Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.5662,-1.766,-.2177;1.6906,-3.0314,-.7806;1.0113,-1.8671,1.0541;2.809,-1.1432,-.1637;.65,-.9472,-1.0878;-.2853,-.7424,-.6891;1.0287,-.0972,-1.5436;-1.0841,3.214,-.0202;1.1627,3.8539,-.5904;-1.8696,-3.4866,-.4199;1.4853,1.129,-2.2231;1.206,1.8798,-1.6414;-1.0528,.9682,2.1744;-1.2648,.3638,1.4307;2.4488,1.1308,-2.1907;-1.278,.4851,2.9754;.6863,3.0211,-.5067;1.0378,2.593,.3166;-1.9946,3.1775,.331;-1.9052,2.6229,1.1179;-2.313,-3.077,.331;-1.7425,-3.2869,1.0783;-1.5808,-.5119,-.0488;-2.2125,.0657,-.5558;-1.9835,-1.4037,.0772;-3.1426,1.2626,-1.2371;-2.7787,2.0173,-.7182;-4.0273,1.1284,-.882;1.5019,1.7204,1.6789;.6187,1.3737,1.9381;1.9793,.9564,1.3409; 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 1069.0363780564 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.042e-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:1.5662,-1.766,-.2177;1.6906,-3.0314,-.7806;1.0113,-1.8671,1.0541;2.809,-1.1432,-.1637;.65,-.9472,-1.0878;-.2853,-.7424,-.6891;1.0287,-.0972,-1.5436;-1.0841,3.214,-.0202;1.1627,3.8539,-.5904;-1.8696,-3.4866,-.4199;1.4853,1.129,-2.2231;1.206,1.8798,-1.6414;-1.0528,.9682,2.1744;-1.2648,.3638,1.4307;2.4488,1.1308,-2.1907;-1.278,.4851,2.9754;.6863,3.0211,-.5067;1.0378,2.593,.3166;-1.9946,3.1775,.331;-1.9052,2.6229,1.1179;-2.313,-3.077,.331;-1.7425,-3.2869,1.0783;-1.5808,-.5119,-.0488;-2.2125,.0657,-.5558;-1.9835,-1.4037,.0772;-3.1426,1.2626,-1.2371;-2.7787,2.0173,-.7182;-4.0273,1.1284,-.882;1.5019,1.7204,1.6789;.6187,1.3737,1.9381;1.9793,.9564,1.3409; 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 2210 GEPOL Volume 1393.2702 GEPOL Surface-area 1050.4771 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60082447 1069.03637806 -2079.63720252 -3530.65238914 1451.01518662 -0.08643649 -2014.93563351 1004.33480904 2.00623897 61.000047889866 61.000047889866 122.000095779732 -64.266119390877 -5.531383378381 -69.797502769258 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 -681.5768 -681.5418 -681.4435 -531.0193 -530.6397 -530.5716 -530.4851 -530.4715 -530.2872 -530.1910 -530.1756 -530.0862 -192.1551 -35.5863 -34.2978 -34.2126 -31.3660 -30.7520 -30.6567 -30.4921 -30.2921 -30.1596 -29.9936 -29.8950 -29.6551 -17.6101 -17.3649 -16.5341 -16.4009 -16.2258 -16.1853 -16.1225 -15.9557 -15.8979 -15.8792 -15.7440 -15.2170 -14.9570 -13.6273 -13.1976 -13.0863 -12.8752 -12.7432 -12.6689 -12.5662 -12.4093 -12.2375 -12.0937 -12.0216 -11.8648 -11.6456 -11.4215 -11.0502 -10.5298 -10.4394 -10.3437 -10.2659 -10.1603 -10.0918 -10.0733 -9.9327 2.7292 3.5120 4.0336 4.3987 4.7449 5.0474 5.9710 6.0939 6.3166 6.7251 7.3489 7.4036 7.9408 8.1038 8.6096 8.9875 9.0290 9.4401 9.7096 9.8360 10.2855 10.6696 11.5005 13.5908 13.9512 15.2457 21.3403 22.3189 22.7276 23.1199 23.2551 23.4432 23.8125 24.3014 24.5374 24.8293 25.1189 25.2267 25.4376 25.8129 26.1387 26.1856 26.5358 27.0832 27.1966 27.5878 27.6924 27.8033 28.5998 28.7272 29.2203 29.5955 30.0019 30.0632 30.4368 30.6629 31.2299 31.3627 31.6363 31.7291 32.1375 32.2584 32.4452 32.6434 32.7381 32.8751 33.0662 33.3086 33.4656 33.7026 34.0403 34.4282 34.8592 35.0287 35.3117 35.5400 35.5915 35.7585 36.6920 36.9418 37.3425 37.6931 37.8491 37.9814 38.6116 39.6568 40.5050 41.2350 45.0576 45.5977 45.7971 46.1510 47.6335 47.7846 47.9625 47.9967 48.0117 48.1225 48.1905 48.2725 48.2995 48.3632 48.4054 48.4446 48.5306 48.6191 48.7677 48.7729 48.9011 48.9710 49.1198 49.1251 49.2138 49.4307 49.8929 50.0031 50.2956 50.8593 51.5423 51.7828 51.9275 52.5386 52.8338 53.6394 53.8079 54.1036 54.5624 54.6448 55.1749 56.6860 60.1891 64.7545 66.0987 67.0508 67.4034 68.4769 68.7162 68.9558 69.5827 69.8789 70.3906 70.6051 72.4443 72.8425 73.6798 74.1203 74.1709 74.5930 74.8214 75.2693 76.0046 77.4252 80.6651 82.6025 88.1367 88.6686 88.8499 270.2008 686.4707 688.9139 691.2825 692.0185 692.9333 694.7137 696.2504 697.0858 699.0944 890.6041 891.1491 899.4054 -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 0.706688 -0.393411 -0.405444 -0.404812 -0.830072 0.531981 0.525149 0.459284 0.473318 0.475385 -0.903237 0.479861 -0.902299 0.474708 0.474220 0.467741 -0.894940 0.473441 -0.919545 0.448859 -0.865135 0.474157 -0.939073 0.480344 0.481135 -0.908746 0.461802 0.462658 -0.916232 0.465056 0.467158 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 4.2933 9.3934 9.4054 9.4048 8.8301 0.4680 0.4749 0.5407 0.5267 0.5246 8.9032 0.5201 8.9023 0.5253 0.5258 0.5323 8.8949 0.5266 8.9195 0.5511 8.8651 0.5258 8.9391 0.5197 0.5189 8.9087 0.5382 0.5373 8.9162 0.5349 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 0.7067 -0.3934 -0.4054 -0.4048 -0.8301 0.5320 0.5251 0.4593 0.4733 0.4754 -0.9032 0.4799 -0.9023 0.4747 0.4742 0.4677 -0.8949 0.4734 -0.9195 0.4489 -0.8651 0.4742 -0.9391 0.4803 0.4811 -0.9087 0.4618 0.4627 -0.9162 0.4651 0.4672 3.6670 1.0084 0.9932 0.9927 1.7980 0.7356 0.7477 0.8100 0.7609 0.7586 1.6709 0.7949 1.6715 0.7947 0.7617 0.7668 1.7022 0.8007 1.6260 0.8085 1.6941 0.7607 1.6697 0.7976 0.7924 1.6428 0.8129 0.7704 1.6340 0.8082 0.7740 3.6670 1.0084 0.9932 0.9927 1.7980 0.7356 0.7477 0.8100 0.7609 0.7586 1.6709 0.7949 1.6715 0.7947 0.7617 0.7668 1.7022 0.8007 1.6260 0.8085 1.6941 0.7607 1.6697 0.7976 0.7924 1.6428 0.8129 0.7704 1.6340 0.8082 0.7740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9795 0.9473 0.9390 0.7468 0.4982 0.4980 0.2326 0.2415 0.1220 0.6897 0.7597 0.7588 0.6309 0.7581 0.1613 0.6518 0.7649 0.1496 0.1359 0.6180 0.1777 0.7368 0.1598 0.7586 0.1572 0.6043 0.6311 0.1879 0.6536 0.7713 0.6577 0.7558 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 16 17 17 28 18 19 18 26 20 21 20 24 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.013039919 -1010.510742587007 -17.72887 16.13053 -1.59834 19.69325 -18.51497 1.17828 1.52164 -0.66404 0.85760 2.16299 5.49787 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.5663,-1.766,-.2172;1.6942,-3.0309,-.7807;1.0089,-1.869,1.0534;2.808,-1.1411,-.1601;.6506,-.9478,-1.0884;-.2857,-.7443,-.691;1.0291,-.0969,-1.5426;-1.0844,3.2172,-.0187;1.1611,3.8545,-.5908;-1.8803,-3.4915,-.4193;1.486,1.1289,-2.223;1.2044,1.8802,-1.643;-1.0515,.9679,2.174;-1.2642,.3631,1.4307;2.4493,1.1313,-2.1876;-1.2774,.486,2.9755;.6857,3.0211,-.5068;1.0374,2.5939,.317;-1.9946,3.1764,.3328;-1.903,2.6192,1.1175;-2.3127,-3.0736,.3335;-1.7386,-3.2871,1.0774;-1.58,-.5116,-.0496;-2.212,.0663,-.5559;-1.9832,-1.4031,.077;-3.1413,1.2635,-1.238;-2.7795,2.0172,-.7161;-4.0271,1.1279,-.8861;1.5025,1.7205,1.6789;.6201,1.3723,1.9386;1.9794,.9583,1.3364; 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 1069.1236648198 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.042e-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:1.5663,-1.766,-.2172;1.6942,-3.0309,-.7807;1.0089,-1.869,1.0534;2.808,-1.1411,-.1601;.6506,-.9478,-1.0884;-.2857,-.7443,-.691;1.0291,-.0969,-1.5426;-1.0844,3.2172,-.0187;1.1611,3.8545,-.5908;-1.8803,-3.4915,-.4193;1.486,1.1289,-2.223;1.2044,1.8802,-1.643;-1.0515,.9679,2.174;-1.2642,.3631,1.4307;2.4493,1.1313,-2.1876;-1.2774,.486,2.9755;.6857,3.0211,-.5068;1.0374,2.5939,.317;-1.9946,3.1764,.3328;-1.903,2.6192,1.1175;-2.3127,-3.0736,.3335;-1.7386,-3.2871,1.0774;-1.58,-.5116,-.0496;-2.212,.0663,-.5559;-1.9832,-1.4031,.077;-3.1413,1.2635,-1.238;-2.7795,2.0172,-.7161;-4.0271,1.1279,-.8861;1.5025,1.7205,1.6789;.6201,1.3723,1.9386;1.9794,.9583,1.3364; 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 2210 GEPOL Volume 1393.1522 GEPOL Surface-area 1050.0883 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1010.60086679 1069.12366482 -2079.72453161 -3530.84157616 1451.11704454 -0.08643285 -2014.93521357 1004.33434678 2.00623948 61.000051474614 61.000051474614 122.000102949228 -64.266091812343 -5.531414549436 -69.797506361780 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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-16.1225 -15.9582 -15.8981 -15.8792 -15.7422 -15.2171 -14.9571 -13.6286 -13.1970 -13.0878 -12.8756 -12.7429 -12.6683 -12.5656 -12.4087 -12.2366 -12.0938 -12.0202 -11.8645 -11.6452 -11.4217 -11.0497 -10.5296 -10.4391 -10.3434 -10.2642 -10.1614 -10.0916 -10.0722 -9.9333 2.7303 3.5132 4.0346 4.4001 4.7444 5.0500 5.9740 6.0977 6.3131 6.7253 7.3449 7.4048 7.9447 8.1053 8.6098 8.9876 9.0263 9.4372 9.7141 9.8345 10.2846 10.6689 11.5008 13.5881 13.9503 15.2442 21.3385 22.3202 22.7258 23.1173 23.2542 23.4432 23.8146 24.3020 24.5371 24.8330 25.1164 25.2246 25.4368 25.8100 26.1363 26.1832 26.5338 27.0844 27.1938 27.5949 27.6936 27.8005 28.5992 28.7255 29.2220 29.5945 30.0047 30.0607 30.4367 30.6639 31.2252 31.3602 31.6426 31.7194 32.1447 32.2605 32.4456 32.6436 32.7394 32.8723 33.0650 33.3088 33.4641 33.7042 34.0405 34.4260 34.8584 35.0297 35.3138 35.5488 35.5917 35.7616 36.6904 36.9365 37.3487 37.6970 37.8594 37.9793 38.6348 39.6636 40.5000 41.2336 45.0580 45.5963 45.7967 46.1550 47.6424 47.7841 47.9621 47.9949 48.0129 48.1222 48.1908 48.2732 48.3005 48.3627 48.4068 48.4444 48.5317 48.6175 48.7663 48.7710 48.8976 48.9735 49.1193 49.1279 49.2167 49.4335 49.8935 50.0006 50.3026 50.8545 51.5396 51.7846 51.9330 52.5404 52.8304 53.6264 53.8067 54.1078 54.5658 54.6409 55.1594 56.6849 60.1886 64.7524 66.0949 67.0504 67.4053 68.4647 68.7148 68.9638 69.5807 69.8763 70.3880 70.6042 72.4360 72.8700 73.6771 74.1217 74.1679 74.5914 74.8153 75.2701 76.0143 77.4187 80.6640 82.6022 88.1374 88.6683 88.8501 270.1989 686.4714 688.9154 691.2821 692.0174 692.9336 694.7161 696.2458 697.0923 699.0954 890.6020 891.1452 899.4038 -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 0.706789 -0.393403 -0.405434 -0.404860 -0.830052 0.531940 0.525110 0.459228 0.473292 0.475375 -0.903187 0.479869 -0.902214 0.474749 0.474206 0.467796 -0.894926 0.473337 -0.919609 0.448853 -0.865095 0.474244 -0.939211 0.480277 0.481342 -0.908764 0.461803 0.462639 -0.916235 0.465072 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 4.2932 9.3934 9.4054 9.4049 8.8301 0.4681 0.4749 0.5408 0.5267 0.5246 8.9032 0.5201 8.9022 0.5253 0.5258 0.5322 8.8949 0.5267 8.9196 0.5511 8.8651 0.5258 8.9392 0.5197 0.5187 8.9088 0.5382 0.5374 8.9162 0.5349 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 0.7068 -0.3934 -0.4054 -0.4049 -0.8301 0.5319 0.5251 0.4592 0.4733 0.4754 -0.9032 0.4799 -0.9022 0.4747 0.4742 0.4678 -0.8949 0.4733 -0.9196 0.4489 -0.8651 0.4742 -0.9392 0.4803 0.4813 -0.9088 0.4618 0.4626 -0.9162 0.4651 0.4671 3.6668 1.0084 0.9932 0.9927 1.7980 0.7356 0.7477 0.8100 0.7609 0.7586 1.6710 0.7949 1.6718 0.7947 0.7617 0.7667 1.7022 0.8008 1.6260 0.8086 1.6942 0.7607 1.6697 0.7977 0.7921 1.6427 0.8129 0.7704 1.6340 0.8081 0.7742 3.6668 1.0084 0.9932 0.9927 1.7980 0.7356 0.7477 0.8100 0.7609 0.7586 1.6710 0.7949 1.6718 0.7947 0.7617 0.7667 1.7022 0.8008 1.6260 0.8086 1.6942 0.7607 1.6697 0.7977 0.7921 1.6427 0.8129 0.7704 1.6340 0.8081 0.7742 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9795 0.9473 0.9387 0.7469 0.4980 0.4981 0.2328 0.2414 0.1220 0.6899 0.7597 0.7589 0.6310 0.7581 0.1612 0.6517 0.7649 0.1496 0.1359 0.6181 0.1777 0.7364 0.1598 0.7584 0.1573 0.6044 0.6308 0.1879 0.6535 0.7713 0.6578 0.7557 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 16 17 17 28 18 19 18 26 20 21 20 24 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.013040560 -1010.510746783320 -17.73814 16.12665 -1.61148 19.68592 -18.51795 1.16797 1.50947 -0.65966 0.84980 2.16407 5.50063 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.5663,-1.766,-.2172;1.6942,-3.0309,-.7807;1.0089,-1.869,1.0534;2.808,-1.1411,-.1601;.6506,-.9478,-1.0884;-.2857,-.7443,-.691;1.0291,-.0969,-1.5426;-1.0844,3.2172,-.0187;1.1611,3.8545,-.5908;-1.8803,-3.4915,-.4193;1.486,1.1289,-2.223;1.2044,1.8802,-1.643;-1.0515,.9679,2.174;-1.2642,.3631,1.4307;2.4493,1.1313,-2.1876;-1.2774,.486,2.9755;.6857,3.0211,-.5068;1.0374,2.5939,.317;-1.9946,3.1764,.3328;-1.903,2.6192,1.1175;-2.3127,-3.0736,.3335;-1.7386,-3.2871,1.0774;-1.58,-.5116,-.0496;-2.212,.0663,-.5559;-1.9832,-1.4031,.077;-3.1413,1.2635,-1.238;-2.7795,2.0172,-.7161;-4.0271,1.1279,-.8861;1.5025,1.7205,1.6789;.6201,1.3723,1.9386;1.9794,.9583,1.3364; 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 1069.1236648198 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.042e-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:1.5663,-1.766,-.2172;1.6942,-3.0309,-.7807;1.0089,-1.869,1.0534;2.808,-1.1411,-.1601;.6506,-.9478,-1.0884;-.2857,-.7443,-.691;1.0291,-.0969,-1.5426;-1.0844,3.2172,-.0187;1.1611,3.8545,-.5908;-1.8803,-3.4915,-.4193;1.486,1.1289,-2.223;1.2044,1.8802,-1.643;-1.0515,.9679,2.174;-1.2642,.3631,1.4307;2.4493,1.1313,-2.1876;-1.2774,.486,2.9755;.6857,3.0211,-.5068;1.0374,2.5939,.317;-1.9946,3.1764,.3328;-1.903,2.6192,1.1175;-2.3127,-3.0736,.3335;-1.7386,-3.2871,1.0774;-1.58,-.5116,-.0496;-2.212,.0663,-.5559;-1.9832,-1.4031,.077;-3.1413,1.2635,-1.238;-2.7795,2.0172,-.7161;-4.0271,1.1279,-.8861;1.5025,1.7205,1.6789;.6201,1.3723,1.9386;1.9794,.9583,1.3364; 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 2210 GEPOL Volume 1393.1522 GEPOL Surface-area 1050.0883 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60086858 1069.12366482 -2079.72453340 -3530.84165997 1451.11712657 -0.08643323 -2014.93533460 1004.33446602 2.00623936 61.000051472443 61.000051472443 122.000102944885 -64.266094930815 -5.531414617562 -69.797509548377 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 -681.5770 -681.5419 -681.4436 -531.0199 -530.6401 -530.5711 -530.4857 -530.4694 -530.2887 -530.1894 -530.1757 -530.0844 -192.1558 -35.5863 -34.2980 -34.2126 -31.3659 -30.7513 -30.6564 -30.4912 -30.2919 -30.1598 -29.9928 -29.8948 -29.6544 -17.6103 -17.3644 -16.5352 -16.3993 -16.2257 -16.1839 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