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:.771,-1.2705,.3663;2.1317,-1.1157,.1076;.0336,-1.0315,-.7975;.514,-2.5609,.8201;.3975,-.3153,1.4438;.7608,.6427,1.3402;-.6569,-.2329,1.6458;1.5639,1.3096,-2.4031;-1.7732,-3.0078,1.1961;-2.0066,-.1196,1.8594;-2.3253,.3969,1.075;1.1947,2.0786,1.2159;.9082,2.5148,2.0271;-2.3426,-1.0369,1.7236;.6013,2.4307,.5082;.6336,1.357,-2.7137;.267,.4989,-2.4721;-2.6794,-2.71,1.3308;-3.0384,-2.6473,.4406;-.4811,2.786,-.7527;-.0795,2.3234,-1.5324;-.5491,3.7152,-.9975;3.1876,1.138,-1.7104;3.6511,.5925,-2.3578;2.9835,.5255,-.9955;-2.7201,1.2318,-.3497;-1.9734,1.8513,-.4895;-2.5764,.5442,-1.0058; 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 938.7154298312 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 1.945e-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 0.015 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.771,-1.2705,.3663;2.1317,-1.1157,.1076;.0336,-1.0315,-.7975;.514,-2.5609,.8201;.3975,-.3153,1.4438;.7608,.6427,1.3402;-.6569,-.2329,1.6458;1.5639,1.3096,-2.4031;-1.7732,-3.0078,1.1961;-2.0066,-.1196,1.8594;-2.3253,.3969,1.075;1.1947,2.0786,1.2159;.9082,2.5148,2.0271;-2.3426,-1.0369,1.7236;.6013,2.4307,.5082;.6336,1.357,-2.7137;.267,.4989,-2.4721;-2.6794,-2.71,1.3308;-3.0384,-2.6473,.4406;-.4811,2.786,-.7527;-.0795,2.3234,-1.5324;-.5491,3.7152,-.9975;3.1876,1.138,-1.7104;3.6511,.5925,-2.3578;2.9835,.5255,-.9955;-2.7201,1.2318,-.3497;-1.9734,1.8513,-.4895;-2.5764,.5442,-1.0058; 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 1980 GEPOL Volume 1268.8994 GEPOL Surface-area 939.8146 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31128813 938.71542983 -1873.02671796 -3165.22830006 1292.20158210 -0.08019418 -1862.84821122 928.53692309 2.00621878 55.999996606945 55.999996606945 111.999993213890 -59.252913123676 -5.081303790755 -64.334216914431 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 -681.7571 -681.6695 -681.6635 -530.9389 -530.5712 -530.5216 -530.5061 -530.4942 -530.3919 -530.2390 -530.2005 -192.2376 -35.7265 -34.4426 -34.3561 -31.3485 -30.7085 -30.6438 -30.4851 -30.4013 -30.1347 -29.8993 -29.8361 -17.6822 -17.1474 -16.4485 -16.3002 -16.1752 -16.1327 -16.1092 -16.0623 -15.9561 -15.8393 -15.3135 -15.0453 -13.5377 -13.2895 -13.0895 -13.0039 -12.7681 -12.6798 -12.5141 -12.4556 -12.3051 -12.1889 -11.9681 -11.7845 -11.5706 -11.2657 -10.4168 -10.3926 -10.3345 -10.2567 -10.1839 -10.0977 -10.0818 2.7174 3.5250 4.0958 4.3944 5.1121 5.4416 5.8601 6.2185 6.5610 7.3643 7.6802 7.7990 7.9644 8.5083 9.0001 9.0751 9.4515 9.7928 10.3851 10.6762 11.7152 13.0534 14.3025 14.9001 21.7953 22.2043 22.5771 22.9752 23.2080 23.3711 23.6105 24.5575 24.6511 24.8895 25.2925 25.6768 26.0078 26.4585 26.5403 26.8104 27.0105 27.2991 27.5631 27.8774 28.1933 28.5098 28.6515 29.5887 29.9178 30.4159 30.6243 30.9012 30.9411 31.2246 31.5429 31.7928 31.9320 32.0250 32.2861 32.5975 32.9222 33.1417 33.3033 33.6077 33.9384 34.1611 34.3996 34.9113 35.0987 36.1072 36.4328 36.5959 36.7618 36.9945 37.4967 38.9490 39.9158 40.7129 41.0213 41.7418 42.3748 45.0541 45.9873 46.3985 47.4271 47.5063 47.6994 47.8552 47.8976 47.9969 48.0621 48.0821 48.2032 48.2609 48.3781 48.4230 48.4768 48.5207 48.6230 48.6828 48.7152 48.8648 48.9875 49.0355 49.2173 49.3136 49.7549 49.9446 50.9161 51.7356 52.3656 52.6337 52.7829 53.4648 53.5856 53.9807 54.6511 55.8209 56.8253 60.9281 65.1165 65.6289 66.8006 67.3405 67.8137 68.3174 69.0443 69.4564 69.7864 70.1358 71.6404 72.6290 72.9374 74.0750 74.2205 74.5480 75.3681 75.7215 77.2074 81.0716 83.0829 88.0236 89.0314 89.1196 270.4727 687.3794 688.4806 690.5629 692.0268 694.1940 695.9750 696.7082 699.3309 890.4172 891.4438 899.2458 -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 0.706441 -0.398560 -0.401549 -0.395235 -0.818928 0.520898 0.523913 0.461353 0.470010 -0.937111 0.471274 -0.903841 0.473812 0.471082 0.478497 -0.913636 0.457542 -0.871776 0.471928 -0.895533 0.477159 0.475499 -0.881760 0.469717 0.466476 -0.906469 0.467691 0.461106 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 4.2936 9.3986 9.4015 9.3952 8.8189 0.4791 0.4761 0.5386 0.5300 8.9371 0.5287 8.9038 0.5262 0.5289 0.5215 8.9136 0.5425 8.8718 0.5281 8.8955 0.5228 0.5245 8.8818 0.5303 0.5335 8.9065 0.5323 0.5389 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 0.7064 -0.3986 -0.4015 -0.3952 -0.8189 0.5209 0.5239 0.4614 0.4700 -0.9371 0.4713 -0.9038 0.4738 0.4711 0.4785 -0.9136 0.4575 -0.8718 0.4719 -0.8955 0.4772 0.4755 -0.8818 0.4697 0.4665 -0.9065 0.4677 0.4611 3.6583 1.0050 1.0057 1.0044 1.8087 0.7512 0.7403 0.8122 0.7762 1.6368 0.8065 1.6676 0.7608 0.8034 0.7948 1.6368 0.7893 1.6846 0.7619 1.7042 0.7960 0.7594 1.6686 0.7640 0.7872 1.6457 0.8039 0.7732 3.6583 1.0050 1.0057 1.0044 1.8087 0.7512 0.7403 0.8122 0.7762 1.6368 0.8065 1.6676 0.7608 0.8034 0.7948 1.6368 0.7893 1.6846 0.7619 1.7042 0.7960 0.7594 1.6686 0.7640 0.7872 1.6457 0.8039 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9180 0.9296 0.9413 0.7901 0.5113 0.4480 0.2333 0.2870 0.6664 0.1470 0.7427 0.6317 0.6504 0.1725 0.7600 0.6363 0.1525 0.1552 0.7530 0.1768 0.7631 0.6166 0.7571 0.1333 0.7659 0.7315 0.6703 0.7697 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 19 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011451991 -934.229610735091 -8.22092 7.53683 -0.68408 15.48274 -13.79558 1.68716 -3.05603 1.68344 -1.37259 2.28001 5.79533 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:.7704,-1.2702,.37;2.1305,-1.1131,.1027;.0243,-1.0295,-.7877;.5167,-2.5618,.8247;.3992,-.3139,1.4487;.7625,.6437,1.3441;-.6564,-.2324,1.6504;1.5625,1.3104,-2.4046;-1.7748,-3.0155,1.1959;-2.0098,-.1201,1.8602;-2.3266,.3974,1.0752;1.1986,2.0785,1.214;.9183,2.5196,2.0241;-2.346,-1.0365,1.7205;.6046,2.4327,.5081;.6326,1.3645,-2.7148;.2618,.5075,-2.4775;-2.6791,-2.7102,1.3297;-3.0394,-2.6525,.4385;-.4805,2.7829,-.7515;-.0745,2.3226,-1.5305;-.5523,3.7116,-.9963;3.1842,1.1359,-1.712;3.6509,.5917,-2.3551;2.9813,.5248,-.9946;-2.7157,1.2274,-.3524;-1.9715,1.8493,-.4915;-2.5745,.544,-1.0157; 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 938.7412077436 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 1.959e-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 0.026 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:.7704,-1.2702,.37;2.1305,-1.1131,.1027;.0243,-1.0295,-.7877;.5167,-2.5618,.8247;.3992,-.3139,1.4487;.7625,.6437,1.3441;-.6564,-.2324,1.6504;1.5625,1.3104,-2.4046;-1.7748,-3.0155,1.1959;-2.0098,-.1201,1.8602;-2.3266,.3974,1.0752;1.1986,2.0785,1.214;.9183,2.5196,2.0241;-2.346,-1.0365,1.7205;.6046,2.4327,.5081;.6326,1.3645,-2.7148;.2618,.5075,-2.4775;-2.6791,-2.7102,1.3297;-3.0394,-2.6525,.4385;-.4805,2.7829,-.7515;-.0745,2.3226,-1.5305;-.5523,3.7116,-.9963;3.1842,1.1359,-1.712;3.6509,.5917,-2.3551;2.9813,.5248,-.9946;-2.7157,1.2274,-.3524;-1.9715,1.8493,-.4915;-2.5745,.544,-1.0157; 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 1983 GEPOL Volume 1269.2774 GEPOL Surface-area 940.1955 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31126544 938.74120774 -1873.05247318 -3165.32087088 1292.26839769 -0.07992117 -1862.83936628 928.52810084 2.00622831 56.000003050411 56.000003050411 112.000006100822 -59.252105474690 -5.081237216094 -64.333342690783 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 -681.7662 -681.6635 -681.6609 -530.9477 -530.5815 -530.5174 -530.5021 -530.4869 -530.3797 -530.2272 -530.2048 -192.2460 -35.7194 -34.4420 -34.3519 -31.3401 -30.7099 -30.6393 -30.4892 -30.3936 -30.1367 -29.8970 -29.8308 -17.6756 -17.1424 -16.4497 -16.2858 -16.1775 -16.1291 -16.1036 -16.0590 -15.9496 -15.8437 -15.3103 -15.0431 -13.5407 -13.2918 -13.0909 -13.0006 -12.7725 -12.6830 -12.5097 -12.4496 -12.3029 -12.1893 -11.9674 -11.7814 -11.5722 -11.2581 -10.4144 -10.3923 -10.3328 -10.2579 -10.1814 -10.1007 -10.0737 2.7196 3.5264 4.1000 4.3896 5.1129 5.4436 5.8499 6.2224 6.5504 7.3627 7.6657 7.8078 7.9654 8.5138 8.9909 9.0720 9.4680 9.8124 10.3760 10.6632 11.6925 13.0292 14.2740 14.8771 21.7972 22.2135 22.5706 22.9680 23.2029 23.3720 23.6069 24.5595 24.6434 24.8912 25.2832 25.6720 26.0163 26.4608 26.5346 26.8093 27.0010 27.3002 27.5700 27.8805 28.1878 28.4994 28.6516 29.5967 29.9228 30.4185 30.6329 30.8942 30.9325 31.2410 31.5424 31.7981 31.9396 32.0357 32.3060 32.5981 32.9319 33.1575 33.3128 33.6106 33.9530 34.1549 34.3947 34.9044 35.1160 36.0991 36.4267 36.5825 36.7491 36.9827 37.4840 38.9338 39.8827 40.6563 41.0024 41.6902 42.3680 45.0745 45.9429 46.3462 47.4323 47.5018 47.6959 47.8602 47.8987 47.9927 48.0633 48.0850 48.2037 48.2564 48.3765 48.4219 48.4784 48.5181 48.6242 48.6840 48.7237 48.8547 48.9513 49.0283 49.2038 49.3116 49.7492 49.9271 50.9162 51.7163 52.3495 52.6198 52.7849 53.4635 53.5793 53.9717 54.6481 55.8021 56.8495 60.8717 65.0862 65.6671 66.7828 67.3314 67.8037 68.3352 69.0546 69.4576 69.7911 70.1329 71.6632 72.5879 72.9728 74.0813 74.2617 74.5864 75.4233 75.7340 77.1856 80.9710 83.0334 88.0210 88.9970 89.0657 270.4315 687.3781 688.4626 690.5840 692.0270 694.2015 696.0112 696.7002 699.2980 890.4066 891.4129 899.2391 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 0.708060 -0.399301 -0.401561 -0.395693 -0.819441 0.520946 0.523749 0.461734 0.470037 -0.937222 0.471223 -0.903897 0.473738 0.471030 0.478512 -0.913200 0.457638 -0.871693 0.472035 -0.895898 0.477351 0.475322 -0.881897 0.469625 0.466565 -0.906584 0.467736 0.461087 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 4.2919 9.3993 9.4016 9.3957 8.8194 0.4791 0.4763 0.5383 0.5300 8.9372 0.5288 8.9039 0.5263 0.5290 0.5215 8.9132 0.5424 8.8717 0.5280 8.8959 0.5226 0.5247 8.8819 0.5304 0.5334 8.9066 0.5323 0.5389 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 0.7081 -0.3993 -0.4016 -0.3957 -0.8194 0.5209 0.5237 0.4617 0.4700 -0.9372 0.4712 -0.9039 0.4737 0.4710 0.4785 -0.9132 0.4576 -0.8717 0.4720 -0.8959 0.4774 0.4753 -0.8819 0.4696 0.4666 -0.9066 0.4677 0.4611 3.6564 1.0045 1.0053 1.0040 1.8085 0.7512 0.7405 0.8118 0.7760 1.6370 0.8065 1.6674 0.7609 0.8034 0.7947 1.6376 0.7888 1.6846 0.7619 1.7038 0.7958 0.7595 1.6685 0.7641 0.7873 1.6455 0.8039 0.7734 3.6564 1.0045 1.0053 1.0040 1.8085 0.7512 0.7405 0.8118 0.7760 1.6370 0.8065 1.6674 0.7609 0.8034 0.7947 1.6376 0.7888 1.6846 0.7619 1.7038 0.7958 0.7595 1.6685 0.7641 0.7873 1.6455 0.8039 0.7734 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9167 0.9303 0.9412 0.7889 0.5116 0.4485 0.2331 0.2867 0.6659 0.1471 0.7429 0.6317 0.6506 0.1724 0.7601 0.6363 0.1523 0.1552 0.7537 0.1777 0.7630 0.6155 0.7573 0.1337 0.7660 0.7312 0.6699 0.7698 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 19 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011449732 -934.229633343179 -8.20300 7.52675 -0.67626 15.47430 -13.79179 1.68250 -3.08941 1.70316 -1.38624 2.28250 5.80166 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:.7697,-1.2687,.3744;2.1304,-1.1108,.1058;.0216,-1.0275,-.7818;.5185,-2.5611,.8299;.3995,-.3116,1.4547;.7643,.6451,1.3498;-.657,-.23,1.6535;1.5601,1.3157,-2.4046;-1.778,-3.0207,1.1964;-2.0139,-.1199,1.8591;-2.3295,.3925,1.0697;1.2063,2.0781,1.2126;.9312,2.5251,2.0209;-2.3468,-1.0378,1.7208;.6118,2.4326,.5072;.6306,1.3738,-2.7155;.2572,.5167,-2.4835;-2.6818,-2.7127,1.3284;-3.041,-2.6572,.4361;-.4785,2.7802,-.7484;-.0761,2.3202,-1.5301;-.5543,3.7083,-.9937;3.18,1.1338,-1.7135;3.6468,.5894,-2.3551;2.976,.5236,-.9953;-2.7121,1.2239,-.358;-1.967,1.8454,-.4931;-2.5709,.5423,-1.0241; 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 938.6576235277 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 1.971e-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 0.038 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:.7697,-1.2687,.3744;2.1304,-1.1108,.1058;.0216,-1.0275,-.7818;.5185,-2.5611,.8299;.3995,-.3116,1.4547;.7643,.6451,1.3498;-.657,-.23,1.6535;1.5601,1.3157,-2.4046;-1.778,-3.0207,1.1964;-2.0139,-.1199,1.8591;-2.3295,.3925,1.0697;1.2063,2.0781,1.2126;.9312,2.5251,2.0209;-2.3468,-1.0378,1.7208;.6118,2.4326,.5072;.6306,1.3738,-2.7155;.2572,.5167,-2.4835;-2.6818,-2.7127,1.3284;-3.041,-2.6572,.4361;-.4785,2.7802,-.7484;-.0761,2.3202,-1.5301;-.5543,3.7083,-.9937;3.18,1.1338,-1.7135;3.6468,.5894,-2.3551;2.976,.5236,-.9953;-2.7121,1.2239,-.358;-1.967,1.8454,-.4931;-2.5709,.5423,-1.0241; 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 1983 GEPOL Volume 1269.7264 GEPOL Surface-area 940.7529 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31122632 938.65762353 -1872.96884985 -3165.16670693 1292.19785709 -0.07990961 -1862.83164597 928.52041965 2.00623660 56.000003490500 56.000003490500 112.000006981001 -59.251184464616 -5.081137405401 -64.332321870017 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 -681.7658 -681.6681 -681.6646 -530.9559 -530.5820 -530.5144 -530.4938 -530.4851 -530.3804 -530.2278 -530.2112 -192.2571 -35.7153 -34.4381 -34.3545 -31.3357 -30.7098 -30.6366 -30.4905 -30.3905 -30.1392 -29.8963 -29.8267 -17.6689 -17.1418 -16.4464 -16.2766 -16.1797 -16.1270 -16.0977 -16.0568 -15.9460 -15.8485 -15.3097 -15.0405 -13.5418 -13.2938 -13.0926 -12.9979 -12.7753 -12.6838 -12.5081 -12.4477 -12.3022 -12.1910 -11.9672 -11.7812 -11.5748 -11.2600 -10.4119 -10.3913 -10.3316 -10.2592 -10.1806 -10.1015 -10.0730 2.7183 3.5241 4.1031 4.3842 5.1148 5.4454 5.8442 6.2235 6.5409 7.3621 7.6574 7.8162 7.9595 8.5157 8.9812 9.0675 9.4785 9.8248 10.3709 10.6447 11.6631 13.0234 14.2487 14.8583 21.7954 22.2189 22.5627 22.9679 23.1958 23.3678 23.6013 24.5621 24.6443 24.8933 25.2777 25.6667 26.0164 26.4637 26.5337 26.8128 26.9899 27.3033 27.5756 27.8832 28.1800 28.5011 28.6508 29.5981 29.9160 30.4263 30.6289 30.8998 30.9286 31.2487 31.5417 31.8077 31.9487 32.0403 32.3184 32.5941 32.9312 33.1676 33.3204 33.6172 33.9692 34.1503 34.3904 34.9002 35.1270 36.0924 36.4213 36.5712 36.7443 36.9696 37.4792 38.9252 39.8579 40.5908 40.9901 41.6564 42.3693 45.0633 45.9064 46.3239 47.4334 47.4978 47.6904 47.8610 47.8982 47.9916 48.0656 48.0871 48.2056 48.2582 48.3804 48.4197 48.4769 48.5189 48.6253 48.6818 48.7207 48.8500 48.9254 49.0256 49.1963 49.3080 49.7464 49.9182 50.9112 51.7058 52.3392 52.6079 52.7891 53.4638 53.5808 53.9688 54.6415 55.7749 56.8430 60.8147 65.0712 65.6886 66.7551 67.3141 67.8151 68.3454 69.0534 69.4540 69.7920 70.1286 71.6537 72.5760 72.9932 74.0956 74.2648 74.6184 75.4977 75.7283 77.1548 80.8880 82.9849 88.0093 88.9559 89.0464 270.3855 687.3772 688.4518 690.6053 692.0233 694.2166 696.0525 696.6881 699.2714 890.3913 891.3897 899.2207 -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 0.709508 -0.399998 -0.401391 -0.395967 -0.819904 0.520905 0.523541 0.462045 0.469992 -0.937209 0.471146 -0.903878 0.473677 0.470901 0.478473 -0.912730 0.457819 -0.871609 0.471983 -0.896310 0.477600 0.475109 -0.881994 0.469683 0.466575 -0.906833 0.467824 0.461042 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 4.2905 9.4000 9.4014 9.3960 8.8199 0.4791 0.4765 0.5380 0.5300 8.9372 0.5289 8.9039 0.5263 0.5291 0.5215 8.9127 0.5422 8.8716 0.5280 8.8963 0.5224 0.5249 8.8820 0.5303 0.5334 8.9068 0.5322 0.5390 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 0.7095 -0.4000 -0.4014 -0.3960 -0.8199 0.5209 0.5235 0.4620 0.4700 -0.9372 0.4711 -0.9039 0.4737 0.4709 0.4785 -0.9127 0.4578 -0.8716 0.4720 -0.8963 0.4776 0.4751 -0.8820 0.4697 0.4666 -0.9068 0.4678 0.4610 3.6546 1.0038 1.0055 1.0038 1.8083 0.7513 0.7409 0.8116 0.7759 1.6372 0.8065 1.6675 0.7609 0.8034 0.7948 1.6384 0.7882 1.6846 0.7619 1.7033 0.7955 0.7597 1.6686 0.7640 0.7874 1.6451 0.8039 0.7735 3.6546 1.0038 1.0055 1.0038 1.8083 0.7513 0.7409 0.8116 0.7759 1.6372 0.8065 1.6675 0.7609 0.8034 0.7948 1.6384 0.7882 1.6846 0.7619 1.7033 0.7955 0.7597 1.6686 0.7640 0.7874 1.6451 0.8039 0.7735 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9154 0.9314 0.9413 0.7873 0.5118 0.4494 0.2329 0.2862 0.6653 0.1474 0.7432 0.6317 0.6511 0.1725 0.7602 0.6363 0.1519 0.1552 0.7542 0.1788 0.7630 0.6141 0.7575 0.1343 0.7659 0.7308 0.6693 0.7698 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 19 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011447992 -934.229658306989 -8.19955 7.52826 -0.67129 15.45560 -13.78286 1.67274 -3.13493 1.73095 -1.40399 2.28471 5.80726 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:.7686,-1.2642,.385;2.1299,-1.1027,.1131;.0164,-1.023,-.7676;.5242,-2.5577,.8426;.3998,-.3062,1.4687;.7672,.649,1.3613;-.6573,-.2258,1.6608;1.5542,1.3239,-2.408;-1.7866,-3.0343,1.1976;-2.0213,-.1214,1.8558;-2.3298,.3894,1.0619;1.2242,2.0774,1.2087;.9644,2.5371,2.0151;-2.351,-1.0395,1.7117;.6248,2.4318,.5074;.6244,1.3944,-2.7171;.2443,.5363,-2.4999;-2.6884,-2.7188,1.3263;-3.0462,-2.67,.4326;-.4764,2.7741,-.7411;-.0684,2.3196,-1.5251;-.5613,3.7018,-.9849;3.1672,1.1285,-1.7162;3.6379,.5843,-2.3543;2.9623,.5205,-.9962;-2.7039,1.2127,-.3711;-1.9589,1.8357,-.5016;-2.5632,.536,-1.0429; 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 938.6816107961 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 1.991e-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 0.025 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:.7686,-1.2642,.385;2.1299,-1.1027,.1131;.0164,-1.023,-.7676;.5242,-2.5577,.8426;.3998,-.3062,1.4687;.7672,.649,1.3613;-.6573,-.2258,1.6608;1.5542,1.3239,-2.408;-1.7866,-3.0343,1.1976;-2.0213,-.1214,1.8558;-2.3298,.3894,1.0619;1.2242,2.0774,1.2087;.9644,2.5371,2.0151;-2.351,-1.0395,1.7117;.6248,2.4318,.5074;.6244,1.3944,-2.7171;.2443,.5363,-2.4999;-2.6884,-2.7188,1.3263;-3.0462,-2.67,.4326;-.4764,2.7741,-.7411;-.0684,2.3196,-1.5251;-.5613,3.7018,-.9849;3.1672,1.1285,-1.7162;3.6379,.5843,-2.3543;2.9623,.5205,-.9962;-2.7039,1.2127,-.3711;-1.9589,1.8357,-.5016;-2.5632,.536,-1.0429; 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 1988 GEPOL Volume 1270.7044 GEPOL Surface-area 941.7343 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31115601 938.68161080 -1872.99276681 -3165.26494185 1292.27217505 -0.07988050 -1862.82348160 928.51232559 2.00624529 56.000010480716 56.000010480716 112.000020961432 -59.250008786537 -5.081047796658 -64.331056583195 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 -681.7695 -681.6776 -681.6684 -530.9731 -530.5828 -530.5168 -530.4854 -530.4818 -530.3769 -530.2279 -530.2199 -192.2748 -35.7120 -34.4344 -34.3610 -31.3318 -30.7103 -30.6325 -30.4898 -30.3852 -30.1429 -29.8937 -29.8165 -17.6564 -17.1476 -16.4417 -16.2613 -16.1792 -16.1221 -16.0898 -16.0482 -15.9397 -15.8589 -15.3105 -15.0386 -13.5446 -13.2994 -13.0975 -12.9932 -12.7825 -12.6863 -12.5066 -12.4425 -12.2981 -12.1949 -11.9672 -11.7792 -11.5799 -11.2665 -10.4061 -10.3928 -10.3296 -10.2602 -10.1770 -10.1090 -10.0652 2.7170 3.5219 4.1091 4.3690 5.1171 5.4464 5.8341 6.2265 6.5280 7.3619 7.6419 7.8312 7.9452 8.5178 8.9676 9.0620 9.4989 9.8581 10.3623 10.6137 11.6068 13.0192 14.1983 14.8324 21.7979 22.2330 22.5519 22.9578 23.1832 23.3608 23.5912 24.5627 24.6459 24.8914 25.2661 25.6557 26.0084 26.4692 26.5405 26.8152 26.9639 27.3101 27.5923 27.8941 28.1565 28.4976 28.6477 29.5989 29.9181 30.4378 30.6324 30.9023 30.9306 31.2639 31.5416 31.8218 31.9700 32.0617 32.3506 32.5861 32.9301 33.1888 33.3323 33.6192 34.0008 34.1396 34.3845 34.8888 35.1554 36.0837 36.4038 36.5454 36.7363 36.9440 37.4689 38.9028 39.7931 40.4186 40.9737 41.5754 42.3811 45.0480 45.8492 46.2826 47.4424 47.4887 47.6794 47.8627 47.8967 47.9916 48.0702 48.0951 48.2054 48.2601 48.3834 48.4148 48.4752 48.5182 48.6218 48.6788 48.7225 48.8495 48.8903 49.0260 49.1847 49.3050 49.7338 49.9162 50.9105 51.6948 52.3290 52.5787 52.7938 53.4701 53.5982 53.9545 54.6326 55.7219 56.8464 60.7117 65.0554 65.7399 66.7200 67.2966 67.8527 68.3573 69.0401 69.4562 69.8029 70.1412 71.6526 72.5629 73.0252 74.1163 74.3155 74.6704 75.6060 75.7424 77.0759 80.7475 82.9104 87.9973 88.8918 89.0231 270.3131 687.3699 688.4248 690.6603 692.0283 694.2414 696.1333 696.6778 699.2257 890.3753 891.3522 899.1974 -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 0.711323 -0.401139 -0.400764 -0.396167 -0.820587 0.520706 0.523352 0.462946 0.469925 -0.937523 0.470974 -0.903886 0.473663 0.470568 0.478413 -0.911851 0.458249 -0.871335 0.471919 -0.897424 0.478247 0.474707 -0.882275 0.469825 0.466713 -0.907376 0.467973 0.460824 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 4.2887 9.4011 9.4008 9.3962 8.8206 0.4793 0.4766 0.5371 0.5301 8.9375 0.5290 8.9039 0.5263 0.5294 0.5216 8.9119 0.5418 8.8713 0.5281 8.8974 0.5218 0.5253 8.8823 0.5302 0.5333 8.9074 0.5320 0.5392 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 0.7113 -0.4011 -0.4008 -0.3962 -0.8206 0.5207 0.5234 0.4629 0.4699 -0.9375 0.4710 -0.9039 0.4737 0.4706 0.4784 -0.9119 0.4582 -0.8713 0.4719 -0.8974 0.4782 0.4747 -0.8823 0.4698 0.4667 -0.9074 0.4680 0.4608 3.6524 1.0026 1.0062 1.0036 1.8081 0.7517 0.7413 0.8107 0.7755 1.6369 0.8066 1.6675 0.7609 0.8036 0.7948 1.6402 0.7869 1.6845 0.7619 1.7021 0.7946 0.7601 1.6686 0.7639 0.7878 1.6443 0.8040 0.7737 3.6524 1.0026 1.0062 1.0036 1.8081 0.7517 0.7413 0.8107 0.7755 1.6369 0.8066 1.6675 0.7609 0.8036 0.7948 1.6402 0.7869 1.6845 0.7619 1.7021 0.7946 0.7601 1.6686 0.7639 0.7878 1.6443 0.8040 0.7737 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9129 0.9343 0.9422 0.7842 0.5124 0.4515 0.2328 0.2847 0.6634 0.1484 0.7442 0.6317 0.6521 0.1726 0.7602 0.6364 0.1511 0.1552 0.7554 0.1814 0.7631 0.6106 0.7578 0.1357 0.7658 0.7298 0.6678 0.7700 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 19 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011445620 -934.229680474571 -8.18951 7.54159 -0.64791 15.40865 -13.75080 1.65785 -3.24660 1.79909 -1.44751 2.29425 5.83151 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:.7695,-1.2599,.3947;2.1304,-1.0937,.122;.0159,-1.02,-.756;.5302,-2.5536,.8535;.3991,-.3021,1.48;.7687,.6519,1.3705;-.6574,-.2222,1.6654;1.5501,1.3278,-2.4091;-1.7962,-3.0465,1.2005;-2.0268,-.122,1.8498;-2.3312,.3822,1.05;1.2396,2.0757,1.2051;.9972,2.5473,2.0107;-2.3522,-1.0417,1.7086;.635,2.4308,.5086;.6206,1.4122,-2.7177;.233,.5523,-2.5196;-2.6955,-2.7222,1.3243;-3.0508,-2.6797,.4295;-.4743,2.7708,-.7331;-.068,2.3204,-1.5219;-.5686,3.6981,-.9752;3.1557,1.1238,-1.718;3.6294,.5784,-2.3535;2.9484,.5177,-.9972;-2.6982,1.2041,-.3841;-1.9516,1.8277,-.5067;-2.5546,.5313,-1.0586; 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 938.8241552248 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.001e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 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:.7695,-1.2599,.3947;2.1304,-1.0937,.122;.0159,-1.02,-.756;.5302,-2.5536,.8535;.3991,-.3021,1.48;.7687,.6519,1.3705;-.6574,-.2222,1.6654;1.5501,1.3278,-2.4091;-1.7962,-3.0465,1.2005;-2.0268,-.122,1.8498;-2.3312,.3822,1.05;1.2396,2.0757,1.2051;.9972,2.5473,2.0107;-2.3522,-1.0417,1.7086;.635,2.4308,.5086;.6206,1.4122,-2.7177;.233,.5523,-2.5196;-2.6955,-2.7222,1.3243;-3.0508,-2.6797,.4295;-.4743,2.7708,-.7331;-.068,2.3204,-1.5219;-.5686,3.6981,-.9752;3.1557,1.1238,-1.718;3.6294,.5784,-2.3535;2.9484,.5177,-.9972;-2.6982,1.2041,-.3841;-1.9516,1.8277,-.5067;-2.5546,.5313,-1.0586; 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 1995 GEPOL Volume 1271.3313 GEPOL Surface-area 942.6510 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31112728 938.82415522 -1873.13528251 -3165.59790026 1292.46261775 -0.07988541 -1862.82174917 928.51062189 2.00624711 56.000014646895 56.000014646895 112.000029293790 -59.249831432934 -5.081109230453 -64.330940663388 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 -681.7717 -681.6768 -681.6656 -530.9810 -530.5787 -530.5176 -530.4866 -530.4780 -530.3647 -530.2379 -530.2136 -192.2751 -35.7140 -34.4355 -34.3634 -31.3330 -30.7086 -30.6295 -30.4892 -30.3816 -30.1423 -29.8885 -29.8072 -17.6486 -17.1596 -16.4373 -16.2542 -16.1804 -16.1199 -16.0865 -16.0407 -15.9345 -15.8647 -15.3116 -15.0404 -13.5460 -13.3024 -13.0998 -12.9891 -12.7858 -12.6882 -12.5022 -12.4368 -12.2939 -12.1950 -11.9670 -11.7762 -11.5802 -11.2692 -10.4012 -10.3937 -10.3265 -10.2616 -10.1718 -10.1098 -10.0607 2.7169 3.5215 4.1117 4.3542 5.1187 5.4463 5.8299 6.2291 6.5244 7.3636 7.6323 7.8445 7.9332 8.5236 8.9724 9.0635 9.5166 9.8812 10.3661 10.5980 11.5804 13.0285 14.1715 14.8356 21.7992 22.2422 22.5423 22.9538 23.1679 23.3523 23.5819 24.5625 24.6499 24.8897 25.2628 25.6470 25.9962 26.4731 26.5468 26.8219 26.9479 27.3120 27.6023 27.8992 28.1258 28.5058 28.6463 29.5942 29.9217 30.4489 30.6224 30.9019 30.9502 31.2825 31.5440 31.8284 32.0003 32.0700 32.3763 32.5843 32.9216 33.1989 33.3451 33.6246 34.0195 34.1316 34.3836 34.8857 35.1815 36.0776 36.3948 36.5328 36.7337 36.9346 37.4656 38.8867 39.7157 40.2209 40.9677 41.5037 42.3960 45.0546 45.8417 46.2607 47.4474 47.4796 47.6712 47.8617 47.8990 47.9933 48.0775 48.1039 48.2121 48.2654 48.3876 48.4121 48.4751 48.5249 48.6236 48.6811 48.7265 48.8599 48.8937 49.0260 49.1805 49.3093 49.7229 49.9337 50.9113 51.6959 52.3373 52.5584 52.8043 53.4751 53.6241 53.9494 54.6329 55.7018 56.8602 60.6651 65.0501 65.7883 66.7226 67.3197 67.8973 68.3808 69.0325 69.4659 69.8137 70.1584 71.6746 72.5778 73.0366 74.1252 74.3330 74.7105 75.6770 75.8007 77.0340 80.6950 82.8902 88.0072 88.8860 89.0246 270.2997 687.3626 688.4070 690.7068 692.0276 694.2791 696.1940 696.6819 699.2056 890.3901 891.3430 899.2037 -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 0.710974 -0.401431 -0.400110 -0.395826 -0.820731 0.520556 0.523366 0.463612 0.469886 -0.937981 0.470722 -0.903995 0.473673 0.470387 0.478446 -0.911381 0.458549 -0.871032 0.471854 -0.898033 0.478714 0.474456 -0.882581 0.470000 0.466962 -0.907767 0.468008 0.460702 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 4.2890 9.4014 9.4001 9.3958 8.8207 0.4794 0.4766 0.5364 0.5301 8.9380 0.5293 8.9040 0.5263 0.5296 0.5216 8.9114 0.5415 8.8710 0.5281 8.8980 0.5213 0.5255 8.8826 0.5300 0.5330 8.9078 0.5320 0.5393 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 0.7110 -0.4014 -0.4001 -0.3958 -0.8207 0.5206 0.5234 0.4636 0.4699 -0.9380 0.4707 -0.9040 0.4737 0.4704 0.4784 -0.9114 0.4585 -0.8710 0.4719 -0.8980 0.4787 0.4745 -0.8826 0.4700 0.4670 -0.9078 0.4680 0.4607 3.6531 1.0025 1.0067 1.0039 1.8083 0.7520 0.7416 0.8101 0.7750 1.6362 0.8068 1.6674 0.7610 0.8037 0.7947 1.6410 0.7857 1.6846 0.7620 1.7014 0.7940 0.7603 1.6687 0.7638 0.7879 1.6438 0.8040 0.7739 3.6531 1.0025 1.0067 1.0039 1.8083 0.7520 0.7416 0.8101 0.7750 1.6362 0.8068 1.6674 0.7610 0.8037 0.7947 1.6410 0.7857 1.6846 0.7620 1.7014 0.7940 0.7603 1.6687 0.7638 0.7879 1.6438 0.8040 0.7739 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9115 0.9371 0.9438 0.7820 0.5129 0.4535 0.2327 0.2832 0.6617 0.1495 0.7452 0.6316 0.6529 0.1728 0.7603 0.6362 0.1503 0.1552 0.7567 0.1829 0.7632 0.6084 0.7581 0.1368 0.7657 0.7286 0.6667 0.7701 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 19 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011443049 -934.229698506933 -8.19894 7.56642 -0.63252 15.35349 -13.72146 1.63204 -3.34435 1.86587 -1.47849 2.29119 5.82374 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:.7728,-1.2572,.4011;2.1331,-1.0868,.1318;.0223,-1.0201,-.7513;.5358,-2.5502,.86;.398,-.2999,1.4853;.7692,.6534,1.3753;-.6571,-.2201,1.6659;1.5468,1.3313,-2.4078;-1.8039,-3.0534,1.2045;-2.0295,-.123,1.8434;-2.3314,.3788,1.0416;1.2482,2.0738,1.2026;1.0187,2.5512,2.0083;-2.3533,-1.0434,1.7046;.6398,2.4301,.5099;.6185,1.4214,-2.7187;.2275,.5604,-2.5329;-2.7017,-2.7246,1.3244;-3.0545,-2.6836,.4292;-.4742,2.7704,-.7271;-.0691,2.3239,-1.5193;-.5745,3.698,-.9662;3.1478,1.1201,-1.7192;3.6214,.5728,-2.3542;2.9382,.5148,-.9986;-2.6962,1.1995,-.3937;-1.9486,1.8238,-.5098;-2.547,.5276,-1.0669; 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 938.9195010172 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 2.003e-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 0.011 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:.7728,-1.2572,.4011;2.1331,-1.0868,.1318;.0223,-1.0201,-.7513;.5358,-2.5502,.86;.398,-.2999,1.4853;.7692,.6534,1.3753;-.6571,-.2201,1.6659;1.5468,1.3313,-2.4078;-1.8039,-3.0534,1.2045;-2.0295,-.123,1.8434;-2.3314,.3788,1.0416;1.2482,2.0738,1.2026;1.0187,2.5512,2.0083;-2.3533,-1.0434,1.7046;.6398,2.4301,.5099;.6185,1.4214,-2.7187;.2275,.5604,-2.5329;-2.7017,-2.7246,1.3244;-3.0545,-2.6836,.4292;-.4742,2.7704,-.7271;-.0691,2.3239,-1.5193;-.5745,3.698,-.9662;3.1478,1.1201,-1.7192;3.6214,.5728,-2.3542;2.9382,.5148,-.9986;-2.6962,1.1995,-.3937;-1.9486,1.8238,-.5098;-2.547,.5276,-1.0669; 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 1997 GEPOL Volume 1271.4583 GEPOL Surface-area 943.1272 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31113182 938.91950102 -1873.23063283 -3165.80576250 1292.57512967 -0.07998479 -1862.82959195 928.51846014 2.00623862 56.000012903840 56.000012903840 112.000025807681 -59.250959067306 -5.081268280185 -64.332227347492 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 -681.7778 -681.6679 -681.6593 -530.9900 -530.5786 -530.5110 -530.4915 -530.4715 -530.3527 -530.2307 -530.2116 -192.2687 -35.7209 -34.4415 -34.3627 -31.3409 -30.7066 -30.6317 -30.4898 -30.3825 -30.1405 -29.8862 -29.8037 -17.6498 -17.1749 -16.4382 -16.2568 -16.1800 -16.1213 -16.0909 -16.0406 -15.9340 -15.8699 -15.3139 -15.0458 -13.5452 -13.2998 -13.0993 -12.9868 -12.7861 -12.6889 -12.5008 -12.4342 -12.2904 -12.1927 -11.9682 -11.7745 -11.5777 -11.2712 -10.3996 -10.3943 -10.3260 -10.2616 -10.1682 -10.1069 -10.0589 2.7179 3.5214 4.1129 4.3490 5.1202 5.4505 5.8314 6.2314 6.5289 7.3648 7.6305 7.8491 7.9298 8.5313 8.9862 9.0729 9.5230 9.8888 10.3729 10.5947 11.5808 13.0446 14.1725 14.8567 21.8046 22.2505 22.5417 22.9522 23.1592 23.3471 23.5798 24.5624 24.6537 24.8893 25.2650 25.6448 25.9905 26.4792 26.5503 26.8243 26.9420 27.3122 27.6064 27.8997 28.1106 28.5112 28.6452 29.5873 29.9271 30.4507 30.6190 30.9070 30.9657 31.2976 31.5456 31.8333 32.0255 32.0720 32.3872 32.5854 32.9093 33.1924 33.3453 33.6257 34.0237 34.1308 34.3862 34.8887 35.1915 36.0830 36.3950 36.5285 36.7347 36.9394 37.4674 38.8788 39.6641 40.1046 40.9729 41.4702 42.4066 45.0693 45.8729 46.2643 47.4490 47.4783 47.6660 47.8598 47.9006 47.9953 48.0825 48.1094 48.2176 48.2694 48.3894 48.4100 48.4755 48.5303 48.6237 48.6829 48.7307 48.8728 48.9262 49.0264 49.1853 49.3188 49.7253 49.9564 50.9162 51.7078 52.3543 52.5549 52.8054 53.4770 53.6467 53.9541 54.6349 55.7026 56.8705 60.6722 65.0535 65.8212 66.7407 67.3596 67.9275 68.4127 69.0427 69.4795 69.8236 70.1769 71.6929 72.6000 73.0370 74.1298 74.3697 74.7427 75.6950 75.8028 77.0312 80.7147 82.9112 88.0257 88.9213 89.0470 270.3276 687.3661 688.3946 690.7333 692.0305 694.3111 696.2094 696.6905 699.1974 890.4190 891.3563 899.2254 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 0.709173 -0.401032 -0.399594 -0.395071 -0.820678 0.520613 0.523522 0.463854 0.469943 -0.938332 0.470543 -0.903921 0.473630 0.470298 0.478481 -0.911308 0.458509 -0.870897 0.471881 -0.897884 0.478829 0.474375 -0.882809 0.470123 0.467135 -0.908006 0.467995 0.460626 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 4.2908 9.4010 9.3996 9.3951 8.8207 0.4794 0.4765 0.5361 0.5301 8.9383 0.5295 8.9039 0.5264 0.5297 0.5215 8.9113 0.5415 8.8709 0.5281 8.8979 0.5212 0.5256 8.8828 0.5299 0.5329 8.9080 0.5320 0.5394 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 0.7092 -0.4010 -0.3996 -0.3951 -0.8207 0.5206 0.5235 0.4639 0.4699 -0.9383 0.4705 -0.9039 0.4736 0.4703 0.4785 -0.9113 0.4585 -0.8709 0.4719 -0.8979 0.4788 0.4744 -0.8828 0.4701 0.4671 -0.9080 0.4680 0.4606 3.6555 1.0030 1.0071 1.0046 1.8082 0.7520 0.7417 0.8099 0.7746 1.6355 0.8070 1.6675 0.7610 0.8038 0.7946 1.6410 0.7853 1.6846 0.7620 1.7018 0.7938 0.7603 1.6688 0.7637 0.7880 1.6435 0.8041 0.7740 3.6555 1.0030 1.0071 1.0046 1.8082 0.7520 0.7417 0.8099 0.7746 1.6355 0.8070 1.6675 0.7610 0.8038 0.7946 1.6410 0.7853 1.6846 0.7620 1.7018 0.7938 0.7603 1.6688 0.7637 0.7880 1.6435 0.8041 0.7740 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9112 0.9388 0.9457 0.7813 0.5128 0.4546 0.2328 0.2822 0.6607 0.1502 0.7458 0.6318 0.6532 0.1728 0.7603 0.6361 0.1501 0.1553 0.7576 0.1830 0.7631 0.6080 0.7581 0.1373 0.7656 0.7278 0.6663 0.7701 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 19 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011440174 -934.229723355999 -8.23242 7.60700 -0.62542 15.32328 -13.70074 1.62254 -3.40233 1.91606 -1.48627 2.28754 5.81445 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:.7773,-1.2587,.399;2.1368,-1.0871,.1332;.0302,-1.0242,-.7564;.5386,-2.5505,.8578;.3985,-.3012,1.4796;.7685,.6527,1.3697;-.6557,-.222,1.6612;1.5479,1.3308,-2.4082;-1.8043,-3.0494,1.2055;-2.0262,-.1237,1.8408;-2.3306,.3805,1.0423;1.2429,2.0738,1.2049;1.006,2.5439,2.0112;-2.3524,-1.0435,1.7046;.6382,2.4304,.5094;.6193,1.4134,-2.7191;.2325,.5538,-2.5246;-2.7025,-2.7236,1.3272;-3.0565,-2.6785,.4331;-.4757,2.775,-.7271;-.0731,2.3274,-1.5185;-.5718,3.7031,-.965;3.1492,1.1204,-1.7181;3.619,.5728,-2.3562;2.9401,.5134,-.9988;-2.6989,1.2032,-.3922;-1.9525,1.8281,-.5114;-2.5477,.5286,-1.0617; 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 938.8995118555 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 0.014 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:.7773,-1.2587,.399;2.1368,-1.0871,.1332;.0302,-1.0242,-.7564;.5386,-2.5505,.8578;.3985,-.3012,1.4796;.7685,.6527,1.3697;-.6557,-.222,1.6612;1.5479,1.3308,-2.4082;-1.8043,-3.0494,1.2055;-2.0262,-.1237,1.8408;-2.3306,.3805,1.0423;1.2429,2.0738,1.2049;1.006,2.5439,2.0112;-2.3524,-1.0435,1.7046;.6382,2.4304,.5094;.6193,1.4134,-2.7191;.2325,.5538,-2.5246;-2.7025,-2.7236,1.3272;-3.0565,-2.6785,.4331;-.4757,2.775,-.7271;-.0731,2.3274,-1.5185;-.5718,3.7031,-.965;3.1492,1.1204,-1.7181;3.619,.5728,-2.3562;2.9401,.5134,-.9988;-2.6989,1.2032,-.3922;-1.9525,1.8281,-.5114;-2.5477,.5286,-1.0617; 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 1994 GEPOL Volume 1270.8001 GEPOL Surface-area 942.6689 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31116995 938.89951186 -1873.21068181 -3165.73962688 1292.52894508 -0.08008367 -1862.85055073 928.53938078 2.00621599 56.000006421505 56.000006421505 112.000012843010 -59.253452760250 -5.081439291036 -64.334892051286 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 -681.7798 -681.6616 -681.6579 -530.9801 -530.5778 -530.5167 -530.4910 -530.4885 -530.3516 -530.2207 -530.2125 -192.2555 -35.7273 -34.4484 -34.3596 -31.3478 -30.7125 -30.6375 -30.4935 -30.3896 -30.1435 -29.8926 -29.8129 -17.6579 -17.1802 -16.4528 -16.2664 -16.1822 -16.1312 -16.1000 -16.0485 -15.9378 -15.8733 -15.3161 -15.0509 -13.5447 -13.2967 -13.0965 -12.9899 -12.7847 -12.6892 -12.5032 -12.4370 -12.2928 -12.1917 -11.9702 -11.7792 -11.5757 -11.2686 -10.4034 -10.3982 -10.3300 -10.2594 -10.1722 -10.1071 -10.0605 2.7190 3.5222 4.1118 4.3594 5.1203 5.4576 5.8389 6.2320 6.5399 7.3634 7.6407 7.8409 7.9394 8.5333 8.9996 9.0830 9.5113 9.8731 10.3812 10.6137 11.6129 13.0537 14.2069 14.8820 21.8089 22.2511 22.5494 22.9519 23.1628 23.3485 23.5884 24.5642 24.6580 24.8946 25.2718 25.6528 25.9949 26.4775 26.5496 26.8228 26.9521 27.3073 27.6002 27.8925 28.1261 28.5037 28.6466 29.5838 29.9281 30.4454 30.6213 30.9124 30.9684 31.2890 31.5485 31.8296 32.0219 32.0673 32.3662 32.5871 32.9064 33.1842 33.3334 33.6208 34.0078 34.1381 34.3912 34.8926 35.1753 36.0927 36.4057 36.5433 36.7348 36.9548 37.4753 38.8917 39.6713 40.1939 40.9855 41.4971 42.4108 45.0886 45.9149 46.2870 47.4459 47.4850 47.6686 47.8565 47.8975 47.9952 48.0813 48.1032 48.2139 48.2658 48.3886 48.4091 48.4717 48.5272 48.6231 48.6801 48.7292 48.8756 48.9590 49.0296 49.1948 49.3233 49.7432 49.9605 50.9205 51.7190 52.3670 52.5752 52.7887 53.4721 53.6465 53.9653 54.6399 55.7266 56.8757 60.7345 65.0614 65.8169 66.7694 67.3912 67.9258 68.4256 69.0623 69.4913 69.8247 70.1821 71.7032 72.6170 73.0319 74.1323 74.3775 74.7461 75.6188 75.7724 77.0826 80.8080 82.9659 88.0437 88.9705 89.0744 270.3825 687.3763 688.4006 690.7125 692.0346 694.3023 696.1478 696.6994 699.2213 890.4361 891.3860 899.2510 -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 0.707446 -0.400105 -0.399940 -0.394540 -0.820026 0.520751 0.523725 0.463519 0.469978 -0.938560 0.470567 -0.903952 0.473800 0.470371 0.478612 -0.911960 0.458189 -0.870827 0.471915 -0.897410 0.478546 0.474747 -0.882838 0.470044 0.467174 -0.907816 0.467951 0.460639 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 4.2926 9.4001 9.3999 9.3945 8.8200 0.4792 0.4763 0.5365 0.5300 8.9386 0.5294 8.9040 0.5262 0.5296 0.5214 8.9120 0.5418 8.8708 0.5281 8.8974 0.5215 0.5253 8.8828 0.5300 0.5328 8.9078 0.5320 0.5394 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 0.7074 -0.4001 -0.3999 -0.3945 -0.8200 0.5208 0.5237 0.4635 0.4700 -0.9386 0.4706 -0.9040 0.4738 0.4704 0.4786 -0.9120 0.4582 -0.8708 0.4719 -0.8974 0.4785 0.4747 -0.8828 0.4700 0.4672 -0.9078 0.4680 0.4606 3.6576 1.0041 1.0065 1.0051 1.8087 0.7517 0.7416 0.8103 0.7745 1.6349 0.8070 1.6676 0.7609 0.8038 0.7945 1.6398 0.7859 1.6848 0.7619 1.7024 0.7943 0.7600 1.6687 0.7637 0.7880 1.6437 0.8041 0.7739 3.6576 1.0041 1.0065 1.0051 1.8087 0.7517 0.7416 0.8103 0.7745 1.6349 0.8070 1.6676 0.7609 0.8038 0.7945 1.6398 0.7859 1.6848 0.7619 1.7024 0.7943 0.7600 1.6687 0.7637 0.7880 1.6437 0.8041 0.7739 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9124 0.9378 0.9465 0.7826 0.5123 0.4545 0.2331 0.2820 0.6613 0.1501 0.7459 0.6320 0.6528 0.1727 0.7601 0.6362 0.1504 0.1551 0.7574 0.1815 0.7631 0.6100 0.7578 0.1367 0.7656 0.7278 0.6669 0.7701 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 19 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011439208 -934.229737545461 -8.27579 7.63711 -0.63868 15.34031 -13.70797 1.63234 -3.37947 1.91096 -1.46851 2.28669 5.81231 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:.7803,-1.2579,.4031;2.1394,-1.0829,.1376;.0329,-1.0257,-.7525;.5447,-2.5497,.8628;.399,-.3,1.4827;.7695,.6538,1.3725;-.655,-.2216,1.6615;1.546,1.3321,-2.4091;-1.8098,-3.055,1.2085;-2.0281,-.1243,1.8372;-2.3308,.3785,1.0373;1.2474,2.0728,1.2032;1.0185,2.5461,2.0102;-2.3534,-1.0445,1.7017;.6402,2.4307,.5106;.6175,1.4196,-2.7197;.2279,.5598,-2.5311;-2.7068,-2.7247,1.3281;-3.0599,-2.6817,.4333;-.4761,2.7759,-.7236;-.0727,2.3305,-1.5157;-.5747,3.7041,-.96;3.1445,1.118,-1.7187;3.6135,.5696,-2.3565;2.9346,.5113,-.9993;-2.697,1.2004,-.3986;-1.9512,1.8266,-.5142;-2.5429,.5271,-1.0691; 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 938.7933689310 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.996e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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:.7803,-1.2579,.4031;2.1394,-1.0829,.1376;.0329,-1.0257,-.7525;.5447,-2.5497,.8628;.399,-.3,1.4827;.7695,.6538,1.3725;-.655,-.2216,1.6615;1.546,1.3321,-2.4091;-1.8098,-3.055,1.2085;-2.0281,-.1243,1.8372;-2.3308,.3785,1.0373;1.2474,2.0728,1.2032;1.0185,2.5461,2.0102;-2.3534,-1.0445,1.7017;.6402,2.4307,.5106;.6175,1.4196,-2.7197;.2279,.5598,-2.5311;-2.7068,-2.7247,1.3281;-3.0599,-2.6817,.4333;-.4761,2.7759,-.7236;-.0727,2.3305,-1.5157;-.5747,3.7041,-.96;3.1445,1.118,-1.7187;3.6135,.5696,-2.3565;2.9346,.5113,-.9993;-2.697,1.2004,-.3986;-1.9512,1.8266,-.5142;-2.5429,.5271,-1.0691; 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 1995 GEPOL Volume 1271.0190 GEPOL Surface-area 943.1891 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31113048 938.79336893 -1873.10449941 -3165.54279235 1292.43829294 -0.08016643 -1862.84493388 928.53380340 2.00622199 56.000004991520 56.000004991520 112.000009983041 -59.253080276476 -5.081417839984 -64.334498116459 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 -681.7815 -681.6567 -681.6534 -530.9821 -530.5773 -530.5126 -530.4924 -530.4839 -530.3439 -530.2148 -530.2103 -192.2530 -35.7263 -34.4489 -34.3565 -31.3466 -30.7105 -30.6347 -30.4942 -30.3863 -30.1398 -29.8887 -29.8089 -17.6550 -17.1837 -16.4542 -16.2624 -16.1824 -16.1303 -16.0988 -16.0440 -15.9349 -15.8721 -15.3145 -15.0506 -13.5433 -13.2940 -13.0953 -12.9863 -12.7839 -12.6890 -12.5005 -12.4336 -12.2896 -12.1896 -11.9699 -11.7775 -11.5740 -11.2664 -10.4017 -10.3976 -10.3284 -10.2590 -10.1696 -10.1045 -10.0582 2.7191 3.5211 4.1125 4.3540 5.1194 5.4603 5.8357 6.2329 6.5389 7.3620 7.6355 7.8436 7.9381 8.5366 9.0016 9.0859 9.5161 9.8794 10.3816 10.6088 11.6083 13.0571 14.2008 14.8843 21.8134 22.2597 22.5491 22.9496 23.1589 23.3456 23.5861 24.5622 24.6601 24.8966 25.2711 25.6508 25.9959 26.4789 26.5497 26.8235 26.9495 27.3074 27.6036 27.8940 28.1161 28.5046 28.6474 29.5831 29.9332 30.4479 30.6220 30.9144 30.9755 31.2967 31.5503 31.8275 32.0369 32.0683 32.3743 32.5873 32.9008 33.1838 33.3359 33.6232 34.0112 34.1344 34.3911 34.8909 35.1801 36.0917 36.4018 36.5399 36.7328 36.9498 37.4733 38.8801 39.6246 40.1220 40.9869 41.4711 42.4203 45.0946 45.9124 46.2789 47.4445 47.4849 47.6677 47.8562 47.9004 47.9962 48.0853 48.1077 48.2178 48.2680 48.3895 48.4077 48.4724 48.5298 48.6240 48.6836 48.7316 48.8787 48.9610 49.0286 49.1960 49.3292 49.7407 49.9700 50.9245 51.7233 52.3719 52.5704 52.7909 53.4703 53.6544 53.9649 54.6408 55.7188 56.8820 60.7243 65.0492 65.8483 66.7641 67.4020 67.9314 68.4369 69.0589 69.4952 69.8277 70.1908 71.7130 72.6123 73.0438 74.1306 74.3920 74.7578 75.6282 75.7772 77.0765 80.7907 82.9595 88.0445 88.9689 89.0762 270.3809 687.3783 688.3871 690.7295 692.0368 694.3141 696.1588 696.7022 699.2123 890.4393 891.3852 899.2532 -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 0.707322 -0.400144 -0.400006 -0.394357 -0.820120 0.520805 0.523759 0.463608 0.470046 -0.938747 0.470430 -0.903828 0.473841 0.470299 0.478627 -0.911856 0.458110 -0.870635 0.471969 -0.897281 0.478519 0.474737 -0.883049 0.470034 0.467269 -0.907893 0.467917 0.460625 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 4.2927 9.4001 9.4000 9.3944 8.8201 0.4792 0.4762 0.5364 0.5300 8.9387 0.5296 8.9038 0.5262 0.5297 0.5214 8.9119 0.5419 8.8706 0.5280 8.8973 0.5215 0.5253 8.8830 0.5300 0.5327 8.9079 0.5321 0.5394 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 0.7073 -0.4001 -0.4000 -0.3944 -0.8201 0.5208 0.5238 0.4636 0.4700 -0.9387 0.4704 -0.9038 0.4738 0.4703 0.4786 -0.9119 0.4581 -0.8706 0.4720 -0.8973 0.4785 0.4747 -0.8830 0.4700 0.4673 -0.9079 0.4679 0.4606 3.6579 1.0042 1.0063 1.0052 1.8086 0.7517 0.7417 0.8102 0.7742 1.6346 0.8072 1.6678 0.7608 0.8039 0.7945 1.6398 0.7857 1.6850 0.7619 1.7026 0.7943 0.7600 1.6686 0.7638 0.7881 1.6435 0.8041 0.7739 3.6579 1.0042 1.0063 1.0052 1.8086 0.7517 0.7417 0.8102 0.7742 1.6346 0.8072 1.6678 0.7608 0.8039 0.7945 1.6398 0.7857 1.6850 0.7619 1.7026 0.7943 0.7600 1.6686 0.7638 0.7881 1.6435 0.8041 0.7739 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9118 0.9383 0.9475 0.7822 0.5121 0.4552 0.2332 0.2815 0.6609 0.1503 0.7464 0.6322 0.6529 0.1726 0.7600 0.6362 0.1504 0.1551 0.7579 0.1814 0.7630 0.6101 0.7578 0.1369 0.7656 0.7272 0.6668 0.7701 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 13 17 14 19 15 16 15 20 17 18 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011433839 -934.229746529564 -8.30393 7.66649 -0.63744 15.32826 -13.70214 1.62612 -3.41713 1.94413 -1.47300 2.28481 5.80751 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:.7803,-1.2579,.4031;2.1394,-1.0829,.1376;.0329,-1.0257,-.7525;.5447,-2.5497,.8628;.399,-.3,1.4827;.7695,.6538,1.3725;-.655,-.2216,1.6615;1.546,1.3321,-2.4091;-1.8098,-3.055,1.2085;-2.0281,-.1243,1.8372;-2.3308,.3785,1.0373;1.2474,2.0728,1.2032;1.0185,2.5461,2.0102;-2.3534,-1.0445,1.7017;.6402,2.4307,.5106;.6175,1.4196,-2.7197;.2279,.5598,-2.5311;-2.7068,-2.7247,1.3281;-3.0599,-2.6817,.4333;-.4761,2.7759,-.7236;-.0727,2.3305,-1.5157;-.5747,3.7041,-.96;3.1445,1.118,-1.7187;3.6135,.5696,-2.3565;2.9346,.5113,-.9993;-2.697,1.2004,-.3986;-1.9512,1.8266,-.5142;-2.5429,.5271,-1.0691; 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 938.7933689310 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.996e-02 Time for diagonalization 0.014 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:.7803,-1.2579,.4031;2.1394,-1.0829,.1376;.0329,-1.0257,-.7525;.5447,-2.5497,.8628;.399,-.3,1.4827;.7695,.6538,1.3725;-.655,-.2216,1.6615;1.546,1.3321,-2.4091;-1.8098,-3.055,1.2085;-2.0281,-.1243,1.8372;-2.3308,.3785,1.0373;1.2474,2.0728,1.2032;1.0185,2.5461,2.0102;-2.3534,-1.0445,1.7017;.6402,2.4307,.5106;.6175,1.4196,-2.7197;.2279,.5598,-2.5311;-2.7068,-2.7247,1.3281;-3.0599,-2.6817,.4333;-.4761,2.7759,-.7236;-.0727,2.3305,-1.5157;-.5747,3.7041,-.96;3.1445,1.118,-1.7187;3.6135,.5696,-2.3565;2.9346,.5113,-.9993;-2.697,1.2004,-.3986;-1.9512,1.8266,-.5142;-2.5429,.5271,-1.0691; 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 1995 GEPOL Volume 1271.0190 GEPOL Surface-area 943.1891 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31115512 938.79336893 -1873.10452405 -3165.54424010 1292.43971604 -0.08016670 -1862.84646684 928.53531172 2.00622038 56.000004993100 56.000004993100 112.000009986200 -59.253124132867 -5.081419236633 -64.334543369500 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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