5658 7.8661 7.9870 8.5375 8.7239 9.3124 9.3883 9.9448 10.0897 10.3376 10.7606 11.5632 13.0376 13.9199 14.9753 21.3200 22.3714 22.7126 22.9494 23.4540 23.5683 23.6414 24.0005 24.4974 24.5572 25.0686 25.4411 25.5926 25.8971 26.0524 26.2601 26.5410 26.8073 27.1737 27.6080 27.7672 27.8379 28.0752 28.2990 28.4799 29.2102 29.5784 29.8715 30.4437 30.6390 30.8002 31.2734 31.4278 31.7506 32.0543 32.2155 32.4697 32.6127 32.7484 32.8259 33.0321 33.3754 33.5111 33.6856 33.8591 34.1108 34.6824 34.9845 35.4518 35.6062 35.9319 36.4930 36.5844 36.9582 37.2248 37.7132 37.7908 38.9912 39.8407 40.2468 41.2891 42.3375 45.2090 46.0039 46.3572 46.8593 47.4845 47.7507 47.8213 47.8505 47.9340 48.1108 48.1401 48.1921 48.2021 48.3671 48.4049 48.4670 48.5392 48.5500 48.6244 48.7105 48.7537 48.7810 48.8163 48.9574 49.0400 49.1282 49.2275 49.2871 49.3296 50.5596 51.7874 52.0520 52.2780 52.4284 52.7595 53.2639 53.9438 54.1643 54.3874 54.5255 55.3028 56.6349 60.6176 65.0383 65.0723 66.9060 67.1570 67.7888 68.0255 68.7733 69.3383 69.6710 69.9667 72.3732 72.6190 72.7424 72.9251 74.1044 74.2868 74.6999 75.2489 76.1563 76.5697 77.6272 80.9246 82.4828 87.9728 88.9903 89.0652 270.3579 687.7022 688.2548 690.2436 690.6977 692.8924 694.8165 696.2789 697.7071 699.5150 890.5276 891.2381 899.1829 -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 0.702116 -0.398457 -0.400573 -0.397588 -0.825358 0.529006 0.527489 0.471898 0.483451 0.461686 -0.911260 0.464768 -0.940489 0.479592 0.463368 0.477178 -0.939690 0.479239 -0.909144 0.460460 -0.912334 0.464997 -0.870733 0.473693 0.470234 -0.906209 0.462541 0.471064 -0.871356 0.473317 0.467092 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 4.2979 9.3985 9.4006 9.3976 8.8254 0.4710 0.4725 0.5281 0.5165 0.5383 8.9113 0.5352 8.9405 0.5204 0.5366 0.5228 8.9397 0.5208 8.9091 0.5395 8.9123 0.5350 8.8707 0.5263 0.5298 8.9062 0.5375 0.5289 8.8714 0.5267 0.5329 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 0.7021 -0.3985 -0.4006 -0.3976 -0.8254 0.5290 0.5275 0.4719 0.4835 0.4617 -0.9113 0.4648 -0.9405 0.4796 0.4634 0.4772 -0.9397 0.4792 -0.9091 0.4605 -0.9123 0.4650 -0.8707 0.4737 0.4702 -0.9062 0.4625 0.4711 -0.8714 0.4733 0.4671 3.6685 1.0014 1.0021 1.0006 1.8031 0.7386 0.7402 0.7978 0.7944 0.7714 1.6399 0.8101 1.6654 0.7973 0.7693 0.7982 1.6696 0.7946 1.6417 0.7741 1.6383 0.8108 1.6860 0.7601 0.7730 1.6424 0.7701 0.7964 1.6839 0.7604 0.7788 3.6685 1.0014 1.0021 1.0006 1.8031 0.7386 0.7402 0.7978 0.7944 0.7714 1.6399 0.8101 1.6654 0.7973 0.7693 0.7982 1.6696 0.7946 1.6417 0.7741 1.6383 0.8108 1.6860 0.7601 0.7730 1.6424 0.7701 0.7964 1.6839 0.7604 0.7788 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9360 0.9615 0.9433 0.7681 0.4887 0.4880 0.2394 0.2440 0.1235 0.6728 0.1865 0.6030 0.7710 0.6531 0.7706 0.1569 0.6069 0.6375 0.1089 0.1868 0.1573 0.6337 0.1574 0.7706 0.1640 0.6467 0.7619 0.7476 0.7717 0.6846 0.7624 0.7457 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 16 7 16 7 18 8 10 8 16 9 20 10 11 10 14 11 25 12 13 12 15 12 27 13 20 15 22 16 17 17 28 18 19 18 21 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012606183 -1010.510111771808 2.25432 -2.32264 -0.06832 16.80368 -16.49661 0.30707 -12.23692 11.99435 -0.24257 0.39724 1.00971 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:-.328,-1.462,1.1577;-.0372,-1.2862,2.5095;.756,-2.0391,.5012;-1.4589,-2.2601,1.0038;-.6471,-.1179,.5818;-.8768,-.1225,-.4365;.0664,.629,.7254;2.2606,.9987,-.2107;.5456,2.5368,.6218;1.4457,-1.349,-2.7943;-.3947,3.77,.0688;-1.0313,3.3242,-.5376;-1.1346,-.091,-1.8683;-.2285,-.1965,-2.273;.162,4.3004,-.5106;-1.6267,-.9253,-2.0597;1.038,1.7039,.8623;1.2605,1.7239,1.8231;2.874,.5211,-.8049;3.0865,-.2867,-.3257;1.312,-.3956,-2.8107;1.889,-.0543,-2.0866;-2.3968,-2.4721,-2.1591;-3.3446,-2.3137,-2.0918;-2.1594,-2.8339,-1.298;-2.1421,2.5123,-1.6013;-2.9414,2.389,-1.0796;-1.8162,1.6067,-1.7584;1.5739,1.3595,3.4872;2.5104,1.1387,3.532;1.1295,.505,3.5344; 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 1060.4633940973 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 1.961e-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:-.328,-1.462,1.1577;-.0372,-1.2862,2.5095;.756,-2.0391,.5012;-1.4589,-2.2601,1.0038;-.6471,-.1179,.5818;-.8768,-.1225,-.4365;.0664,.629,.7254;2.2606,.9987,-.2107;.5456,2.5368,.6218;1.4457,-1.349,-2.7943;-.3947,3.77,.0688;-1.0313,3.3242,-.5376;-1.1346,-.091,-1.8683;-.2285,-.1965,-2.273;.162,4.3004,-.5106;-1.6267,-.9253,-2.0597;1.038,1.7039,.8623;1.2605,1.7239,1.8231;2.874,.5211,-.8049;3.0865,-.2867,-.3257;1.312,-.3956,-2.8107;1.889,-.0543,-2.0866;-2.3968,-2.4721,-2.1591;-3.3446,-2.3137,-2.0918;-2.1594,-2.8339,-1.298;-2.1421,2.5123,-1.6013;-2.9414,2.389,-1.0796;-1.8162,1.6067,-1.7584;1.5739,1.3595,3.4872;2.5104,1.1387,3.532;1.1295,.505,3.5344; 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 2206 GEPOL Volume 1392.1358 GEPOL Surface-area 1046.0561 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59905520 1060.46339410 -2071.06244930 -3513.55875455 1442.49630525 -0.08441143 -2014.94071923 1004.34166403 2.00623034 61.000051544330 61.000051544330 122.000103088660 -64.267605456988 -5.530492922423 -69.798098379411 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 -681.6489 -681.5994 -681.5436 -531.0192 -530.5968 -530.5865 -530.4519 -530.4228 -530.2095 -530.1830 -530.1764 -530.1630 -192.1880 -35.6348 -34.3488 -34.2820 -31.3841 -30.7135 -30.6110 -30.4279 -30.3694 -30.2985 -29.9400 -29.7779 -29.7092 -17.6491 -17.1783 -16.4918 -16.3469 -16.1754 -16.1622 -16.0225 -16.0039 -15.9450 -15.9211 -15.8677 -15.2499 -14.9651 -13.6487 -13.4722 -13.0076 -12.8634 -12.7766 -12.6775 -12.6356 -12.4172 -12.2635 -12.1178 -12.0500 -11.7711 -11.6116 -11.4953 -11.1603 -10.5042 -10.4224 -10.3803 -10.2630 -10.0983 -10.0726 -10.0575 -9.9729 2.9345 3.5424 4.0166 4.0680 4.9268 5.3019 5.6789 5.9245 6.0098 6.7524 7.2710 7.5759 7.8558 7.9833 8.5429 8.6955 9.3068 9.3893 9.9495 10.0833 10.3198 10.7565 11.5944 13.0378 13.9027 14.9637 21.3182 22.3799 22.7140 22.9404 23.4542 23.5630 23.6376 23.9919 24.4928 24.5580 25.0727 25.4391 25.5885 25.8991 26.0574 26.2534 26.5334 26.8045 27.1663 27.6156 27.7725 27.8455 28.0823 28.3009 28.4715 29.2210 29.5859 29.8717 30.4440 30.6488 30.8086 31.2707 31.4179 31.7443 32.0461 32.2060 32.4729 32.6067 32.7502 32.8315 33.0352 33.3626 33.4964 33.6999 33.8609 34.1168 34.6812 34.9892 35.4517 35.6174 35.9334 36.4925 36.5910 36.9547 37.2188 37.7086 37.7989 38.9944 39.8151 40.2097 41.2734 42.3346 45.2123 45.9781 46.3878 46.8588 47.4810 47.7448 47.8224 47.8495 47.9369 48.1088 48.1402 48.1821 48.1942 48.3622 48.4059 48.4622 48.5293 48.5547 48.6297 48.7050 48.7576 48.7737 48.7970 48.9460 49.0347 49.1214 49.2249 49.2781 49.3220 50.5501 51.7910 52.0661 52.2680 52.4184 52.7483 53.2124 53.9372 54.1721 54.3835 54.5207 55.2885 56.6429 60.6715 65.0218 65.0492 66.8507 67.1461 67.7887 67.9993 68.7616 69.3278 69.6536 69.9709 72.3759 72.6111 72.7429 72.9227 74.0847 74.2817 74.6892 75.2632 76.1687 76.5651 77.6062 80.8875 82.4836 87.9606 88.9337 89.0629 270.3547 687.6902 688.2406 690.2366 690.6944 692.9027 694.8136 696.2771 697.7129 699.4855 890.5126 891.2195 899.1593 -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 0.702469 -0.399109 -0.400081 -0.399409 -0.824262 0.528727 0.527694 0.471902 0.483501 0.461621 -0.911147 0.464826 -0.940327 0.479452 0.463391 0.477200 -0.939867 0.479100 -0.909243 0.460420 -0.912313 0.464954 -0.870502 0.473806 0.470328 -0.905810 0.462576 0.470858 -0.871149 0.473317 0.467076 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 4.2975 9.3991 9.4001 9.3994 8.8243 0.4713 0.4723 0.5281 0.5165 0.5384 8.9111 0.5352 8.9403 0.5205 0.5366 0.5228 8.9399 0.5209 8.9092 0.5396 8.9123 0.5350 8.8705 0.5262 0.5297 8.9058 0.5374 0.5291 8.8711 0.5267 0.5329 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 0.7025 -0.3991 -0.4001 -0.3994 -0.8243 0.5287 0.5277 0.4719 0.4835 0.4616 -0.9111 0.4648 -0.9403 0.4795 0.4634 0.4772 -0.9399 0.4791 -0.9092 0.4604 -0.9123 0.4650 -0.8705 0.4738 0.4703 -0.9058 0.4626 0.4709 -0.8711 0.4733 0.4671 3.6681 1.0004 1.0028 0.9980 1.8042 0.7391 0.7400 0.7978 0.7944 0.7715 1.6402 0.8100 1.6660 0.7974 0.7693 0.7981 1.6693 0.7948 1.6416 0.7741 1.6382 0.8108 1.6864 0.7600 0.7728 1.6430 0.7700 0.7965 1.6841 0.7604 0.7787 3.6681 1.0004 1.0028 0.9980 1.8042 0.7391 0.7400 0.7978 0.7944 0.7715 1.6402 0.8100 1.6660 0.7974 0.7693 0.7981 1.6693 0.7948 1.6416 0.7741 1.6382 0.8108 1.6864 0.7600 0.7728 1.6430 0.7700 0.7965 1.6841 0.7604 0.7787 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9357 0.9621 0.9413 0.7699 0.4881 0.4880 0.2405 0.2438 0.1237 0.6726 0.1871 0.6025 0.7710 0.6529 0.7705 0.1570 0.6073 0.6371 0.1087 0.1865 0.1576 0.6339 0.1574 0.7706 0.1640 0.6467 0.7618 0.7478 0.7717 0.6851 0.7623 0.7462 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 16 7 16 7 18 8 10 8 16 9 20 10 11 10 14 11 25 12 13 12 15 12 27 13 20 15 22 16 17 17 28 18 19 18 21 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012599440 -1010.510171837263 2.18116 -2.26304 -0.08188 16.89109 -16.56115 0.32994 -12.23373 11.98190 -0.25184 0.42307 1.07536 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:-.3164,-1.4735,1.1575;-.0232,-1.2937,2.5087;.7662,-2.0533,.5019;-1.4479,-2.2746,1.0104;-.6391,-.1325,.5798;-.8722,-.1319,-.4377;.0687,.6191,.7243;2.2585,.9954,-.2062;.5407,2.5348,.6156;1.4443,-1.3551,-2.7863;-.3944,3.7716,.0682;-1.0337,3.3286,-.5375;-1.136,-.0857,-1.868;-.2312,-.2017,-2.2732;.162,4.301,-.5121;-1.6358,-.9158,-2.0599;1.0324,1.7023,.8598;1.2537,1.7265,1.8205;2.8732,.5169,-.7987;3.0839,-.2902,-.3179;1.3113,-.4017,-2.805;1.8871,-.0598,-2.08;-2.3992,-2.4618,-2.1677;-3.3469,-2.3032,-2.1033;-2.1653,-2.8269,-1.307;-2.1462,2.5213,-1.6;-2.9442,2.3952,-1.0769;-1.8183,1.6164,-1.7567;1.5728,1.373,3.4858;2.5099,1.1548,3.527;1.131,.5177,3.5368; 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 1059.9361122991 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 1.962e-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:-.3164,-1.4735,1.1575;-.0232,-1.2937,2.5087;.7662,-2.0533,.5019;-1.4479,-2.2746,1.0104;-.6391,-.1325,.5798;-.8722,-.1319,-.4377;.0687,.6191,.7243;2.2585,.9954,-.2062;.5407,2.5348,.6156;1.4443,-1.3551,-2.7863;-.3944,3.7716,.0682;-1.0337,3.3286,-.5375;-1.136,-.0857,-1.868;-.2312,-.2017,-2.2732;.162,4.301,-.5121;-1.6358,-.9158,-2.0599;1.0324,1.7023,.8598;1.2537,1.7265,1.8205;2.8732,.5169,-.7987;3.0839,-.2902,-.3179;1.3113,-.4017,-2.805;1.8871,-.0598,-2.08;-2.3992,-2.4618,-2.1677;-3.3469,-2.3032,-2.1033;-2.1653,-2.8269,-1.307;-2.1462,2.5213,-1.6;-2.9442,2.3952,-1.0769;-1.8183,1.6164,-1.7567;1.5728,1.373,3.4858;2.5099,1.1548,3.527;1.131,.5177,3.5368; 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 2209 GEPOL Volume 1392.6685 GEPOL Surface-area 1046.7067 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59894479 1059.93611230 -2070.53505709 -3512.49887163 1441.96381454 -0.08472248 -2014.94315541 1004.34421062 2.00622768 61.000045707278 61.000045707278 122.000091414556 -64.267858896762 -5.530478010174 -69.798336906937 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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-16.0227 -16.0029 -15.9459 -15.9182 -15.8714 -15.2444 -14.9535 -13.6460 -13.4771 -13.0030 -12.8638 -12.7704 -12.6744 -12.6351 -12.4189 -12.2625 -12.1102 -12.0512 -11.7725 -11.6147 -11.4876 -11.1599 -10.5051 -10.4228 -10.3818 -10.2619 -10.1010 -10.0743 -10.0590 -9.9740 2.9318 3.5366 4.0149 4.0677 4.9282 5.3017 5.6771 5.9223 6.0036 6.7539 7.2693 7.5873 7.8468 7.9841 8.5511 8.6754 9.2996 9.3927 9.9564 10.0771 10.3174 10.7610 11.6188 13.0393 13.8989 14.9580 21.3120 22.3879 22.7163 22.9350 23.4520 23.5593 23.6250 23.9838 24.4846 24.5550 25.0840 25.4391 25.5833 25.8987 26.0643 26.2522 26.5341 26.7982 27.1661 27.6195 27.7775 27.8559 28.0987 28.3085 28.4643 29.2304 29.5855 29.8749 30.4361 30.6323 30.8164 31.2652 31.4174 31.7440 32.0390 32.1878 32.4768 32.6257 32.7571 32.8415 33.0247 33.3525 33.4878 33.7129 33.8666 34.1195 34.6798 35.0035 35.4570 35.6139 35.9407 36.5010 36.5942 36.9555 37.2134 37.7026 37.8026 39.0017 39.8143 40.1695 41.2610 42.3400 45.1945 45.9886 46.4170 46.8516 47.4762 47.7320 47.8232 47.8499 47.9375 48.1002 48.1412 48.1708 48.1893 48.3551 48.4036 48.4581 48.5345 48.5547 48.6256 48.6994 48.7575 48.7595 48.7875 48.9525 49.0373 49.1159 49.2233 49.2682 49.3260 50.5387 51.7920 52.0751 52.2707 52.4148 52.7360 53.1558 53.9293 54.1891 54.3660 54.5131 55.2722 56.6198 60.7150 65.0200 65.0408 66.7883 67.1429 67.7950 67.9681 68.7677 69.3377 69.6481 69.9746 72.3783 72.6057 72.7544 72.9364 74.0887 74.2765 74.7067 75.2430 76.1925 76.5857 77.6240 80.9059 82.4732 87.9350 88.9206 89.0589 270.3523 687.6835 688.2317 690.2281 690.6911 692.9134 694.8139 696.2845 697.7273 699.4737 890.5115 891.2014 899.1315 -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 0.702721 -0.399652 -0.399680 -0.400741 -0.823561 0.528386 0.527891 0.471916 0.483532 0.461588 -0.911154 0.464972 -0.940079 0.479320 0.463435 0.477133 -0.940225 0.479013 -0.909356 0.460350 -0.912197 0.464851 -0.870214 0.473941 0.470406 -0.905382 0.462687 0.470604 -0.870925 0.473362 0.467055 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 4.2973 9.3997 9.3997 9.4007 8.8236 0.4716 0.4721 0.5281 0.5165 0.5384 8.9112 0.5350 8.9401 0.5207 0.5366 0.5229 8.9402 0.5210 8.9094 0.5397 8.9122 0.5351 8.8702 0.5261 0.5296 8.9054 0.5373 0.5294 8.8709 0.5266 0.5329 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 0.7027 -0.3997 -0.3997 -0.4007 -0.8236 0.5284 0.5279 0.4719 0.4835 0.4616 -0.9112 0.4650 -0.9401 0.4793 0.4634 0.4771 -0.9402 0.4790 -0.9094 0.4603 -0.9122 0.4649 -0.8702 0.4739 0.4704 -0.9054 0.4627 0.4706 -0.8709 0.4734 0.4671 3.6678 0.9994 1.0034 0.9960 1.8048 0.7396 0.7398 0.7978 0.7945 0.7715 1.6404 0.8098 1.6666 0.7974 0.7693 0.7980 1.6688 0.7949 1.6415 0.7742 1.6382 0.8110 1.6869 0.7598 0.7725 1.6436 0.7699 0.7967 1.6844 0.7603 0.7784 3.6678 0.9994 1.0034 0.9960 1.8048 0.7396 0.7398 0.7978 0.7945 0.7715 1.6404 0.8098 1.6666 0.7974 0.7693 0.7980 1.6688 0.7949 1.6415 0.7742 1.6382 0.8110 1.6869 0.7598 0.7725 1.6436 0.7699 0.7967 1.6844 0.7603 0.7784 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9355 0.9626 0.9400 0.7711 0.4875 0.4881 0.2419 0.2435 0.1240 0.6723 0.1877 0.6020 0.7710 0.6524 0.7705 0.1573 0.6076 0.6367 0.1083 0.1863 0.1581 0.6339 0.1574 0.7707 0.1640 0.6469 0.7616 0.7481 0.7716 0.6858 0.7623 0.7467 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 16 7 16 7 18 8 10 8 16 9 20 10 11 10 14 11 25 12 13 12 15 12 27 13 20 15 22 16 17 17 28 18 19 18 21 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012590376 -1010.510216872051 2.06572 -2.18007 -0.11435 16.99920 -16.64867 0.35053 -12.24959 11.98406 -0.26552 0.45436 1.15490 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:-.3128,-1.4776,1.1585;-.0174,-1.2963,2.5088;.7693,-2.0582,.5024;-1.4439,-2.2785,1.0121;-.6366,-.1367,.5804;-.8718,-.1341,-.4366;.0698,.6159,.7249;2.2571,.9943,-.2057;.5383,2.5337,.6148;1.4422,-1.3575,-2.7838;-.3948,3.7711,.0672;-1.0345,3.3294,-.5385;-1.1357,-.0854,-1.8662;-.2308,-.1977,-2.2717;.1622,4.3006,-.5122;-1.6341,-.9157,-2.0615;1.0305,1.7014,.8593;1.2524,1.7277,1.8199;2.8726,.5149,-.7967;3.0826,-.2916,-.3151;1.3113,-.4039,-2.8046;1.8871,-.0613,-2.0797;-2.4015,-2.4583,-2.1718;-3.3489,-2.2983,-2.1083;-2.1689,-2.8244,-1.3112;-2.1472,2.5224,-1.5996;-2.9452,2.3982,-1.0763;-1.8199,1.6173,-1.7557;1.5724,1.3781,3.4852;2.5098,1.1612,3.5257;1.1322,.5223,3.5379; 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 1059.7944421083 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 1.963e-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:-.3128,-1.4776,1.1585;-.0174,-1.2963,2.5088;.7693,-2.0582,.5024;-1.4439,-2.2785,1.0121;-.6366,-.1367,.5804;-.8718,-.1341,-.4366;.0698,.6159,.7249;2.2571,.9943,-.2057;.5383,2.5337,.6148;1.4422,-1.3575,-2.7838;-.3948,3.7711,.0672;-1.0345,3.3294,-.5385;-1.1357,-.0854,-1.8662;-.2308,-.1977,-2.2717;.1622,4.3006,-.5122;-1.6341,-.9157,-2.0615;1.0305,1.7014,.8593;1.2524,1.7277,1.8199;2.8726,.5149,-.7967;3.0826,-.2916,-.3151;1.3113,-.4039,-2.8046;1.8871,-.0613,-2.0797;-2.4015,-2.4583,-2.1718;-3.3489,-2.2983,-2.1083;-2.1689,-2.8244,-1.3112;-2.1472,2.5224,-1.5996;-2.9452,2.3982,-1.0763;-1.8199,1.6173,-1.7557;1.5724,1.3781,3.4852;2.5098,1.1612,3.5257;1.1322,.5223,3.5379; 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 2212 GEPOL Volume 1392.8205 GEPOL Surface-area 1046.9421 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.59894527 1059.79444211 -2070.39338738 -3512.21907945 1441.82569208 -0.08471864 -2014.94788973 1004.34894446 2.00622294 61.000047022844 61.000047022844 122.000094045688 -64.268258806443 -5.530510014910 -69.798768821353 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 -681.6394 -681.5908 -681.5407 -531.0116 -530.6041 -530.5903 -530.4435 -530.4258 -530.2199 -530.1880 -530.1769 -530.1627 -192.1839 -35.6251 -34.3353 -34.2747 -31.3844 -30.7188 -30.6184 -30.4331 -30.3731 -30.3010 -29.9449 -29.7766 -29.7105 -17.6581 -17.1739 -16.4826 -16.3395 -16.1779 -16.1683 -16.0256 -16.0066 -15.9486 -15.9174 -15.8750 -15.2425 -14.9556 -13.6472 -13.4775 -12.9996 -12.8639 -12.7707 -12.6742 -12.6367 -12.4193 -12.2615 -12.1114 -12.0501 -11.7740 -11.6140 -11.4866 -11.1563 -10.5035 -10.4231 -10.3829 -10.2618 -10.1026 -10.0748 -10.0594 -9.9733 2.9315 3.5354 4.0154 4.0678 4.9293 5.3021 5.6770 5.9216 6.0021 6.7559 7.2675 7.5871 7.8454 7.9847 8.5557 8.6768 9.2993 9.3947 9.9581 10.0786 10.3202 10.7662 11.6177 13.0378 13.9069 14.9605 21.3157 22.3864 22.7188 22.9351 23.4494 23.5589 23.6216 23.9816 24.4847 24.5562 25.0847 25.4408 25.5842 25.9003 26.0626 26.2519 26.5306 26.7986 27.1647 27.6166 27.7755 27.8568 28.0982 28.3074 28.4544 29.2325 29.5811 29.8745 30.4345 30.6330 30.8197 31.2665 31.4173 31.7439 32.0384 32.1853 32.4829 32.6190 32.7540 32.8444 33.0201 33.3498 33.4838 33.7154 33.8697 34.1212 34.6823 35.0107 35.4604 35.6130 35.9436 36.5081 36.5912 36.9567 37.2156 37.7008 37.8064 38.9981 39.7980 40.1518 41.2608 42.3442 45.1959 46.0032 46.4122 46.8530 47.4729 47.7300 47.8243 47.8496 47.9403 48.0989 48.1434 48.1726 48.1897 48.3548 48.4032 48.4573 48.5281 48.5510 48.6265 48.6971 48.7577 48.7590 48.7862 48.9578 49.0380 49.1106 49.2212 49.2637 49.3271 50.5382 51.7976 52.0687 52.2684 52.4177 52.7360 53.1485 53.9284 54.1962 54.3642 54.5127 55.2701 56.6171 60.7075 65.0171 65.0383 66.7886 67.1472 67.7920 67.9632 68.7796 69.3338 69.6499 69.9721 72.3868 72.6100 72.7617 72.9386 74.0884 74.2818 74.7215 75.2456 76.2045 76.5736 77.6448 80.9393 82.4654 87.9348 88.9421 89.0493 270.3555 687.6823 688.2273 690.2258 690.6876 692.9183 694.8084 696.2788 697.7289 699.4752 890.5205 891.1967 899.1312 -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 0.702671 -0.399693 -0.399728 -0.400576 -0.823666 0.528317 0.527861 0.471907 0.483521 0.461566 -0.911168 0.465022 -0.940160 0.479274 0.463437 0.477202 -0.940343 0.478995 -0.909402 0.460337 -0.912191 0.464841 -0.870115 0.473973 0.470466 -0.905300 0.462729 0.470603 -0.870826 0.473375 0.467070 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 4.2973 9.3997 9.3997 9.4006 8.8237 0.4717 0.4721 0.5281 0.5165 0.5384 8.9112 0.5350 8.9402 0.5207 0.5366 0.5228 8.9403 0.5210 8.9094 0.5397 8.9122 0.5352 8.8701 0.5260 0.5295 8.9053 0.5373 0.5294 8.8708 0.5266 0.5329 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 0.7027 -0.3997 -0.3997 -0.4006 -0.8237 0.5283 0.5279 0.4719 0.4835 0.4616 -0.9112 0.4650 -0.9402 0.4793 0.4634 0.4772 -0.9403 0.4790 -0.9094 0.4603 -0.9122 0.4648 -0.8701 0.4740 0.4705 -0.9053 0.4627 0.4706 -0.8708 0.4734 0.4671 3.6679 0.9992 1.0033 0.9962 1.8045 0.7396 0.7399 0.7978 0.7945 0.7715 1.6404 0.8098 1.6664 0.7974 0.7693 0.7980 1.6686 0.7949 1.6414 0.7742 1.6382 0.8110 1.6870 0.7598 0.7723 1.6437 0.7698 0.7967 1.6845 0.7603 0.7783 3.6679 0.9992 1.0033 0.9962 1.8045 0.7396 0.7399 0.7978 0.7945 0.7715 1.6404 0.8098 1.6664 0.7974 0.7693 0.7980 1.6686 0.7949 1.6414 0.7742 1.6382 0.8110 1.6870 0.7598 0.7723 1.6437 0.7698 0.7967 1.6845 0.7603 0.7783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9356 0.9626 0.9405 0.7708 0.4874 0.4882 0.2420 0.2434 0.1240 0.6723 0.1878 0.6019 0.7711 0.6523 0.7705 0.1574 0.6078 0.6365 0.1082 0.1862 0.1582 0.6339 0.1575 0.7706 0.1639 0.6469 0.7616 0.7482 0.7716 0.6859 0.7622 0.7468 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 16 7 16 7 18 8 10 8 16 9 20 10 11 10 14 11 25 12 13 12 15 12 27 13 20 15 22 16 17 17 28 18 19 18 21 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012587219 -1010.510273221866 2.02698 -2.15224 -0.12526 17.04140 -16.67645 0.36495 -12.25711 11.99010 -0.26701 0.46923 1.19268 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:-.308,-1.4831,1.1611;-.0117,-1.2998,2.5105;.7756,-2.0623,.5053;-1.4366,-2.2845,1.0127;-.634,-.1417,.5823;-.8696,-.1382,-.4346;.0694,.6134,.7282;2.2562,.9917,-.2027;.536,2.5321,.614;1.4411,-1.3601,-2.7853;-.3953,3.77,.0654;-1.0367,3.3291,-.5388;-1.1345,-.0847,-1.8623;-.2302,-.196,-2.2683;.1621,4.2986,-.514;-1.6352,-.9126,-2.0609;1.0281,1.6999,.8594;1.251,1.73,1.82;2.8707,.5124,-.7945;3.0822,-.294,-.3137;1.3113,-.4065,-2.8043;1.8879,-.0651,-2.0795;-2.407,-2.451,-2.1799;-3.3547,-2.2926,-2.1178;-2.1753,-2.8204,-1.3206;-2.1498,2.523,-1.5987;-2.9465,2.3968,-1.0741;-1.8177,1.62,-1.7559;1.5725,1.387,3.4846;2.5103,1.171,3.5242;1.1338,.5308,3.5403; 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 1059.5880543996 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 1.963e-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:-.308,-1.4831,1.1611;-.0117,-1.2998,2.5105;.7756,-2.0623,.5053;-1.4366,-2.2845,1.0127;-.634,-.1417,.5823;-.8696,-.1382,-.4346;.0694,.6134,.7282;2.2562,.9917,-.2027;.536,2.5321,.614;1.4411,-1.3601,-2.7853;-.3953,3.77,.0654;-1.0367,3.3291,-.5388;-1.1345,-.0847,-1.8623;-.2302,-.196,-2.2683;.1621,4.2986,-.514;-1.6352,-.9126,-2.0609;1.0281,1.6999,.8594;1.251,1.73,1.82;2.8707,.5124,-.7945;3.0822,-.294,-.3137;1.3113,-.4065,-2.8043;1.8879,-.0651,-2.0795;-2.407,-2.451,-2.1799;-3.3547,-2.2926,-2.1178;-2.1753,-2.8204,-1.3206;-2.1498,2.523,-1.5987;-2.9465,2.3968,-1.0741;-1.8177,1.62,-1.7559;1.5725,1.387,3.4846;2.5103,1.171,3.5242;1.1338,.5308,3.5403; 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 2213 GEPOL Volume 1393.0136 GEPOL Surface-area 1047.3999 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59883972 1059.58805440 -2070.18689412 -3511.82207946 1441.63518534 -0.08469037 -2014.95325251 1004.35441279 2.00621735 61.000050091912 61.000050091912 122.000100183825 -64.269086049782 -5.530586215656 -69.799672265438 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 -681.6372 -681.5961 -681.5324 -530.9972 -530.6035 -530.5916 -530.4415 -530.4220 -530.2192 -530.1850 -530.1749 -530.1628 -192.1795 -35.6272 -34.3417 -34.2709 -31.3758 -30.7208 -30.6187 -30.4331 -30.3734 -30.3013 -29.9445 -29.7743 -29.7110 -17.6535 -17.1691 -16.4764 -16.3465 -16.1765 -16.1695 -16.0299 -16.0110 -15.9525 -15.9200 -15.8806 -15.2398 -14.9614 -13.6490 -13.4760 -12.9933 -12.8615 -12.7710 -12.6736 -12.6386 -12.4170 -12.2581 -12.1134 -12.0463 -11.7735 -11.6103 -11.4850 -11.1485 -10.4995 -10.4228 -10.3834 -10.2604 -10.1025 -10.0745 -10.0601 -9.9720 2.9330 3.5330 4.0172 4.0676 4.9316 5.3024 5.6761 5.9230 5.9986 6.7600 7.2609 7.5838 7.8470 7.9879 8.5627 8.6811 9.3007 9.3998 9.9615 10.0837 10.3313 10.7747 11.6062 13.0370 13.9223 14.9697 21.3201 22.3833 22.7208 22.9356 23.4449 23.5595 23.6190 23.9813 24.4866 24.5579 25.0844 25.4376 25.5838 25.9020 26.0630 26.2507 26.5282 26.7936 27.1622 27.6126 27.7709 27.8588 28.0949 28.3037 28.4464 29.2322 29.5693 29.8750 30.4255 30.6345 30.8239 31.2641 31.4186 31.7436 32.0405 32.1874 32.4899 32.6207 32.7524 32.8465 33.0165 33.3534 33.4829 33.7184 33.8741 34.1144 34.6794 35.0203 35.4665 35.6085 35.9502 36.5175 36.5917 36.9597 37.2205 37.6959 37.8114 38.9783 39.7828 40.1178 41.2579 42.3523 45.2021 46.0245 46.4012 46.8560 47.4707 47.7305 47.8257 47.8512 47.9451 48.1000 48.1474 48.1809 48.1927 48.3579 48.4036 48.4582 48.5245 48.5465 48.6281 48.6972 48.7571 48.7613 48.7881 48.9684 49.0427 49.1059 49.2208 49.2574 49.3325 50.5390 51.7985 52.0576 52.2696 52.4241 52.7377 53.1426 53.9211 54.2095 54.3599 54.5110 55.2698 56.6120 60.6750 65.0142 65.0304 66.8104 67.1576 67.8018 67.9451 68.7851 69.3415 69.6630 69.9725 72.3996 72.6135 72.7689 72.9448 74.1117 74.2756 74.7376 75.2669 76.2195 76.5823 77.6621 80.9931 82.4452 87.9425 88.9806 89.0446 270.3617 687.6815 688.2222 690.2229 690.6860 692.9273 694.8076 696.2781 697.7409 699.4891 890.5360 891.2043 899.1430 -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 0.702474 -0.399579 -0.400115 -0.399594 -0.824388 0.528212 0.527738 0.471896 0.483492 0.461529 -0.911229 0.465067 -0.940143 0.479283 0.463453 0.477279 -0.940483 0.479009 -0.909463 0.460309 -0.912233 0.464846 -0.869955 0.474024 0.470526 -0.905238 0.462835 0.470517 -0.870605 0.473418 0.467117 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 4.2975 9.3996 9.4001 9.3996 8.8244 0.4718 0.4723 0.5281 0.5165 0.5385 8.9112 0.5349 8.9401 0.5207 0.5365 0.5227 8.9405 0.5210 8.9095 0.5397 8.9122 0.5352 8.8700 0.5260 0.5295 8.9052 0.5372 0.5295 8.8706 0.5266 0.5329 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 0.7025 -0.3996 -0.4001 -0.3996 -0.8244 0.5282 0.5277 0.4719 0.4835 0.4615 -0.9112 0.4651 -0.9401 0.4793 0.4635 0.4773 -0.9405 0.4790 -0.9095 0.4603 -0.9122 0.4648 -0.8700 0.4740 0.4705 -0.9052 0.4628 0.4705 -0.8706 0.4734 0.4671 3.6681 0.9993 1.0027 0.9974 1.8034 0.7397 0.7400 0.7979 0.7945 0.7715 1.6403 0.8097 1.6664 0.7975 0.7693 0.7979 1.6685 0.7948 1.6412 0.7743 1.6381 0.8109 1.6872 0.7598 0.7721 1.6437 0.7698 0.7968 1.6849 0.7603 0.7781 3.6681 0.9993 1.0027 0.9974 1.8034 0.7397 0.7400 0.7979 0.7945 0.7715 1.6403 0.8097 1.6664 0.7975 0.7693 0.7979 1.6685 0.7948 1.6412 0.7743 1.6381 0.8109 1.6872 0.7598 0.7721 1.6437 0.7698 0.7968 1.6849 0.7603 0.7781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9361 0.9620 0.9423 0.7697 0.4873 0.4883 0.2422 0.2434 0.1241 0.6722 0.1879 0.6018 0.7711 0.6521 0.7705 0.1575 0.6079 0.6363 0.1081 0.1860 0.1584 0.6337 0.1577 0.7706 0.1638 0.6470 0.7615 0.7485 0.7714 0.6860 0.7622 0.7471 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 16 7 16 7 18 8 10 8 16 9 20 10 11 10 14 11 25 12 13 12 15 12 27 13 20 15 22 16 17 17 28 18 19 18 21 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012580831 -1010.510254790517 1.97561 -2.11044 -0.13482 17.08468 -16.71600 0.36868 -12.27600 12.00580 -0.27020 0.47656 1.21133 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:-.3078,-1.4831,1.1607;-.0098,-1.3009,2.5099;.7747,-2.0629,.5032;-1.4373,-2.2833,1.0138;-.6329,-.141,.5828;-.8694,-.1379,-.4341;.0722,.6127,.7273;2.2558,.9922,-.2044;.536,2.5321,.615;1.442,-1.3603,-2.7838;-.3963,3.7692,.0659;-1.0358,3.3274,-.5399;-1.1339,-.0857,-1.8621;-.2298,-.1979,-2.2685;.1615,4.2989,-.5123;-1.6354,-.9133,-2.0606;1.0292,1.7006,.8603;1.2511,1.7302,1.8211;2.8715,.512,-.7944;3.0808,-.2946,-.3127;1.3123,-.4066,-2.8045;1.8877,-.0641,-2.0794;-2.4086,-2.4512,-2.1824;-3.356,-2.2902,-2.1204;-2.1775,-2.8195,-1.3225;-2.149,2.5207,-1.5984;-2.9475,2.3992,-1.0754;-1.8211,1.6159,-1.7535;1.5732,1.389,3.4854;2.511,1.1732,3.5255;1.1347,.5326,3.5407; 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 1059.5187545383 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 1.962e-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 0.027 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:-.3078,-1.4831,1.1607;-.0098,-1.3009,2.5099;.7747,-2.0629,.5032;-1.4373,-2.2833,1.0138;-.6329,-.141,.5828;-.8694,-.1379,-.4341;.0722,.6127,.7273;2.2558,.9922,-.2044;.536,2.5321,.615;1.442,-1.3603,-2.7838;-.3963,3.7692,.0659;-1.0358,3.3274,-.5399;-1.1339,-.0857,-1.8621;-.2298,-.1979,-2.2685;.1615,4.2989,-.5123;-1.6354,-.9133,-2.0606;1.0292,1.7006,.8603;1.2511,1.7302,1.8211;2.8715,.512,-.7944;3.0808,-.2946,-.3127;1.3123,-.4066,-2.8045;1.8877,-.0641,-2.0794;-2.4086,-2.4512,-2.1824;-3.356,-2.2902,-2.1204;-2.1775,-2.8195,-1.3225;-2.149,2.5207,-1.5984;-2.9475,2.3992,-1.0754;-1.8211,1.6159,-1.7535;1.5732,1.389,3.4854;2.511,1.1732,3.5255;1.1347,.5326,3.5407; 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 2214 GEPOL Volume 1393.1126 GEPOL Surface-area 1047.5319 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59877382 1059.51875454 -2070.11752835 -3511.67859181 1441.56106345 -0.08482673 -2014.94985488 1004.35108107 2.00622063 61.000049137882 61.000049137882 122.000098275765 -64.268997384172 -5.530567827930 -69.799565212102 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 -681.6366 -681.5891 -681.5348 -531.0077 -530.6026 -530.5921 -530.4428 -530.4230 -530.2133 -530.1764 -530.1697 -530.1611 -192.1804 -35.6265 -34.3403 -34.2707 -31.3775 -30.7208 -30.6188 -30.4312 -30.3716 -30.3000 -29.9421 -29.7737 -29.7092 -17.6529 -17.1699 -16.4771 -16.3457 -16.1758 -16.1692 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-0.869875 0.474074 0.470516 -0.905290 0.462806 0.470593 -0.870487 0.473456 0.467128 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 4.2976 9.3995 9.4004 9.3992 8.8247 0.4718 0.4722 0.5281 0.5165 0.5385 8.9113 0.5349 8.9401 0.5207 0.5366 0.5227 8.9406 0.5210 8.9094 0.5397 8.9122 0.5352 8.8699 0.5259 0.5295 8.9053 0.5372 0.5294 8.8705 0.5265 0.5329 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 0.7024 -0.3995 -0.4004 -0.3992 -0.8247 0.5282 0.5278 0.4719 0.4835 0.4615 -0.9113 0.4651 -0.9401 0.4793 0.4634 0.4773 -0.9406 0.4790 -0.9094 0.4603 -0.9122 0.4648 -0.8699 0.4741 0.4705 -0.9053 0.4628 0.4706 -0.8705 0.4735 0.4671 3.6683 0.9994 1.0024 0.9979 1.8031 0.7397 0.7399 0.7979 0.7946 0.7715 1.6402 0.8097 1.6665 0.7975 0.7693 0.7979 1.6682 0.7948 1.6413 0.7743 1.6382 0.8110 1.6874 0.7597 0.7720 1.6436 0.7698 0.7967 1.6851 0.7602 0.7780 3.6683 0.9994 1.0024 0.9979 1.8031 0.7397 0.7399 0.7979 0.7946 0.7715 1.6402 0.8097 1.6665 0.7975 0.7693 0.7979 1.6682 0.7948 1.6413 0.7743 1.6382 0.8110 1.6874 0.7597 0.7720 1.6436 0.7698 0.7967 1.6851 0.7602 0.7780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9363 0.9616 0.9430 0.7693 0.4874 0.4883 0.2421 0.2433 0.1240 0.6723 0.1880 0.6018 0.7711 0.6520 0.7705 0.1576 0.6080 0.6362 0.1083 0.1860 0.1585 0.6336 0.1578 0.7706 0.1637 0.6471 0.7615 0.7487 0.7715 0.6858 0.7622 0.7472 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 16 7 16 7 18 8 10 8 16 9 20 10 11 10 14 11 25 12 13 12 15 12 27 13 20 15 22 16 17 17 28 18 19 18 21 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012579991 -1010.510198637679 1.96835 -2.11280 -0.14445 17.08877 -16.71660 0.37217 -12.27110 12.00228 -0.26882 0.48129 1.22334 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:-.3052,-1.4855,1.1608;-.0066,-1.3027,2.51;.7772,-2.0648,.5027;-1.4346,-2.2867,1.0161;-.6314,-.1438,.5831;-.8686,-.1401,-.4337;.0726,.611,.7279;2.2552,.991,-.2046;.536,2.5311,.6133;1.44,-1.3621,-2.7801;-.3963,3.7683,.0659;-1.038,3.3282,-.5392;-1.1336,-.0851,-1.8619;-.2296,-.1969,-2.2689;.1614,4.2973,-.5133;-1.6352,-.912,-2.0629;1.0289,1.6999,.8604;1.2509,1.7312,1.8211;2.872,.5105,-.7933;3.0806,-.2958,-.3105;1.3133,-.408,-2.8039;1.8883,-.0655,-2.0786;-2.4109,-2.4476,-2.1866;-3.3582,-2.2846,-2.1269;-2.1834,-2.8201,-1.3274;-2.1508,2.5206,-1.5977;-2.948,2.3978,-1.073;-1.8221,1.6159,-1.7526;1.5733,1.3941,3.4858;2.5118,1.1808,3.5244;1.1369,.5367,3.5453; 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 1059.3095292734 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 1.963e-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:-.3052,-1.4855,1.1608;-.0066,-1.3027,2.51;.7772,-2.0648,.5027;-1.4346,-2.2867,1.0161;-.6314,-.1438,.5831;-.8686,-.1401,-.4337;.0726,.611,.7279;2.2552,.991,-.2046;.536,2.5311,.6133;1.44,-1.3621,-2.7801;-.3963,3.7683,.0659;-1.038,3.3282,-.5392;-1.1336,-.0851,-1.8619;-.2296,-.1969,-2.2689;.1614,4.2973,-.5133;-1.6352,-.912,-2.0629;1.0289,1.6999,.8604;1.2509,1.7312,1.8211;2.872,.5105,-.7933;3.0806,-.2958,-.3105;1.3133,-.408,-2.8039;1.8883,-.0655,-2.0786;-2.4109,-2.4476,-2.1866;-3.3582,-2.2846,-2.1269;-2.1834,-2.8201,-1.3274;-2.1508,2.5206,-1.5977;-2.948,2.3978,-1.073;-1.8221,1.6159,-1.7526;1.5733,1.3941,3.4858;2.5118,1.1808,3.5244;1.1369,.5367,3.5453; 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 2216 GEPOL Volume 1393.4690 GEPOL Surface-area 1048.0357 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59872991 1059.30952927 -2069.90825919 -3511.26996693 1441.36170775 -0.08492272 -2014.94602660 1004.34729668 2.00622437 61.000051886537 61.000051886537 122.000103773073 -64.268527942676 -5.530507836866 -69.799035779543 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6283 -681.5847 -681.5355 -531.0038 -530.6056 -530.5922 -530.4388 -530.4215 -530.2161 -530.1833 -530.1748 -530.1617 -192.1774 -35.6217 -34.3334 -34.2689 -31.3743 -30.7194 -30.6178 -30.4308 -30.3710 -30.2992 -29.9419 -29.7723 -29.7085 -17.6513 -17.1664 -16.4747 -16.3410 -16.1750 -16.1690 -16.0286 -16.0079 -15.9478 -15.9175 -15.8758 -15.2375 -14.9552 -13.6482 -13.4740 -12.9911 -12.8596 -12.7668 -12.6719 -12.6376 -12.4160 -12.2577 -12.1090 -12.0450 -11.7721 -11.6101 -11.4815 -11.1481 -10.4992 -10.4220 -10.3833 -10.2601 -10.1011 -10.0726 -10.0574 -9.9721 2.9313 3.5286 4.0169 4.0646 4.9306 5.3011 5.6740 5.9191 5.9934 6.7606 7.2560 7.5878 7.8435 7.9870 8.5649 8.6669 9.3017 9.4015 9.9620 10.0810 10.3232 10.7730 11.6082 13.0425 13.9136 14.9672 21.3205 22.3893 22.7218 22.9370 23.4414 23.5569 23.6147 23.9817 24.4849 24.5568 25.0838 25.4423 25.5786 25.9032 26.0621 26.2511 26.5304 26.7892 27.1589 27.6111 27.7730 27.8601 28.1014 28.3079 28.4413 29.2361 29.5684 29.8723 30.4257 30.6284 30.8259 31.2653 31.4133 31.7381 32.0360 32.1847 32.4911 32.6177 32.7563 32.8471 33.0158 33.3497 33.4829 33.7202 33.8764 34.1199 34.6864 35.0222 35.4699 35.6124 35.9521 36.5190 36.5952 36.9611 37.2142 37.7000 37.8152 38.9454 39.7718 40.0750 41.2500 42.3449 45.2006 46.0134 46.4138 46.8515 47.4668 47.7295 47.8242 47.8538 47.9464 48.0997 48.1482 48.1791 48.1946 48.3587 48.4047 48.4560 48.5252 48.5495 48.6264 48.6954 48.7545 48.7612 48.7870 48.9651 49.0429 49.1021 49.2205 49.2507 49.3303 50.5351 51.7994 52.0595 52.2669 52.4226 52.7317 53.1342 53.9275 54.2087 54.3594 54.5096 55.2685 56.6093 60.6793 65.0010 65.0159 66.8019 67.1512 67.7886 67.9664 68.7862 69.3292 69.6599 69.9727 72.3968 72.6042 72.7678 72.9466 74.1001 74.2944 74.7407 75.2503 76.2204 76.5665 77.6527 80.9693 82.4414 87.9383 88.9592 89.0530 270.3575 687.6749 688.2099 690.2255 690.6829 692.9300 694.8097 696.2790 697.7394 699.4759 890.5280 891.2106 899.1398 -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 0.702443 -0.399655 -0.400439 -0.399385 -0.824591 0.528253 0.527797 0.471868 0.483412 0.461539 -0.911307 0.465131 -0.940052 0.479231 0.463448 0.477303 -0.940745 0.478987 -0.909472 0.460319 -0.912187 0.464735 -0.869734 0.474123 0.470585 -0.905327 0.462848 0.470560 -0.870364 0.473472 0.467205 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 4.2976 9.3997 9.4004 9.3994 8.8246 0.4717 0.4722 0.5281 0.5166 0.5385 8.9113 0.5349 8.9401 0.5208 0.5366 0.5227 8.9407 0.5210 8.9095 0.5397 8.9122 0.5353 8.8697 0.5259 0.5294 8.9053 0.5372 0.5294 8.8704 0.5265 0.5328 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 0.7024 -0.3997 -0.4004 -0.3994 -0.8246 0.5283 0.5278 0.4719 0.4834 0.4615 -0.9113 0.4651 -0.9401 0.4792 0.4634 0.4773 -0.9407 0.4790 -0.9095 0.4603 -0.9122 0.4647 -0.8697 0.4741 0.4706 -0.9053 0.4628 0.4706 -0.8704 0.4735 0.4672 3.6683 0.9991 1.0023 0.9976 1.8033 0.7396 0.7399 0.7979 0.7947 0.7716 1.6403 0.8097 1.6666 0.7975 0.7693 0.7979 1.6680 0.7948 1.6412 0.7743 1.6382 0.8110 1.6876 0.7597 0.7718 1.6436 0.7698 0.7968 1.6853 0.7602 0.7778 3.6683 0.9991 1.0023 0.9976 1.8033 0.7396 0.7399 0.7979 0.7947 0.7716 1.6403 0.8097 1.6666 0.7975 0.7693 0.7979 1.6680 0.7948 1.6412 0.7743 1.6382 0.8110 1.6876 0.7597 0.7718 1.6436 0.7698 0.7968 1.6853 0.7602 0.7778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9364 0.9615 0.9432 0.7694 0.4874 0.4884 0.2421 0.2432 0.1240 0.6723 0.1881 0.6018 0.7711 0.6519 0.7704 0.1576 0.6081 0.6360 0.1084 0.1859 0.1586 0.6335 0.1579 0.7706 0.1637 0.6472 0.7614 0.7489 0.7714 0.6858 0.7621 0.7474 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 16 7 16 7 18 8 10 8 16 9 20 10 11 10 14 11 25 12 13 12 15 12 27 13 20 15 22 16 17 17 28 18 19 18 21 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.012574906 -1010.510216966532 1.93973 -2.09435 -0.15462 17.11119 -16.73448 0.37670 -12.27589 12.00485 -0.27104 0.48916 1.24334 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:-.3052,-1.4855,1.1608;-.0066,-1.3027,2.51;.7772,-2.0648,.5027;-1.4346,-2.2867,1.0161;-.6314,-.1438,.5831;-.8686,-.1401,-.4337;.0726,.611,.7279;2.2552,.991,-.2046;.536,2.5311,.6133;1.44,-1.3621,-2.7801;-.3963,3.7683,.0659;-1.038,3.3282,-.5392;-1.1336,-.0851,-1.8619;-.2296,-.1969,-2.2689;.1614,4.2973,-.5133;-1.6352,-.912,-2.0629;1.0289,1.6999,.8604;1.2509,1.7312,1.8211;2.872,.5105,-.7933;3.0806,-.2958,-.3105;1.3133,-.408,-2.8039;1.8883,-.0655,-2.0786;-2.4109,-2.4476,-2.1866;-3.3582,-2.2846,-2.1269;-2.1834,-2.8201,-1.3274;-2.1508,2.5206,-1.5977;-2.948,2.3978,-1.073;-1.8221,1.6159,-1.7526;1.5733,1.3941,3.4858;2.5118,1.1808,3.5244;1.1369,.5367,3.5453; 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 1059.3095292734 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 1.963e-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 0.009 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:-.3052,-1.4855,1.1608;-.0066,-1.3027,2.51;.7772,-2.0648,.5027;-1.4346,-2.2867,1.0161;-.6314,-.1438,.5831;-.8686,-.1401,-.4337;.0726,.611,.7279;2.2552,.991,-.2046;.536,2.5311,.6133;1.44,-1.3621,-2.7801;-.3963,3.7683,.0659;-1.038,3.3282,-.5392;-1.1336,-.0851,-1.8619;-.2296,-.1969,-2.2689;.1614,4.2973,-.5133;-1.6352,-.912,-2.0629;1.0289,1.6999,.8604;1.2509,1.7312,1.8211;2.872,.5105,-.7933;3.0806,-.2958,-.3105;1.3133,-.408,-2.8039;1.8883,-.0655,-2.0786;-2.4109,-2.4476,-2.1866;-3.3582,-2.2846,-2.1269;-2.1834,-2.8201,-1.3274;-2.1508,2.5206,-1.5977;-2.948,2.3978,-1.073;-1.8221,1.6159,-1.7526;1.5733,1.3941,3.4858;2.5118,1.1808,3.5244;1.1369,.5367,3.5453; 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 2216 GEPOL Volume 1393.4690 GEPOL Surface-area 1048.0357 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59880256 1059.30952927 -2069.90833184 -3511.27056419 1441.36223235 -0.08492638 -2014.94688123 1004.34807867 2.00622366 61.000051893262 61.000051893262 122.000103786524 -64.268388555270 -5.530505291132 -69.798893846401 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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-16.0288 -16.0078 -15.9479 -15.9175 -15.8761 -15.2385 -14.9567 -13.6488 -13.4744 -12.9919 -12.8597 -12.7675 -12.6731 -12.6387 -12.4166 -12.2583 -12.1101 -12.0454 -11.7729 -11.6102 -11.4826 -11.1486 -10.5001 -10.4231 -10.3841 -10.2607 -10.1011 -10.0726 -10.0574 -9.9720 2.9310 3.5281 4.0168 4.0644 4.9304 5.3010 5.6736 5.9188 5.9930 6.7603 7.2556 7.5872 7.8430 7.9870 8.5647 8.6661 9.3015 9.4013 9.9618 10.0806 10.3227 10.7723 11.6071 13.0415 13.9124 14.9661 21.3202 22.3887 22.7216 22.9368 23.4409 23.5565 23.6144 23.9815 24.4848 24.5567 25.0834 25.4418 25.5780 25.9031 26.0617 26.2505 26.5302 26.7887 27.1585 27.6110 27.7728 27.8598 28.1011 28.3077 28.4411 29.2355 29.5678 29.8719 30.4250 30.6279 30.8255 31.2653 31.4130 31.7377 32.0354 32.1841 32.4906 32.6173 32.7561 32.8469 33.0152 33.3494 33.4824 33.7196 33.8760 34.1193 34.6862 35.0215 35.4699 35.6119 35.9521 36.5185 36.5946 36.9605 37.2138 37.6996 37.8146 38.9446 39.7715 40.0741 41.2493 42.3441 45.1996 46.0128 46.4129 46.8512 47.4661 47.7287 47.8237 47.8532 47.9457 48.0994 48.1479 48.1785 48.1942 48.3585 48.4044 48.4553 48.5249 48.5495 48.6264 48.6950 48.7540 48.7613 48.7867 48.9644 49.0426 49.1016 49.2204 49.2499 49.3299 50.5350 51.7991 52.0589 52.2664 52.4218 52.7310 53.1333 53.9272 54.2083 54.3591 54.5095 55.2678 56.6087 60.6781 65.0001 65.0150 66.8003 67.1503 67.7886 67.9663 68.7862 69.3292 69.6589 69.9717 72.3961 72.6032 72.7674 72.9462 74.0998 74.2946 74.7406 75.2504 76.2201 76.5663 77.6519 80.9682 82.4401 87.9375 88.9581 89.0514 270.3560 687.6743 688.2081 690.2245 690.6832 692.9291 694.8102 696.2784 697.7380 699.4736 890.5271 891.2056 899.1375 -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 0.702435 -0.399685 -0.400447 -0.399420 -0.824568 0.528237 0.527808 0.471860 0.483408 0.461520 -0.911312 0.465137 -0.940047 0.479218 0.463449 0.477339 -0.940765 0.478976 -0.909469 0.460307 -0.912176 0.464734 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