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:.9747,-2.043,-.7819;.5238,-3.1099,-.0238;2.1494,-1.5322,-.2309;1.1812,-2.4106,-2.104;-.1043,-.9838,-.7782;-.3055,-.5661,.1614;.0862,-.2128,-1.4278;-.8386,2.4102,-1.7031;2.7803,.9055,-.4257;1.5712,-1.5746,2.9074;.4641,.9634,-2.3058;1.2677,1.2997,-1.8281;-.5278,.0483,1.4492;-1.5058,.14,1.6353;.7656,.6583,-3.1698;-.1376,-.5498,2.1337;2.4689,1.7602,-.742;1.8807,2.0875,-.0292;-1.2885,3.0042,-1.0857;-.7291,2.964,-.2887;.6428,-1.6742,3.1472;.3922,-2.5178,2.7557;-3.0975,.4077,1.8165;-3.3207,.8898,.9822;-3.5281,-.4492,1.7239;-3.5897,1.6982,-.4856;-4.241,2.3897,-.3314;-2.7559,2.1782,-.6991;.5124,2.5159,1.0294;.1594,1.6352,1.2841;.6331,3.0015,1.8517; 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 1063.4302706860 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 1.997e-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 0.013 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9747,-2.043,-.7819;.5238,-3.1099,-.0238;2.1494,-1.5322,-.2309;1.1812,-2.4106,-2.104;-.1043,-.9838,-.7782;-.3055,-.5661,.1614;.0862,-.2128,-1.4278;-.8386,2.4102,-1.7031;2.7803,.9055,-.4257;1.5712,-1.5746,2.9074;.4641,.9634,-2.3058;1.2677,1.2997,-1.8281;-.5278,.0483,1.4492;-1.5058,.14,1.6353;.7656,.6583,-3.1698;-.1376,-.5498,2.1337;2.4689,1.7602,-.742;1.8807,2.0875,-.0292;-1.2885,3.0042,-1.0857;-.7291,2.964,-.2887;.6428,-1.6742,3.1472;.3922,-2.5178,2.7557;-3.0975,.4077,1.8165;-3.3207,.8898,.9822;-3.5281,-.4492,1.7239;-3.5897,1.6982,-.4856;-4.241,2.3897,-.3314;-2.7559,2.1782,-.6991;.5124,2.5159,1.0294;.1594,1.6352,1.2841;.6331,3.0015,1.8517; 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 2205 GEPOL Volume 1389.2137 GEPOL Surface-area 1042.8646 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60232842 1063.43027069 -2074.03259910 -3519.21674749 1445.18414838 -0.08281050 -2014.93630854 1004.33398013 2.00624130 61.000079667836 61.000079667836 122.000159335672 -64.265540499463 -5.531624382406 -69.797164881869 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 -681.6047 -681.6023 -681.5598 -531.1227 -530.7094 -530.6760 -530.4724 -530.4026 -530.2659 -530.1602 -530.0674 -530.0535 -192.1948 -35.6569 -34.3608 -34.3047 -31.4480 -30.7710 -30.6289 -30.4999 -30.3101 -30.1616 -29.9934 -29.7885 -29.6462 -17.5905 -17.3034 -16.5127 -16.4777 -16.3004 -16.2079 -15.9965 -15.9377 -15.9275 -15.8657 -15.7492 -15.2641 -15.0019 -13.6795 -13.4288 -13.0954 -12.8840 -12.8399 -12.6637 -12.5927 -12.4542 -12.1952 -12.1327 -11.9567 -11.8663 -11.5351 -11.4876 -11.2315 -10.5585 -10.4657 -10.3297 -10.2446 -10.1530 -10.0644 -9.9851 -9.9772 2.7834 3.5947 4.0249 4.4652 4.8652 5.0437 5.9606 6.1282 6.2426 6.6715 7.3752 7.7671 7.8476 8.1942 8.4260 8.5902 9.1232 9.4774 9.5698 9.9764 10.2973 10.5808 11.3231 13.0684 13.6583 14.9712 21.6528 22.2913 22.7370 22.7630 23.4295 23.5244 23.6683 23.9718 24.4256 24.6897 24.9335 25.1458 25.5380 25.8223 25.9439 26.0481 26.7782 26.9392 27.1989 27.6027 27.8866 28.2677 28.6516 28.8237 29.2780 29.6851 29.9174 30.1460 30.2474 30.6933 30.9363 31.3450 31.4884 31.7940 32.0975 32.1484 32.2576 32.6101 32.7021 32.9446 33.0847 33.3051 33.4665 33.6841 33.9379 34.2334 34.9465 35.0749 35.2092 35.5929 35.8599 36.3530 36.5064 37.1316 37.1844 37.6191 37.8311 38.2099 38.9428 39.3741 41.1206 42.1697 45.3025 46.0269 46.1493 46.9279 47.4150 47.5261 47.7443 47.9312 48.0380 48.1216 48.2087 48.2532 48.2759 48.3039 48.3407 48.4816 48.4873 48.5883 48.6181 48.6614 48.7587 48.8213 48.8826 48.9499 49.0383 49.1085 49.1789 49.4323 50.3966 51.2285 51.3582 51.8061 52.3875 52.4981 53.1559 53.5171 53.7771 53.7971 54.1838 54.4404 55.5613 57.2379 60.0864 64.8988 67.0503 67.2886 67.6161 67.9800 68.7839 69.0707 69.2839 69.5218 69.8172 70.0133 72.3962 73.3234 73.5751 74.0056 74.3990 74.5559 74.7131 75.5494 76.2397 77.0535 80.3438 82.3147 88.1118 88.9061 89.0264 270.1949 687.7720 687.9408 690.2110 691.7042 694.0771 695.0942 695.7101 696.9923 699.0319 890.6566 891.1978 899.3333 -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 0.695731 -0.391880 -0.402662 -0.395969 -0.822140 0.533028 0.524043 0.455790 0.459930 0.475686 -0.893434 0.478160 -0.945214 0.484028 0.481764 0.483524 -0.907106 0.466376 -0.923268 0.456611 -0.863736 0.474269 -0.913513 0.466532 0.462564 -0.917746 0.459629 0.462417 -0.895752 0.480417 0.471921 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 4.3043 9.3919 9.4027 9.3960 8.8221 0.4670 0.4760 0.5442 0.5401 0.5243 8.8934 0.5218 8.9452 0.5160 0.5182 0.5165 8.9071 0.5336 8.9233 0.5434 8.8637 0.5257 8.9135 0.5335 0.5374 8.9177 0.5404 0.5376 8.8958 0.5196 0.5281 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 0.6957 -0.3919 -0.4027 -0.3960 -0.8221 0.5330 0.5240 0.4558 0.4599 0.4757 -0.8934 0.4782 -0.9452 0.4840 0.4818 0.4835 -0.9071 0.4664 -0.9233 0.4566 -0.8637 0.4743 -0.9135 0.4665 0.4626 -0.9177 0.4596 0.4624 -0.8958 0.4804 0.4719 3.6803 1.0077 0.9988 1.0019 1.8147 0.7328 0.7468 0.8028 0.7821 0.7588 1.7090 0.7959 1.6626 0.7934 0.7546 0.7911 1.6455 0.8048 1.6233 0.8129 1.6993 0.7629 1.6387 0.8088 0.7702 1.6246 0.7728 0.8133 1.6957 0.7875 0.7633 3.6803 1.0077 0.9988 1.0019 1.8147 0.7328 0.7468 0.8028 0.7821 0.7588 1.7090 0.7959 1.6626 0.7934 0.7546 0.7911 1.6455 0.8048 1.6233 0.8129 1.6993 0.7629 1.6387 0.8088 0.7702 1.6246 0.7728 0.8133 1.6957 0.7875 0.7633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9670 0.9394 0.9673 0.7447 0.4882 0.5254 0.2386 0.2144 0.7264 0.7603 0.7577 0.6137 0.7500 0.1784 0.5927 0.6245 0.1364 0.1962 0.1628 0.6702 0.1348 0.6947 0.1614 0.1191 0.7553 0.6409 0.7710 0.1679 0.7740 0.6520 0.6452 0.7607 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 27 19 28 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.012976663 -1010.511380311527 -11.92595 11.40395 -0.52200 22.99704 -21.36581 1.63123 8.87478 -6.90736 1.96741 2.60847 6.63021 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:.972,-2.0434,-.7808;.5199,-3.1119,-.024;2.1455,-1.5333,-.2259;1.1812,-2.4109,-2.1023;-.1059,-.9859,-.7786;-.3084,-.5659,.1597;.0876,-.2161,-1.4279;-.8372,2.4121,-1.703;2.7783,.9067,-.4242;1.5742,-1.5712,2.9064;.4658,.9629,-2.3048;1.2719,1.2949,-1.8275;-.5299,.0505,1.4474;-1.5075,.142,1.6359;.766,.6603,-3.1695;-.1385,-.5475,2.1313;2.4708,1.7623,-.7416;1.881,2.0893,-.0301;-1.2882,3.0042,-1.0844;-.7298,2.9618,-.2867;.6458,-1.6727,3.1439;.3986,-2.5184,2.7539;-3.1011,.4054,1.8151;-3.322,.8895,.9812;-3.5275,-.4523,1.7193;-3.591,1.6982,-.4855;-4.2372,2.3922,-.3239;-2.7565,2.1763,-.7012;.5131,2.5156,1.0293;.1581,1.6358,1.2857;.6343,3.0031,1.8501; 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 1063.4605798077 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 2.001e-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:.972,-2.0434,-.7808;.5199,-3.1119,-.024;2.1455,-1.5333,-.2259;1.1812,-2.4109,-2.1023;-.1059,-.9859,-.7786;-.3084,-.5659,.1597;.0876,-.2161,-1.4279;-.8372,2.4121,-1.703;2.7783,.9067,-.4242;1.5742,-1.5712,2.9064;.4658,.9629,-2.3048;1.2719,1.2949,-1.8275;-.5299,.0505,1.4474;-1.5075,.142,1.6359;.766,.6603,-3.1695;-.1385,-.5475,2.1313;2.4708,1.7623,-.7416;1.881,2.0893,-.0301;-1.2882,3.0042,-1.0844;-.7298,2.9618,-.2867;.6458,-1.6727,3.1439;.3986,-2.5184,2.7539;-3.1011,.4054,1.8151;-3.322,.8895,.9812;-3.5275,-.4523,1.7193;-3.591,1.6982,-.4855;-4.2372,2.3922,-.3239;-2.7565,2.1763,-.7012;.5131,2.5156,1.0293;.1581,1.6358,1.2857;.6343,3.0031,1.8501; 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 2207 GEPOL Volume 1389.2180 GEPOL Surface-area 1043.0349 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60237310 1063.46057981 -2074.06295291 -3519.26287885 1445.19992594 -0.08285917 -2014.93877769 1004.33640458 2.00623891 61.000081908747 61.000081908747 122.000163817494 -64.265771885790 -5.531629862226 -69.797401748016 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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-15.9970 -15.9386 -15.9332 -15.8666 -15.7477 -15.2612 -14.9973 -13.6796 -13.4293 -13.0966 -12.8831 -12.8358 -12.6640 -12.5950 -12.4558 -12.1964 -12.1303 -11.9607 -11.8646 -11.5386 -11.4838 -11.2383 -10.5632 -10.4664 -10.3321 -10.2445 -10.1562 -10.0655 -9.9882 -9.9748 2.7829 3.5967 4.0254 4.4671 4.8657 5.0466 5.9619 6.1289 6.2408 6.6736 7.3742 7.7697 7.8470 8.1922 8.4235 8.5926 9.1237 9.4764 9.5625 9.9643 10.2893 10.5662 11.3443 13.0630 13.6543 14.9680 21.6538 22.2905 22.7377 22.7671 23.4163 23.5187 23.6688 23.9701 24.4264 24.6935 24.9369 25.1493 25.5433 25.8231 25.9354 26.0490 26.7851 26.9394 27.2031 27.6053 27.8882 28.2678 28.6619 28.8317 29.2769 29.6835 29.9137 30.1414 30.2535 30.6966 30.9399 31.3492 31.4842 31.7944 32.0980 32.1507 32.2493 32.6015 32.7014 32.9456 33.0841 33.3027 33.4625 33.6809 33.9464 34.2317 34.9432 35.0738 35.2198 35.6038 35.8730 36.3578 36.5053 37.1240 37.1820 37.6159 37.8295 38.2195 38.9423 39.3674 41.1164 42.1572 45.3071 46.0202 46.1515 46.9327 47.4173 47.5201 47.7434 47.9246 48.0394 48.1197 48.2059 48.2522 48.2770 48.3054 48.3406 48.4815 48.4846 48.5840 48.6156 48.6583 48.7581 48.8181 48.8795 48.9484 49.0342 49.1031 49.1796 49.4314 50.3836 51.2159 51.3496 51.8053 52.3864 52.4943 53.1550 53.5164 53.7772 53.8007 54.1775 54.4405 55.5646 57.2505 60.1372 64.9053 67.0570 67.2855 67.6176 67.9901 68.7917 69.0826 69.2781 69.5287 69.8303 70.0178 72.3991 73.2988 73.5531 74.0224 74.3885 74.5661 74.7113 75.5487 76.2043 77.0247 80.3124 82.3411 88.1063 88.8979 89.0258 270.2073 687.7719 687.9387 690.2042 691.6939 694.0802 695.0996 695.7150 696.9748 699.0033 890.6627 891.1965 899.3362 -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 0.695241 -0.392448 -0.402746 -0.395828 -0.821290 0.533148 0.524239 0.455726 0.459921 0.475562 -0.893477 0.478128 -0.944949 0.484038 0.481609 0.483555 -0.907049 0.466323 -0.923299 0.456590 -0.863767 0.474296 -0.913633 0.466517 0.462541 -0.917592 0.459662 0.462366 -0.895784 0.480515 0.471886 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 4.3048 9.3924 9.4027 9.3958 8.8213 0.4669 0.4758 0.5443 0.5401 0.5244 8.8935 0.5219 8.9449 0.5160 0.5184 0.5164 8.9070 0.5337 8.9233 0.5434 8.8638 0.5257 8.9136 0.5335 0.5375 8.9176 0.5403 0.5376 8.8958 0.5195 0.5281 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 0.6952 -0.3924 -0.4027 -0.3958 -0.8213 0.5331 0.5242 0.4557 0.4599 0.4756 -0.8935 0.4781 -0.9449 0.4840 0.4816 0.4836 -0.9070 0.4663 -0.9233 0.4566 -0.8638 0.4743 -0.9136 0.4665 0.4625 -0.9176 0.4597 0.4624 -0.8958 0.4805 0.4719 3.6810 1.0068 0.9987 1.0021 1.8158 0.7328 0.7466 0.8028 0.7820 0.7589 1.7089 0.7958 1.6631 0.7934 0.7547 0.7911 1.6456 0.8049 1.6232 0.8130 1.6992 0.7629 1.6385 0.8088 0.7702 1.6250 0.7728 0.8134 1.6957 0.7874 0.7633 3.6810 1.0068 0.9987 1.0021 1.8158 0.7328 0.7466 0.8028 0.7820 0.7589 1.7089 0.7958 1.6631 0.7934 0.7547 0.7911 1.6456 0.8049 1.6232 0.8130 1.6992 0.7629 1.6385 0.8088 0.7702 1.6250 0.7728 0.8134 1.6957 0.7874 0.7633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9662 0.9393 0.9675 0.7461 0.4881 0.5255 0.2386 0.2142 0.7265 0.7604 0.7578 0.6137 0.7502 0.1785 0.5928 0.6247 0.1365 0.1961 0.1625 0.6702 0.1349 0.6946 0.1614 0.1192 0.7553 0.6407 0.7710 0.1681 0.7740 0.6522 0.6449 0.7607 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 27 19 28 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.012977187 -1010.511409085089 -11.89558 11.38508 -0.51050 23.00704 -21.37154 1.63550 8.86133 -6.89378 1.96756 2.60897 6.63148 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:.967,-2.0458,-.779;.5153,-3.1163,-.022;2.1404,-1.5362,-.2227;1.1756,-2.4136,-2.1001;-.1089,-.9906,-.777;-.3109,-.5669,.1597;.0871,-.2221,-1.4261;-.8369,2.4107,-1.7001;2.7783,.9097,-.4223;1.5816,-1.5664,2.8985;.4691,.9583,-2.3047;1.2703,1.3013,-1.8257;-.5334,.0552,1.4448;-1.5114,.1422,1.6325;.7776,.6577,-3.1666;-.141,-.5424,2.1283;2.4713,1.7649,-.7409;1.8825,2.0904,-.028;-1.2864,3.0051,-1.0825;-.7267,2.9644,-.2854;.6542,-1.6692,3.1378;.407,-2.5148,2.7467;-3.1065,.4023,1.8119;-3.327,.885,.9771;-3.5311,-.4558,1.7193;-3.5896,1.6989,-.4838;-4.2352,2.3929,-.3224;-2.7553,2.1785,-.6963;.5132,2.5164,1.0299;.1584,1.6357,1.286;.635,3.0044,1.8501; 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 1063.5429460434 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 1.997e-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:.967,-2.0458,-.779;.5153,-3.1163,-.022;2.1404,-1.5362,-.2227;1.1756,-2.4136,-2.1001;-.1089,-.9906,-.777;-.3109,-.5669,.1597;.0871,-.2221,-1.4261;-.8369,2.4107,-1.7001;2.7783,.9097,-.4223;1.5816,-1.5664,2.8985;.4691,.9583,-2.3047;1.2703,1.3013,-1.8257;-.5334,.0552,1.4448;-1.5114,.1422,1.6325;.7776,.6577,-3.1666;-.141,-.5424,2.1283;2.4713,1.7649,-.7409;1.8825,2.0904,-.028;-1.2864,3.0051,-1.0825;-.7267,2.9644,-.2854;.6542,-1.6692,3.1378;.407,-2.5148,2.7467;-3.1065,.4023,1.8119;-3.327,.885,.9771;-3.5311,-.4558,1.7193;-3.5896,1.6989,-.4838;-4.2352,2.3929,-.3224;-2.7553,2.1785,-.6963;.5132,2.5164,1.0299;.1584,1.6357,1.286;.635,3.0044,1.8501; 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 1389.0874 GEPOL Surface-area 1042.8948 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60244102 1063.54294604 -2074.14538707 -3519.41439620 1445.26900913 -0.08284553 -2014.94439541 1004.34195439 2.00623342 61.000090696313 61.000090696313 122.000181392626 -64.266308825786 -5.531657320576 -69.797966146361 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 -681.5918 -681.5799 -681.5692 -531.1606 -530.7039 -530.6672 -530.4926 -530.3986 -530.2697 -530.1480 -530.0668 -530.0599 -192.1905 -35.6471 -34.3491 -34.2961 -31.4815 -30.7674 -30.6355 -30.4996 -30.3139 -30.1657 -30.0035 -29.7916 -29.6542 -17.6141 -17.3212 -16.5028 -16.4699 -16.3027 -16.2033 -15.9931 -15.9419 -15.9387 -15.8673 -15.7451 -15.2604 -14.9897 -13.6798 -13.4300 -13.0989 -12.8846 -12.8337 -12.6610 -12.5914 -12.4618 -12.1999 -12.1298 -11.9608 -11.8633 -11.5415 -11.4825 -11.2428 -10.5642 -10.4677 -10.3375 -10.2438 -10.1530 -10.0635 -9.9889 -9.9779 2.7812 3.5978 4.0289 4.4701 4.8663 5.0503 5.9628 6.1271 6.2396 6.6759 7.3736 7.7740 7.8516 8.1922 8.4197 8.6007 9.1142 9.4784 9.5574 9.9509 10.2862 10.5579 11.3837 13.0527 13.6559 14.9628 21.6524 22.3009 22.7352 22.7793 23.4105 23.5157 23.6830 23.9610 24.4268 24.6973 24.9410 25.1534 25.5486 25.8214 25.9258 26.0520 26.7929 26.9466 27.2072 27.6100 27.8930 28.2709 28.6711 28.8357 29.2784 29.6790 29.9159 30.1288 30.2568 30.7011 30.9309 31.3356 31.4815 31.8012 32.1092 32.1582 32.2471 32.5987 32.6994 32.9472 33.0846 33.3129 33.4655 33.6886 33.9413 34.2373 34.9396 35.0781 35.2385 35.5942 35.8857 36.3674 36.5025 37.1249 37.1775 37.6059 37.8431 38.2104 38.9374 39.3436 41.1097 42.1472 45.3169 46.0069 46.1535 46.9314 47.4199 47.5146 47.7401 47.9131 48.0434 48.1227 48.2020 48.2579 48.2766 48.3082 48.3410 48.4795 48.4822 48.5817 48.6099 48.6566 48.7584 48.8174 48.8790 48.9530 49.0249 49.0983 49.1759 49.4304 50.3847 51.2144 51.3423 51.8111 52.3930 52.4864 53.1411 53.5268 53.7720 53.8002 54.1830 54.4433 55.5547 57.2595 60.2259 64.9108 67.0684 67.2843 67.6151 67.9781 68.8234 69.0886 69.3200 69.5430 69.8516 70.0240 72.4039 73.2760 73.5554 73.9958 74.3794 74.5744 74.6826 75.5638 76.1809 77.0071 80.2957 82.3954 88.0950 88.8942 89.0159 270.2316 687.7757 687.9355 690.1986 691.6770 694.0828 695.1039 695.7124 696.9575 698.9966 890.6453 891.1997 899.3263 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 0.694150 -0.394010 -0.403138 -0.395406 -0.818866 0.533387 0.524565 0.455511 0.459829 0.475365 -0.893607 0.477775 -0.944426 0.484136 0.481317 0.483555 -0.906809 0.466342 -0.923184 0.456690 -0.863945 0.474188 -0.913960 0.466724 0.462405 -0.917393 0.459714 0.462405 -0.895894 0.480749 0.471832 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 4.3059 9.3940 9.4031 9.3954 8.8189 0.4666 0.4754 0.5445 0.5402 0.5246 8.8936 0.5222 8.9444 0.5159 0.5187 0.5164 8.9068 0.5337 8.9232 0.5433 8.8639 0.5258 8.9140 0.5333 0.5376 8.9174 0.5403 0.5376 8.8959 0.5193 0.5282 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 0.6941 -0.3940 -0.4031 -0.3954 -0.8189 0.5334 0.5246 0.4555 0.4598 0.4754 -0.8936 0.4778 -0.9444 0.4841 0.4813 0.4836 -0.9068 0.4663 -0.9232 0.4567 -0.8639 0.4742 -0.9140 0.4667 0.4624 -0.9174 0.4597 0.4624 -0.8959 0.4807 0.4718 3.6826 1.0046 0.9980 1.0026 1.8190 0.7325 0.7464 0.8029 0.7820 0.7591 1.7084 0.7961 1.6640 0.7934 0.7549 0.7910 1.6460 0.8048 1.6233 0.8130 1.6987 0.7630 1.6380 0.8086 0.7703 1.6253 0.7727 0.8133 1.6957 0.7871 0.7634 3.6826 1.0046 0.9980 1.0026 1.8190 0.7325 0.7464 0.8029 0.7820 0.7591 1.7084 0.7961 1.6640 0.7934 0.7549 0.7910 1.6460 0.8048 1.6233 0.8130 1.6987 0.7630 1.6380 0.8086 0.7703 1.6253 0.7727 0.8133 1.6957 0.7871 0.7634 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9639 0.9389 0.9680 0.7495 0.4878 0.5260 0.2387 0.2135 0.7271 0.7608 0.7579 0.6139 0.7505 0.1786 0.5928 0.6254 0.1367 0.1962 0.1617 0.6702 0.1349 0.6942 0.1613 0.1196 0.7553 0.6401 0.7711 0.1684 0.7739 0.6522 0.6444 0.7607 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 27 19 28 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.012978606 -1010.511463528375 -11.84578 11.34202 -0.50376 23.04047 -21.38852 1.65195 8.84505 -6.87724 1.96780 2.61820 6.65493 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:.9642,-2.0473,-.7778;.512,-3.1182,-.0208;2.1377,-1.5386,-.2207;1.1738,-2.4156,-2.0985;-.1106,-.9918,-.7767;-.3129,-.5671,.1595;.0863,-.2237,-1.4255;-.8359,2.4123,-1.6997;2.7793,.9116,-.4192;1.5856,-1.5621,2.8943;.4709,.9576,-2.3033;1.2739,1.2955,-1.8241;-.5349,.0571,1.4435;-1.513,.1426,1.6319;.7783,.6573,-3.166;-.1412,-.5396,2.1265;2.4719,1.7661,-.7398;1.8823,2.0924,-.0277;-1.2856,3.0053,-1.0811;-.7254,2.9641,-.2843;.6583,-1.6672,3.134;.4125,-2.5121,2.7411;-3.1088,.3992,1.8106;-3.3288,.8843,.9769;-3.5332,-.459,1.7159;-3.5892,1.6993,-.4827;-4.2342,2.3941,-.3205;-2.7548,2.1784,-.6956;.5134,2.5169,1.0305;.1568,1.6368,1.2858;.6348,3.0049,1.8508; 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 1063.5954723743 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 1.996e-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:.9642,-2.0473,-.7778;.512,-3.1182,-.0208;2.1377,-1.5386,-.2207;1.1738,-2.4156,-2.0985;-.1106,-.9918,-.7767;-.3129,-.5671,.1595;.0863,-.2237,-1.4255;-.8359,2.4123,-1.6997;2.7793,.9116,-.4192;1.5856,-1.5621,2.8943;.4709,.9576,-2.3033;1.2739,1.2955,-1.8241;-.5349,.0571,1.4435;-1.513,.1426,1.6319;.7783,.6573,-3.166;-.1412,-.5396,2.1265;2.4719,1.7661,-.7398;1.8823,2.0924,-.0277;-1.2856,3.0053,-1.0811;-.7254,2.9641,-.2843;.6583,-1.6672,3.134;.4125,-2.5121,2.7411;-3.1088,.3992,1.8106;-3.3288,.8843,.9769;-3.5332,-.459,1.7159;-3.5892,1.6993,-.4827;-4.2342,2.3941,-.3205;-2.7548,2.1784,-.6956;.5134,2.5169,1.0305;.1568,1.6368,1.2858;.6348,3.0049,1.8508; 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 2208 GEPOL Volume 1389.0929 GEPOL Surface-area 1042.9434 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60237901 1063.59547237 -2074.19785139 -3519.51399799 1445.31614660 -0.08283977 -2014.94177507 1004.33939606 2.00623592 61.000093780555 61.000093780555 122.000187561111 -64.266330035261 -5.531652156308 -69.797982191569 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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47.7398 47.9105 48.0459 48.1231 48.2031 48.2586 48.2774 48.3084 48.3396 48.4795 48.4860 48.5842 48.6052 48.6561 48.7592 48.8177 48.8798 48.9515 49.0262 49.0973 49.1761 49.4331 50.3810 51.2098 51.3405 51.8115 52.3940 52.4830 53.1436 53.5252 53.7706 53.8022 54.1840 54.4436 55.5602 57.2661 60.2427 64.9130 67.0676 67.2796 67.6203 67.9869 68.8211 69.0876 69.3073 69.5448 69.8499 70.0300 72.4054 73.2618 73.5409 74.0158 74.3843 74.5791 74.6971 75.5715 76.1707 77.0024 80.2910 82.4055 88.0863 88.8951 89.0143 270.2340 687.7798 687.9353 690.1985 691.6747 694.0933 695.1145 695.7223 696.9544 698.9927 890.6473 891.1987 899.3241 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 0.694101 -0.394320 -0.403191 -0.395434 -0.818461 0.533437 0.524571 0.455436 0.459827 0.475314 -0.893705 0.477740 -0.944202 0.484153 0.481250 0.483505 -0.906718 0.466317 -0.923197 0.456730 -0.863979 0.474114 -0.914051 0.466724 0.462441 -0.917253 0.459736 0.462369 -0.895966 0.480822 0.471889 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 4.3059 9.3943 9.4032 9.3954 8.8185 0.4666 0.4754 0.5446 0.5402 0.5247 8.8937 0.5223 8.9442 0.5158 0.5187 0.5165 8.9067 0.5337 8.9232 0.5433 8.8640 0.5259 8.9141 0.5333 0.5376 8.9173 0.5403 0.5376 8.8960 0.5192 0.5281 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 0.6941 -0.3943 -0.4032 -0.3954 -0.8185 0.5334 0.5246 0.4554 0.4598 0.4753 -0.8937 0.4777 -0.9442 0.4842 0.4813 0.4835 -0.9067 0.4663 -0.9232 0.4567 -0.8640 0.4741 -0.9141 0.4667 0.4624 -0.9173 0.4597 0.4624 -0.8960 0.4808 0.4719 3.6827 1.0043 0.9979 1.0025 1.8195 0.7325 0.7464 0.8029 0.7819 0.7592 1.7082 0.7962 1.6643 0.7934 0.7549 0.7910 1.6461 0.8048 1.6232 0.8130 1.6986 0.7632 1.6379 0.8086 0.7703 1.6256 0.7726 0.8133 1.6957 0.7870 0.7633 3.6827 1.0043 0.9979 1.0025 1.8195 0.7325 0.7464 0.8029 0.7819 0.7592 1.7082 0.7962 1.6643 0.7934 0.7549 0.7910 1.6461 0.8048 1.6232 0.8130 1.6986 0.7632 1.6379 0.8086 0.7703 1.6256 0.7726 0.8133 1.6957 0.7870 0.7633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9634 0.9389 0.9680 0.7499 0.4877 0.5262 0.2388 0.2134 0.7273 0.7609 0.7580 0.6140 0.7506 0.1786 0.5927 0.6257 0.1368 0.1962 0.1615 0.6702 0.1350 0.6940 0.1613 0.1198 0.7553 0.6400 0.7710 0.1686 0.7739 0.6523 0.6442 0.7606 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 27 19 28 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.012980262 -1010.511400758799 -11.82075 11.32044 -0.50031 23.05978 -21.40067 1.65911 8.82955 -6.86732 1.96223 2.61788 6.65413 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:.9583,-2.0518,-.7741;.5028,-3.1222,-.018;2.1313,-1.545,-.2142;1.1718,-2.4213,-2.0941;-.1149,-.9944,-.7767;-.3189,-.5671,.1581;.085,-.2271,-1.4252;-.8335,2.4145,-1.6978;2.7782,.9114,-.4154;1.5951,-1.5508,2.8832;.4745,.9547,-2.3012;1.2751,1.2929,-1.8189;-.5387,.0608,1.4403;-1.5164,.1454,1.6316;.7857,.6544,-3.1632;-.1414,-.5343,2.1221;2.4737,1.7671,-.736;1.8824,2.0946,-.0255;-1.2834,3.0066,-1.0788;-.7249,2.9625,-.2809;.6681,-1.6609,3.1232;.4267,-2.5065,2.7298;-3.114,.3933,1.8065;-3.332,.8787,.972;-3.5348,-.4672,1.7091;-3.5903,1.7022,-.4828;-4.2297,2.4005,-.3096;-2.7534,2.1771,-.6963;.5133,2.5184,1.0316;.1538,1.6396,1.2868;.6341,3.0075,1.8516; 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 1063.6953868656 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 1.999e-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:.9583,-2.0518,-.7741;.5028,-3.1222,-.018;2.1313,-1.545,-.2142;1.1718,-2.4213,-2.0941;-.1149,-.9944,-.7767;-.3189,-.5671,.1581;.085,-.2271,-1.4252;-.8335,2.4145,-1.6978;2.7782,.9114,-.4154;1.5951,-1.5508,2.8832;.4745,.9547,-2.3012;1.2751,1.2929,-1.8189;-.5387,.0608,1.4403;-1.5164,.1454,1.6316;.7857,.6544,-3.1632;-.1414,-.5343,2.1221;2.4737,1.7671,-.736;1.8824,2.0946,-.0255;-1.2834,3.0066,-1.0788;-.7249,2.9625,-.2809;.6681,-1.6609,3.1232;.4267,-2.5065,2.7298;-3.114,.3933,1.8065;-3.332,.8787,.972;-3.5348,-.4672,1.7091;-3.5903,1.7022,-.4828;-4.2297,2.4005,-.3096;-2.7534,2.1771,-.6963;.5133,2.5184,1.0316;.1538,1.6396,1.2868;.6341,3.0075,1.8516; 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 2208 GEPOL Volume 1389.1036 GEPOL Surface-area 1042.9780 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60244244 1063.69538687 -2074.29782931 -3519.69684552 1445.39901621 -0.08290116 -2014.93545055 1004.33300811 2.00624239 61.000101333023 61.000101333023 122.000202666045 -64.265377177512 -5.531558614521 -69.796935792033 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 -681.5866 -681.5800 -681.5695 -531.1645 -530.7003 -530.6641 -530.4959 -530.4019 -530.2682 -530.1476 -530.0653 -530.0630 -192.1909 -35.6435 -34.3458 -34.2907 -31.4877 -30.7655 -30.6336 -30.4977 -30.3087 -30.1646 -30.0001 -29.7908 -29.6487 -17.6180 -17.3190 -16.5031 -16.4662 -16.3085 -16.1996 -15.9939 -15.9406 -15.9319 -15.8640 -15.7451 -15.2570 -14.9859 -13.6780 -13.4273 -13.0970 -12.8827 -12.8334 -12.6584 -12.5907 -12.4613 -12.1990 -12.1272 -11.9590 -11.8618 -11.5420 -11.4797 -11.2449 -10.5631 -10.4674 -10.3386 -10.2449 -10.1538 -10.0590 -9.9889 -9.9767 2.7776 3.6024 4.0215 4.4672 4.8607 5.0421 5.9559 6.1202 6.2415 6.6842 7.3703 7.7761 7.8610 8.1902 8.4133 8.6031 9.1287 9.4846 9.5514 9.9433 10.2809 10.5491 11.3907 13.0435 13.6608 14.9596 21.6571 22.3038 22.7254 22.7812 23.3992 23.5084 23.6872 23.9595 24.4282 24.6971 24.9439 25.1495 25.5421 25.8225 25.9169 26.0478 26.7920 26.9522 27.2056 27.6084 27.8905 28.2553 28.6756 28.8334 29.2857 29.6790 29.9038 30.1179 30.2734 30.7027 30.9206 31.3398 31.4835 31.7966 32.1118 32.1632 32.2359 32.5890 32.6994 32.9475 33.0885 33.3111 33.4563 33.6906 33.9455 34.2346 34.9363 35.0795 35.2810 35.6011 35.9116 36.4006 36.5008 37.1178 37.1737 37.6029 37.8646 38.2239 38.9266 39.3012 41.1060 42.1334 45.3004 46.0234 46.1596 46.9345 47.4234 47.5036 47.7401 47.9048 48.0506 48.1252 48.2024 48.2607 48.2789 48.3096 48.3424 48.4793 48.4898 48.5853 48.5965 48.6538 48.7592 48.8166 48.8771 48.9484 49.0276 49.0949 49.1810 49.4300 50.3773 51.2060 51.3331 51.8069 52.3886 52.4781 53.1366 53.5232 53.7644 53.8031 54.1851 54.4457 55.5625 57.2734 60.2410 64.9178 67.0605 67.2701 67.6332 67.9836 68.7890 69.0744 69.2666 69.5401 69.8364 70.0172 72.4057 73.2656 73.5524 74.0281 74.3801 74.5772 74.7024 75.5537 76.1688 76.9803 80.2874 82.4087 88.0743 88.8941 89.0118 270.2228 687.7812 687.9341 690.1893 691.6691 694.1061 695.1141 695.7246 696.9478 698.9878 890.6457 891.2021 899.3207 -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 0.694405 -0.394638 -0.403295 -0.395492 -0.818283 0.533337 0.524569 0.455193 0.459758 0.475216 -0.893797 0.477472 -0.944051 0.484229 0.481176 0.483614 -0.906653 0.466383 -0.923166 0.456811 -0.864073 0.474045 -0.914153 0.466771 0.462478 -0.917054 0.459865 0.462299 -0.895992 0.481032 0.471993 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 4.3056 9.3946 9.4033 9.3955 8.8183 0.4667 0.4754 0.5448 0.5402 0.5248 8.8938 0.5225 8.9441 0.5158 0.5188 0.5164 8.9067 0.5336 8.9232 0.5432 8.8641 0.5260 8.9142 0.5332 0.5375 8.9171 0.5401 0.5377 8.8960 0.5190 0.5280 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 0.6944 -0.3946 -0.4033 -0.3955 -0.8183 0.5333 0.5246 0.4552 0.4598 0.4752 -0.8938 0.4775 -0.9441 0.4842 0.4812 0.4836 -0.9067 0.4664 -0.9232 0.4568 -0.8641 0.4740 -0.9142 0.4668 0.4625 -0.9171 0.4599 0.4623 -0.8960 0.4810 0.4720 3.6824 1.0039 0.9977 1.0024 1.8198 0.7326 0.7464 0.8030 0.7818 0.7594 1.7077 0.7965 1.6647 0.7934 0.7550 0.7909 1.6462 0.8048 1.6232 0.8130 1.6984 0.7634 1.6379 0.8085 0.7704 1.6259 0.7725 0.8134 1.6959 0.7868 0.7632 3.6824 1.0039 0.9977 1.0024 1.8198 0.7326 0.7464 0.8030 0.7818 0.7594 1.7077 0.7965 1.6647 0.7934 0.7550 0.7909 1.6462 0.8048 1.6232 0.8130 1.6984 0.7634 1.6379 0.8085 0.7704 1.6259 0.7725 0.8134 1.6959 0.7868 0.7632 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9627 0.9390 0.9679 0.7500 0.4875 0.5264 0.2392 0.2132 0.7279 0.7612 0.7580 0.6141 0.7507 0.1788 0.5925 0.6259 0.1369 0.1964 0.1611 0.6701 0.1350 0.6935 0.1611 0.1203 0.7551 0.6397 0.7710 0.1687 0.7738 0.6525 0.6438 0.7605 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 27 19 28 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.012986099 -1010.511477310425 -11.76153 11.27482 -0.48670 23.10722 -21.43646 1.67076 8.79711 -6.83167 1.96544 2.62512 6.67253 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:.9522,-2.0576,-.7702;.4912,-3.1262,-.0153;2.1246,-1.5531,-.2069;1.1689,-2.4284,-2.0894;-.1189,-.9971,-.7769;-.3235,-.5675,.1571;.085,-.2307,-1.4254;-.8311,2.4172,-1.6969;2.7797,.9113,-.4073;1.605,-1.5354,2.8703;.4778,.9518,-2.2989;1.2776,1.2888,-1.815;-.5428,.0642,1.4369;-1.5213,.1424,1.6283;.7897,.652,-3.1607;-.1406,-.5287,2.1178;2.4743,1.7658,-.7298;1.8818,2.0951,-.0212;-1.282,3.0067,-1.0763;-.7216,2.9643,-.2795;.6795,-1.6534,3.1125;.4432,-2.4983,2.7145;-3.1184,.3858,1.804;-3.3343,.8779,.9725;-3.5362,-.4752,1.6967;-3.5908,1.7052,-.4807;-4.2273,2.4045,-.3019;-2.7531,2.1781,-.6952;.5121,2.5212,1.0331;.1509,1.6428,1.2877;.6319,3.0104,1.8532; 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 1063.8534707182 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 1.998e-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:.9522,-2.0576,-.7702;.4912,-3.1262,-.0153;2.1246,-1.5531,-.2069;1.1689,-2.4284,-2.0894;-.1189,-.9971,-.7769;-.3235,-.5675,.1571;.085,-.2307,-1.4254;-.8311,2.4172,-1.6969;2.7797,.9113,-.4073;1.605,-1.5354,2.8703;.4778,.9518,-2.2989;1.2776,1.2888,-1.815;-.5428,.0642,1.4369;-1.5213,.1424,1.6283;.7897,.652,-3.1607;-.1406,-.5287,2.1178;2.4743,1.7658,-.7298;1.8818,2.0951,-.0212;-1.282,3.0067,-1.0763;-.7216,2.9643,-.2795;.6795,-1.6534,3.1125;.4432,-2.4983,2.7145;-3.1184,.3858,1.804;-3.3343,.8779,.9725;-3.5362,-.4752,1.6967;-3.5908,1.7052,-.4807;-4.2273,2.4045,-.3019;-2.7531,2.1781,-.6952;.5121,2.5212,1.0331;.1509,1.6428,1.2877;.6319,3.0104,1.8532; 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 2205 GEPOL Volume 1389.0645 GEPOL Surface-area 1042.7913 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [belvis28.ccc.uam.es:01185] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected Overall time for CPCM initialization 0.7s -1010.60246507 1063.85347072 -2074.45593579 -3520.00318555 1445.54724976 -0.08282965 -2014.93548958 1004.33302451 2.00624239 61.000110259708 61.000110259708 122.000220519416 -64.265298025681 -5.531552316153 -69.796850341834 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5869 -681.5842 -681.5700 -531.1604 -530.6992 -530.6637 -530.4955 -530.4049 -530.2673 -530.1519 -530.0655 -530.0633 -192.1926 -35.6445 -34.3475 -34.2920 -31.4832 -30.7653 -30.6324 -30.4987 -30.3102 -30.1647 -29.9994 -29.7903 -29.6500 -17.6147 -17.3112 -16.5025 -16.4685 -16.3148 -16.1986 -15.9949 -15.9428 -15.9297 -15.8683 -15.7453 -15.2574 -14.9869 -13.6760 -13.4259 -13.0986 -12.8842 -12.8360 -12.6559 -12.5891 -12.4618 -12.2004 -12.1275 -11.9592 -11.8633 -11.5396 -11.4810 -11.2445 -10.5608 -10.4670 -10.3380 -10.2461 -10.1540 -10.0601 -9.9918 -9.9757 2.7761 3.6062 4.0193 4.4667 4.8590 5.0406 5.9518 6.1180 6.2429 6.6861 7.3715 7.7798 7.8721 8.1899 8.4073 8.6036 9.1316 9.4853 9.5521 9.9386 10.2826 10.5495 11.3795 13.0460 13.6689 14.9612 21.6550 22.3076 22.7177 22.7798 23.3965 23.5025 23.6894 23.9612 24.4190 24.6940 24.9434 25.1501 25.5372 25.8230 25.9128 26.0483 26.7906 26.9600 27.2031 27.6079 27.8925 28.2518 28.6808 28.8288 29.2900 29.6822 29.8952 30.1110 30.2852 30.7042 30.9063 31.3365 31.4909 31.7920 32.1058 32.1620 32.2340 32.5821 32.6990 32.9485 33.0941 33.3127 33.4520 33.6972 33.9519 34.2334 34.9337 35.0777 35.3196 35.6034 35.9274 36.4243 36.4990 37.1139 37.1722 37.5945 37.8801 38.2206 38.9238 39.2767 41.1034 42.1348 45.2941 46.0201 46.1555 46.9343 47.4229 47.5024 47.7403 47.9031 48.0495 48.1275 48.2037 48.2603 48.2795 48.3108 48.3419 48.4779 48.4889 48.5833 48.5950 48.6555 48.7585 48.8163 48.8751 48.9503 49.0252 49.0930 49.1797 49.4311 50.3788 51.2020 51.3276 51.8011 52.3866 52.4735 53.1257 53.5259 53.7556 53.8059 54.1878 54.4493 55.5593 57.2819 60.2193 64.9190 67.0616 67.2750 67.6444 67.9928 68.7865 69.0830 69.2425 69.5358 69.8339 70.0162 72.4045 73.2612 73.5543 74.0374 74.3692 74.5792 74.7038 75.5598 76.1647 76.9803 80.2835 82.4020 88.0805 88.8931 89.0102 270.2133 687.7839 687.9324 690.1881 691.6650 694.1124 695.1104 695.7220 696.9467 698.9938 890.6463 891.2117 899.3321 -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 0.694602 -0.394436 -0.403299 -0.395527 -0.818655 0.533119 0.524494 0.455035 0.459765 0.475070 -0.893835 0.477459 -0.943940 0.484291 0.481078 0.483612 -0.906684 0.466443 -0.923204 0.456955 -0.864097 0.474073 -0.914080 0.466773 0.462537 -0.917030 0.459865 0.462341 -0.895952 0.481130 0.472097 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 4.3054 9.3944 9.4033 9.3955 8.8187 0.4669 0.4755 0.5450 0.5402 0.5249 8.8938 0.5225 8.9439 0.5157 0.5189 0.5164 8.9067 0.5336 8.9232 0.5430 8.8641 0.5259 8.9141 0.5332 0.5375 8.9170 0.5401 0.5377 8.8960 0.5189 0.5279 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 0.6946 -0.3944 -0.4033 -0.3955 -0.8187 0.5331 0.5245 0.4550 0.4598 0.4751 -0.8938 0.4775 -0.9439 0.4843 0.4811 0.4836 -0.9067 0.4664 -0.9232 0.4570 -0.8641 0.4741 -0.9141 0.4668 0.4625 -0.9170 0.4599 0.4623 -0.8960 0.4811 0.4721 3.6822 1.0043 0.9978 1.0024 1.8193 0.7328 0.7465 0.8030 0.7816 0.7596 1.7073 0.7966 1.6649 0.7933 0.7551 0.7908 1.6461 0.8047 1.6231 0.8129 1.6984 0.7635 1.6381 0.8084 0.7703 1.6260 0.7725 0.8134 1.6962 0.7867 0.7632 3.6822 1.0043 0.9978 1.0024 1.8193 0.7328 0.7465 0.8030 0.7816 0.7596 1.7073 0.7966 1.6649 0.7933 0.7551 0.7908 1.6461 0.8047 1.6231 0.8129 1.6984 0.7635 1.6381 0.8084 0.7703 1.6260 0.7725 0.8134 1.6962 0.7867 0.7632 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9626 0.9392 0.9679 0.7495 0.4874 0.5265 0.2395 0.2132 0.7284 0.7614 0.7580 0.6144 0.7508 0.1786 0.5921 0.6259 0.1370 0.1967 0.1611 0.6699 0.1351 0.6929 0.1611 0.1208 0.7548 0.6396 0.7710 0.1688 0.7738 0.6526 0.6437 0.7604 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 27 19 28 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.012991584 -1010.511509927563 -11.69004 11.22691 -0.46313 23.17258 -21.47869 1.69389 8.74952 -6.79893 1.95059 2.62461 6.67122 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:.9455,-2.0641,-.7676;.4784,-3.1308,-.0147;2.1172,-1.5623,-.2008;1.165,-2.4358,-2.0859;-.1232,-.9999,-.7785;-.3274,-.5689,.1552;.0852,-.234,-1.4264;-.8301,2.4189,-1.6962;2.7814,.9098,-.395;1.6161,-1.5175,2.8579;.4815,.9491,-2.2965;1.2818,1.2829,-1.8111;-.5457,.0662,1.4332;-1.524,.1423,1.6268;.7927,.6507,-3.1585;-.1393,-.5251,2.1133;2.4745,1.7622,-.7212;1.8808,2.0937,-.0148;-1.2804,3.0086,-1.0754;-.721,2.9643,-.2778;.6928,-1.6437,3.103;.4609,-2.4877,2.6998;-3.1215,.3798,1.7985;-3.3383,.8694,.9664;-3.535,-.4826,1.6905;-3.5916,1.7107,-.48;-4.2245,2.4107,-.294;-2.7523,2.182,-.6912;.5102,2.5246,1.035;.1461,1.6469,1.288;.6278,3.0134,1.8556; 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 1063.9950737193 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 1.998e-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:.9455,-2.0641,-.7676;.4784,-3.1308,-.0147;2.1172,-1.5623,-.2008;1.165,-2.4358,-2.0859;-.1232,-.9999,-.7785;-.3274,-.5689,.1552;.0852,-.234,-1.4264;-.8301,2.4189,-1.6962;2.7814,.9098,-.395;1.6161,-1.5175,2.8579;.4815,.9491,-2.2965;1.2818,1.2829,-1.8111;-.5457,.0662,1.4332;-1.524,.1423,1.6268;.7927,.6507,-3.1585;-.1393,-.5251,2.1133;2.4745,1.7622,-.7212;1.8808,2.0937,-.0148;-1.2804,3.0086,-1.0754;-.721,2.9643,-.2778;.6928,-1.6437,3.103;.4609,-2.4877,2.6998;-3.1215,.3798,1.7985;-3.3383,.8694,.9664;-3.535,-.4826,1.6905;-3.5916,1.7107,-.48;-4.2245,2.4107,-.294;-2.7523,2.182,-.6912;.5102,2.5246,1.035;.1461,1.6469,1.288;.6278,3.0134,1.8556; 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 1389.0837 GEPOL Surface-area 1042.7590 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60246644 1063.99507372 -2074.59754016 -3520.27192004 1445.67437988 -0.08283213 -2014.93949507 1004.33702862 2.00623838 61.000118411865 61.000118411865 122.000236823729 -64.265734132435 -5.531588008834 -69.797322141269 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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0.466840 0.462560 -0.917019 0.459834 0.462281 -0.895879 0.481157 0.472195 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 4.3054 9.3940 9.4032 9.3954 8.8192 0.4672 0.4756 0.5451 0.5402 0.5250 8.8938 0.5225 8.9440 0.5156 0.5190 0.5164 8.9067 0.5335 8.9231 0.5429 8.8641 0.5258 8.9140 0.5332 0.5374 8.9170 0.5402 0.5377 8.8959 0.5188 0.5278 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 0.6946 -0.3940 -0.4032 -0.3954 -0.8192 0.5328 0.5244 0.4549 0.4598 0.4750 -0.8938 0.4775 -0.9440 0.4844 0.4810 0.4836 -0.9067 0.4665 -0.9231 0.4571 -0.8641 0.4742 -0.9140 0.4668 0.4626 -0.9170 0.4598 0.4623 -0.8959 0.4812 0.4722 3.6823 1.0049 0.9979 1.0026 1.8186 0.7331 0.7466 0.8031 0.7814 0.7598 1.7072 0.7965 1.6649 0.7932 0.7551 0.7907 1.6458 0.8047 1.6231 0.8129 1.6986 0.7636 1.6382 0.8083 0.7702 1.6258 0.7725 0.8135 1.6965 0.7866 0.7631 3.6823 1.0049 0.9979 1.0026 1.8186 0.7331 0.7466 0.8031 0.7814 0.7598 1.7072 0.7965 1.6649 0.7932 0.7551 0.7907 1.6458 0.8047 1.6231 0.8129 1.6986 0.7636 1.6382 0.8083 0.7702 1.6258 0.7725 0.8135 1.6965 0.7866 0.7631 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9628 0.9394 0.9681 0.7487 0.4874 0.5265 0.2398 0.2133 0.7290 0.7618 0.7580 0.6146 0.7509 0.1783 0.5920 0.6256 0.1370 0.1967 0.1613 0.6698 0.1352 0.6925 0.1611 0.1212 0.7544 0.6398 0.7709 0.1686 0.7738 0.6527 0.6436 0.7603 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 27 19 28 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.012996112 -1010.511530756393 -11.61506 11.17297 -0.44209 23.23581 -21.53019 1.70562 8.72433 -6.77362 1.95071 2.62866 6.68153 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:.9422,-2.0677,-.7686;.4727,-3.134,-.017;2.1139,-1.5677,-.2005;1.1623,-2.4393,-2.0866;-.125,-1.0016,-.7802;-.3281,-.5703,.1535;.0853,-.2353,-1.4274;-.8301,2.419,-1.6962;2.7801,.9062,-.3878;1.6216,-1.5082,2.8547;.4836,.9476,-2.2957;1.2818,1.2839,-1.8084;-.5455,.0663,1.4312;-1.5234,.1418,1.6265;.7974,.6502,-3.1571;-.1369,-.5232,2.1119;2.4745,1.7584,-.7157;1.8801,2.0912,-.0106;-1.281,3.009,-1.0761;-.7219,2.9657,-.2782;.699,-1.6374,3.1005;.4692,-2.4818,2.6967;-3.1215,.3754,1.7973;-3.3373,.8718,.969;-3.5345,-.4861,1.6819;-3.5926,1.713,-.478;-4.2242,2.4136,-.2907;-2.7537,2.1836,-.6921;.5077,2.5266,1.0359;.144,1.6484,1.2879;.6241,3.0148,1.8569; 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 1063.9949636864 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 1.998e-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 0.013 sec Total time needed 0.029 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:.9422,-2.0677,-.7686;.4727,-3.134,-.017;2.1139,-1.5677,-.2005;1.1623,-2.4393,-2.0866;-.125,-1.0016,-.7802;-.3281,-.5703,.1535;.0853,-.2353,-1.4274;-.8301,2.419,-1.6962;2.7801,.9062,-.3878;1.6216,-1.5082,2.8547;.4836,.9476,-2.2957;1.2818,1.2839,-1.8084;-.5455,.0663,1.4312;-1.5234,.1418,1.6265;.7974,.6502,-3.1571;-.1369,-.5232,2.1119;2.4745,1.7584,-.7157;1.8801,2.0912,-.0106;-1.281,3.009,-1.0761;-.7219,2.9657,-.2782;.699,-1.6374,3.1005;.4692,-2.4818,2.6967;-3.1215,.3754,1.7973;-3.3373,.8718,.969;-3.5345,-.4861,1.6819;-3.5926,1.713,-.478;-4.2242,2.4136,-.2907;-2.7537,2.1836,-.6921;.5077,2.5266,1.0359;.144,1.6484,1.2879;.6241,3.0148,1.8569; 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 1389.1566 GEPOL Surface-area 1042.7916 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60244977 1063.99496369 -2074.59741345 -3520.26850481 1445.67109136 -0.08284717 -2014.94047356 1004.33802379 2.00623737 61.000123339006 61.000123339006 122.000246678011 -64.265795515697 -5.531590762583 -69.797386278280 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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0.466738 0.462620 -0.917012 0.459803 0.462242 -0.895890 0.481121 0.472207 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 4.3056 9.3939 9.4032 9.3953 8.8193 0.4672 0.4756 0.5452 0.5402 0.5250 8.8937 0.5225 8.9441 0.5156 0.5190 0.5164 8.9066 0.5336 8.9231 0.5429 8.8640 0.5257 8.9139 0.5333 0.5374 8.9170 0.5402 0.5378 8.8959 0.5189 0.5278 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 0.6944 -0.3939 -0.4032 -0.3953 -0.8193 0.5328 0.5244 0.4548 0.4598 0.4750 -0.8937 0.4775 -0.9441 0.4844 0.4810 0.4836 -0.9066 0.4664 -0.9231 0.4571 -0.8640 0.4743 -0.9139 0.4667 0.4626 -0.9170 0.4598 0.4622 -0.8959 0.4811 0.4722 3.6825 1.0051 0.9979 1.0027 1.8184 0.7332 0.7466 0.8030 0.7813 0.7599 1.7072 0.7966 1.6647 0.7932 0.7551 0.7907 1.6459 0.8047 1.6231 0.8129 1.6988 0.7635 1.6383 0.8084 0.7702 1.6258 0.7725 0.8136 1.6964 0.7867 0.7631 3.6825 1.0051 0.9979 1.0027 1.8184 0.7332 0.7466 0.8030 0.7813 0.7599 1.7072 0.7966 1.6647 0.7932 0.7551 0.7907 1.6459 0.8047 1.6231 0.8129 1.6988 0.7635 1.6383 0.8084 0.7702 1.6258 0.7725 0.8136 1.6964 0.7867 0.7631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9630 0.9395 0.9682 0.7485 0.4875 0.5264 0.2398 0.2134 0.7291 0.7618 0.7580 0.6147 0.7509 0.1782 0.5920 0.6254 0.1370 0.1967 0.1615 0.6699 0.1351 0.6924 0.1610 0.1212 0.7543 0.6400 0.7709 0.1685 0.7738 0.6527 0.6436 0.7603 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 29 13 22 15 20 16 17 17 28 18 19 18 27 19 28 20 21 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.012996273 -1010.511533356375 -11.57792 11.14765 -0.43027 23.28017 -21.55600 1.72418 8.73218 -6.78157 1.95061 2.63871 6.70708 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:.9422,-2.0677,-.7686;.4727,-3.134,-.017;2.1139,-1.5677,-.2005;1.1623,-2.4393,-2.0866;-.125,-1.0016,-.7802;-.3281,-.5703,.1535;.0853,-.2353,-1.4274;-.8301,2.419,-1.6962;2.7801,.9062,-.3878;1.6216,-1.5082,2.8547;.4836,.9476,-2.2957;1.2818,1.2839,-1.8084;-.5455,.0663,1.4312;-1.5234,.1418,1.6265;.7974,.6502,-3.1571;-.1369,-.5232,2.1119;2.4745,1.7584,-.7157;1.8801,2.0912,-.0106;-1.281,3.009,-1.0761;-.7219,2.9657,-.2782;.699,-1.6374,3.1005;.4692,-2.4818,2.6967;-3.1215,.3754,1.7973;-3.3373,.8718,.969;-3.5345,-.4861,1.6819;-3.5926,1.713,-.478;-4.2242,2.4136,-.2907;-2.7537,2.1836,-.6921;.5077,2.5266,1.0359;.144,1.6484,1.2879;.6241,3.0148,1.8569; 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 1063.9949636864 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 1.998e-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 0.041 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:.9422,-2.0677,-.7686;.4727,-3.134,-.017;2.1139,-1.5677,-.2005;1.1623,-2.4393,-2.0866;-.125,-1.0016,-.7802;-.3281,-.5703,.1535;.0853,-.2353,-1.4274;-.8301,2.419,-1.6962;2.7801,.9062,-.3878;1.6216,-1.5082,2.8547;.4836,.9476,-2.2957;1.2818,1.2839,-1.8084;-.5455,.0663,1.4312;-1.5234,.1418,1.6265;.7974,.6502,-3.1571;-.1369,-.5232,2.1119;2.4745,1.7584,-.7157;1.8801,2.0912,-.0106;-1.281,3.009,-1.0761;-.7219,2.9657,-.2782;.699,-1.6374,3.1005;.4692,-2.4818,2.6967;-3.1215,.3754,1.7973;-3.3373,.8718,.969;-3.5345,-.4861,1.6819;-3.5926,1.713,-.478;-4.2242,2.4136,-.2907;-2.7537,2.1836,-.6921;.5077,2.5266,1.0359;.144,1.6484,1.2879;.6241,3.0148,1.8569; 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 1389.1566 GEPOL Surface-area 1042.7916 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60244135 1063.99496369 -2074.59740503 -3520.26875212 1445.67134708 -0.08284633 -2014.93996955 1004.33752820 2.00623786 61.000123350088 61.000123350088 122.000246700176 -64.265850408767 -5.531594379905 -69.797444788671 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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