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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5313,-1.7551,.5286;-.1541,-1.4498,-.6526;-.1005,-2.8246,1.1739;1.8665,-2.0675,.2493;.5233,-.5822,1.4497;1.1986,.1751,1.1793;-.4293,-.1591,1.5315;.3177,3.4144,1.9492;-1.0588,1.8535,-1.242;-1.766,.4164,1.5522;-1.7318,1.0783,.8259;2.1406,1.2209,.7992;1.637,2.0659,.8968;-2.3512,-.3021,1.2157;2.271,1.1118,-.1653;.615,3.437,1.0326;-.1445,3.1015,.5119;-1.415,2.263,-.4113;-2.1734,2.7918,-.68;-.4292,1.1173,-2.6107;.5275,1.0326,-2.4253;-.7568,.215,-2.5505;2.2523,.8088,-1.951;2.9136,1.279,-2.4784;2.4668,-.1275,-2.0763;-3.2787,-1.6773,.5372;-2.8586,-2.4312,.9659;-2.9797,-1.7325,-.3805; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.7059505056 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 0.010 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 0.020 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5313,-1.7551,.5286;-.1541,-1.4498,-.6526;-.1005,-2.8246,1.1739;1.8665,-2.0675,.2493;.5233,-.5822,1.4497;1.1986,.1751,1.1793;-.4293,-.1591,1.5315;.3177,3.4144,1.9492;-1.0588,1.8535,-1.242;-1.766,.4164,1.5522;-1.7318,1.0783,.8259;2.1406,1.2209,.7992;1.637,2.0659,.8968;-2.3512,-.3021,1.2157;2.271,1.1118,-.1653;.615,3.437,1.0326;-.1445,3.1015,.5119;-1.415,2.263,-.4113;-2.1734,2.7918,-.68;-.4292,1.1173,-2.6107;.5275,1.0326,-2.4253;-.7568,.215,-2.5505;2.2523,.8088,-1.951;2.9136,1.279,-2.4784;2.4668,-.1275,-2.0763;-3.2787,-1.6773,.5372;-2.8586,-2.4312,.9659;-2.9797,-1.7325,-.3805; 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 2013 GEPOL Volume 1281.9456 GEPOL Surface-area 963.1391 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31184032 939.70595051 -1874.01779083 -3167.95847752 1293.94068669 -0.08475327 -1862.77289670 928.46105637 2.00630159 56.000068173016 56.000068173016 112.000136346031 -59.245414684365 -5.081295539159 -64.326710223524 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5438 -681.4954 -681.4816 -531.0062 -530.9774 -530.5675 -530.4175 -530.2856 -530.2830 -530.2627 -530.1789 -192.1433 -35.4928 -34.2094 -34.1762 -31.3277 -30.8758 -30.5901 -30.4920 -30.3208 -30.1127 -29.8191 -29.8032 -17.4735 -17.1851 -16.4405 -16.2419 -16.1690 -16.0980 -16.0907 -16.0393 -15.9489 -15.7944 -15.1401 -14.8377 -13.5155 -13.3381 -13.2309 -12.9090 -12.7665 -12.5469 -12.3909 -12.3184 -12.1902 -12.0186 -11.8018 -11.5896 -11.4103 -11.2761 -10.6489 -10.3625 -10.3138 -10.2077 -10.1492 -10.1229 -10.0351 2.7103 3.4846 3.9365 4.5726 5.2214 5.7364 5.9035 6.1444 6.6573 6.9489 7.6642 7.8302 8.0962 8.3503 8.5710 9.1533 9.4849 9.8562 10.2297 10.5072 11.6456 12.9108 13.6462 14.8216 21.8914 22.1746 22.5012 23.0251 23.3903 23.6558 24.1184 24.3139 24.7983 25.0733 25.1834 25.4085 25.8982 26.4003 26.5300 26.7665 27.2950 27.5294 27.7220 27.9028 28.1429 28.8751 29.2365 30.0525 30.2174 30.3383 30.6074 30.8647 31.0301 31.3144 31.5200 31.7243 32.1998 32.3431 32.7175 32.8055 33.0221 33.3860 33.4496 33.6635 33.9688 34.6354 35.0256 35.2365 35.4667 35.8837 36.2919 36.3945 36.6748 36.9785 37.2040 37.7849 38.2198 38.3737 39.2228 41.0018 41.7600 45.2519 45.7865 45.9685 46.9576 47.3490 47.6692 47.7172 47.8764 47.9705 48.0423 48.1065 48.1424 48.2823 48.3404 48.3896 48.4597 48.5696 48.6359 48.6504 48.7280 48.7900 48.8529 48.9452 49.1889 49.3194 49.7319 50.4528 51.6577 52.1049 52.2574 52.8204 53.3223 53.9037 54.0659 54.4894 55.0865 56.5251 57.5937 60.7515 64.6822 65.0250 67.0999 67.1811 67.9982 68.3750 69.4137 69.4909 69.9207 71.0013 71.2968 72.4304 72.5265 73.8089 74.3582 74.8689 75.6329 76.0495 76.7966 80.2238 83.0352 87.8530 88.6894 88.8512 270.1779 686.9162 688.4257 689.3713 693.1561 694.0366 695.8328 697.0147 699.1669 890.5489 891.3442 899.2843 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.695582 -0.407223 -0.404368 -0.408083 -0.817215 0.522952 0.522452 0.462269 0.476987 -0.938902 0.471940 -0.940424 0.466687 0.467467 0.471461 -0.908167 0.466741 -0.897625 0.472364 -0.904842 0.468787 0.461461 -0.846812 0.486526 0.485525 -0.867761 0.471674 0.470549 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3044 9.4072 9.4044 9.4081 8.8172 0.4770 0.4775 0.5377 0.5230 8.9389 0.5281 8.9404 0.5333 0.5325 0.5285 8.9082 0.5333 8.8976 0.5276 8.9048 0.5312 0.5385 8.8468 0.5135 0.5145 8.8678 0.5283 0.5295 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6956 -0.4072 -0.4044 -0.4081 -0.8172 0.5230 0.5225 0.4623 0.4770 -0.9389 0.4719 -0.9404 0.4667 0.4675 0.4715 -0.9082 0.4667 -0.8976 0.4724 -0.9048 0.4688 0.4615 -0.8468 0.4865 0.4855 -0.8678 0.4717 0.4705 3.6831 0.9949 0.9927 0.9862 1.8150 0.7465 0.7468 0.7706 0.7977 1.6319 0.8013 1.6282 0.8113 0.8065 0.7977 1.6414 0.8044 1.6966 0.7615 1.6494 0.8002 0.7772 1.7599 0.7480 0.7492 1.6873 0.7655 0.7661 3.6831 0.9949 0.9927 0.9862 1.8150 0.7465 0.7468 0.7706 0.7977 1.6319 0.8013 1.6282 0.8113 0.8065 0.7977 1.6414 0.8044 1.6966 0.7615 1.6494 0.8002 0.7772 1.7599 0.7480 0.7492 1.6873 0.7655 0.7661 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9338 0.9512 0.9470 0.7803 0.4850 0.4906 0.2563 0.2534 0.7717 0.6207 0.1748 0.6533 0.6620 0.1435 0.6396 0.6743 0.1706 0.1425 0.1213 0.6699 0.1319 0.7599 0.6775 0.7645 0.1222 0.7469 0.7439 0.7573 0.7602 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011515680 -934.230566108004 -5.49946 4.82194 -0.67751 20.60843 -18.50861 2.09982 -5.14992 2.38264 -2.76727 3.53922 8.99598 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5349,-1.7647,.5228;-.1371,-1.4695,-.6666;-.1033,-2.8228,1.1709;1.8652,-2.0813,.254;.5224,-.5844,1.44;1.2013,.1708,1.1773;-.4284,-.1556,1.5261;.3108,3.4154,1.9401;-1.0692,1.8509,-1.2387;-1.7671,.4137,1.5486;-1.7307,1.089,.8331;2.1339,1.2189,.8015;1.6287,2.0633,.8991;-2.3514,-.297,1.2023;2.2654,1.1114,-.1622;.6144,3.4382,1.0269;-.1434,3.1035,.504;-1.4171,2.2661,-.408;-2.1764,2.7948,-.6735;-.4258,1.1224,-2.6073;.5314,1.0387,-2.4269;-.7541,.2195,-2.5474;2.2569,.8054,-1.9464;2.9101,1.2813,-2.4728;2.4718,-.1263,-2.0747;-3.2785,-1.6757,.5485;-2.8521,-2.4293,.9701;-2.9789,-1.7233,-.366; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.8207678875 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 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.037 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5349,-1.7647,.5228;-.1371,-1.4695,-.6666;-.1033,-2.8228,1.1709;1.8652,-2.0813,.254;.5224,-.5844,1.44;1.2013,.1708,1.1773;-.4284,-.1556,1.5261;.3108,3.4154,1.9401;-1.0692,1.8509,-1.2387;-1.7671,.4137,1.5486;-1.7307,1.089,.8331;2.1339,1.2189,.8015;1.6287,2.0633,.8991;-2.3514,-.297,1.2023;2.2654,1.1114,-.1622;.6144,3.4382,1.0269;-.1434,3.1035,.504;-1.4171,2.2661,-.408;-2.1764,2.7948,-.6735;-.4258,1.1224,-2.6073;.5314,1.0387,-2.4269;-.7541,.2195,-2.5474;2.2569,.8054,-1.9464;2.9101,1.2813,-2.4728;2.4718,-.1263,-2.0747;-3.2785,-1.6757,.5485;-2.8521,-2.4293,.9701;-2.9789,-1.7233,-.366; 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 2015 GEPOL Volume 1280.6729 GEPOL Surface-area 962.5015 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31203939 939.82076789 -1874.13280727 -3168.15208062 1294.01927334 -0.08493987 -1862.81582185 928.50378247 2.00625550 56.000076293028 56.000076293028 112.000152586056 -59.251708217659 -5.082043504472 -64.333751722130 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5257 -681.4909 -681.4739 -530.9762 -530.9385 -530.5567 -530.4222 -530.2865 -530.2619 -530.2551 -530.1736 -192.1072 -35.5249 -34.2236 -34.1930 -31.3008 -30.8983 -30.6062 -30.5126 -30.3281 -30.1140 -29.8194 -29.8055 -17.4716 -17.1650 -16.4848 -16.2493 -16.1770 -16.1116 -16.1066 -16.0445 -15.9530 -15.8064 -15.1523 -14.8649 -13.5180 -13.3460 -13.2225 -12.9054 -12.7770 -12.5550 -12.3997 -12.3219 -12.1845 -12.0174 -11.8051 -11.5866 -11.4033 -11.2585 -10.6477 -10.3654 -10.3119 -10.1948 -10.1534 -10.1151 -10.0366 2.7230 3.5048 3.9481 4.5783 5.2292 5.7685 5.9367 6.1579 6.6877 6.9775 7.6907 7.8336 8.1288 8.3668 8.6018 9.1748 9.5049 9.8645 10.2482 10.5533 11.6282 12.9739 13.7469 14.9304 21.8856 22.1809 22.5033 23.0273 23.4010 23.6414 24.1298 24.3326 24.8030 25.0650 25.1963 25.4105 25.9062 26.4233 26.5322 26.7931 27.3075 27.5363 27.7370 27.9173 28.1739 28.8902 29.2237 30.0528 30.2161 30.3780 30.6220 30.8643 31.0266 31.3348 31.5316 31.7483 32.2086 32.3429 32.7243 32.8122 33.0131 33.3781 33.4124 33.6597 33.9646 34.6397 35.0523 35.2053 35.4729 35.9023 36.2574 36.4046 36.6930 37.0452 37.2451 37.7775 38.2779 38.4303 39.2612 41.0351 41.7968 45.2526 45.9900 46.0914 46.9708 47.3564 47.6677 47.7094 47.8746 47.9694 48.0348 48.1020 48.1555 48.2752 48.3413 48.3842 48.4521 48.5699 48.6357 48.6598 48.7533 48.7939 48.9094 49.0519 49.1909 49.3719 49.7578 50.4477 51.6739 52.1029 52.2751 52.8241 53.3164 53.9026 54.0671 54.4936 55.1107 56.5946 57.6247 60.7211 64.8012 65.0935 67.2039 67.2487 67.9865 68.3902 69.4438 69.5255 69.9402 71.0557 71.4207 72.5245 72.6501 73.7897 74.3975 75.0017 75.6790 76.1136 76.9319 80.3881 83.0553 87.9370 88.8733 88.9574 270.2985 686.9478 688.4632 689.3972 693.2009 694.0599 695.8492 697.0595 699.1735 890.6548 891.4484 899.3723 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.690930 -0.406250 -0.401308 -0.403617 -0.820610 0.522988 0.521738 0.462137 0.477095 -0.939739 0.472147 -0.940834 0.466715 0.467509 0.471563 -0.908054 0.466964 -0.897260 0.472602 -0.904763 0.468614 0.461579 -0.846500 0.486202 0.485340 -0.867315 0.471593 0.470532 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3091 9.4063 9.4013 9.4036 8.8206 0.4770 0.4783 0.5379 0.5229 8.9397 0.5279 8.9408 0.5333 0.5325 0.5284 8.9081 0.5330 8.8973 0.5274 8.9048 0.5314 0.5384 8.8465 0.5138 0.5147 8.8673 0.5284 0.5295 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6909 -0.4063 -0.4013 -0.4036 -0.8206 0.5230 0.5217 0.4621 0.4771 -0.9397 0.4721 -0.9408 0.4667 0.4675 0.4716 -0.9081 0.4670 -0.8973 0.4726 -0.9048 0.4686 0.4616 -0.8465 0.4862 0.4853 -0.8673 0.4716 0.4705 3.6889 0.9957 0.9961 0.9917 1.8100 0.7464 0.7475 0.7706 0.7976 1.6305 0.8012 1.6274 0.8114 0.8067 0.7976 1.6420 0.8042 1.6975 0.7612 1.6493 0.8004 0.7770 1.7599 0.7483 0.7493 1.6881 0.7657 0.7659 3.6889 0.9957 0.9961 0.9917 1.8100 0.7464 0.7475 0.7706 0.7976 1.6305 0.8012 1.6274 0.8114 0.8067 0.7976 1.6420 0.8042 1.6975 0.7612 1.6493 0.8004 0.7770 1.7599 0.7483 0.7493 1.6881 0.7657 0.7659 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9356 0.9548 0.9531 0.7751 0.4848 0.4909 0.2564 0.2533 0.7719 0.6210 0.1743 0.6528 0.6611 0.1438 0.6390 0.6742 0.1713 0.1435 0.1214 0.6695 0.1323 0.7596 0.6782 0.7643 0.1217 0.7472 0.7441 0.7574 0.7603 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011514823 -934.230860550612 -5.53900 4.85146 -0.68754 20.71887 -18.58093 2.13794 -5.11243 2.33750 -2.77493 3.56984 9.07381 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5416,-1.7829,.5159;-.116,-1.4964,-.682;-.1033,-2.8295,1.1667;1.8691,-2.0977,.2623;.5188,-.5909,1.4253;1.1948,.1672,1.1652;-.4332,-.1644,1.5179;.3023,3.4191,1.9286;-1.0681,1.8653,-1.2341;-1.7639,.4194,1.5437;-1.7291,1.0898,.823;2.1244,1.2164,.8058;1.6182,2.0612,.8996;-2.3512,-.2929,1.2098;2.2627,1.1097,-.1565;.6121,3.4395,1.018;-.1464,3.1076,.4942;-1.4239,2.2727,-.4035;-2.1839,2.8001,-.6691;-.4244,1.1273,-2.6018;.5329,1.0451,-2.424;-.7534,.2246,-2.5399;2.2622,.8022,-1.9399;2.9078,1.2866,-2.4644;2.4778,-.1263,-2.0732;-3.2753,-1.6676,.5609;-2.8437,-2.4203,.9784;-2.9754,-1.7114,-.352; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.6717967023 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 1.990e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.037 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5416,-1.7829,.5159;-.116,-1.4964,-.682;-.1033,-2.8295,1.1667;1.8691,-2.0977,.2623;.5188,-.5909,1.4253;1.1948,.1672,1.1652;-.4332,-.1644,1.5179;.3023,3.4191,1.9286;-1.0681,1.8653,-1.2341;-1.7639,.4194,1.5437;-1.7291,1.0898,.823;2.1244,1.2164,.8058;1.6182,2.0612,.8996;-2.3512,-.2929,1.2098;2.2627,1.1097,-.1565;.6121,3.4395,1.018;-.1464,3.1076,.4942;-1.4239,2.2727,-.4035;-2.1839,2.8001,-.6691;-.4244,1.1273,-2.6018;.5329,1.0451,-2.424;-.7534,.2246,-2.5399;2.2622,.8022,-1.9399;2.9078,1.2866,-2.4644;2.4778,-.1263,-2.0732;-3.2753,-1.6676,.5609;-2.8437,-2.4203,.9784;-2.9754,-1.7114,-.352; 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 2020 GEPOL Volume 1279.7283 GEPOL Surface-area 962.1449 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31214154 939.67179670 -1873.98393824 -3167.83697969 1293.85304145 -0.08499225 -1862.85470379 928.54256225 2.00621359 56.000090900949 56.000090900949 112.000181801898 -59.256640733598 -5.082663855563 -64.339304589162 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5077 -681.5004 -681.4826 -530.9312 -530.9248 -530.5606 -530.4360 -530.2863 -530.2526 -530.2420 -530.1731 -192.0772 -35.5591 -34.2588 -34.2035 -31.2627 -30.9069 -30.6205 -30.5298 -30.3310 -30.1148 -29.8233 -29.7964 -17.4648 -17.1348 -16.5208 -16.2717 -16.1903 -16.1169 -16.1129 -16.0469 -15.9456 -15.8161 -15.1692 -14.8978 -13.5177 -13.3533 -13.2122 -12.9059 -12.7892 -12.5684 -12.4064 -12.3235 -12.1810 -12.0209 -11.8187 -11.5834 -11.4052 -11.2257 -10.6480 -10.3662 -10.3204 -10.1868 -10.1521 -10.1017 -10.0367 2.7282 3.5120 3.9564 4.5818 5.2319 5.7900 5.9552 6.1637 6.7221 6.9830 7.7057 7.8305 8.1618 8.3837 8.6207 9.1902 9.5303 9.8815 10.2801 10.6159 11.5909 13.0262 13.8546 15.0308 21.8651 22.1964 22.4858 23.0285 23.3919 23.6237 24.1407 24.3429 24.8096 25.0629 25.1935 25.4082 25.9297 26.4256 26.5447 26.8013 27.3092 27.5462 27.7476 27.9303 28.2026 28.9072 29.2203 30.0482 30.2487 30.3923 30.6257 30.8633 31.0203 31.3380 31.5353 31.7484 32.2138 32.3596 32.7382 32.8244 33.0168 33.3637 33.3780 33.6327 33.9572 34.6466 35.0687 35.1594 35.4737 35.9324 36.2334 36.4058 36.7068 37.0792 37.2670 37.7724 38.3050 38.4606 39.2744 41.0831 41.8962 45.2948 46.1250 46.1697 46.9912 47.3746 47.6713 47.7187 47.8831 47.9718 48.0318 48.0975 48.1804 48.2697 48.3347 48.3787 48.4455 48.5723 48.6313 48.6665 48.7666 48.7973 48.9254 49.1591 49.2031 49.4004 49.8001 50.4568 51.7070 52.1117 52.3021 52.8121 53.2837 53.9091 54.0036 54.4677 55.1158 56.6336 57.6465 60.6256 64.8673 65.1252 67.3086 67.3573 67.9409 68.4058 69.4536 69.5797 69.9581 71.0864 71.5556 72.5782 72.7524 73.8139 74.4104 75.1255 75.7050 76.0394 77.0765 80.5614 83.0293 88.0438 89.0264 89.0374 270.3941 686.9655 688.4956 689.4076 693.2221 694.0559 695.8578 697.1327 699.2165 890.7401 891.5469 899.4781 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.687466 -0.405649 -0.398246 -0.398921 -0.824779 0.522528 0.520847 0.461983 0.477461 -0.940897 0.472289 -0.941132 0.466808 0.467675 0.471608 -0.908161 0.467253 -0.896677 0.473204 -0.904527 0.468390 0.461593 -0.846814 0.486107 0.485407 -0.867161 0.471685 0.470659 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3125 9.4056 9.3982 9.3989 8.8248 0.4775 0.4792 0.5380 0.5225 8.9409 0.5277 8.9411 0.5332 0.5323 0.5284 8.9082 0.5327 8.8967 0.5268 8.9045 0.5316 0.5384 8.8468 0.5139 0.5146 8.8672 0.5283 0.5293 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6875 -0.4056 -0.3982 -0.3989 -0.8248 0.5225 0.5208 0.4620 0.4775 -0.9409 0.4723 -0.9411 0.4668 0.4677 0.4716 -0.9082 0.4673 -0.8967 0.4732 -0.9045 0.4684 0.4616 -0.8468 0.4861 0.4854 -0.8672 0.4717 0.4707 3.6932 0.9957 0.9999 0.9976 1.8037 0.7466 0.7486 0.7707 0.7972 1.6289 0.8011 1.6267 0.8114 0.8067 0.7975 1.6422 0.8039 1.6990 0.7608 1.6492 0.8006 0.7770 1.7592 0.7484 0.7493 1.6888 0.7657 0.7656 3.6932 0.9957 0.9999 0.9976 1.8037 0.7466 0.7486 0.7707 0.7972 1.6289 0.8011 1.6267 0.8114 0.8067 0.7975 1.6422 0.8039 1.6990 0.7608 1.6492 0.8006 0.7770 1.7592 0.7484 0.7493 1.6888 0.7657 0.7656 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9368 0.9584 0.9596 0.7690 0.4844 0.4910 0.2570 0.2540 0.7721 0.6212 0.1737 0.6516 0.6603 0.1449 0.6382 0.6741 0.1721 0.1444 0.1214 0.6686 0.1331 0.7591 0.6791 0.7644 0.1210 0.7472 0.7441 0.7572 0.7602 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011512508 -934.231054219241 -5.60925 4.90440 -0.70486 20.87701 -18.71275 2.16426 -5.07310 2.28661 -2.78649 3.59797 9.14532 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5478,-1.7973,.5111;-.097,-1.5144,-.6947;-.1053,-2.8382,1.1604;1.8769,-2.1121,.274;.5162,-.5986,1.4154;1.194,.1609,1.1619;-.4348,-.1698,1.507;.2976,3.4238,1.9206;-1.0772,1.8677,-1.2315;-1.7614,.4215,1.5412;-1.7286,1.0998,.8271;2.1174,1.2151,.8068;1.6098,2.0598,.8979;-2.3546,-.2859,1.2058;2.261,1.109,-.155;.6103,3.4408,1.0107;-.1499,3.1114,.4868;-1.4291,2.2786,-.4013;-2.1899,2.806,-.6651;-.4231,1.1314,-2.5969;.5335,1.0486,-2.4171;-.7532,.2293,-2.5334;2.266,.8007,-1.9361;2.9091,1.291,-2.4588;2.483,-.1274,-2.0732;-3.2751,-1.6629,.5691;-2.8368,-2.4123,.9861;-2.9731,-1.7029,-.3439; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.1111616184 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 1.994e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5478,-1.7973,.5111;-.097,-1.5144,-.6947;-.1053,-2.8382,1.1604;1.8769,-2.1121,.274;.5162,-.5986,1.4154;1.194,.1609,1.1619;-.4348,-.1698,1.507;.2976,3.4238,1.9206;-1.0772,1.8677,-1.2315;-1.7614,.4215,1.5412;-1.7286,1.0998,.8271;2.1174,1.2151,.8068;1.6098,2.0598,.8979;-2.3546,-.2859,1.2058;2.261,1.109,-.155;.6103,3.4408,1.0107;-.1499,3.1114,.4868;-1.4291,2.2786,-.4013;-2.1899,2.806,-.6651;-.4231,1.1314,-2.5969;.5335,1.0486,-2.4171;-.7532,.2293,-2.5334;2.266,.8007,-1.9361;2.9091,1.291,-2.4588;2.483,-.1274,-2.0732;-3.2751,-1.6629,.5691;-2.8368,-2.4123,.9861;-2.9731,-1.7029,-.3439; 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 2018 GEPOL Volume 1279.9512 GEPOL Surface-area 962.6554 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31212286 939.11116162 -1873.42328448 -3166.72030060 1293.29701613 -0.08518878 -1862.85683057 928.54470771 2.00621124 56.000096043838 56.000096043838 112.000192087676 -59.256718143448 -5.082708153356 -64.339426296804 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 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-10.0942 -10.0349 2.7248 3.5049 3.9535 4.5827 5.2297 5.7895 5.9521 6.1581 6.7322 6.9744 7.7085 7.8250 8.1627 8.3894 8.6250 9.1962 9.5440 9.8819 10.2915 10.6307 11.5626 13.0347 13.8886 15.0418 21.8671 22.1930 22.4842 23.0286 23.3961 23.6098 24.1425 24.3481 24.8114 25.0509 25.1825 25.4043 25.9314 26.4219 26.5365 26.7923 27.2998 27.5471 27.7517 27.9332 28.2213 28.9037 29.2195 30.0398 30.2411 30.4050 30.6178 30.8565 31.0062 31.3363 31.5459 31.7576 32.2172 32.3702 32.7440 32.8253 33.0116 33.3277 33.3547 33.6270 33.9410 34.6443 35.0708 35.1191 35.4672 35.9316 36.2410 36.3990 36.6981 37.1009 37.2666 37.7567 38.3205 38.4764 39.2828 41.0936 41.9388 45.3169 46.1260 46.1691 46.9984 47.3769 47.6670 47.7343 47.8883 47.9718 48.0313 48.1023 48.1897 48.2661 48.3343 48.3772 48.4405 48.5744 48.6318 48.6697 48.7737 48.7999 48.9235 49.1597 49.2037 49.4054 49.8091 50.4584 51.7231 52.0966 52.3228 52.7955 53.2689 53.8938 53.9751 54.4426 55.1192 56.6135 57.6195 60.5403 64.8535 65.0979 67.3089 67.3679 67.9372 68.4142 69.4522 69.5829 69.9489 71.1126 71.5963 72.5309 72.7328 73.7856 74.4297 75.1491 75.7277 76.0635 77.1504 80.6324 82.9766 88.0666 89.0302 89.0471 270.3884 686.9625 688.4901 689.4074 693.2325 694.0546 695.8634 697.1539 699.2249 890.7417 891.5522 899.4924 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.688332 -0.405739 -0.397391 -0.397818 -0.826761 0.522218 0.520369 0.461903 0.477618 -0.941731 0.472485 -0.941579 0.466785 0.467585 0.471649 -0.908345 0.467555 -0.896499 0.473526 -0.904349 0.468242 0.461617 -0.847226 0.486252 0.485655 -0.867146 0.471828 0.470963 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3117 9.4057 9.3974 9.3978 8.8268 0.4778 0.4796 0.5381 0.5224 8.9417 0.5275 8.9416 0.5332 0.5324 0.5284 8.9083 0.5324 8.8965 0.5265 8.9043 0.5318 0.5384 8.8472 0.5137 0.5143 8.8671 0.5282 0.5290 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6883 -0.4057 -0.3974 -0.3978 -0.8268 0.5222 0.5204 0.4619 0.4776 -0.9417 0.4725 -0.9416 0.4668 0.4676 0.4716 -0.9083 0.4676 -0.8965 0.4735 -0.9043 0.4682 0.4616 -0.8472 0.4863 0.4857 -0.8671 0.4718 0.4710 3.6918 0.9954 1.0010 0.9990 1.8008 0.7468 0.7492 0.7708 0.7970 1.6276 0.8009 1.6260 0.8115 0.8068 0.7975 1.6422 0.8036 1.6996 0.7605 1.6492 0.8007 0.7769 1.7586 0.7483 0.7491 1.6891 0.7657 0.7652 3.6918 0.9954 1.0010 0.9990 1.8008 0.7468 0.7492 0.7708 0.7970 1.6276 0.8009 1.6260 0.8115 0.8068 0.7975 1.6422 0.8036 1.6996 0.7605 1.6492 0.8007 0.7769 1.7586 0.7483 0.7491 1.6891 0.7657 0.7652 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9371 0.9593 0.9612 0.7659 0.4846 0.4909 0.2570 0.2543 0.7722 0.6214 0.1734 0.6512 0.6596 0.1450 0.6377 0.6738 0.1727 0.1453 0.1217 0.6678 0.1336 0.7588 0.6797 0.7644 0.1206 0.7470 0.7439 0.7569 0.7600 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011503570 -934.231136619415 -5.67837 4.95504 -0.72332 21.01324 -18.81633 2.19692 -5.04184 2.25420 -2.78764 3.62224 9.20699 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5606,-1.8189,.5046;-.0633,-1.5465,-.7155;-.103,-2.8545,1.1513;1.8953,-2.1331,.2958;.5121,-.6105,1.3995;1.1893,.1525,1.152;-.4381,-.1805,1.4876;.2925,3.4332,1.9095;-1.086,1.8798,-1.2272;-1.7571,.4261,1.5373;-1.7277,1.1079,.8262;2.1079,1.2127,.8082;1.5971,2.0564,.8953;-2.3603,-.2767,1.2071;2.2593,1.1067,-.1528;.6069,3.4422,.9995;-.1573,3.1172,.4775;-1.4399,2.2901,-.3979;-2.2014,2.8169,-.6613;-.4241,1.1356,-2.5861;.5317,1.0517,-2.4045;-.7553,.2344,-2.5187;2.2705,.799,-1.9302;2.9115,1.2963,-2.4498;2.4902,-.1286,-2.0734;-3.2761,-1.6516,.5789;-2.8291,-2.3955,.997;-2.9726,-1.6886,-.3349; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.9745379826 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 1.992e-02 Time for diagonalization 0.013 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 0.024 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5606,-1.8189,.5046;-.0633,-1.5465,-.7155;-.103,-2.8545,1.1513;1.8953,-2.1331,.2958;.5121,-.6105,1.3995;1.1893,.1525,1.152;-.4381,-.1805,1.4876;.2925,3.4332,1.9095;-1.086,1.8798,-1.2272;-1.7571,.4261,1.5373;-1.7277,1.1079,.8262;2.1079,1.2127,.8082;1.5971,2.0564,.8953;-2.3603,-.2767,1.2071;2.2593,1.1067,-.1528;.6069,3.4422,.9995;-.1573,3.1172,.4775;-1.4399,2.2901,-.3979;-2.2014,2.8169,-.6613;-.4241,1.1356,-2.5861;.5317,1.0517,-2.4045;-.7553,.2344,-2.5187;2.2705,.799,-1.9302;2.9115,1.2963,-2.4498;2.4902,-.1286,-2.0734;-3.2761,-1.6516,.5789;-2.8291,-2.3955,.997;-2.9726,-1.6886,-.3349; 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 2016 GEPOL Volume 1280.6418 GEPOL Surface-area 963.9958 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31199128 937.97453798 -1872.28652926 -3164.43797952 1292.15145026 -0.08566910 -1862.84445113 928.53245985 2.00622437 56.000109225212 56.000109225212 112.000218450424 -59.255264014505 -5.082581523101 -64.337845537606 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5183 -681.5066 -681.5042 -530.9410 -530.8902 -530.5876 -530.4547 -530.2901 -530.2436 -530.2248 -530.1746 -192.0939 -35.5639 -34.2775 -34.2060 -31.2181 -30.8887 -30.6256 -30.5402 -30.3175 -30.1110 -29.8158 -29.7688 -17.4667 -17.0865 -16.5200 -16.2917 -16.1891 -16.1161 -16.1097 -16.0430 -15.9283 -15.8185 -15.1725 -14.9111 -13.5139 -13.3616 -13.1978 -12.8978 -12.7891 -12.5742 -12.4099 -12.3246 -12.1684 -12.0277 -11.8319 -11.5741 -11.4150 -11.1906 -10.6496 -10.3702 -10.3247 -10.1735 -10.1539 -10.0854 -10.0319 2.7169 3.4912 3.9499 4.5840 5.2249 5.7853 5.9436 6.1516 6.7497 6.9628 7.7117 7.8123 8.1474 8.3902 8.6236 9.2042 9.5619 9.8870 10.2999 10.6502 11.5287 13.0317 13.8951 15.0186 21.8704 22.1945 22.4759 23.0299 23.3956 23.5942 24.1430 24.3578 24.8160 25.0441 25.1659 25.3971 25.9429 26.4172 26.5340 26.7806 27.2898 27.5570 27.7526 27.9380 28.2426 28.8938 29.2278 30.0332 30.2494 30.4161 30.6197 30.8506 30.9878 31.3273 31.5652 31.7697 32.2241 32.4001 32.7516 32.8254 33.0077 33.2544 33.3406 33.6227 33.9219 34.6253 35.0366 35.0957 35.4463 35.8995 36.2743 36.3748 36.6882 37.1020 37.2820 37.7212 38.3147 38.4977 39.2776 41.1235 41.9920 45.2981 46.0901 46.1623 47.0093 47.3836 47.6584 47.7548 47.8920 47.9760 48.0342 48.1098 48.1983 48.2610 48.3276 48.3738 48.4364 48.5759 48.6314 48.6675 48.7785 48.8017 48.9084 49.1196 49.1988 49.3919 49.8295 50.4696 51.7467 52.0832 52.3423 52.7614 53.2461 53.7935 53.9769 54.3958 55.1191 56.5587 57.5535 60.4442 64.8288 65.0490 67.2457 67.3287 67.9174 68.4347 69.4537 69.5755 69.9298 71.1405 71.6560 72.4924 72.6877 73.7691 74.4420 75.1771 75.7556 76.0485 77.2333 80.6993 82.8857 88.0380 88.9953 89.0175 270.3327 686.9631 688.4946 689.4041 693.2475 694.0457 695.8684 697.1981 699.2506 890.7082 891.5236 899.4584 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.691608 -0.406245 -0.397270 -0.398355 -0.828579 0.521853 0.519871 0.461747 0.477907 -0.942612 0.472538 -0.942099 0.466749 0.467437 0.471724 -0.908661 0.467900 -0.896306 0.473943 -0.904028 0.468062 0.461634 -0.847406 0.486290 0.485831 -0.866948 0.472071 0.471344 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3084 9.4062 9.3973 9.3984 8.8286 0.4781 0.4801 0.5383 0.5221 8.9426 0.5275 8.9421 0.5333 0.5326 0.5283 8.9087 0.5321 8.8963 0.5261 8.9040 0.5319 0.5384 8.8474 0.5137 0.5142 8.8669 0.5279 0.5287 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6916 -0.4062 -0.3973 -0.3984 -0.8286 0.5219 0.5199 0.4617 0.4779 -0.9426 0.4725 -0.9421 0.4667 0.4674 0.4717 -0.9087 0.4679 -0.8963 0.4739 -0.9040 0.4681 0.4616 -0.8474 0.4863 0.4858 -0.8669 0.4721 0.4713 3.6874 0.9948 1.0014 0.9984 1.7979 0.7470 0.7501 0.7709 0.7966 1.6264 0.8008 1.6252 0.8116 0.8068 0.7974 1.6421 0.8032 1.7004 0.7602 1.6494 0.8009 0.7767 1.7583 0.7482 0.7489 1.6898 0.7655 0.7646 3.6874 0.9948 1.0014 0.9984 1.7979 0.7470 0.7501 0.7709 0.7966 1.6264 0.8008 1.6252 0.8116 0.8068 0.7974 1.6421 0.8032 1.7004 0.7602 1.6494 0.8009 0.7767 1.7583 0.7482 0.7489 1.6898 0.7655 0.7646 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9371 0.9592 0.9608 0.7635 0.4845 0.4905 0.2574 0.2552 0.7723 0.6214 0.1729 0.6509 0.6584 0.1451 0.6371 0.6732 0.1733 0.1467 0.1223 0.6666 0.1345 0.7583 0.6805 0.7645 0.1199 0.7469 0.7439 0.7565 0.7599 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011487738 -934.231213033494 -5.82517 5.06368 -0.76148 21.22955 -18.98098 2.24858 -5.00482 2.21368 -2.79115 3.66422 9.31369 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5696,-1.827,.503;-.0467,-1.5619,-.7225;-.0946,-2.8643,1.1484;1.9083,-2.1381,.3043;.5119,-.6164,1.3929;1.187,.1489,1.1466;-.4388,-.1873,1.4788;.2927,3.4381,1.9061;-1.0916,1.885,-1.2254;-1.7545,.427,1.5354;-1.7278,1.1111,.8266;2.1043,1.2119,.8074;1.5923,2.055,.8938;-2.3616,-.2731,1.2057;2.2575,1.1061,-.1534;.6048,3.443,.9953;-.1617,3.1194,.4754;-1.4459,2.2971,-.3972;-2.2072,2.8238,-.6615;-.4261,1.1354,-2.5787;.5297,1.0521,-2.3966;-.7565,.2341,-2.5092;2.2712,.7986,-1.9281;2.9146,1.295,-2.446;2.4916,-.1292,-2.0713;-3.2789,-1.6428,.5802;-2.8312,-2.3856,.9995;-2.9787,-1.6822,-.3348; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.4066842926 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 1.988e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.023 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5696,-1.827,.503;-.0467,-1.5619,-.7225;-.0946,-2.8643,1.1484;1.9083,-2.1381,.3043;.5119,-.6164,1.3929;1.187,.1489,1.1466;-.4388,-.1873,1.4788;.2927,3.4381,1.9061;-1.0916,1.885,-1.2254;-1.7545,.427,1.5354;-1.7278,1.1111,.8266;2.1043,1.2119,.8074;1.5923,2.055,.8938;-2.3616,-.2731,1.2057;2.2575,1.1061,-.1534;.6048,3.443,.9953;-.1617,3.1194,.4754;-1.4459,2.2971,-.3972;-2.2072,2.8238,-.6615;-.4261,1.1354,-2.5787;.5297,1.0521,-2.3966;-.7565,.2341,-2.5092;2.2712,.7986,-1.9281;2.9146,1.295,-2.446;2.4916,-.1292,-2.0713;-3.2789,-1.6428,.5802;-2.8312,-2.3856,.9995;-2.9787,-1.6822,-.3348; 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 2016 GEPOL Volume 1280.8471 GEPOL Surface-area 964.8804 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31191783 937.40668429 -1871.71860213 -3163.29444345 1291.57584132 -0.08598702 -1862.83564505 928.52372721 2.00623376 56.000115910415 56.000115910415 112.000231820829 -59.254546412792 -5.082516644459 -64.337063057250 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5087 -681.5037 -681.5017 -530.9393 -530.8900 -530.5864 -530.4567 -530.2942 -530.2403 -530.2143 -530.1665 -192.0949 -35.5525 -34.2641 -34.2017 -31.2196 -30.8871 -30.6268 -30.5410 -30.3131 -30.1105 -29.8119 -29.7661 -17.4709 -17.0822 -16.5122 -16.2971 -16.1870 -16.1156 -16.1088 -16.0408 -15.9260 -15.8187 -15.1657 -14.9009 -13.5137 -13.3615 -13.1985 -12.8927 -12.7807 -12.5709 -12.4050 -12.3230 -12.1647 -12.0252 -11.8276 -11.5705 -11.4110 -11.1891 -10.6495 -10.3700 -10.3251 -10.1739 -10.1535 -10.0837 -10.0289 2.7141 3.4857 3.9493 4.5858 5.2230 5.7820 5.9391 6.1531 6.7578 6.9624 7.7109 7.8070 8.1356 8.3915 8.6303 9.2124 9.5702 9.8894 10.2934 10.6580 11.5427 13.0280 13.8775 15.0028 21.8722 22.1933 22.4803 23.0337 23.3967 23.5888 24.1421 24.3679 24.8192 25.0460 25.1643 25.3932 25.9482 26.4200 26.5371 26.7807 27.2916 27.5670 27.7505 27.9379 28.2470 28.8884 29.2314 30.0318 30.2521 30.4256 30.6353 30.8511 30.9825 31.3220 31.5806 31.7781 32.2304 32.4187 32.7511 32.8229 33.0077 33.2242 33.3387 33.6247 33.9159 34.6088 35.0224 35.0947 35.4338 35.8695 36.2949 36.3521 36.6862 37.0848 37.2934 37.7023 38.2878 38.5149 39.2673 41.1367 42.0017 45.2803 46.0818 46.1600 47.0124 47.3851 47.6573 47.7575 47.8912 47.9782 48.0377 48.1157 48.2000 48.2586 48.3251 48.3705 48.4360 48.5757 48.6305 48.6654 48.7745 48.8046 48.8969 49.0996 49.1977 49.3865 49.8377 50.4754 51.7577 52.0809 52.3470 52.7486 53.2411 53.7355 53.9856 54.3832 55.1270 56.5333 57.5331 60.4690 64.8234 65.0320 67.1932 67.3077 67.9141 68.4573 69.4620 69.5688 69.9353 71.1598 71.6779 72.4965 72.6714 73.7656 74.4543 75.1878 75.7698 76.0558 77.2486 80.7047 82.8733 88.0035 88.9664 89.0017 270.3165 686.9682 688.5006 689.4031 693.2663 694.0512 695.8694 697.2159 699.2611 890.6953 891.4937 899.4251 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.692890 -0.406149 -0.397996 -0.399746 -0.828129 0.521876 0.519913 0.461645 0.478015 -0.942752 0.472351 -0.942272 0.466681 0.467452 0.471790 -0.908814 0.467975 -0.896427 0.474016 -0.903918 0.468094 0.461666 -0.847319 0.486284 0.485818 -0.866765 0.472285 0.471537 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3071 9.4061 9.3980 9.3997 8.8281 0.4781 0.4801 0.5384 0.5220 8.9428 0.5276 8.9423 0.5333 0.5325 0.5282 8.9088 0.5320 8.8964 0.5260 8.9039 0.5319 0.5383 8.8473 0.5137 0.5142 8.8668 0.5277 0.5285 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6929 -0.4061 -0.3980 -0.3997 -0.8281 0.5219 0.5199 0.4616 0.4780 -0.9428 0.4724 -0.9423 0.4667 0.4675 0.4718 -0.9088 0.4680 -0.8964 0.4740 -0.9039 0.4681 0.4617 -0.8473 0.4863 0.4858 -0.8668 0.4723 0.4715 3.6858 0.9949 1.0004 0.9965 1.7983 0.7469 0.7502 0.7710 0.7964 1.6262 0.8010 1.6250 0.8117 0.8068 0.7974 1.6418 0.8032 1.7003 0.7602 1.6495 0.8008 0.7767 1.7584 0.7483 0.7489 1.6902 0.7652 0.7643 3.6858 0.9949 1.0004 0.9965 1.7983 0.7469 0.7502 0.7710 0.7964 1.6262 0.8010 1.6250 0.8117 0.8068 0.7974 1.6418 0.8032 1.7003 0.7602 1.6495 0.8008 0.7767 1.7584 0.7483 0.7489 1.6902 0.7652 0.7643 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9376 0.9586 0.9590 0.7647 0.4842 0.4901 0.2577 0.2556 0.7724 0.6212 0.1728 0.6514 0.6578 0.1449 0.6371 0.6728 0.1734 0.1474 0.1226 0.6662 0.1349 0.7583 0.6807 0.7645 0.1196 0.7470 0.7439 0.7564 0.7599 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011478308 -934.231239186592 -5.93012 5.13943 -0.79069 21.31564 -19.04958 2.26606 -4.99389 2.20531 -2.78858 3.67919 9.35175 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5781,-1.8297,.504;-.0366,-1.5714,-.7228;-.0825,-2.8705,1.1501;1.9194,-2.1373,.3071;.5147,-.62,1.3897;1.1885,.1464,1.1441;-.4362,-.1909,1.4738;.2925,3.4407,1.9061;-1.094,1.8906,-1.2242;-1.7516,.4247,1.5332;-1.7275,1.1092,.8256;2.1029,1.2122,.8051;1.59,2.0546,.8914;-2.3605,-.274,1.2034;2.2562,1.1061,-.1557;.6028,3.444,.9948;-.1645,3.122,.475;-1.451,2.3032,-.3971;-2.2118,2.8295,-.6635;-.4291,1.1324,-2.5705;.5272,1.0498,-2.3898;-.7584,.2307,-2.4991;2.2703,.7978,-1.9269;2.9165,1.2914,-2.4442;2.4912,-.1298,-2.0688;-3.2854,-1.6347,.577;-2.8389,-2.3782,.9959;-2.9887,-1.675,-.3388; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.1084411658 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 1.984e-02 Time for diagonalization 0.014 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 0.025 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5781,-1.8297,.504;-.0366,-1.5714,-.7228;-.0825,-2.8705,1.1501;1.9194,-2.1373,.3071;.5147,-.62,1.3897;1.1885,.1464,1.1441;-.4362,-.1909,1.4738;.2925,3.4407,1.9061;-1.094,1.8906,-1.2242;-1.7516,.4247,1.5332;-1.7275,1.1092,.8256;2.1029,1.2122,.8051;1.59,2.0546,.8914;-2.3605,-.274,1.2034;2.2562,1.1061,-.1557;.6028,3.444,.9948;-.1645,3.122,.475;-1.451,2.3032,-.3971;-2.2118,2.8295,-.6635;-.4291,1.1324,-2.5705;.5272,1.0498,-2.3898;-.7584,.2307,-2.4991;2.2703,.7978,-1.9269;2.9165,1.2914,-2.4442;2.4912,-.1298,-2.0688;-3.2854,-1.6347,.577;-2.8389,-2.3782,.9959;-2.9887,-1.675,-.3388; 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 2014 GEPOL Volume 1280.7486 GEPOL Surface-area 965.6076 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31190648 937.10844117 -1871.42034764 -3162.69690425 1291.27655661 -0.08623705 -1862.84087233 928.52896585 2.00622807 56.000121186343 56.000121186343 112.000242372686 -59.255113242561 -5.082560571528 -64.337673814089 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 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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 -681.5070 -681.4944 -681.4845 -530.9455 -530.9082 -530.5895 -530.4472 -530.2969 -530.2395 -530.2222 -530.1662 -192.0925 -35.5424 -34.2447 -34.1986 -31.2352 -30.8945 -30.6297 -30.5409 -30.3132 -30.1121 -29.8112 -29.7725 -17.4822 -17.0905 -16.5073 -16.3007 -16.1874 -16.1170 -16.1105 -16.0404 -15.9308 -15.8236 -15.1602 -14.8881 -13.5182 -13.3602 -13.2051 -12.8894 -12.7720 -12.5679 -12.4028 -12.3204 -12.1644 -12.0211 -11.8194 -11.5688 -11.4032 -11.1964 -10.6532 -10.3728 -10.3234 -10.1770 -10.1531 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68.4643 69.4762 69.5651 69.9588 71.1914 71.6803 72.5145 72.6643 73.7800 74.4595 75.1949 75.7815 76.0530 77.2517 80.7050 82.9100 87.9720 88.9575 88.9968 270.3337 686.9711 688.5021 689.3975 693.2808 694.0628 695.8638 697.2174 699.2516 890.6991 891.4685 899.3979 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.692307 -0.405512 -0.399011 -0.401143 -0.826620 0.522171 0.520312 0.461662 0.478017 -0.942786 0.472148 -0.942439 0.466625 0.467628 0.471963 -0.909069 0.467966 -0.896572 0.473868 -0.903856 0.468233 0.461699 -0.847310 0.486363 0.485837 -0.866735 0.472566 0.471688 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3077 9.4055 9.3990 9.4011 8.8266 0.4778 0.4797 0.5383 0.5220 8.9428 0.5279 8.9424 0.5334 0.5324 0.5280 8.9091 0.5320 8.8966 0.5261 8.9039 0.5318 0.5383 8.8473 0.5136 0.5142 8.8667 0.5274 0.5283 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6923 -0.4055 -0.3990 -0.4011 -0.8266 0.5222 0.5203 0.4617 0.4780 -0.9428 0.4721 -0.9424 0.4666 0.4676 0.4720 -0.9091 0.4680 -0.8966 0.4739 -0.9039 0.4682 0.4617 -0.8473 0.4864 0.4858 -0.8667 0.4726 0.4717 3.6865 0.9957 0.9989 0.9945 1.8002 0.7466 0.7498 0.7710 0.7963 1.6262 0.8013 1.6249 0.8118 0.8066 0.7972 1.6414 0.8033 1.7000 0.7604 1.6496 0.8006 0.7767 1.7586 0.7482 0.7489 1.6903 0.7647 0.7641 3.6865 0.9957 0.9989 0.9945 1.8002 0.7466 0.7498 0.7710 0.7963 1.6262 0.8013 1.6249 0.8118 0.8066 0.7972 1.6414 0.8033 1.7000 0.7604 1.6496 0.8006 0.7767 1.7586 0.7482 0.7489 1.6903 0.7647 0.7641 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9388 0.9577 0.9570 0.7677 0.4837 0.4895 0.2579 0.2557 0.7723 0.6210 0.1729 0.6520 0.6572 0.1445 0.6373 0.6722 0.1732 0.1479 0.1230 0.6660 0.1352 0.7584 0.6807 0.7644 0.1193 0.7469 0.7439 0.7564 0.7599 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011471674 -934.231274311636 -6.02059 5.20998 -0.81061 21.35401 -19.07871 2.27531 -5.00483 2.21349 -2.79134 3.69130 9.38254 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5823,-1.8299,.5062;-.0331,-1.5754,-.7205;-.0771,-2.87,1.1551;1.9236,-2.1366,.3087;.5177,-.6198,1.3887;1.1902,.147,1.1413;-.434,-.1923,1.4729;.2942,3.4438,1.9069;-1.0981,1.8895,-1.2237;-1.7491,.4216,1.5312;-1.7263,1.1087,.8263;2.1041,1.2124,.8038;1.5908,2.0542,.8912;-2.359,-.2751,1.1996;2.2568,1.1071,-.1573;.6022,3.4439,.9949;-.1667,3.1229,.4775;-1.4524,2.3058,-.3972;-2.2133,2.8319,-.6636;-.431,1.1297,-2.5665;.5255,1.049,-2.3862;-.7593,.2277,-2.4931;2.2693,.7968,-1.9267;2.9152,1.2901,-2.4442;2.4902,-.1305,-2.0689;-3.2893,-1.631,.5727;-2.8447,-2.3769,.9894;-2.9949,-1.6711,-.3434; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.1181062373 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 1.978e-02 Time for diagonalization 0.013 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 0.023 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5823,-1.8299,.5062;-.0331,-1.5754,-.7205;-.0771,-2.87,1.1551;1.9236,-2.1366,.3087;.5177,-.6198,1.3887;1.1902,.147,1.1413;-.434,-.1923,1.4729;.2942,3.4438,1.9069;-1.0981,1.8895,-1.2237;-1.7491,.4216,1.5312;-1.7263,1.1087,.8263;2.1041,1.2124,.8038;1.5908,2.0542,.8912;-2.359,-.2751,1.1996;2.2568,1.1071,-.1573;.6022,3.4439,.9949;-.1667,3.1229,.4775;-1.4524,2.3058,-.3972;-2.2133,2.8319,-.6636;-.431,1.1297,-2.5665;.5255,1.049,-2.3862;-.7593,.2277,-2.4931;2.2693,.7968,-1.9267;2.9152,1.2901,-2.4442;2.4902,-.1305,-2.0689;-3.2893,-1.631,.5727;-2.8447,-2.3769,.9894;-2.9949,-1.6711,-.3434; 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 2012 GEPOL Volume 1280.4819 GEPOL Surface-area 965.7679 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31191944 937.11810624 -1871.43002568 -3162.72243318 1291.29240750 -0.08637820 -1862.84924174 928.53732230 2.00621903 56.000122245939 56.000122245939 112.000244491878 -59.256101452382 -5.082686428056 -64.338787880438 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.5017 -681.4986 -681.4863 -530.9485 -530.8907 -530.5903 -530.4467 -530.2978 -530.2411 -530.2260 -530.1619 -192.0846 -35.5423 -34.2436 -34.1969 -31.2372 -30.9002 -30.6323 -30.5421 -30.3138 -30.1138 -29.8122 -29.7749 -17.4841 -17.0946 -16.5109 -16.3020 -16.1876 -16.1193 -16.1140 -16.0422 -15.9333 -15.8248 -15.1593 -14.8869 -13.5216 -13.3594 -13.2079 -12.8879 -12.7705 -12.5687 -12.4013 -12.3187 -12.1652 -12.0192 -11.8184 -11.5680 -11.4009 -11.1937 -10.6559 -10.3743 -10.3220 -10.1770 -10.1544 -10.0906 -10.0292 2.7128 3.4815 3.9498 4.5894 5.2216 5.7800 5.9392 6.1595 6.7640 6.9676 7.7068 7.8083 8.1330 8.3953 8.6472 9.2239 9.5735 9.8927 10.2848 10.6660 11.6154 13.0310 13.8564 15.0077 21.8702 22.1959 22.4893 23.0332 23.3974 23.5901 24.1427 24.3781 24.8203 25.0534 25.1688 25.3864 25.9478 26.4258 26.5439 26.7887 27.2991 27.5798 27.7446 27.9307 28.2367 28.8867 29.2236 30.0313 30.2525 30.4349 30.6528 30.8644 30.9830 31.3132 31.5935 31.7892 32.2411 32.4300 32.7412 32.8181 33.0114 33.2099 33.3391 33.6271 33.9142 34.5921 35.0214 35.0884 35.4176 35.8306 36.2927 36.3323 36.6889 37.0707 37.3025 37.6924 38.2341 38.5356 39.2516 41.1465 41.9975 45.2896 46.1164 46.1673 47.0090 47.3830 47.6578 47.7453 47.8820 47.9764 48.0386 48.1213 48.2024 48.2591 48.3263 48.3630 48.4364 48.5727 48.6297 48.6644 48.7667 48.8076 48.8926 49.1140 49.2006 49.3945 49.8439 50.4905 51.7644 52.0875 52.3604 52.7508 53.2523 53.7063 53.9927 54.3862 55.1428 56.5236 57.5488 60.6236 64.8326 65.0297 67.1748 67.3086 67.9125 68.4829 69.4857 69.5787 69.9801 71.1987 71.6758 72.5239 72.6752 73.7747 74.4665 75.2000 75.7829 76.0798 77.2811 80.7432 82.9469 87.9777 88.9679 89.0077 270.3635 686.9734 688.5017 689.3982 693.2881 694.0730 695.8639 697.2188 699.2728 890.7112 891.4610 899.4008 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.691407 -0.405264 -0.399380 -0.401307 -0.825787 0.522195 0.520422 0.461619 0.478016 -0.942636 0.472088 -0.942449 0.466630 0.467737 0.472059 -0.909120 0.467964 -0.896787 0.473825 -0.903807 0.468255 0.461738 -0.847255 0.486369 0.485829 -0.866725 0.472676 0.471688 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3086 9.4053 9.3994 9.4013 8.8258 0.4778 0.4796 0.5384 0.5220 8.9426 0.5279 8.9424 0.5334 0.5323 0.5279 8.9091 0.5320 8.8968 0.5262 8.9038 0.5317 0.5383 8.8473 0.5136 0.5142 8.8667 0.5273 0.5283 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6914 -0.4053 -0.3994 -0.4013 -0.8258 0.5222 0.5204 0.4616 0.4780 -0.9426 0.4721 -0.9424 0.4666 0.4677 0.4721 -0.9091 0.4680 -0.8968 0.4738 -0.9038 0.4683 0.4617 -0.8473 0.4864 0.4858 -0.8667 0.4727 0.4717 3.6877 0.9959 0.9983 0.9943 1.8011 0.7466 0.7496 0.7710 0.7963 1.6264 0.8014 1.6249 0.8118 0.8065 0.7971 1.6412 0.8033 1.6996 0.7604 1.6497 0.8005 0.7767 1.7587 0.7482 0.7489 1.6903 0.7645 0.7640 3.6877 0.9959 0.9983 0.9943 1.8011 0.7466 0.7496 0.7710 0.7963 1.6264 0.8014 1.6249 0.8118 0.8065 0.7971 1.6412 0.8033 1.6996 0.7604 1.6497 0.8005 0.7767 1.7587 0.7482 0.7489 1.6903 0.7645 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9392 0.9574 0.9568 0.7692 0.4835 0.4893 0.2580 0.2557 0.7724 0.6209 0.1730 0.6524 0.6570 0.1442 0.6375 0.6720 0.1731 0.1480 0.1232 0.6660 0.1352 0.7584 0.6807 0.7644 0.1193 0.7469 0.7439 0.7565 0.7600 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 14 22 15 16 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011469419 -934.231291858755 -6.06388 5.23859 -0.82529 21.36262 -19.08113 2.28148 -5.02723 2.23345 -2.79378 3.70020 9.40516 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5823,-1.8299,.5062;-.0331,-1.5754,-.7205;-.0771,-2.87,1.1551;1.9236,-2.1366,.3087;.5177,-.6198,1.3887;1.1902,.147,1.1413;-.434,-.1923,1.4729;.2942,3.4438,1.9069;-1.0981,1.8895,-1.2237;-1.7491,.4216,1.5312;-1.7263,1.1087,.8263;2.1041,1.2124,.8038;1.5908,2.0542,.8912;-2.359,-.2751,1.1996;2.2568,1.1071,-.1573;.6022,3.4439,.9949;-.1667,3.1229,.4775;-1.4524,2.3058,-.3972;-2.2133,2.8319,-.6636;-.431,1.1297,-2.5665;.5255,1.049,-2.3862;-.7593,.2277,-2.4931;2.2693,.7968,-1.9267;2.9152,1.2901,-2.4442;2.4902,-.1305,-2.0689;-3.2893,-1.631,.5727;-2.8447,-2.3769,.9894;-2.9949,-1.6711,-.3434; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.1181062373 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 1.978e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5823,-1.8299,.5062;-.0331,-1.5754,-.7205;-.0771,-2.87,1.1551;1.9236,-2.1366,.3087;.5177,-.6198,1.3887;1.1902,.147,1.1413;-.434,-.1923,1.4729;.2942,3.4438,1.9069;-1.0981,1.8895,-1.2237;-1.7491,.4216,1.5312;-1.7263,1.1087,.8263;2.1041,1.2124,.8038;1.5908,2.0542,.8912;-2.359,-.2751,1.1996;2.2568,1.1071,-.1573;.6022,3.4439,.9949;-.1667,3.1229,.4775;-1.4524,2.3058,-.3972;-2.2133,2.8319,-.6636;-.431,1.1297,-2.5665;.5255,1.049,-2.3862;-.7593,.2277,-2.4931;2.2693,.7968,-1.9267;2.9152,1.2901,-2.4442;2.4902,-.1305,-2.0689;-3.2893,-1.631,.5727;-2.8447,-2.3769,.9894;-2.9949,-1.6711,-.3434; 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 2012 GEPOL Volume 1280.4819 GEPOL Surface-area 965.7679 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31185276 937.11810624 -1871.42995899 -3162.72158742 1291.29162842 -0.08639143 -1862.84766868 928.53581592 2.00622059 56.000122233471 56.000122233471 112.000244466941 -59.256265555470 -5.082692430448 -64.338957985918 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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68.4832 69.4863 69.5808 69.9816 71.1992 71.6772 72.5245 72.6769 73.7751 74.4668 75.2013 75.7832 76.0804 77.2802 80.7421 82.9474 87.9796 88.9708 89.0099 270.3674 686.9770 688.5048 689.3992 693.2900 694.0738 695.8646 697.2225 699.2685 890.7130 891.4671 899.4040 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.691173 -0.405219 -0.399462 -0.401352 -0.825689 0.522252 0.520522 0.461628 0.478042 -0.942606 0.472043 -0.942451 0.466628 0.467726 0.472102 -0.909132 0.467937 -0.896798 0.473792 -0.903829 0.468292 0.461733 -0.847211 0.486347 0.485818 -0.866684 0.472681 0.471716 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3088 9.4052 9.3995 9.4014 8.8257 0.4777 0.4795 0.5384 0.5220 8.9426 0.5280 8.9425 0.5334 0.5323 0.5279 8.9091 0.5321 8.8968 0.5262 8.9038 0.5317 0.5383 8.8472 0.5137 0.5142 8.8667 0.5273 0.5283 5.0000 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