Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1373,-1.7685,.076;-2.3808,-1.1113,.1468;-.3711,-1.4066,1.2077;-1.3729,-3.1514,.1135;-.3844,-1.3771,-1.1029;-.8129,-1.6529,-1.9196;2.128,1.7351,1.399;.1185,1.6504,.3552;2.6377,-.3935,-1.5004;-.0771,1.4008,-1.3559;-.9908,1.7486,-1.4685;2.8003,1.4155,-1.5078;2.9634,1.5032,-.5452;-.1818,.4296,-1.3253;1.8505,1.588,-1.5946;.1489,1.7084,1.3401;.1077,.7854,1.617;3.0592,1.4977,1.263;3.0555,.5223,1.3574;2.48,-1.352,-1.3715;1.5117,-1.4291,-1.3332;-2.6423,2.098,1.3533;-2.9488,1.193,1.4729;-1.6712,2.0292,1.4377;-2.687,2.2091,-1.3948;-2.74,2.2213,-.4144;-3.0942,1.3727,-1.6388;2.8314,-1.2721,1.3407;2.7691,-1.3644,.3634;1.9143,-1.3332,1.6272; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1057.1462858697 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 2.151e-02 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.048 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1373,-1.7685,.076;-2.3808,-1.1113,.1468;-.3711,-1.4066,1.2077;-1.3729,-3.1514,.1135;-.3844,-1.3771,-1.1029;-.8129,-1.6529,-1.9196;2.128,1.7351,1.399;.1185,1.6504,.3552;2.6377,-.3935,-1.5004;-.0771,1.4008,-1.3559;-.9908,1.7486,-1.4685;2.8003,1.4155,-1.5078;2.9634,1.5032,-.5452;-.1818,.4296,-1.3253;1.8505,1.588,-1.5946;.1489,1.7084,1.3401;.1077,.7854,1.617;3.0592,1.4977,1.263;3.0555,.5223,1.3574;2.48,-1.352,-1.3715;1.5117,-1.4291,-1.3332;-2.6423,2.098,1.3533;-2.9488,1.193,1.4729;-1.6712,2.0292,1.4377;-2.687,2.2091,-1.3948;-2.74,2.2213,-.4144;-3.0942,1.3727,-1.6388;2.8314,-1.2721,1.3407;2.7691,-1.3644,.3634;1.9143,-1.3332,1.6272; 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 2145 GEPOL Volume 1383.8402 GEPOL Surface-area 1008.2476 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.15288092 1057.14628587 -2067.29916679 -3522.28887545 1454.98970866 -0.12521510 -2014.07977498 1003.92689406 2.00620163 60.999953025540 60.999953025540 121.999906051080 -64.217761829948 -5.524813259778 -69.742575089726 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3865 -681.1506 -681.1248 -530.2741 -530.1546 -530.0600 -529.9835 -529.9782 -529.9216 -529.7833 -529.7820 -529.7776 -191.6128 -35.1777 -33.9310 -33.7886 -30.4919 -30.2097 -30.0791 -30.0166 -29.8115 -29.7727 -29.6051 -29.5213 -29.2690 -16.9866 -16.0394 -15.9167 -15.7914 -15.7705 -15.7014 -15.6323 -15.5396 -15.4664 -15.4380 -14.7894 -14.7143 -13.1281 -12.8883 -12.6698 -12.6301 -12.5326 -12.3835 -12.3572 -12.2387 -12.1642 -12.1330 -11.8685 -11.6163 -11.5692 -11.1306 -10.6985 -10.0804 -10.0275 -9.9661 -9.8433 -9.8322 -9.7609 -9.7471 -9.7465 -9.5990 2.6593 3.8329 4.2559 4.8498 5.3748 5.6175 6.1765 6.8924 7.2381 7.5159 7.7723 8.2726 8.5422 8.6944 8.9399 9.0560 9.1335 9.3622 9.6836 9.7626 10.9176 12.8409 13.4900 13.8208 15.2786 22.1916 22.4568 23.3390 23.8101 23.9632 24.1273 24.3021 24.4413 24.6736 25.1426 25.6139 26.0019 26.1666 26.3088 26.4208 26.8247 27.1406 27.3772 27.7217 27.8603 28.3057 28.4364 28.8688 29.0696 29.3852 29.6887 30.2013 30.2987 30.4810 31.0245 31.3425 31.6130 31.6404 31.7674 31.9975 32.4405 32.6154 32.9235 33.0166 33.2051 33.6650 33.8882 34.2246 34.5821 34.8366 35.2069 35.5700 35.9214 36.6152 37.1816 37.6158 37.9507 38.2431 38.9975 39.1086 40.1145 40.5097 40.8729 41.2322 41.8930 42.6346 45.3115 46.5727 46.7704 46.8948 47.8224 48.0220 48.1713 48.3163 48.3551 48.3591 48.4552 48.5600 48.6727 48.7568 48.7899 48.8528 48.9870 49.0266 49.1106 49.1541 49.2340 49.2981 49.3567 49.4183 49.4353 49.5559 49.7439 49.8485 50.2587 50.3552 50.9593 51.5343 51.9815 52.3652 52.7334 53.5278 54.3611 54.4408 54.8234 55.2074 55.5148 56.3448 57.3691 63.1761 66.1679 66.8356 67.1627 67.6802 67.9067 68.6969 68.9804 69.1018 69.4565 70.2707 71.1721 71.9975 73.4488 73.5464 74.0934 74.3474 74.5824 74.7946 74.8511 75.2547 75.6023 84.6601 87.3418 89.1477 89.2177 270.9970 686.7754 689.4484 693.1246 693.4525 693.9453 694.4280 694.8697 696.3939 696.6395 890.3906 891.0524 898.7897 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.682889 -0.420705 -0.420949 -0.414960 -0.759105 0.474672 0.443634 0.462596 0.444575 -0.940531 0.459331 -0.938678 0.444063 0.469943 0.451848 -0.905089 0.458576 -0.937576 0.446294 -0.944249 0.456412 -0.905571 0.457350 0.455821 -0.910650 0.456592 0.457279 -0.923132 0.451255 0.448064 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3171 9.4207 9.4209 9.4150 8.7591 0.5253 0.5564 0.5374 0.5554 8.9405 0.5407 8.9387 0.5559 0.5301 0.5482 8.9051 0.5414 8.9376 0.5537 8.9442 0.5436 8.9056 0.5426 0.5442 8.9106 0.5434 0.5427 8.9231 0.5487 0.5519 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6829 -0.4207 -0.4209 -0.4150 -0.7591 0.4747 0.4436 0.4626 0.4446 -0.9405 0.4593 -0.9387 0.4441 0.4699 0.4518 -0.9051 0.4586 -0.9376 0.4463 -0.9442 0.4564 -0.9056 0.4574 0.4558 -0.9106 0.4566 0.4573 -0.9231 0.4513 0.4481 3.6891 0.9737 0.9772 0.9794 1.8947 0.7539 0.8216 0.8135 0.8320 1.6393 0.8177 1.5990 0.8323 0.7989 0.8108 1.6746 0.7908 1.5992 0.8285 1.5958 0.8099 1.6378 0.7810 0.8164 1.6329 0.8183 0.7768 1.6121 0.8260 0.7988 3.6891 0.9737 0.9772 0.9794 1.8947 0.7539 0.8216 0.8135 0.8320 1.6393 0.8177 1.5990 0.8323 0.7989 0.8108 1.6746 0.7908 1.5992 0.8285 1.5958 0.8099 1.6378 0.7810 0.8164 1.6329 0.8183 0.7768 1.6121 0.8260 0.7988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9238 0.8663 0.9475 0.8830 0.7454 0.1207 0.1011 0.1020 0.7184 0.1631 0.6443 0.1533 0.6785 0.6542 0.6686 0.1601 0.6790 0.7215 0.1532 0.7449 0.1328 0.6814 0.1474 0.7040 0.1639 0.7685 0.6825 0.1520 0.6659 0.7741 0.6627 0.7616 0 1 0 2 0 3 0 4 4 5 4 13 4 20 6 15 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013192380 -1010.059035087933 10.72621 -13.38963 -2.66342 17.44895 -17.48486 -0.03591 -3.61657 3.07145 -0.54513 2.71887 6.91082 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1389,-1.7692,.0769;-2.3831,-1.1133,.1472;-.3738,-1.4072,1.2094;-1.3733,-3.1524,.1135;-.3857,-1.377,-1.1013;-.8133,-1.6538,-1.9185;2.127,1.7339,1.3976;.1241,1.6461,.3552;2.6366,-.3915,-1.5019;-.076,1.4,-1.3562;-.9891,1.7482,-1.4691;2.8009,1.418,-1.5088;2.9641,1.5045,-.5462;-.1817,.4292,-1.3246;1.8505,1.5873,-1.5945;.1474,1.7081,1.3401;.108,.7858,1.6201;3.0591,1.4989,1.2636;3.0569,.5231,1.3542;2.4809,-1.3501,-1.3716;1.5127,-1.4287,-1.3323;-2.6436,2.0974,1.3546;-2.9475,1.1911,1.468;-1.6726,2.03,1.4392;-2.6849,2.2099,-1.3951;-2.7382,2.2228,-.4143;-3.0968,1.3749,-1.6392;2.8308,-1.2721,1.3413;2.7695,-1.3642,.3638;1.9135,-1.3334,1.6269; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.9700374297 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 2.151e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1389,-1.7692,.0769;-2.3831,-1.1133,.1472;-.3738,-1.4072,1.2094;-1.3733,-3.1524,.1135;-.3857,-1.377,-1.1013;-.8133,-1.6538,-1.9185;2.127,1.7339,1.3976;.1241,1.6461,.3552;2.6366,-.3915,-1.5019;-.076,1.4,-1.3562;-.9891,1.7482,-1.4691;2.8009,1.418,-1.5088;2.9641,1.5045,-.5462;-.1817,.4292,-1.3246;1.8505,1.5873,-1.5945;.1474,1.7081,1.3401;.108,.7858,1.6201;3.0591,1.4989,1.2636;3.0569,.5231,1.3542;2.4809,-1.3501,-1.3716;1.5127,-1.4287,-1.3323;-2.6436,2.0974,1.3546;-2.9475,1.1911,1.468;-1.6726,2.03,1.4392;-2.6849,2.2099,-1.3951;-2.7382,2.2228,-.4143;-3.0968,1.3749,-1.6392;2.8308,-1.2721,1.3413;2.7695,-1.3642,.3638;1.9135,-1.3334,1.6269; 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 2147 GEPOL Volume 1383.9739 GEPOL Surface-area 1008.3998 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.15276074 1056.97003743 -2067.12279817 -3521.92624455 1454.80344637 -0.12527814 -2014.07614725 1003.92338650 2.00620503 60.999955896299 60.999955896299 121.999911792599 -64.217497572916 -5.524729033981 -69.742226606897 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3802 -681.1511 -681.1222 -530.2741 -530.1526 -530.0551 -529.9895 -529.9761 -529.9222 -529.7827 -529.7815 -529.7799 -191.6116 -35.1756 -33.9282 -33.7879 -30.4907 -30.2088 -30.0747 -30.0191 -29.8089 -29.7736 -29.6051 -29.5214 -29.2706 -16.9841 -16.0375 -15.9155 -15.7932 -15.7633 -15.6982 -15.6329 -15.5395 -15.4639 -15.4387 -14.7883 -14.7125 -13.1280 -12.8879 -12.6675 -12.6291 -12.5327 -12.3826 -12.3562 -12.2383 -12.1643 -12.1333 -11.8689 -11.6155 -11.5681 -11.1293 -10.6982 -10.0828 -10.0257 -9.9664 -9.8425 -9.8304 -9.7611 -9.7476 -9.7467 -9.6012 2.6568 3.8296 4.2551 4.8468 5.3708 5.6173 6.1749 6.8914 7.2365 7.5161 7.7687 8.2712 8.5420 8.6931 8.9344 9.0525 9.1295 9.3600 9.6841 9.7605 10.9152 12.8439 13.4921 13.8206 15.2791 22.1893 22.4584 23.3366 23.8111 23.9655 24.1284 24.3046 24.4386 24.6736 25.1480 25.6118 26.0024 26.1676 26.3144 26.4222 26.8284 27.1424 27.3817 27.7207 27.8626 28.3063 28.4349 28.8682 29.0654 29.3808 29.6844 30.2054 30.2976 30.4747 31.0184 31.3363 31.6076 31.6411 31.7617 31.9911 32.4411 32.6125 32.9215 33.0145 33.2031 33.6602 33.8853 34.2176 34.5821 34.8307 35.2003 35.5670 35.9171 36.6180 37.1823 37.6212 37.9469 38.2651 39.0027 39.1193 40.1156 40.5089 40.8733 41.2432 41.8933 42.6251 45.3128 46.5710 46.7751 46.8941 47.8178 48.0243 48.1678 48.3171 48.3545 48.3608 48.4568 48.5588 48.6739 48.7600 48.7899 48.8534 48.9885 49.0256 49.1126 49.1544 49.2341 49.2972 49.3538 49.4189 49.4367 49.5597 49.7440 49.8499 50.2514 50.3537 50.9531 51.5348 51.9855 52.3599 52.7307 53.5340 54.3588 54.4434 54.8283 55.2102 55.5175 56.3455 57.3701 63.1847 66.1682 66.8275 67.1575 67.6761 67.9043 68.6822 68.9713 69.1094 69.4398 70.2587 71.1705 72.0038 73.4295 73.5433 74.0897 74.3438 74.5636 74.7730 74.8223 75.2544 75.6186 84.6630 87.3403 89.1479 89.2175 270.9991 686.7753 689.4483 693.1212 693.4429 693.9408 694.4232 694.8644 696.3849 696.6353 890.3931 891.0508 898.7878 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.682790 -0.420645 -0.421037 -0.415068 -0.758994 0.474680 0.443568 0.462635 0.444557 -0.940605 0.459328 -0.938645 0.444004 0.469992 0.451888 -0.905011 0.458581 -0.937539 0.446251 -0.944079 0.456379 -0.905639 0.457277 0.455823 -0.910531 0.456525 0.457327 -0.923143 0.451276 0.448056 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3172 9.4206 9.4210 9.4151 8.7590 0.5253 0.5564 0.5374 0.5554 8.9406 0.5407 8.9386 0.5560 0.5300 0.5481 8.9050 0.5414 8.9375 0.5537 8.9441 0.5436 8.9056 0.5427 0.5442 8.9105 0.5435 0.5427 8.9231 0.5487 0.5519 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6828 -0.4206 -0.4210 -0.4151 -0.7590 0.4747 0.4436 0.4626 0.4446 -0.9406 0.4593 -0.9386 0.4440 0.4700 0.4519 -0.9050 0.4586 -0.9375 0.4463 -0.9441 0.4564 -0.9056 0.4573 0.4558 -0.9105 0.4565 0.4573 -0.9231 0.4513 0.4481 3.6892 0.9738 0.9771 0.9792 1.8948 0.7539 0.8217 0.8135 0.8320 1.6393 0.8177 1.5990 0.8323 0.7989 0.8108 1.6747 0.7907 1.5991 0.8285 1.5960 0.8099 1.6377 0.7811 0.8164 1.6330 0.8183 0.7767 1.6120 0.8260 0.7988 3.6892 0.9738 0.9771 0.9792 1.8948 0.7539 0.8217 0.8135 0.8320 1.6393 0.8177 1.5990 0.8323 0.7989 0.8108 1.6747 0.7907 1.5991 0.8285 1.5960 0.8099 1.6377 0.7811 0.8164 1.6330 0.8183 0.7767 1.6120 0.8260 0.7988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9239 0.8664 0.9474 0.8833 0.7454 0.1207 0.1008 0.1020 0.7185 0.1630 0.6443 0.1532 0.6786 0.6543 0.6685 0.1601 0.6792 0.7213 0.1530 0.7450 0.1327 0.6815 0.1473 0.7042 0.1639 0.7685 0.6826 0.1519 0.6660 0.7741 0.6628 0.7616 0 1 0 2 0 3 0 4 4 5 4 13 4 20 6 15 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013189798 -1010.058968386719 10.74463 -13.40106 -2.65643 17.45284 -17.49476 -0.04193 -3.62861 3.07415 -0.55446 2.71400 6.89845 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1407,-1.7702,.078;-2.3849,-1.1144,.1487;-.3757,-1.4088,1.2108;-1.3754,-3.1536,.114;-.3875,-1.3778,-1.0999;-.8149,-1.6549,-1.9172;2.1284,1.7362,1.3976;.1199,1.6487,.3572;2.6387,-.3903,-1.5011;-.0745,1.3989,-1.3552;-.9874,1.7469,-1.4694;2.8005,1.4194,-1.5108;2.9645,1.5072,-.5487;-.1804,.4281,-1.3238;1.8503,1.5896,-1.5955;.1503,1.7055,1.3423;.108,.7821,1.6181;3.0597,1.4989,1.2615;3.0554,.5236,1.3562;2.4813,-1.3488,-1.372;1.5129,-1.4256,-1.3332;-2.6424,2.0969,1.3536;-2.948,1.1915,1.4681;-1.6718,2.0274,1.4396;-2.6834,2.2112,-1.3963;-2.7371,2.2235,-.4155;-3.0953,1.3756,-1.641;2.8305,-1.2726,1.3413;2.7692,-1.364,.3637;1.9132,-1.3337,1.627; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.8538330020 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 2.153e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.038 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1407,-1.7702,.078;-2.3849,-1.1144,.1487;-.3757,-1.4088,1.2108;-1.3754,-3.1536,.114;-.3875,-1.3778,-1.0999;-.8149,-1.6549,-1.9172;2.1284,1.7362,1.3976;.1199,1.6487,.3572;2.6387,-.3903,-1.5011;-.0745,1.3989,-1.3552;-.9874,1.7469,-1.4694;2.8005,1.4194,-1.5108;2.9645,1.5072,-.5487;-.1804,.4281,-1.3238;1.8503,1.5896,-1.5955;.1503,1.7055,1.3423;.108,.7821,1.6181;3.0597,1.4989,1.2615;3.0554,.5236,1.3562;2.4813,-1.3488,-1.372;1.5129,-1.4256,-1.3332;-2.6424,2.0969,1.3536;-2.948,1.1915,1.4681;-1.6718,2.0274,1.4396;-2.6834,2.2112,-1.3963;-2.7371,2.2235,-.4155;-3.0953,1.3756,-1.641;2.8305,-1.2726,1.3413;2.7692,-1.364,.3637;1.9132,-1.3337,1.627; 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 2146 GEPOL Volume 1384.1040 GEPOL Surface-area 1008.6136 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.15282610 1056.85383300 -2067.00665910 -3521.70060113 1454.69394203 -0.12525204 -2014.07653539 1003.92370930 2.00620477 60.999949218690 60.999949218690 121.999898437380 -64.217183536205 -5.524669708992 -69.741853245197 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3867 -681.1494 -681.1216 -530.2762 -530.1555 -530.0651 -529.9831 -529.9784 -529.9220 -529.7861 -529.7845 -529.7829 -191.6109 -35.1755 -33.9291 -33.7867 -30.4909 -30.2092 -30.0744 -30.0205 -29.8093 -29.7743 -29.6064 -29.5218 -29.2722 -16.9842 -16.0376 -15.9161 -15.7917 -15.7621 -15.6975 -15.6313 -15.5394 -15.4643 -15.4384 -14.7879 -14.7125 -13.1284 -12.8878 -12.6708 -12.6293 -12.5329 -12.3827 -12.3558 -12.2403 -12.1654 -12.1350 -11.8683 -11.6165 -11.5683 -11.1293 -10.6997 -10.0810 -10.0282 -9.9673 -9.8439 -9.8326 -9.7615 -9.7490 -9.7464 -9.6008 2.6561 3.8276 4.2543 4.8474 5.3664 5.6179 6.1737 6.8886 7.2350 7.5154 7.7666 8.2690 8.5416 8.6936 8.9316 9.0532 9.1260 9.3579 9.6820 9.7542 10.9061 12.8464 13.4905 13.8209 15.2786 22.1921 22.4584 23.3353 23.8062 23.9639 24.1300 24.2977 24.4417 24.6734 25.1442 25.6101 26.0000 26.1686 26.3160 26.4216 26.8297 27.1470 27.3746 27.7218 27.8626 28.3106 28.4369 28.8665 29.0642 29.3839 29.6906 30.2023 30.3009 30.4757 31.0155 31.3365 31.6012 31.6413 31.7602 31.9860 32.4354 32.6089 32.9208 33.0145 33.1963 33.6556 33.8753 34.2113 34.5842 34.8248 35.2021 35.5658 35.9158 36.6176 37.1783 37.6195 37.9351 38.2592 39.0025 39.1113 40.1100 40.5008 40.8700 41.2337 41.8886 42.6370 45.3084 46.5719 46.7760 46.8926 47.8213 48.0200 48.1673 48.3153 48.3549 48.3592 48.4557 48.5583 48.6723 48.7605 48.7885 48.8533 48.9893 49.0263 49.1118 49.1546 49.2326 49.2966 49.3552 49.4183 49.4363 49.5525 49.7431 49.8460 50.2576 50.3533 50.9641 51.5368 51.9842 52.3583 52.7264 53.5301 54.3617 54.4453 54.8345 55.2087 55.5110 56.3462 57.3672 63.1907 66.1616 66.8253 67.1521 67.6750 67.9044 68.6703 68.9619 69.0856 69.4404 70.2558 71.1687 72.0072 73.4329 73.5379 74.0747 74.3262 74.5628 74.7749 74.8294 75.2327 75.6039 84.6644 87.3371 89.1463 89.2185 271.0026 686.7709 689.4411 693.1144 693.4385 693.9350 694.4099 694.8573 696.3764 696.6307 890.3884 891.0473 898.7794 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.682746 -0.420607 -0.421113 -0.415211 -0.758871 0.474685 0.443574 0.462564 0.444546 -0.940440 0.459330 -0.938669 0.443996 0.469954 0.451892 -0.905043 0.458581 -0.937568 0.446192 -0.943930 0.456310 -0.905467 0.457246 0.455820 -0.910607 0.456521 0.457369 -0.923118 0.451275 0.448041 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3173 9.4206 9.4211 9.4152 8.7589 0.5253 0.5564 0.5374 0.5555 8.9404 0.5407 8.9387 0.5560 0.5300 0.5481 8.9050 0.5414 8.9376 0.5538 8.9439 0.5437 8.9055 0.5428 0.5442 8.9106 0.5435 0.5426 8.9231 0.5487 0.5520 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6827 -0.4206 -0.4211 -0.4152 -0.7589 0.4747 0.4436 0.4626 0.4445 -0.9404 0.4593 -0.9387 0.4440 0.4700 0.4519 -0.9050 0.4586 -0.9376 0.4462 -0.9439 0.4563 -0.9055 0.4572 0.4558 -0.9106 0.4565 0.4574 -0.9231 0.4513 0.4480 3.6892 0.9738 0.9770 0.9790 1.8949 0.7539 0.8217 0.8135 0.8320 1.6395 0.8177 1.5990 0.8323 0.7989 0.8108 1.6746 0.7908 1.5991 0.8286 1.5961 0.8099 1.6379 0.7811 0.8163 1.6329 0.8183 0.7767 1.6120 0.8260 0.7988 3.6892 0.9738 0.9770 0.9790 1.8949 0.7539 0.8217 0.8135 0.8320 1.6395 0.8177 1.5990 0.8323 0.7989 0.8108 1.6746 0.7908 1.5991 0.8286 1.5961 0.8099 1.6379 0.7811 0.8163 1.6329 0.8183 0.7767 1.6120 0.8260 0.7988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9239 0.8662 0.9471 0.8838 0.7454 0.1207 0.1005 0.1022 0.7184 0.1629 0.6445 0.1533 0.6786 0.6544 0.6686 0.1599 0.6794 0.7212 0.1529 0.7449 0.1324 0.6817 0.1472 0.7045 0.1638 0.7685 0.6829 0.1518 0.6661 0.7741 0.6628 0.7617 0 1 0 2 0 3 0 4 4 5 4 13 4 20 6 15 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013186550 -1010.059060912268 10.75558 -13.41862 -2.66304 17.46876 -17.50113 -0.03237 -3.63703 3.08356 -0.55347 2.72013 6.91403 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1424,-1.7712,.0789;-2.3863,-1.1149,.1499;-.3771,-1.4099,1.2117;-1.3775,-3.1545,.115;-.389,-1.3788,-1.0989;-.8165,-1.656,-1.916;2.1276,1.735,1.3976;.1222,1.6446,.3577;2.6381,-.3884,-1.5019;-.073,1.3977,-1.3552;-.9856,1.7472,-1.4679;2.8009,1.4215,-1.5116;2.9642,1.5087,-.5493;-.1803,.4271,-1.3239;1.8505,1.5913,-1.5967;.1497,1.7048,1.3426;.1088,.7822,1.6214;3.0595,1.5,1.262;3.0569,.5245,1.3545;2.4818,-1.347,-1.3724;1.5136,-1.4249,-1.3336;-2.6431,2.0958,1.3528;-2.947,1.1897,1.4676;-1.6723,2.0278,1.4381;-2.6823,2.2125,-1.3972;-2.7362,2.2242,-.4165;-3.0929,1.3767,-1.642;2.83,-1.2722,1.341;2.7687,-1.3638,.3635;1.9127,-1.3335,1.6267; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.7360722058 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 2.154e-02 Time for diagonalization 0.033 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 0.057 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1424,-1.7712,.0789;-2.3863,-1.1149,.1499;-.3771,-1.4099,1.2117;-1.3775,-3.1545,.115;-.389,-1.3788,-1.0989;-.8165,-1.656,-1.916;2.1276,1.735,1.3976;.1222,1.6446,.3577;2.6381,-.3884,-1.5019;-.073,1.3977,-1.3552;-.9856,1.7472,-1.4679;2.8009,1.4215,-1.5116;2.9642,1.5087,-.5493;-.1803,.4271,-1.3239;1.8505,1.5913,-1.5967;.1497,1.7048,1.3426;.1088,.7822,1.6214;3.0595,1.5,1.262;3.0569,.5245,1.3545;2.4818,-1.347,-1.3724;1.5136,-1.4249,-1.3336;-2.6431,2.0958,1.3528;-2.947,1.1897,1.4676;-1.6723,2.0278,1.4381;-2.6823,2.2125,-1.3972;-2.7362,2.2242,-.4165;-3.0929,1.3767,-1.642;2.83,-1.2722,1.341;2.7687,-1.3638,.3635;1.9127,-1.3335,1.6267; 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 2146 GEPOL Volume 1384.2098 GEPOL Surface-area 1008.8092 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15273650 1056.73607221 -2066.88880871 -3521.45779985 1454.56899114 -0.12528054 -2014.07594284 1003.92320633 2.00620519 60.999952881986 60.999952881986 121.999905763973 -64.217263608110 -5.524622533894 -69.741886142004 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3767 -681.1514 -681.1216 -530.2776 -530.1507 -530.0691 -529.9881 -529.9769 -529.9235 -529.7861 -529.7792 -529.7776 -191.6105 -35.1735 -33.9258 -33.7868 -30.4915 -30.2090 -30.0773 -30.0198 -29.8097 -29.7732 -29.6070 -29.5234 -29.2728 -16.9826 -16.0372 -15.9164 -15.7909 -15.7636 -15.6976 -15.6316 -15.5405 -15.4617 -15.4383 -14.7871 -14.7103 -13.1275 -12.8873 -12.6706 -12.6284 -12.5342 -12.3821 -12.3557 -12.2396 -12.1654 -12.1332 -11.8667 -11.6154 -11.5667 -11.1282 -10.7006 -10.0819 -10.0281 -9.9682 -9.8441 -9.8338 -9.7625 -9.7478 -9.7466 -9.6010 2.6546 3.8272 4.2525 4.8464 5.3676 5.6168 6.1728 6.8871 7.2342 7.5161 7.7650 8.2692 8.5399 8.6918 8.9304 9.0506 9.1258 9.3564 9.6776 9.7558 10.9012 12.8474 13.4902 13.8188 15.2779 22.1936 22.4612 23.3347 23.8082 23.9632 24.1285 24.2964 24.4402 24.6731 25.1469 25.6112 25.9994 26.1704 26.3188 26.4216 26.8328 27.1507 27.3782 27.7232 27.8624 28.3115 28.4362 28.8658 29.0634 29.3801 29.6891 30.2016 30.3019 30.4769 31.0130 31.3351 31.5981 31.6409 31.7591 31.9831 32.4364 32.6085 32.9198 33.0135 33.1965 33.6533 33.8748 34.2077 34.5870 34.8229 35.1980 35.5630 35.9128 36.6183 37.1768 37.6189 37.9252 38.2684 39.0023 39.1102 40.1110 40.4980 40.8673 41.2385 41.8879 42.6255 45.3051 46.5697 46.7788 46.8939 47.8183 48.0207 48.1663 48.3136 48.3537 48.3598 48.4562 48.5574 48.6728 48.7587 48.7886 48.8531 48.9906 49.0270 49.1133 49.1532 49.2345 49.2982 49.3532 49.4186 49.4375 49.5570 49.7427 49.8468 50.2559 50.3523 50.9596 51.5374 51.9836 52.3536 52.7253 53.5322 54.3644 54.4472 54.8384 55.2085 55.5083 56.3435 57.3700 63.1939 66.1603 66.8224 67.1516 67.6747 67.9049 68.6765 68.9641 69.0907 69.4289 70.2473 71.1633 72.0066 73.4362 73.5385 74.0733 74.3220 74.5591 74.7666 74.8233 75.2246 75.5955 84.6620 87.3334 89.1449 89.2196 271.0032 686.7693 689.4408 693.1154 693.4355 693.9330 694.4091 694.8532 696.3716 696.6277 890.3910 891.0446 898.7759 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.682647 -0.420607 -0.421179 -0.415327 -0.758772 0.474642 0.443595 0.462589 0.444565 -0.940318 0.459310 -0.938610 0.443966 0.469967 0.451917 -0.904973 0.458582 -0.937537 0.446084 -0.943730 0.456205 -0.905431 0.457239 0.455744 -0.910618 0.456530 0.457338 -0.923130 0.451289 0.448021 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3174 9.4206 9.4212 9.4153 8.7588 0.5254 0.5564 0.5374 0.5554 8.9403 0.5407 8.9386 0.5560 0.5300 0.5481 8.9050 0.5414 8.9375 0.5539 8.9437 0.5438 8.9054 0.5428 0.5443 8.9106 0.5435 0.5427 8.9231 0.5487 0.5520 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6826 -0.4206 -0.4212 -0.4153 -0.7588 0.4746 0.4436 0.4626 0.4446 -0.9403 0.4593 -0.9386 0.4440 0.4700 0.4519 -0.9050 0.4586 -0.9375 0.4461 -0.9437 0.4562 -0.9054 0.4572 0.4557 -0.9106 0.4565 0.4573 -0.9231 0.4513 0.4480 3.6894 0.9738 0.9768 0.9788 1.8949 0.7539 0.8217 0.8135 0.8320 1.6397 0.8177 1.5991 0.8323 0.7989 0.8108 1.6747 0.7908 1.5990 0.8287 1.5963 0.8099 1.6379 0.7812 0.8164 1.6328 0.8183 0.7767 1.6119 0.8259 0.7988 3.6894 0.9738 0.9768 0.9788 1.8949 0.7539 0.8217 0.8135 0.8320 1.6397 0.8177 1.5991 0.8323 0.7989 0.8108 1.6747 0.7908 1.5990 0.8287 1.5963 0.8099 1.6379 0.7812 0.8164 1.6328 0.8183 0.7767 1.6119 0.8259 0.7988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9239 0.8662 0.9469 0.8843 0.7454 0.1206 0.1002 0.1022 0.7184 0.1628 0.6445 0.1533 0.6786 0.6546 0.6686 0.1598 0.6796 0.7211 0.1527 0.7450 0.1324 0.6819 0.1471 0.7048 0.1637 0.7685 0.6830 0.1517 0.6661 0.7741 0.6629 0.7617 0 1 0 2 0 3 0 4 4 5 4 13 4 20 6 15 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013184653 -1010.059015611484 10.77351 -13.42882 -2.65531 17.47338 -17.50890 -0.03552 -3.64561 3.09065 -0.55496 2.71292 6.89569 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1461,-1.7733,.0816;-2.3908,-1.1185,.1519;-.3818,-1.4113,1.2149;-1.3798,-3.157,.1173;-.3926,-1.3802,-1.0957;-.819,-1.6587,-1.9128;2.1276,1.736,1.3961;.1256,1.6415,.3603;2.6373,-.3843,-1.5041;-.0701,1.3953,-1.3532;-.9821,1.7445,-1.4698;2.8012,1.4265,-1.5143;2.9657,1.5119,-.5522;-.1777,.4246,-1.3214;1.8497,1.5923,-1.5973;.15,1.7016,1.3451;.1093,.7789,1.6237;3.0599,1.5015,1.2616;3.0572,.5261,1.3531;2.4825,-1.343,-1.3735;1.5147,-1.4224,-1.3335;-2.6431,2.094,1.3524;-2.947,1.1869,1.4596;-1.6726,2.0255,1.44;-2.6773,2.2152,-1.3984;-2.7323,2.2266,-.4179;-3.0938,1.3828,-1.6438;2.8287,-1.2724,1.3407;2.7694,-1.3612,.3629;1.9108,-1.333,1.6245; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.5133807532 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 2.156e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1461,-1.7733,.0816;-2.3908,-1.1185,.1519;-.3818,-1.4113,1.2149;-1.3798,-3.157,.1173;-.3926,-1.3802,-1.0957;-.819,-1.6587,-1.9128;2.1276,1.736,1.3961;.1256,1.6415,.3603;2.6373,-.3843,-1.5041;-.0701,1.3953,-1.3532;-.9821,1.7445,-1.4698;2.8012,1.4265,-1.5143;2.9657,1.5119,-.5522;-.1777,.4246,-1.3214;1.8497,1.5923,-1.5973;.15,1.7016,1.3451;.1093,.7789,1.6237;3.0599,1.5015,1.2616;3.0572,.5261,1.3531;2.4825,-1.343,-1.3735;1.5147,-1.4224,-1.3335;-2.6431,2.094,1.3524;-2.947,1.1869,1.4596;-1.6726,2.0255,1.44;-2.6773,2.2152,-1.3984;-2.7323,2.2266,-.4179;-3.0938,1.3828,-1.6438;2.8287,-1.2724,1.3407;2.7694,-1.3612,.3629;1.9108,-1.333,1.6245; 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 2146 GEPOL Volume 1384.2945 GEPOL Surface-area 1008.8985 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.15270206 1056.51338075 -2066.66608281 -3521.00415512 1454.33807231 -0.12528999 -2014.07618676 1003.92348470 2.00620487 60.999951744075 60.999951744075 121.999903488149 -64.217099466189 -5.524533087309 -69.741632553498 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3845 -681.1504 -681.1189 -530.2776 -530.1521 -530.0663 -529.9901 -529.9741 -529.9201 -529.7921 -529.7857 -529.7819 -191.6097 -35.1730 -33.9267 -33.7852 -30.4917 -30.2092 -30.0783 -30.0201 -29.8100 -29.7732 -29.6097 -29.5246 -29.2758 -16.9821 -16.0362 -15.9171 -15.7907 -15.7636 -15.6972 -15.6324 -15.5424 -15.4607 -15.4385 -14.7865 -14.7105 -13.1283 -12.8870 -12.6699 -12.6279 -12.5334 -12.3827 -12.3573 -12.2414 -12.1657 -12.1346 -11.8660 -11.6166 -11.5669 -11.1283 -10.7011 -10.0835 -10.0276 -9.9706 -9.8437 -9.8328 -9.7633 -9.7501 -9.7463 -9.6045 2.6524 3.8246 4.2526 4.8438 5.3682 5.6162 6.1697 6.8848 7.2373 7.5161 7.7604 8.2649 8.5405 8.6916 8.9276 9.0470 9.1221 9.3517 9.6760 9.7518 10.8904 12.8490 13.4892 13.8184 15.2755 22.1923 22.4641 23.3309 23.8089 23.9648 24.1307 24.2954 24.4386 24.6711 25.1504 25.6141 25.9979 26.1712 26.3186 26.4191 26.8321 27.1566 27.3763 27.7313 27.8624 28.3126 28.4376 28.8613 29.0598 29.3769 29.6905 30.2042 30.3044 30.4707 31.0079 31.3308 31.5848 31.6410 31.7538 31.9734 32.4393 32.6044 32.9157 33.0132 33.1932 33.6476 33.8653 34.1954 34.5892 34.8134 35.1920 35.5573 35.9047 36.6204 37.1738 37.6230 37.9089 38.2932 39.0095 39.1162 40.1067 40.4885 40.8648 41.2442 41.8941 42.6319 45.3019 46.5690 46.7821 46.8912 47.8179 48.0209 48.1630 48.3110 48.3506 48.3623 48.4561 48.5553 48.6737 48.7585 48.7891 48.8530 48.9914 49.0264 49.1134 49.1544 49.2311 49.2952 49.3508 49.4160 49.4392 49.5573 49.7435 49.8446 50.2504 50.3469 50.9649 51.5379 51.9864 52.3502 52.7205 53.5324 54.3617 54.4531 54.8485 55.2110 55.5065 56.3438 57.3660 63.1987 66.1581 66.8157 67.1448 67.6703 67.9047 68.6754 68.9573 69.0792 69.4089 70.2244 71.1534 72.0123 73.4191 73.5332 74.0638 74.3201 74.5553 74.7470 74.8097 75.2163 75.6023 84.6595 87.3298 89.1426 89.2190 271.0059 686.7684 689.4371 693.1069 693.4279 693.9266 694.3942 694.8403 696.3530 696.6209 890.3846 891.0391 898.7647 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.682602 -0.420588 -0.421269 -0.415497 -0.758644 0.474587 0.443572 0.462585 0.444576 -0.940202 0.459333 -0.938644 0.443874 0.469999 0.451992 -0.904954 0.458582 -0.937524 0.446000 -0.943368 0.456089 -0.905457 0.457181 0.455741 -0.910487 0.456469 0.457316 -0.923136 0.451288 0.447986 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3174 9.4206 9.4213 9.4155 8.7586 0.5254 0.5564 0.5374 0.5554 8.9402 0.5407 8.9386 0.5561 0.5300 0.5480 8.9050 0.5414 8.9375 0.5540 8.9434 0.5439 8.9055 0.5428 0.5443 8.9105 0.5435 0.5427 8.9231 0.5487 0.5520 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6826 -0.4206 -0.4213 -0.4155 -0.7586 0.4746 0.4436 0.4626 0.4446 -0.9402 0.4593 -0.9386 0.4439 0.4700 0.4520 -0.9050 0.4586 -0.9375 0.4460 -0.9434 0.4561 -0.9055 0.4572 0.4557 -0.9105 0.4565 0.4573 -0.9231 0.4513 0.4480 3.6894 0.9739 0.9767 0.9786 1.8949 0.7539 0.8217 0.8135 0.8320 1.6400 0.8177 1.5991 0.8323 0.7989 0.8109 1.6747 0.7908 1.5989 0.8287 1.5966 0.8099 1.6379 0.7813 0.8164 1.6329 0.8183 0.7767 1.6118 0.8259 0.7989 3.6894 0.9739 0.9767 0.9786 1.8949 0.7539 0.8217 0.8135 0.8320 1.6400 0.8177 1.5991 0.8323 0.7989 0.8109 1.6747 0.7908 1.5989 0.8287 1.5966 0.8099 1.6379 0.7813 0.8164 1.6329 0.8183 0.7767 1.6118 0.8259 0.7989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9238 0.8662 0.9467 0.8849 0.7454 0.1206 0.1023 0.7183 0.1627 0.6446 0.1532 0.6787 0.6547 0.6686 0.1597 0.6801 0.7207 0.1523 0.7450 0.1322 0.6823 0.1468 0.7054 0.1635 0.7684 0.6832 0.1516 0.6663 0.7742 0.6630 0.7618 0 1 0 2 0 3 0 4 4 5 4 13 6 15 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013181484 -1010.059040935315 10.80630 -13.45826 -2.65196 17.49238 -17.52784 -0.03545 -3.67617 3.10666 -0.56951 2.71265 6.89501 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1464,-1.7737,.0819;-2.3908,-1.1184,.1527;-.3818,-1.4129,1.2154;-1.3809,-3.1573,.1169;-.3928,-1.3805,-1.0953;-.8195,-1.6584,-1.9126;2.1278,1.7363,1.3973;.125,1.6413,.3603;2.6386,-.3847,-1.5034;-.0697,1.3948,-1.3535;-.9813,1.746,-1.4679;2.8008,1.4258,-1.5141;2.965,1.5134,-.5521;-.1791,.4244,-1.3211;1.8497,1.5928,-1.598;.1506,1.7014,1.3451;.109,.7788,1.6238;3.0599,1.5021,1.2613;3.0576,.5267,1.3529;2.4822,-1.3432,-1.3741;1.5142,-1.4214,-1.3348;-2.6428,2.0934,1.3513;-2.9467,1.1867,1.4612;-1.6723,2.0251,1.4387;-2.6772,2.2155,-1.3991;-2.7322,2.2268,-.4185;-3.0913,1.3818,-1.6445;2.8288,-1.2712,1.3399;2.7678,-1.3626,.3625;1.9114,-1.3326,1.6255; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.5243508511 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.157e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.055 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1464,-1.7737,.0819;-2.3908,-1.1184,.1527;-.3818,-1.4129,1.2154;-1.3809,-3.1573,.1169;-.3928,-1.3805,-1.0953;-.8195,-1.6584,-1.9126;2.1278,1.7363,1.3973;.125,1.6413,.3603;2.6386,-.3847,-1.5034;-.0697,1.3948,-1.3535;-.9813,1.746,-1.4679;2.8008,1.4258,-1.5141;2.965,1.5134,-.5521;-.1791,.4244,-1.3211;1.8497,1.5928,-1.598;.1506,1.7014,1.3451;.109,.7788,1.6238;3.0599,1.5021,1.2613;3.0576,.5267,1.3529;2.4822,-1.3432,-1.3741;1.5142,-1.4214,-1.3348;-2.6428,2.0934,1.3513;-2.9467,1.1867,1.4612;-1.6723,2.0251,1.4387;-2.6772,2.2155,-1.3991;-2.7322,2.2268,-.4185;-3.0913,1.3818,-1.6445;2.8288,-1.2712,1.3399;2.7678,-1.3626,.3625;1.9114,-1.3326,1.6255; 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 2146 GEPOL Volume 1384.3167 GEPOL Surface-area 1008.9956 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15268498 1056.52435085 -2066.67703584 -3521.03092714 1454.35389131 -0.12524712 -2014.07656125 1003.92387626 2.00620446 60.999950874790 60.999950874790 121.999901749581 -64.217249459178 -5.524550129928 -69.741799589107 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3767 -681.1499 -681.1212 -530.2760 -530.1565 -530.0639 -529.9848 -529.9758 -529.9249 -529.7877 -529.7843 -529.7798 -191.6096 -35.1721 -33.9248 -33.7854 -30.4916 -30.2093 -30.0773 -30.0207 -29.8092 -29.7740 -29.6085 -29.5236 -29.2749 -16.9812 -16.0367 -15.9167 -15.7922 -15.7624 -15.6968 -15.6323 -15.5421 -15.4601 -15.4396 -14.7861 -14.7092 -13.1276 -12.8863 -12.6714 -12.6276 -12.5344 -12.3819 -12.3557 -12.2400 -12.1655 -12.1332 -11.8646 -11.6157 -11.5657 -11.1275 -10.7013 -10.0825 -10.0289 -9.9680 -9.8446 -9.8341 -9.7630 -9.7493 -9.7464 -9.6023 2.6527 3.8257 4.2522 4.8452 5.3682 5.6166 6.1708 6.8845 7.2358 7.5165 7.7613 8.2675 8.5396 8.6925 8.9269 9.0470 9.1227 9.3542 9.6758 9.7522 10.8887 12.8499 13.4885 13.8200 15.2768 22.1937 22.4643 23.3313 23.8078 23.9632 24.1303 24.2921 24.4398 24.6732 25.1471 25.6125 25.9961 26.1720 26.3191 26.4192 26.8328 27.1549 27.3761 27.7299 27.8619 28.3130 28.4372 28.8632 29.0636 29.3779 29.6920 30.2024 30.3063 30.4755 31.0084 31.3322 31.5875 31.6413 31.7574 31.9743 32.4376 32.6046 32.9176 33.0133 33.1936 33.6484 33.8650 34.1974 34.5931 34.8154 35.1937 35.5582 35.9099 36.6207 37.1724 37.6206 37.9053 38.2900 39.0067 39.1063 40.1057 40.4876 40.8638 41.2385 41.8843 42.6244 45.3003 46.5703 46.7830 46.8912 47.8173 48.0207 48.1642 48.3118 48.3519 48.3605 48.4568 48.5564 48.6726 48.7593 48.7880 48.8519 48.9929 49.0264 49.1142 49.1536 49.2339 49.2970 49.3507 49.4175 49.4387 49.5562 49.7425 49.8448 50.2554 50.3508 50.9664 51.5397 51.9877 52.3479 52.7199 53.5319 54.3653 54.4520 54.8496 55.2050 55.5042 56.3433 57.3689 63.1981 66.1585 66.8163 67.1448 67.6703 67.9045 68.6744 68.9581 69.0801 69.4121 70.2326 71.1614 72.0117 73.4289 73.5352 74.0614 74.3166 74.5558 74.7534 74.8162 75.2114 75.5988 84.6611 87.3303 89.1446 89.2187 271.0075 686.7691 689.4356 693.1081 693.4292 693.9233 694.3938 694.8435 696.3554 696.6265 890.3884 891.0402 898.7668 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.682498 -0.420628 -0.421257 -0.415527 -0.758560 0.474573 0.443555 0.462565 0.444548 -0.940133 0.459295 -0.938656 0.443859 0.470003 0.452038 -0.904896 0.458587 -0.937502 0.445939 -0.943260 0.455969 -0.905434 0.457172 0.455752 -0.910477 0.456465 0.457302 -0.923090 0.451332 0.447968 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3175 9.4206 9.4213 9.4155 8.7586 0.5254 0.5564 0.5374 0.5555 8.9401 0.5407 8.9387 0.5561 0.5300 0.5480 8.9049 0.5414 8.9375 0.5541 8.9433 0.5440 8.9054 0.5428 0.5442 8.9105 0.5435 0.5427 8.9231 0.5487 0.5520 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6825 -0.4206 -0.4213 -0.4155 -0.7586 0.4746 0.4436 0.4626 0.4445 -0.9401 0.4593 -0.9387 0.4439 0.4700 0.4520 -0.9049 0.4586 -0.9375 0.4459 -0.9433 0.4560 -0.9054 0.4572 0.4558 -0.9105 0.4565 0.4573 -0.9231 0.4513 0.4480 3.6896 0.9738 0.9767 0.9785 1.8950 0.7539 0.8217 0.8135 0.8321 1.6401 0.8177 1.5992 0.8323 0.7989 0.8108 1.6748 0.7908 1.5989 0.8288 1.5966 0.8100 1.6379 0.7814 0.8163 1.6329 0.8183 0.7767 1.6119 0.8258 0.7988 3.6896 0.9738 0.9767 0.9785 1.8950 0.7539 0.8217 0.8135 0.8321 1.6401 0.8177 1.5992 0.8323 0.7989 0.8108 1.6748 0.7908 1.5989 0.8288 1.5966 0.8100 1.6379 0.7814 0.8163 1.6329 0.8183 0.7767 1.6119 0.8258 0.7988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9237 0.8663 0.9466 0.8852 0.7454 0.1206 0.1023 0.7183 0.1627 0.6447 0.1533 0.6786 0.6547 0.6686 0.1597 0.6801 0.7206 0.1522 0.7450 0.1321 0.6824 0.1467 0.7056 0.1634 0.7684 0.6832 0.1516 0.6663 0.7742 0.6631 0.7619 0 1 0 2 0 3 0 4 4 5 4 13 6 15 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013181365 -1010.059020646685 10.80922 -13.46043 -2.65121 17.49858 -17.53041 -0.03183 -3.67395 3.11125 -0.56269 2.71045 6.88943 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1478,-1.7746,.0832;-2.3922,-1.1192,.154;-.3832,-1.4138,1.2166;-1.3825,-3.1582,.1184;-.3942,-1.3815,-1.094;-.8208,-1.6597,-1.9113;2.1277,1.7365,1.3971;.1241,1.6399,.3613;2.6372,-.3829,-1.505;-.0684,1.3933,-1.3526;-.9796,1.7454,-1.4672;2.8004,1.4278,-1.5147;2.9651,1.5134,-.5527;-.1786,.4229,-1.3207;1.849,1.5938,-1.5977;.151,1.7005,1.3461;.1098,.7781,1.6254;3.06,1.5028,1.2614;3.0581,.5274,1.3531;2.4823,-1.3416,-1.3748;1.5146,-1.4214,-1.3351;-2.6426,2.092,1.3508;-2.9458,1.1849,1.4592;-1.672,2.0245,1.4378;-2.675,2.2173,-1.3997;-2.7308,2.2273,-.4192;-3.0892,1.3841,-1.6467;2.828,-1.2712,1.3396;2.7687,-1.36,.3618;1.9101,-1.3315,1.6234; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.4726245751 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.157e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.038 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1478,-1.7746,.0832;-2.3922,-1.1192,.154;-.3832,-1.4138,1.2166;-1.3825,-3.1582,.1184;-.3942,-1.3815,-1.094;-.8208,-1.6597,-1.9113;2.1277,1.7365,1.3971;.1241,1.6399,.3613;2.6372,-.3829,-1.505;-.0684,1.3933,-1.3526;-.9796,1.7454,-1.4672;2.8004,1.4278,-1.5147;2.9651,1.5134,-.5527;-.1786,.4229,-1.3207;1.849,1.5938,-1.5977;.151,1.7005,1.3461;.1098,.7781,1.6254;3.06,1.5028,1.2614;3.0581,.5274,1.3531;2.4823,-1.3416,-1.3748;1.5146,-1.4214,-1.3351;-2.6426,2.092,1.3508;-2.9458,1.1849,1.4592;-1.672,2.0245,1.4378;-2.675,2.2173,-1.3997;-2.7308,2.2273,-.4192;-3.0892,1.3841,-1.6467;2.828,-1.2712,1.3396;2.7687,-1.36,.3618;1.9101,-1.3315,1.6234; 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 2146 GEPOL Volume 1384.3367 GEPOL Surface-area 1008.9911 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.15267833 1056.47262458 -2066.62530290 -3520.92072013 1454.29541723 -0.12530119 -2014.07623399 1003.92355567 2.00620478 60.999950238723 60.999950238723 121.999900477446 -64.217182730425 -5.524528237925 -69.741710968350 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3832 -681.1507 -681.1187 -530.2787 -530.1514 -530.0661 -529.9926 -529.9725 -529.9187 -529.7930 -529.7826 -529.7776 -191.6091 -35.1726 -33.9261 -33.7849 -30.4924 -30.2087 -30.0782 -30.0208 -29.8090 -29.7719 -29.6095 -29.5244 -29.2754 -16.9811 -16.0380 -15.9179 -15.7915 -15.7626 -15.6968 -15.6322 -15.5433 -15.4600 -15.4392 -14.7863 -14.7097 -13.1273 -12.8866 -12.6708 -12.6275 -12.5347 -12.3824 -12.3561 -12.2408 -12.1652 -12.1330 -11.8633 -11.6164 -11.5661 -11.1278 -10.7011 -10.0821 -10.0287 -9.9702 -9.8441 -9.8341 -9.7638 -9.7495 -9.7457 -9.6034 2.6516 3.8251 4.2515 4.8455 5.3688 5.6165 6.1697 6.8843 7.2371 7.5165 7.7603 8.2657 8.5404 8.6916 8.9262 9.0485 9.1229 9.3526 9.6747 9.7512 10.8851 12.8501 13.4880 13.8203 15.2760 22.1963 22.4661 23.3298 23.8089 23.9616 24.1304 24.2915 24.4393 24.6715 25.1495 25.6122 25.9955 26.1725 26.3211 26.4188 26.8343 27.1587 27.3735 27.7312 27.8614 28.3126 28.4397 28.8607 29.0613 29.3758 29.6920 30.2027 30.3091 30.4763 31.0097 31.3341 31.5831 31.6415 31.7577 31.9723 32.4380 32.6034 32.9155 33.0131 33.1932 33.6472 33.8630 34.1914 34.5958 34.8111 35.1928 35.5555 35.9080 36.6214 37.1691 37.6224 37.8976 38.3011 39.0124 39.1139 40.1071 40.4847 40.8611 41.2427 41.8913 42.6251 45.2980 46.5698 46.7858 46.8918 47.8197 48.0200 48.1645 48.3112 48.3517 48.3623 48.4564 48.5559 48.6731 48.7582 48.7881 48.8522 48.9924 49.0279 49.1145 49.1539 49.2342 49.2983 49.3512 49.4180 49.4401 49.5588 49.7445 49.8441 50.2527 50.3482 50.9668 51.5395 51.9871 52.3473 52.7188 53.5322 54.3655 54.4544 54.8522 55.2070 55.5003 56.3415 57.3687 63.1993 66.1567 66.8170 67.1436 67.6689 67.9057 68.6767 68.9584 69.0764 69.4054 70.2226 71.1587 72.0124 73.4346 73.5361 74.0645 74.3135 74.5548 74.7467 74.8128 75.2071 75.5922 84.6599 87.3290 89.1451 89.2194 271.0092 686.7676 689.4376 693.1091 693.4298 693.9284 694.3921 694.8401 696.3493 696.6255 890.3840 891.0400 898.7619 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.682455 -0.420657 -0.421264 -0.415532 -0.758522 0.474542 0.443572 0.462598 0.444590 -0.940086 0.459321 -0.938700 0.443804 0.470019 0.452064 -0.904888 0.458597 -0.937514 0.445918 -0.943130 0.455904 -0.905409 0.457130 0.455724 -0.910468 0.456487 0.457310 -0.923101 0.451300 0.447937 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3175 9.4207 9.4213 9.4155 8.7585 0.5255 0.5564 0.5374 0.5554 8.9401 0.5407 8.9387 0.5562 0.5300 0.5479 8.9049 0.5414 8.9375 0.5541 8.9431 0.5441 8.9054 0.5429 0.5443 8.9105 0.5435 0.5427 8.9231 0.5487 0.5521 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6825 -0.4207 -0.4213 -0.4155 -0.7585 0.4745 0.4436 0.4626 0.4446 -0.9401 0.4593 -0.9387 0.4438 0.4700 0.4521 -0.9049 0.4586 -0.9375 0.4459 -0.9431 0.4559 -0.9054 0.4571 0.4557 -0.9105 0.4565 0.4573 -0.9231 0.4513 0.4479 3.6896 0.9738 0.9767 0.9785 1.8950 0.7540 0.8217 0.8134 0.8320 1.6403 0.8177 1.5991 0.8324 0.7989 0.8109 1.6748 0.7907 1.5989 0.8288 1.5967 0.8100 1.6379 0.7814 0.8164 1.6330 0.8183 0.7767 1.6118 0.8259 0.7989 3.6896 0.9738 0.9767 0.9785 1.8950 0.7540 0.8217 0.8134 0.8320 1.6403 0.8177 1.5991 0.8324 0.7989 0.8109 1.6748 0.7907 1.5989 0.8288 1.5967 0.8100 1.6379 0.7814 0.8164 1.6330 0.8183 0.7767 1.6118 0.8259 0.7989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9236 0.8663 0.9466 0.8854 0.7455 0.1206 0.1024 0.7183 0.1626 0.6446 0.1533 0.6786 0.6547 0.6685 0.1597 0.6803 0.7204 0.1521 0.7451 0.1321 0.6825 0.1466 0.7059 0.1634 0.7683 0.6832 0.1515 0.6664 0.7742 0.6632 0.7619 0 1 0 2 0 3 0 4 4 5 4 13 6 15 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013181604 -1010.059022355864 10.82151 -13.47203 -2.65052 17.50577 -17.53788 -0.03210 -3.68863 3.11967 -0.56895 2.71108 6.89103 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1478,-1.7746,.0832;-2.3922,-1.1192,.154;-.3832,-1.4138,1.2166;-1.3825,-3.1582,.1184;-.3942,-1.3815,-1.094;-.8208,-1.6597,-1.9113;2.1277,1.7365,1.3971;.1241,1.6399,.3613;2.6372,-.3829,-1.505;-.0684,1.3933,-1.3526;-.9796,1.7454,-1.4672;2.8004,1.4278,-1.5147;2.9651,1.5134,-.5527;-.1786,.4229,-1.3207;1.849,1.5938,-1.5977;.151,1.7005,1.3461;.1098,.7781,1.6254;3.06,1.5028,1.2614;3.0581,.5274,1.3531;2.4823,-1.3416,-1.3748;1.5146,-1.4214,-1.3351;-2.6426,2.092,1.3508;-2.9458,1.1849,1.4592;-1.672,2.0245,1.4378;-2.675,2.2173,-1.3997;-2.7308,2.2273,-.4192;-3.0892,1.3841,-1.6467;2.828,-1.2712,1.3396;2.7687,-1.36,.3618;1.9101,-1.3315,1.6234; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1056.4726245751 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.157e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1478,-1.7746,.0832;-2.3922,-1.1192,.154;-.3832,-1.4138,1.2166;-1.3825,-3.1582,.1184;-.3942,-1.3815,-1.094;-.8208,-1.6597,-1.9113;2.1277,1.7365,1.3971;.1241,1.6399,.3613;2.6372,-.3829,-1.505;-.0684,1.3933,-1.3526;-.9796,1.7454,-1.4672;2.8004,1.4278,-1.5147;2.9651,1.5134,-.5527;-.1786,.4229,-1.3207;1.849,1.5938,-1.5977;.151,1.7005,1.3461;.1098,.7781,1.6254;3.06,1.5028,1.2614;3.0581,.5274,1.3531;2.4823,-1.3416,-1.3748;1.5146,-1.4214,-1.3351;-2.6426,2.092,1.3508;-2.9458,1.1849,1.4592;-1.672,2.0245,1.4378;-2.675,2.2173,-1.3997;-2.7308,2.2273,-.4192;-3.0892,1.3841,-1.6467;2.828,-1.2712,1.3396;2.7687,-1.36,.3618;1.9101,-1.3315,1.6234; 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 2146 GEPOL Volume 1384.3367 GEPOL Surface-area 1008.9911 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15268178 1056.47262458 -2066.62530636 -3520.92097518 1454.29566882 -0.12529521 -2014.07632328 1003.92364149 2.00620470 60.999950212283 60.999950212283 121.999900424567 -64.217185928110 -5.524527285975 -69.741713214086 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 -681.3777 -681.1495 -681.1205 -530.2769 -530.1549 -530.0666 -529.9863 -529.9763 -529.9239 -529.7892 -529.7838 -529.7805 -191.6093 -35.1720 -33.9249 -33.7850 -30.4921 -30.2092 -30.0780 -30.0208 -29.8093 -29.7734 -29.6093 -29.5241 -29.2756 -16.9810 -16.0376 -15.9175 -15.7917 -15.7628 -15.6970 -15.6326 -15.5432 -15.4598 -15.4397 -14.7860 -14.7091 -13.1273 -12.8863 -12.6712 -12.6273 -12.5347 -12.3821 -12.3557 -12.2407 -12.1652 -12.1332 -11.8639 -11.6158 -11.5656 -11.1273 -10.7017 -10.0818 -10.0293 -9.9691 -9.8449 -9.8345 -9.7639 -9.7490 -9.7466 -9.6037 2.6516 3.8251 4.2514 4.8453 5.3686 5.6165 6.1698 6.8842 7.2371 7.5164 7.7604 8.2658 8.5403 8.6917 8.9262 9.0484 9.1230 9.3527 9.6749 9.7513 10.8852 12.8499 13.4881 13.8201 15.2760 22.1964 22.4661 23.3297 23.8089 23.9617 24.1304 24.2913 24.4393 24.6715 25.1491 25.6119 25.9955 26.1720 26.3210 26.4188 26.8344 27.1588 27.3735 27.7313 27.8612 28.3127 28.4393 28.8603 29.0612 29.3759 29.6920 30.2026 30.3092 30.4761 31.0093 31.3342 31.5830 31.6413 31.7578 31.9721 32.4381 32.6033 32.9158 33.0133 33.1933 33.6474 33.8628 34.1918 34.5962 34.8112 35.1928 35.5556 35.9081 36.6216 37.1695 37.6225 37.8977 38.3011 39.0122 39.1138 40.1073 40.4847 40.8615 41.2428 41.8914 42.6256 45.2981 46.5698 46.7859 46.8922 47.8194 48.0200 48.1641 48.3106 48.3514 48.3617 48.4565 48.5562 48.6728 48.7583 48.7882 48.8521 48.9922 49.0271 49.1146 49.1542 49.2348 49.2980 49.3512 49.4183 49.4401 49.5587 49.7443 49.8437 50.2524 50.3478 50.9671 51.5395 51.9871 52.3477 52.7191 53.5323 54.3655 54.4544 54.8524 55.2065 55.4999 56.3413 57.3690 63.1989 66.1567 66.8168 67.1434 67.6686 67.9055 68.6768 68.9579 69.0760 69.4058 70.2226 71.1592 72.0123 73.4343 73.5358 74.0641 74.3134 74.5547 74.7465 74.8129 75.2072 75.5931 84.6595 87.3290 89.1450 89.2199 271.0090 686.7673 689.4361 693.1086 693.4293 693.9251 694.3920 694.8391 696.3489 696.6284 890.3871 891.0395 898.7635 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.682425 -0.420664 -0.421237 -0.415545 -0.758522 0.474542 0.443571 0.462588 0.444579 -0.940034 0.459309 -0.938751 0.443790 0.470009 0.452105 -0.904874 0.458595 -0.937490 0.445904 -0.943051 0.455858 -0.905428 0.457132 0.455725 -0.910457 0.456484 0.457324 -0.923128 0.451311 0.447929 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3176 9.4207 9.4212 9.4155 8.7585 0.5255 0.5564 0.5374 0.5554 8.9400 0.5407 8.9388 0.5562 0.5300 0.5479 8.9049 0.5414 8.9375 0.5541 8.9431 0.5441 8.9054 0.5429 0.5443 8.9105 0.5435 0.5427 8.9231 0.5487 0.5521 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6824 -0.4207 -0.4212 -0.4155 -0.7585 0.4745 0.4436 0.4626 0.4446 -0.9400 0.4593 -0.9388 0.4438 0.4700 0.4521 -0.9049 0.4586 -0.9375 0.4459 -0.9431 0.4559 -0.9054 0.4571 0.4557 -0.9105 0.4565 0.4573 -0.9231 0.4513 0.4479 3.6897 0.9738 0.9767 0.9785 1.8950 0.7540 0.8217 0.8135 0.8320 1.6403 0.8177 1.5991 0.8324 0.7989 0.8109 1.6748 0.7907 1.5989 0.8288 1.5968 0.8100 1.6379 0.7814 0.8164 1.6330 0.8183 0.7767 1.6118 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