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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0337,.3671,.3877;-.0721,1.0046,.9502;2.0107,1.3135,.092;1.5279,-.5996,1.2535;.6614,-.3202,-.8969;.237,-1.2829,-.8048;.0898,.2335,-1.5488;1.1959,3.476,-2.7842;-1.4408,-.1175,2.9031;-2.0636,-1.824,1.6407;-.7383,1.0728,-2.4837;-.3205,1.9622,-2.3933;-.3345,-2.573,-.7163;.2813,-3.1299,-.2161;-1.6003,1.155,-2.0606;-1.1424,-2.4865,-.1311;-1.3532,-1.0636,3.0737;-.4072,-1.2258,2.9976;.5621,3.4039,-2.0641;1.0879,3.0905,-1.3177;-2.4296,-2.2366,.8322;-2.7553,-3.096,1.1192; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.2127410890 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 2.021e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0337,.3671,.3877;-.0721,1.0046,.9502;2.0107,1.3135,.092;1.5279,-.5996,1.2535;.6614,-.3202,-.8969;.237,-1.2829,-.8048;.0898,.2335,-1.5488;1.1959,3.476,-2.7842;-1.4408,-.1175,2.9031;-2.0636,-1.824,1.6407;-.7383,1.0728,-2.4837;-.3205,1.9622,-2.3933;-.3345,-2.573,-.7163;.2813,-3.1299,-.2161;-1.6003,1.155,-2.0606;-1.1424,-2.4865,-.1311;-1.3532,-1.0636,3.0737;-.4072,-1.2258,2.9976;.5621,3.4039,-2.0641;1.0879,3.0905,-1.3177;-2.4296,-2.2366,.8322;-2.7553,-3.096,1.1192; 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 1593 GEPOL Volume 1062.5028 GEPOL Surface-area 802.0627 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -781.72350521 660.21274109 -1441.93624630 -2399.81792517 957.88167887 -0.06601151 -1558.63854692 776.91504172 2.00618918 46.000004221221 46.000004221221 92.000008442442 -49.231734293863 -4.183762431744 -53.415496725608 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6138 -681.5929 -681.5447 -531.0151 -530.6135 -530.6133 -530.5654 -530.5492 -530.2705 -192.1858 -35.6322 -34.3501 -34.2628 -31.3814 -30.7569 -30.6154 -30.4336 -30.1966 -29.9570 -17.6085 -17.2770 -16.3307 -16.2904 -16.1808 -16.1254 -16.0467 -15.9559 -15.2386 -14.9918 -13.4956 -13.1115 -12.9726 -12.9269 -12.7082 -12.4560 -12.2927 -12.2027 -11.9727 -11.8644 -11.4812 -11.2431 -10.5006 -10.4097 -10.3525 -10.3125 -10.1553 3.0864 3.4705 4.3650 4.8312 5.0340 5.8105 6.0235 7.0707 7.2876 7.6417 8.2720 8.6626 8.7242 9.3993 10.0602 10.7543 11.4680 13.0155 14.2104 15.0366 21.8540 22.4873 22.8344 23.0795 23.7383 24.0174 24.3950 25.1470 25.2831 25.5053 25.8346 26.4253 26.8404 26.9747 27.2207 27.8717 28.5322 28.9237 29.7058 29.8134 30.1203 30.9131 30.9963 31.3347 31.7860 31.9253 32.2178 32.2407 32.3500 32.7391 32.9768 33.4377 33.6942 33.7732 34.1976 34.7065 34.9760 35.7996 36.4138 36.7993 36.9409 37.3181 38.3207 38.6002 39.7827 40.9885 41.4562 45.0327 45.9337 46.0326 47.0279 47.4872 47.6871 47.7532 47.9955 48.0811 48.1263 48.2074 48.3651 48.3832 48.4603 48.6107 48.6841 48.8306 49.1171 49.1845 49.2014 49.3382 49.9748 51.6920 51.9747 52.2205 52.6602 53.2351 54.1138 55.9326 56.8684 60.3784 65.0185 65.0962 66.7084 67.1654 68.3295 68.6206 69.1571 69.8118 70.1155 72.5114 72.7495 74.2935 74.4093 75.5825 77.1336 80.7997 82.5304 87.8550 88.9091 89.0720 270.1658 687.0690 687.9686 691.8369 694.3620 695.9864 698.8516 890.5663 891.5023 899.2699 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699566 -0.402993 -0.398149 -0.398064 -0.823615 0.530623 0.521156 0.474188 0.469548 0.466987 -0.899697 0.475092 -0.906441 0.475929 0.474339 0.481974 -0.870272 0.470804 -0.872219 0.471894 -0.906836 0.466187 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3004 9.4030 9.3981 9.3981 8.8236 0.4694 0.4788 0.5258 0.5305 0.5330 8.8997 0.5249 8.9064 0.5241 0.5257 0.5180 8.8703 0.5292 8.8722 0.5281 8.9068 0.5338 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6996 -0.4030 -0.3981 -0.3981 -0.8236 0.5306 0.5212 0.4742 0.4695 0.4670 -0.8997 0.4751 -0.9064 0.4759 0.4743 0.4820 -0.8703 0.4708 -0.8722 0.4719 -0.9068 0.4662 3.6763 1.0001 1.0012 1.0001 1.8055 0.7351 0.7506 0.7597 0.7692 0.8061 1.6737 0.7984 1.6676 0.7598 0.7603 0.7942 1.6842 0.7687 1.6842 0.7723 1.6464 0.7672 3.6763 1.0001 1.0012 1.0001 1.8055 0.7351 0.7506 0.7597 0.7692 0.8061 1.6737 0.7984 1.6676 0.7598 0.7603 0.7942 1.6842 0.7687 1.6842 0.7723 1.6464 0.7672 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9490 0.9432 0.9501 0.7591 0.4747 0.5155 0.2557 0.2295 0.7615 0.7576 0.1446 0.6611 0.6410 0.7595 0.1572 0.7567 0.6058 0.1864 0.7551 0.7437 0.7682 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007741630 -781.662784491821 -10.99647 10.08110 -0.91537 -5.20095 4.34036 -0.86058 -5.29353 5.08708 -0.20645 1.27323 3.23630 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0362,.3714,.3872;-.071,1.0067,.9465;2.0129,1.3208,.0966;1.5316,-.5934,1.2547;.662,-.3186,-.8937;.2393,-1.2814,-.8002;.0868,.2341,-1.5433;1.2009,3.474,-2.7866;-1.436,-.1239,2.8913;-2.0695,-1.8298,1.6496;-.7373,1.0725,-2.482;-.3232,1.9642,-2.3925;-.3389,-2.5721,-.7096;.2743,-3.1285,-.2141;-1.6042,1.1568,-2.069;-1.1455,-2.4852,-.1251;-1.3507,-1.066,3.072;-.4068,-1.2331,2.9783;.5654,3.4,-2.0669;1.0927,3.1001,-1.3177;-2.434,-2.2413,.837;-2.755,-3.1034,1.1198; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.2276496631 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 2.029e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0362,.3714,.3872;-.071,1.0067,.9465;2.0129,1.3208,.0966;1.5316,-.5934,1.2547;.662,-.3186,-.8937;.2393,-1.2814,-.8002;.0868,.2341,-1.5433;1.2009,3.474,-2.7866;-1.436,-.1239,2.8913;-2.0695,-1.8298,1.6496;-.7373,1.0725,-2.482;-.3232,1.9642,-2.3925;-.3389,-2.5721,-.7096;.2743,-3.1285,-.2141;-1.6042,1.1568,-2.069;-1.1455,-2.4852,-.1251;-1.3507,-1.066,3.072;-.4068,-1.2331,2.9783;.5654,3.4,-2.0669;1.0927,3.1001,-1.3177;-2.434,-2.2413,.837;-2.755,-3.1034,1.1198; 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 1592 GEPOL Volume 1062.0964 GEPOL Surface-area 801.4786 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72375182 660.22764966 -1441.95140149 -2399.83445504 957.88305355 -0.06594134 -1558.65079407 776.92704225 2.00617395 46.000008788781 46.000008788781 92.000017577562 -49.233188940077 -4.183925695793 -53.417114635871 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6115 -681.5934 -681.5433 -531.0292 -530.6102 -530.5860 -530.5640 -530.5514 -530.2739 -192.1822 -35.6342 -34.3458 -34.2647 -31.3932 -30.7602 -30.6256 -30.4486 -30.1966 -29.9584 -17.6157 -17.2866 -16.3544 -16.2822 -16.1831 -16.1311 -16.0398 -15.9609 -15.2432 -14.9903 -13.5017 -13.1181 -12.9763 -12.9282 -12.7100 -12.4549 -12.2897 -12.2074 -11.9741 -11.8642 -11.4793 -11.2428 -10.5062 -10.4111 -10.3566 -10.3139 -10.1508 3.0906 3.4735 4.3926 4.8310 5.0442 5.8096 6.0371 7.0721 7.2942 7.6574 8.2775 8.6571 8.7209 9.4139 10.0676 10.7361 11.4912 13.0102 14.2037 15.0480 21.8525 22.4987 22.8371 23.0885 23.7450 24.0199 24.3868 25.1429 25.2793 25.5028 25.8516 26.4421 26.8568 26.9845 27.2255 27.8782 28.5473 28.9160 29.6924 29.8141 30.1001 30.9364 30.9974 31.3469 31.7707 31.9274 32.2257 32.2571 32.3492 32.7312 32.9741 33.4457 33.6957 33.7633 34.1838 34.7056 34.9675 35.8178 36.4241 36.8138 36.9407 37.3339 38.3807 38.6051 39.7538 40.9755 41.4353 45.0494 45.9409 46.0718 47.0466 47.4778 47.6759 47.7555 47.9906 48.0793 48.1258 48.2088 48.3621 48.3766 48.4643 48.6160 48.6857 48.8423 49.1213 49.1758 49.2092 49.3191 49.9574 51.6953 51.9653 52.2252 52.6617 53.2392 54.0728 55.9060 56.8730 60.4288 65.0183 65.1101 66.6765 67.1973 68.3878 68.6829 69.2400 69.8234 70.1365 72.5449 72.7598 74.2653 74.4004 75.6417 77.1490 80.7581 82.5557 87.8538 88.9244 89.0672 270.1845 687.0965 687.9701 691.8452 694.3488 696.0035 698.8270 890.5715 891.5028 899.2743 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.698760 -0.402243 -0.398650 -0.398290 -0.822695 0.530777 0.521573 0.474254 0.469543 0.466909 -0.899964 0.475409 -0.906490 0.475585 0.474263 0.481757 -0.870054 0.470870 -0.871990 0.471924 -0.907330 0.466081 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3012 9.4022 9.3986 9.3983 8.8227 0.4692 0.4784 0.5257 0.5305 0.5331 8.9000 0.5246 8.9065 0.5244 0.5257 0.5182 8.8701 0.5291 8.8720 0.5281 8.9073 0.5339 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6988 -0.4022 -0.3986 -0.3983 -0.8227 0.5308 0.5216 0.4743 0.4695 0.4669 -0.9000 0.4754 -0.9065 0.4756 0.4743 0.4818 -0.8701 0.4709 -0.8720 0.4719 -0.9073 0.4661 3.6774 1.0008 1.0008 0.9996 1.8069 0.7352 0.7501 0.7596 0.7693 0.8060 1.6734 0.7979 1.6674 0.7600 0.7603 0.7947 1.6849 0.7688 1.6845 0.7721 1.6458 0.7673 3.6774 1.0008 1.0008 0.9996 1.8069 0.7352 0.7501 0.7596 0.7693 0.8060 1.6734 0.7979 1.6674 0.7600 0.7603 0.7947 1.6849 0.7688 1.6845 0.7721 1.6458 0.7673 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9497 0.9430 0.9494 0.7603 0.4754 0.5151 0.2549 0.2295 0.7615 0.7574 0.1455 0.6602 0.6407 0.7596 0.1570 0.7570 0.6061 0.1866 0.7548 0.7440 0.7682 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007741681 -781.662987908276 -11.01819 10.09983 -0.91835 -5.23732 4.38270 -0.85462 -5.31708 5.07701 -0.24007 1.27725 3.24652 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0386,.3784,.3889;-.068,1.0168,.9431;2.0183,1.3265,.1005;1.5337,-.5845,1.2594;.6629,-.3147,-.8881;.2369,-1.2741,-.7913;.0874,.2379,-1.5379;1.2072,3.4703,-2.7913;-1.4278,-.1341,2.8697;-2.08,-1.8401,1.6611;-.7357,1.0721,-2.4791;-.3208,1.9644,-2.3914;-.345,-2.5688,-.6981;.2662,-3.127,-.2069;-1.6078,1.1624,-2.0776;-1.1523,-2.4831,-.1166;-1.3446,-1.073,3.0626;-.4038,-1.2462,2.9464;.5687,3.3978,-2.0733;1.0958,3.1122,-1.3191;-2.4443,-2.2512,.8461;-2.7553,-3.1182,1.125; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.2111060543 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 2.035e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0386,.3784,.3889;-.068,1.0168,.9431;2.0183,1.3265,.1005;1.5337,-.5845,1.2594;.6629,-.3147,-.8881;.2369,-1.2741,-.7913;.0874,.2379,-1.5379;1.2072,3.4703,-2.7913;-1.4278,-.1341,2.8697;-2.08,-1.8401,1.6611;-.7357,1.0721,-2.4791;-.3208,1.9644,-2.3914;-.345,-2.5688,-.6981;.2662,-3.127,-.2069;-1.6078,1.1624,-2.0776;-1.1523,-2.4831,-.1166;-1.3446,-1.073,3.0626;-.4038,-1.2462,2.9464;.5687,3.3978,-2.0733;1.0958,3.1122,-1.3191;-2.4443,-2.2512,.8461;-2.7553,-3.1182,1.125; 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 1587 GEPOL Volume 1061.5099 GEPOL Surface-area 800.5032 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72391363 660.21110605 -1441.93501968 -2399.77832505 957.84330537 -0.06593362 -1558.65782668 776.93391305 2.00616526 46.000014658284 46.000014658284 92.000029316568 -49.234066879175 -4.184051058463 -53.418117937638 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6118 -681.5883 -681.5493 -531.0457 -530.6136 -530.5710 -530.5639 -530.5638 -530.2645 -192.1816 -35.6363 -34.3422 -34.2685 -31.4065 -30.7608 -30.6358 -30.4581 -30.1957 -29.9507 -17.6261 -17.2995 -16.3701 -16.2733 -16.1858 -16.1330 -16.0284 -15.9676 -15.2485 -14.9885 -13.5063 -13.1240 -12.9832 -12.9286 -12.7127 -12.4513 -12.2882 -12.2102 -11.9774 -11.8621 -11.4795 -11.2478 -10.5101 -10.4142 -10.3615 -10.3172 -10.1391 3.0892 3.4726 4.4146 4.8279 5.0502 5.8061 6.0449 7.0703 7.2967 7.6713 8.2933 8.6658 8.7099 9.4310 10.0758 10.7145 11.5113 13.0155 14.1968 15.0562 21.8617 22.5070 22.8291 23.1006 23.7498 24.0136 24.3771 25.1320 25.2669 25.5024 25.8607 26.4540 26.8632 26.9866 27.2286 27.8919 28.5631 28.9165 29.6780 29.8139 30.0767 30.9692 30.9890 31.3732 31.7522 31.9362 32.2339 32.2758 32.3508 32.7235 32.9786 33.4551 33.6832 33.7590 34.1746 34.7018 34.9536 35.8411 36.4364 36.8266 36.9218 37.3547 38.4662 38.6072 39.7114 40.9747 41.4173 45.0604 45.9312 46.1052 47.0675 47.4673 47.6664 47.7589 47.9934 48.0777 48.1292 48.2137 48.3600 48.3693 48.4724 48.6208 48.6924 48.8559 49.1074 49.1779 49.2104 49.3061 49.9439 51.7095 51.9682 52.2244 52.6643 53.2504 54.0327 55.8787 56.8789 60.4805 65.0111 65.0975 66.6684 67.2126 68.4257 68.7182 69.3008 69.8384 70.1538 72.5428 72.7585 74.2886 74.4133 75.6944 77.1464 80.6924 82.5832 87.8534 88.9190 89.0720 270.1994 687.1254 687.9672 691.8675 694.3606 696.0086 698.8003 890.5682 891.5114 899.2806 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.697973 -0.401347 -0.399275 -0.398671 -0.821337 0.530925 0.522111 0.474368 0.469722 0.466850 -0.900277 0.475767 -0.907063 0.475358 0.474274 0.481402 -0.869919 0.471011 -0.871701 0.472109 -0.908016 0.465736 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3020 9.4013 9.3993 9.3987 8.8213 0.4691 0.4779 0.5256 0.5303 0.5331 8.9003 0.5242 8.9071 0.5246 0.5257 0.5186 8.8699 0.5290 8.8717 0.5279 8.9080 0.5343 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6980 -0.4013 -0.3993 -0.3987 -0.8213 0.5309 0.5221 0.4744 0.4697 0.4669 -0.9003 0.4758 -0.9071 0.4754 0.4743 0.4814 -0.8699 0.4710 -0.8717 0.4721 -0.9080 0.4657 3.6785 1.0018 0.9999 0.9991 1.8090 0.7355 0.7495 0.7595 0.7692 0.8059 1.6731 0.7974 1.6663 0.7602 0.7604 0.7954 1.6857 0.7690 1.6849 0.7717 1.6449 0.7676 3.6785 1.0018 0.9999 0.9991 1.8090 0.7355 0.7495 0.7595 0.7692 0.8059 1.6731 0.7974 1.6663 0.7602 0.7604 0.7954 1.6857 0.7690 1.6849 0.7717 1.6449 0.7676 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9505 0.9429 0.9482 0.7619 0.4770 0.5142 0.2533 0.2298 0.7613 0.7570 0.1470 0.6587 0.6400 0.7596 0.1572 0.7573 0.6066 0.1867 0.7542 0.7442 0.7684 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007745578 -781.663055339757 -11.04412 10.12620 -0.91791 -5.29863 4.45263 -0.84600 -5.35579 5.07469 -0.28110 1.27957 3.25240 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0398,.3882,.393;-.0662,1.0299,.9424;2.022,1.3342,.1028;1.5358,-.5718,1.267;.6631,-.3088,-.8802;.237,-1.2651,-.779;.0841,.2421,-1.5294;1.2159,3.465,-2.7984;-1.4145,-.1475,2.838;-2.0939,-1.8552,1.6732;-.7298,1.0733,-2.4767;-.3141,1.9658,-2.3901;-.3555,-2.5621,-.6825;.255,-3.1253,-.1972;-1.6074,1.169,-2.0884;-1.1631,-2.4799,-.1023;-1.3331,-1.0836,3.0455;-.3965,-1.2643,2.9043;.5733,3.3982,-2.0832;1.0979,3.1284,-1.3215;-2.4628,-2.2666,.859;-2.757,-3.1403,1.1357; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.1899674511 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.042e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0398,.3882,.393;-.0662,1.0299,.9424;2.022,1.3342,.1028;1.5358,-.5718,1.267;.6631,-.3088,-.8802;.237,-1.2651,-.779;.0841,.2421,-1.5294;1.2159,3.465,-2.7984;-1.4145,-.1475,2.838;-2.0939,-1.8552,1.6732;-.7298,1.0733,-2.4767;-.3141,1.9658,-2.3901;-.3555,-2.5621,-.6825;.255,-3.1253,-.1972;-1.6074,1.169,-2.0884;-1.1631,-2.4799,-.1023;-1.3331,-1.0836,3.0455;-.3965,-1.2643,2.9043;.5733,3.3982,-2.0832;1.0979,3.1284,-1.3215;-2.4628,-2.2666,.859;-2.757,-3.1403,1.1357; 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 1586 GEPOL Volume 1060.6976 GEPOL Surface-area 799.0317 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72413172 660.18996745 -1441.91409917 -2399.70263722 957.78853806 -0.06598836 -1558.65952203 776.93539031 2.00616363 46.000020661958 46.000020661958 92.000041323915 -49.234163880952 -4.184140346834 -53.418304227786 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6167 -681.5834 -681.5612 -531.0617 -530.6198 -530.5787 -530.5648 -530.5617 -530.2509 -192.1860 -35.6398 -34.3440 -34.2735 -31.4189 -30.7599 -30.6448 -30.4593 -30.1956 -29.9368 -17.6375 -17.3129 -16.3677 -16.2702 -16.1902 -16.1320 -16.0162 -15.9752 -15.2554 -14.9888 -13.5097 -13.1294 -12.9950 -12.9263 -12.7174 -12.4454 -12.2881 -12.2139 -11.9825 -11.8624 -11.4841 -11.2554 -10.5127 -10.4164 -10.3655 -10.3209 -10.1253 3.0851 3.4712 4.4329 4.8240 5.0505 5.8020 6.0488 7.0645 7.2917 7.6854 8.3153 8.6876 8.6978 9.4457 10.0852 10.6919 11.5198 13.0290 14.1897 15.0561 21.8717 22.5117 22.8095 23.1176 23.7511 24.0043 24.3658 25.1132 25.2475 25.5008 25.8688 26.4691 26.8641 26.9845 27.2330 27.9050 28.5709 28.9278 29.6598 29.8127 30.0559 30.9658 31.0058 31.4049 31.7288 31.9467 32.2413 32.2744 32.3626 32.7155 32.9814 33.4636 33.6682 33.7631 34.1644 34.6928 34.9523 35.8817 36.4469 36.8281 36.9090 37.3803 38.5828 38.6266 39.6814 40.9633 41.3915 45.0728 45.9021 46.1070 47.0864 47.4582 47.6590 47.7701 47.9965 48.0843 48.1292 48.2226 48.3540 48.3637 48.4836 48.6244 48.7045 48.8735 49.0964 49.1779 49.2072 49.3032 49.9353 51.7260 51.9668 52.2134 52.6624 53.2673 53.9974 55.8483 56.8781 60.5105 64.9967 65.0721 66.6580 67.2141 68.4706 68.7491 69.3482 69.8409 70.1644 72.5196 72.7484 74.3497 74.4532 75.6912 77.1385 80.6332 82.5997 87.8582 88.8951 89.0754 270.2038 687.1585 687.9648 691.8978 694.3944 696.0204 698.7770 890.5540 891.5164 899.2874 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.697670 -0.400599 -0.399639 -0.399151 -0.820022 0.530995 0.522706 0.474542 0.469934 0.466854 -0.900582 0.476192 -0.907871 0.475095 0.474376 0.480715 -0.869922 0.471107 -0.871333 0.472357 -0.908701 0.465277 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3023 9.4006 9.3996 9.3992 8.8200 0.4690 0.4773 0.5255 0.5301 0.5331 8.9006 0.5238 8.9079 0.5249 0.5256 0.5193 8.8699 0.5289 8.8713 0.5276 8.9087 0.5347 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6977 -0.4006 -0.3996 -0.3992 -0.8200 0.5310 0.5227 0.4745 0.4699 0.4669 -0.9006 0.4762 -0.9079 0.4751 0.4744 0.4807 -0.8699 0.4711 -0.8713 0.4724 -0.9087 0.4653 3.6790 1.0029 0.9992 0.9986 1.8108 0.7360 0.7487 0.7593 0.7693 0.8059 1.6729 0.7969 1.6646 0.7603 0.7603 0.7964 1.6863 0.7694 1.6856 0.7712 1.6440 0.7680 3.6790 1.0029 0.9992 0.9986 1.8108 0.7360 0.7487 0.7593 0.7693 0.8059 1.6729 0.7969 1.6646 0.7603 0.7603 0.7964 1.6863 0.7694 1.6856 0.7712 1.6440 0.7680 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9508 0.9431 0.9466 0.7631 0.4797 0.5127 0.2510 0.2305 0.7612 0.7562 0.1487 0.6570 0.6390 0.7596 0.1577 0.7575 0.6073 0.1870 0.7532 0.7445 0.7688 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007753759 -781.663109284206 -11.05631 10.15063 -0.90568 -5.39017 4.54598 -0.84419 -5.40769 5.08292 -0.32477 1.28000 3.25350 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0394,.3988,.3987;-.0652,1.0463,.9438;2.0251,1.3399,.1041;1.5329,-.559,1.2775;.6618,-.3028,-.8714;.2295,-1.2528,-.7646;.0853,.2479,-1.5249;1.2251,3.4598,-2.8064;-1.3967,-.1604,2.8022;-2.1069,-1.8721,1.6806;-.7222,1.0756,-2.4739;-.3042,1.9678,-2.3908;-.3661,-2.5553,-.6664;.2436,-3.1217,-.1824;-1.6027,1.1762,-2.0944;-1.1776,-2.48,-.0909;-1.3175,-1.0943,3.023;-.3857,-1.2831,2.8655;.5779,3.4017,-2.0947;1.098,3.145,-1.3252;-2.4844,-2.2871,.8717;-2.7594,-3.1666,1.1511; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.1604606120 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 2.043e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0394,.3988,.3987;-.0652,1.0463,.9438;2.0251,1.3399,.1041;1.5329,-.559,1.2775;.6618,-.3028,-.8714;.2295,-1.2528,-.7646;.0853,.2479,-1.5249;1.2251,3.4598,-2.8064;-1.3967,-.1604,2.8022;-2.1069,-1.8721,1.6806;-.7222,1.0756,-2.4739;-.3042,1.9678,-2.3908;-.3661,-2.5553,-.6664;.2436,-3.1217,-.1824;-1.6027,1.1762,-2.0944;-1.1776,-2.48,-.0909;-1.3175,-1.0943,3.023;-.3857,-1.2831,2.8655;.5779,3.4017,-2.0947;1.098,3.145,-1.3252;-2.4844,-2.2871,.8717;-2.7594,-3.1666,1.1511; 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 1588 GEPOL Volume 1059.8735 GEPOL Surface-area 797.5827 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72433140 660.16046061 -1441.88479202 -2399.60492851 957.72013649 -0.06599931 -1558.65720462 776.93287322 2.00616715 46.000029040362 46.000029040362 92.000058080724 -49.233839457862 -4.184177274503 -53.418016732365 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6248 -681.5828 -681.5733 -531.0744 -530.6266 -530.5828 -530.5654 -530.5556 -530.2368 -192.1948 -35.6441 -34.3497 -34.2791 -31.4264 -30.7593 -30.6514 -30.4547 -30.1974 -29.9234 -17.6462 -17.3236 -16.3509 -16.2749 -16.1972 -16.1366 -16.0059 -15.9819 -15.2613 -14.9922 -13.5126 -13.1330 -13.0068 -12.9235 -12.7217 -12.4393 -12.2896 -12.2159 -11.9865 -11.8641 -11.4912 -11.2631 -10.5136 -10.4188 -10.3668 -10.3234 -10.1118 3.0816 3.4698 4.4497 4.8218 5.0485 5.7972 6.0582 7.0584 7.2823 7.7012 8.3330 8.6876 8.7113 9.4467 10.0955 10.6749 11.5096 13.0392 14.1879 15.0489 21.8813 22.5076 22.7960 23.1336 23.7522 23.9859 24.3590 25.0952 25.2327 25.5039 25.8701 26.4867 26.8562 26.9797 27.2405 27.9168 28.5714 28.9506 29.6471 29.8122 30.0581 30.9468 31.0342 31.4351 31.7023 31.9404 32.2465 32.2784 32.3866 32.7121 32.9883 33.4698 33.6451 33.7696 34.1701 34.6876 34.9393 35.9075 36.4514 36.8192 36.9023 37.4037 38.6056 38.7433 39.6696 40.9709 41.3800 45.0736 45.8872 46.0889 47.0971 47.4487 47.6557 47.7816 47.9990 48.0932 48.1306 48.2280 48.3473 48.3600 48.4928 48.6236 48.7224 48.8925 49.0833 49.1623 49.2085 49.2932 49.9343 51.7387 51.9727 52.1987 52.6612 53.2873 53.9678 55.8424 56.8672 60.5019 64.9822 65.0708 66.6601 67.2108 68.4788 68.7474 69.3550 69.8362 70.1554 72.5204 72.7376 74.4138 74.5057 75.6720 77.1181 80.5822 82.6016 87.8642 88.8783 89.0670 270.1921 687.1920 687.9700 691.9133 694.4288 696.0063 698.7617 890.5390 891.5242 899.2950 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.698028 -0.400326 -0.399520 -0.399468 -0.819491 0.530973 0.523247 0.474732 0.470094 0.466823 -0.900738 0.476609 -0.908532 0.474792 0.474571 0.479923 -0.870124 0.471000 -0.870943 0.472624 -0.909116 0.464841 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3020 9.4003 9.3995 9.3995 8.8195 0.4690 0.4768 0.5253 0.5299 0.5332 8.9007 0.5234 8.9085 0.5252 0.5254 0.5201 8.8701 0.5290 8.8709 0.5274 8.9091 0.5352 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6980 -0.4003 -0.3995 -0.3995 -0.8195 0.5310 0.5232 0.4747 0.4701 0.4668 -0.9007 0.4766 -0.9085 0.4748 0.4746 0.4799 -0.8701 0.4710 -0.8709 0.4726 -0.9091 0.4648 3.6785 1.0035 0.9992 0.9985 1.8117 0.7364 0.7480 0.7591 0.7695 0.8058 1.6728 0.7966 1.6632 0.7606 0.7601 0.7974 1.6865 0.7701 1.6865 0.7707 1.6435 0.7684 3.6785 1.0035 0.9992 0.9985 1.8117 0.7364 0.7480 0.7591 0.7695 0.8058 1.6728 0.7966 1.6632 0.7606 0.7601 0.7974 1.6865 0.7701 1.6865 0.7707 1.6435 0.7684 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9503 0.9440 0.9449 0.7633 0.4825 0.5109 0.2485 0.2316 0.7609 0.7554 0.1497 0.6560 0.6378 0.7594 0.1584 0.7578 0.6082 0.1871 0.7523 0.7449 0.7692 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007764778 -781.663153241686 -11.04943 10.16434 -0.88508 -5.48555 4.64684 -0.83872 -5.46506 5.10194 -0.36312 1.27227 3.23385 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0368,.4083,.4054;-.0676,1.058,.9499;2.0216,1.3469,.1034;1.5309,-.5466,1.2874;.6581,-.2979,-.8629;.2234,-1.2438,-.7518;.0838,.2525,-1.5209;1.2348,3.4568,-2.8145;-1.3765,-.1702,2.7695;-2.1165,-1.8891,1.683;-.7113,1.0795,-2.473;-.2923,1.9716,-2.3921;-.3776,-2.5495,-.6531;.2317,-3.1166,-.167;-1.5936,1.1815,-2.0988;-1.1931,-2.4825,-.0821;-1.3008,-1.1021,3.0028;-.3735,-1.301,2.8344;.583,3.4085,-2.1065;1.0973,3.1597,-1.3304;-2.5058,-2.3085,.8824;-2.7628,-3.1918,1.1672; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.0844560554 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 2.045e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.022 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0368,.4083,.4054;-.0676,1.058,.9499;2.0216,1.3469,.1034;1.5309,-.5466,1.2874;.6581,-.2979,-.8629;.2234,-1.2438,-.7518;.0838,.2525,-1.5209;1.2348,3.4568,-2.8145;-1.3765,-.1702,2.7695;-2.1165,-1.8891,1.683;-.7113,1.0795,-2.473;-.2923,1.9716,-2.3921;-.3776,-2.5495,-.6531;.2317,-3.1166,-.167;-1.5936,1.1815,-2.0988;-1.1931,-2.4825,-.0821;-1.3008,-1.1021,3.0028;-.3735,-1.301,2.8344;.583,3.4085,-2.1065;1.0973,3.1597,-1.3304;-2.5058,-2.3085,.8824;-2.7628,-3.1918,1.1672; 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 1592 GEPOL Volume 1059.1177 GEPOL Surface-area 796.2309 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72451608 660.08445606 -1441.80897214 -2399.41147592 957.60250378 -0.06604296 -1558.65400923 776.92949314 2.00617176 46.000033172172 46.000033172172 92.000066344345 -49.233347532778 -4.184167688481 -53.417515221258 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6347 -681.5877 -681.5831 -531.0794 -530.6317 -530.5810 -530.5704 -530.5521 -530.2295 -192.2047 -35.6505 -34.3573 -34.2885 -31.4259 -30.7613 -30.6518 -30.4478 -30.2010 -29.9173 -17.6493 -17.3284 -16.3294 -16.2852 -16.2046 -16.1406 -15.9988 -15.9865 -15.2668 -14.9997 -13.5146 -13.1345 -13.0172 -12.9204 -12.7266 -12.4357 -12.2933 -12.2197 -11.9910 -11.8695 -11.5004 -11.2679 -10.5137 -10.4205 -10.3653 -10.3254 -10.1052 3.0786 3.4695 4.4657 4.8208 5.0443 5.7940 6.0703 7.0520 7.2696 7.7194 8.3391 8.6800 8.7294 9.4347 10.1058 10.6633 11.4840 13.0484 14.1930 15.0392 21.8749 22.4982 22.7958 23.1412 23.7500 23.9686 24.3539 25.0856 25.2265 25.5072 25.8713 26.5101 26.8487 26.9789 27.2485 27.9211 28.5665 28.9773 29.6377 29.8060 30.0756 30.9311 31.0519 31.4554 31.6755 31.9213 32.2491 32.2766 32.4091 32.7072 32.9864 33.4668 33.6307 33.7738 34.1739 34.6825 34.9389 35.9261 36.4536 36.8124 36.9034 37.4222 38.6189 38.8744 39.7038 40.9738 41.3810 45.0704 45.8861 46.0554 47.1009 47.4409 47.6526 47.7921 47.9948 48.1076 48.1289 48.2270 48.3378 48.3622 48.4966 48.6220 48.7337 48.9143 49.0805 49.1468 49.2121 49.2848 49.9357 51.7439 51.9707 52.1841 52.6568 53.3051 53.9471 55.8464 56.8484 60.4587 64.9743 65.0794 66.6601 67.2052 68.4648 68.7426 69.3446 69.8231 70.1371 72.5248 72.7316 74.4380 74.5469 75.6142 77.1112 80.5573 82.5833 87.8783 88.8744 89.0520 270.1748 687.2189 687.9783 691.9086 694.4546 695.9860 698.7523 890.5245 891.5320 899.3037 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.698823 -0.400533 -0.398646 -0.399509 -0.819878 0.530793 0.523669 0.474885 0.470130 0.466612 -0.900726 0.476955 -0.908843 0.474458 0.474866 0.479125 -0.870713 0.470773 -0.870615 0.472776 -0.909005 0.464602 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3012 9.4005 9.3986 9.3995 8.8199 0.4692 0.4763 0.5251 0.5299 0.5334 8.9007 0.5230 8.9088 0.5255 0.5251 0.5209 8.8707 0.5292 8.8706 0.5272 8.9090 0.5354 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6988 -0.4005 -0.3986 -0.3995 -0.8199 0.5308 0.5237 0.4749 0.4701 0.4666 -0.9007 0.4770 -0.9088 0.4745 0.4749 0.4791 -0.8707 0.4708 -0.8706 0.4728 -0.9090 0.4646 3.6774 1.0035 1.0002 0.9987 1.8113 0.7370 0.7472 0.7590 0.7701 0.8060 1.6730 0.7963 1.6623 0.7609 0.7598 0.7984 1.6859 0.7708 1.6872 0.7704 1.6436 0.7687 3.6774 1.0035 1.0002 0.9987 1.8113 0.7370 0.7472 0.7590 0.7701 0.8060 1.6730 0.7963 1.6623 0.7609 0.7598 0.7984 1.6859 0.7708 1.6872 0.7704 1.6436 0.7687 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9490 0.9456 0.9439 0.7624 0.4851 0.5089 0.2463 0.2328 0.7608 0.7544 0.1498 0.6560 0.6368 0.7591 0.1592 0.7581 0.6093 0.1870 0.7517 0.7451 0.7695 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007775071 -781.663193723560 -11.01669 10.15931 -0.85738 -5.57639 4.73442 -0.84197 -5.52234 5.12731 -0.39503 1.26494 3.21521 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0335,.4137,.4104;-.0708,1.0633,.9568;2.0155,1.3518,.1029;1.5286,-.5394,1.2935;.6532,-.2958,-.8571;.2143,-1.2386,-.744;.0848,.2561,-1.5208;1.2416,3.4573,-2.8205;-1.3616,-.1758,2.7519;-2.1221,-1.8988,1.6817;-.703,1.0823,-2.4732;-.2837,1.9745,-2.3956;-.3843,-2.5483,-.6464;.2252,-3.1113,-.1549;-1.5855,1.185,-2.0998;-1.2032,-2.4874,-.0796;-1.2892,-1.106,2.9932;-.3648,-1.313,2.819;.5869,3.4143,-2.1153;1.0975,3.1696,-1.3354;-2.5177,-2.323,.8877;-2.765,-3.2069,1.1777; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 659.9769458629 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 2.046e-02 Time for diagonalization 0.009 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 0.034 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0335,.4137,.4104;-.0708,1.0633,.9568;2.0155,1.3518,.1029;1.5286,-.5394,1.2935;.6532,-.2958,-.8571;.2143,-1.2386,-.744;.0848,.2561,-1.5208;1.2416,3.4573,-2.8205;-1.3616,-.1758,2.7519;-2.1221,-1.8988,1.6817;-.703,1.0823,-2.4732;-.2837,1.9745,-2.3956;-.3843,-2.5483,-.6464;.2252,-3.1113,-.1549;-1.5855,1.185,-2.0998;-1.2032,-2.4874,-.0796;-1.2892,-1.106,2.9932;-.3648,-1.313,2.819;.5869,3.4143,-2.1153;1.0975,3.1696,-1.3354;-2.5177,-2.323,.8877;-2.765,-3.2069,1.1777; 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 1592 GEPOL Volume 1058.6667 GEPOL Surface-area 795.4529 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.72460295 659.97694586 -1441.70154881 -2399.17121265 957.46966384 -0.06606005 -1558.65374597 776.92914302 2.00617233 46.000032248581 46.000032248581 92.000064497162 -49.233187798471 -4.184138837764 -53.417326636235 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6435 -681.5959 -681.5883 -531.0736 -530.6341 -530.5811 -530.5776 -530.5438 -530.2310 -192.2087 -35.6562 -34.3640 -34.2951 -31.4187 -30.7639 -30.6490 -30.4445 -30.2041 -29.9209 -17.6471 -17.3270 -16.3215 -16.2886 -16.2074 -16.1422 -16.0008 -15.9881 -15.2696 -15.0073 -13.5157 -13.1348 -13.0238 -12.9184 -12.7297 -12.4359 -12.2959 -12.2246 -11.9937 -11.8749 -11.5067 -11.2673 -10.5136 -10.4216 -10.3633 -10.3258 -10.1061 3.0764 3.4684 4.4790 4.8193 5.0413 5.7921 6.0819 7.0484 7.2607 7.7337 8.3348 8.6745 8.7329 9.4178 10.1194 10.6546 11.4634 13.0474 14.2031 15.0347 21.8636 22.4883 22.8060 23.1397 23.7467 23.9540 24.3511 25.0836 25.2304 25.5110 25.8712 26.5271 26.8465 26.9786 27.2501 27.9236 28.5606 28.9971 29.6349 29.7992 30.0936 30.9299 31.0556 31.4636 31.6555 31.8993 32.2456 32.2818 32.4284 32.7019 32.9826 33.4635 33.6177 33.7753 34.1764 34.6837 34.9333 35.9218 36.4555 36.8134 36.9065 37.4311 38.6299 38.9558 39.7430 40.9865 41.4047 45.0625 45.9077 46.0433 47.1022 47.4342 47.6474 47.7941 47.9913 48.1125 48.1310 48.2208 48.3313 48.3676 48.4936 48.6174 48.7394 48.9288 49.0700 49.1476 49.2105 49.2725 49.9369 51.7399 51.9688 52.1822 52.6564 53.3120 53.9328 55.8612 56.8294 60.4188 64.9705 65.0912 66.6643 67.2072 68.4321 68.7216 69.3154 69.8165 70.1204 72.5320 72.7283 74.4172 74.5618 75.5889 77.1167 80.5510 82.5649 87.8852 88.8889 89.0451 270.1647 687.2339 687.9838 691.8885 694.4525 695.9589 698.7511 890.5186 891.5396 899.3081 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699482 -0.401005 -0.397703 -0.399371 -0.820622 0.530535 0.523901 0.474941 0.470050 0.466296 -0.900740 0.477198 -0.908560 0.474209 0.475149 0.478676 -0.871351 0.470531 -0.870419 0.472784 -0.908631 0.464649 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3005 9.4010 9.3977 9.3994 8.8206 0.4695 0.4761 0.5251 0.5299 0.5337 8.9007 0.5228 8.9086 0.5258 0.5249 0.5213 8.8714 0.5295 8.8704 0.5272 8.9086 0.5354 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6995 -0.4010 -0.3977 -0.3994 -0.8206 0.5305 0.5239 0.4749 0.4701 0.4663 -0.9007 0.4772 -0.9086 0.4742 0.4751 0.4787 -0.8714 0.4705 -0.8704 0.4728 -0.9086 0.4646 3.6764 1.0031 1.0015 0.9991 1.8103 0.7375 0.7467 0.7589 0.7706 0.8064 1.6732 0.7962 1.6625 0.7611 0.7596 0.7989 1.6849 0.7713 1.6876 0.7703 1.6440 0.7687 3.6764 1.0031 1.0015 0.9991 1.8103 0.7375 0.7467 0.7589 0.7706 0.8064 1.6732 0.7962 1.6625 0.7611 0.7596 0.7989 1.6849 0.7713 1.6876 0.7703 1.6440 0.7687 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9476 0.9471 0.9436 0.7614 0.4863 0.5077 0.2454 0.2336 0.7607 0.7538 0.1492 0.6569 0.6362 0.7588 0.1596 0.7584 0.6102 0.1866 0.7516 0.7454 0.7695 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007780018 -781.663218468047 -10.97903 10.14111 -0.83792 -5.62379 4.78400 -0.83979 -5.56502 5.14715 -0.41787 1.25777 3.19698 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0308,.4096,.4103;-.0743,1.0543,.9622;2.0081,1.3519,.1035;1.5293,-.5446,1.2897;.6501,-.2981,-.8587;.2135,-1.2436,-.7492;.084,.2554,-1.523;1.2375,3.465,-2.8218;-1.3665,-.1723,2.7689;-2.1169,-1.8969,1.6785;-.7021,1.0826,-2.4764;-.2842,1.9751,-2.3978;-.3816,-2.5521,-.6532;.2294,-3.1117,-.1596;-1.5831,1.1826,-2.0983;-1.1979,-2.4898,-.0834;-1.2915,-1.1033,3.0023;-.3649,-1.3052,2.8394;.5867,3.416,-2.1138;1.1015,3.1632,-1.34;-2.5098,-2.3171,.8826;-2.7682,-3.1975,1.1701; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 659.9415139250 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 2.048e-02 Time for diagonalization 0.009 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 0.033 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0308,.4096,.4103;-.0743,1.0543,.9622;2.0081,1.3519,.1035;1.5293,-.5446,1.2897;.6501,-.2981,-.8587;.2135,-1.2436,-.7492;.084,.2554,-1.523;1.2375,3.465,-2.8218;-1.3665,-.1723,2.7689;-2.1169,-1.8969,1.6785;-.7021,1.0826,-2.4764;-.2842,1.9751,-2.3978;-.3816,-2.5521,-.6532;.2294,-3.1117,-.1596;-1.5831,1.1826,-2.0983;-1.1979,-2.4898,-.0834;-1.2915,-1.1033,3.0023;-.3649,-1.3052,2.8394;.5867,3.416,-2.1138;1.1015,3.1632,-1.34;-2.5098,-2.3171,.8826;-2.7682,-3.1975,1.1701; 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 1587 GEPOL Volume 1058.6835 GEPOL Surface-area 795.7890 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72452393 659.94151393 -1441.66603786 -2399.12087584 957.45483798 -0.06597444 -1558.66399917 776.93947524 2.00615884 46.000030612383 46.000030612383 92.000061224765 -49.234497707625 -4.184204920248 -53.418702627873 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6385 -681.6022 -681.5771 -531.0644 -530.6319 -530.5819 -530.5674 -530.5518 -530.2371 -192.2054 -35.6559 -34.3644 -34.2920 -31.4108 -30.7698 -30.6516 -30.4517 -30.2075 -29.9363 -17.6415 -17.3209 -16.3251 -16.2927 -16.2085 -16.1557 -16.0183 -15.9846 -15.2666 -15.0088 -13.5135 -13.1329 -13.0208 -12.9181 -12.7289 -12.4406 -12.2956 -12.2245 -11.9907 -11.8759 -11.5037 -11.2608 -10.5136 -10.4230 -10.3640 -10.3258 -10.1165 3.0843 3.4722 4.4757 4.8209 5.0449 5.7964 6.0850 7.0532 7.2687 7.7261 8.3315 8.6794 8.7254 9.4186 10.1234 10.6599 11.4624 13.0378 14.2086 15.0359 21.8542 22.4899 22.8294 23.1272 23.7433 23.9577 24.3541 25.0960 25.2422 25.5143 25.8683 26.5263 26.8588 26.9875 27.2464 27.9105 28.5572 29.0027 29.6434 29.7903 30.0981 30.9475 31.0351 31.4522 31.6718 31.8986 32.2386 32.2906 32.4185 32.6996 32.9761 33.4665 33.6190 33.7788 34.1689 34.6877 34.9344 35.9102 36.4548 36.8278 36.9129 37.4183 38.6341 38.9405 39.7427 40.9868 41.4392 45.0580 45.9317 46.0567 47.1007 47.4377 47.6467 47.7832 47.9894 48.1090 48.1266 48.2130 48.3297 48.3656 48.4860 48.6114 48.7322 48.9176 49.0690 49.1593 49.2081 49.2711 49.9363 51.7387 51.9611 52.1984 52.6554 53.2958 53.9397 55.8657 56.8237 60.4092 64.9913 65.1281 66.6582 67.2162 68.4350 68.7164 69.3194 69.8158 70.1191 72.5827 72.7517 74.4030 74.5406 75.6111 77.1475 80.5858 82.5508 87.8785 88.9096 89.0553 270.1692 687.2255 687.9891 691.8777 694.4374 695.9614 698.7585 890.5278 891.5374 899.3027 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699393 -0.401435 -0.397162 -0.399014 -0.821377 0.530457 0.523725 0.474852 0.469845 0.466468 -0.900464 0.477084 -0.908359 0.474257 0.475187 0.479061 -0.871585 0.470532 -0.870580 0.472611 -0.908357 0.464862 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3006 9.4014 9.3972 9.3990 8.8214 0.4695 0.4763 0.5251 0.5302 0.5335 8.9005 0.5229 8.9084 0.5257 0.5248 0.5209 8.8716 0.5295 8.8706 0.5274 8.9084 0.5351 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6994 -0.4014 -0.3972 -0.3990 -0.8214 0.5305 0.5237 0.4749 0.4698 0.4665 -0.9005 0.4771 -0.9084 0.4743 0.4752 0.4791 -0.8716 0.4705 -0.8706 0.4726 -0.9084 0.4649 3.6764 1.0024 1.0023 0.9994 1.8092 0.7373 0.7469 0.7590 0.7707 0.8063 1.6736 0.7964 1.6630 0.7610 0.7595 0.7984 1.6841 0.7711 1.6873 0.7705 1.6443 0.7684 3.6764 1.0024 1.0023 0.9994 1.8092 0.7373 0.7469 0.7590 0.7707 0.8063 1.6736 0.7964 1.6630 0.7610 0.7595 0.7984 1.6841 0.7711 1.6873 0.7705 1.6443 0.7684 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9472 0.9474 0.9445 0.7608 0.4855 0.5077 0.2462 0.2337 0.7608 0.7541 0.1480 0.6579 0.6366 0.7587 0.1594 0.7584 0.6100 0.1864 0.7520 0.7453 0.7693 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007772414 -781.663229189604 -10.95580 10.11425 -0.84155 -5.58504 4.74649 -0.83854 -5.56102 5.15377 -0.40725 1.25587 3.19216 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0295,.4115,.4126;-.0755,1.0555,.9659;2.0054,1.3546,.1048;1.5295,-.5424,1.2914;.6477,-.2968,-.8557;.2111,-1.242,-.7464;.083,.2572,-1.5212;1.2413,3.4655,-2.8262;-1.3615,-.1761,2.7625;-2.1196,-1.9013,1.681;-.6985,1.0835,-2.4772;-.2808,1.9763,-2.3995;-.3847,-2.5514,-.6508;.2259,-3.1105,-.1567;-1.581,1.1848,-2.1023;-1.2015,-2.4902,-.0819;-1.2879,-1.1057,3.0031;-.3627,-1.3114,2.8324;.5888,3.4179,-2.1194;1.1027,3.1703,-1.3428;-2.5141,-2.3215,.8859;-2.767,-3.2043,1.1727; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 659.7844890234 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 2.050e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0295,.4115,.4126;-.0755,1.0555,.9659;2.0054,1.3546,.1048;1.5295,-.5424,1.2914;.6477,-.2968,-.8557;.2111,-1.242,-.7464;.083,.2572,-1.5212;1.2413,3.4655,-2.8262;-1.3615,-.1761,2.7625;-2.1196,-1.9013,1.681;-.6985,1.0835,-2.4772;-.2808,1.9763,-2.3995;-.3847,-2.5514,-.6508;.2259,-3.1105,-.1567;-1.581,1.1848,-2.1023;-1.2015,-2.4902,-.0819;-1.2879,-1.1057,3.0031;-.3627,-1.3114,2.8324;.5888,3.4179,-2.1194;1.1027,3.1703,-1.3428;-2.5141,-2.3215,.8859;-2.767,-3.2043,1.1727; 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 1592 GEPOL Volume 1058.6473 GEPOL Surface-area 795.6965 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72454918 659.78448902 -1441.50903821 -2398.79749915 957.28846095 -0.06608145 -1558.65650904 776.93195986 2.00616861 46.000029158083 46.000029158083 92.000058316166 -49.233641985636 -4.184125849205 -53.417767834841 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6398 -681.6008 -681.5798 -531.0660 -530.6315 -530.5840 -530.5621 -530.5503 -530.2350 -192.2059 -35.6569 -34.3656 -34.2925 -31.4105 -30.7670 -30.6435 -30.4478 -30.2052 -29.9336 -17.6426 -17.3231 -16.3237 -16.2911 -16.2045 -16.1402 -16.0116 -15.9849 -15.2671 -15.0102 -13.5133 -13.1316 -13.0223 -12.9147 -12.7290 -12.4391 -12.2947 -12.2276 -11.9923 -11.8776 -11.5046 -11.2602 -10.5143 -10.4222 -10.3595 -10.3256 -10.1145 3.0810 3.4690 4.4804 4.8174 5.0417 5.7934 6.0863 7.0504 7.2639 7.7323 8.3262 8.6730 8.7234 9.4107 10.1312 10.6504 11.4634 13.0381 14.2095 15.0362 21.8495 22.4895 22.8267 23.1265 23.7422 23.9539 24.3498 25.0960 25.2440 25.5142 25.8702 26.5326 26.8577 26.9878 27.2479 27.9158 28.5579 29.0049 29.6383 29.7859 30.0949 30.9432 31.0376 31.4551 31.6650 31.8941 32.2375 32.2851 32.4245 32.6934 32.9723 33.4634 33.6117 33.7768 34.1654 34.6886 34.9341 35.9091 36.4580 36.8250 36.9173 37.4230 38.6374 38.9732 39.7475 40.9881 41.4483 45.0580 45.9378 46.0624 47.1035 47.4345 47.6427 47.7879 47.9900 48.1095 48.1291 48.2125 48.3289 48.3764 48.4868 48.6112 48.7327 48.9291 49.0621 49.1640 49.2085 49.2683 49.9349 51.7398 51.9561 52.2030 52.6557 53.2971 53.9275 55.8588 56.8173 60.4123 64.9792 65.1126 66.6521 67.2143 68.4234 68.7106 69.3019 69.8124 70.1194 72.5555 72.7365 74.3612 74.5435 75.5993 77.1524 80.5868 82.5497 87.8764 88.9119 89.0587 270.1712 687.2332 687.9864 691.8673 694.4357 695.9531 698.7538 890.5244 891.5384 899.3012 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699380 -0.401521 -0.396934 -0.399036 -0.821482 0.530455 0.523912 0.474885 0.469667 0.466064 -0.900487 0.477167 -0.908266 0.474192 0.475243 0.478878 -0.871608 0.470334 -0.870391 0.472571 -0.907932 0.464911 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3006 9.4015 9.3969 9.3990 8.8215 0.4695 0.4761 0.5251 0.5303 0.5339 8.9005 0.5228 8.9083 0.5258 0.5248 0.5211 8.8716 0.5297 8.8704 0.5274 8.9079 0.5351 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6994 -0.4015 -0.3969 -0.3990 -0.8215 0.5305 0.5239 0.4749 0.4697 0.4661 -0.9005 0.4772 -0.9083 0.4742 0.4752 0.4789 -0.8716 0.4703 -0.8704 0.4726 -0.9079 0.4649 3.6763 1.0023 1.0025 0.9993 1.8090 0.7374 0.7466 0.7590 0.7710 0.8066 1.6736 0.7963 1.6631 0.7610 0.7595 0.7986 1.6840 0.7714 1.6876 0.7705 1.6448 0.7684 3.6763 1.0023 1.0025 0.9993 1.8090 0.7374 0.7466 0.7590 0.7710 0.8066 1.6736 0.7963 1.6631 0.7610 0.7595 0.7986 1.6840 0.7714 1.6876 0.7705 1.6448 0.7684 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9468 0.9479 0.9443 0.7609 0.4858 0.5072 0.2459 0.2339 0.7608 0.7540 0.1478 0.6585 0.6364 0.7587 0.1595 0.7584 0.6104 0.1863 0.7521 0.7456 0.7693 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007771144 -781.663240778541 -10.94224 10.10736 -0.83488 -5.60202 4.76277 -0.83924 -5.58849 5.15997 -0.42852 1.25896 3.20003 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0295,.4115,.4126;-.0755,1.0555,.9659;2.0054,1.3546,.1048;1.5295,-.5424,1.2914;.6477,-.2968,-.8557;.2111,-1.242,-.7464;.083,.2572,-1.5212;1.2413,3.4655,-2.8262;-1.3615,-.1761,2.7625;-2.1196,-1.9013,1.681;-.6985,1.0835,-2.4772;-.2808,1.9763,-2.3995;-.3847,-2.5514,-.6508;.2259,-3.1105,-.1567;-1.581,1.1848,-2.1023;-1.2015,-2.4902,-.0819;-1.2879,-1.1057,3.0031;-.3627,-1.3114,2.8324;.5888,3.4179,-2.1194;1.1027,3.1703,-1.3428;-2.5141,-2.3215,.8859;-2.767,-3.2043,1.1727; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 659.7844890234 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 2.050e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0295,.4115,.4126;-.0755,1.0555,.9659;2.0054,1.3546,.1048;1.5295,-.5424,1.2914;.6477,-.2968,-.8557;.2111,-1.242,-.7464;.083,.2572,-1.5212;1.2413,3.4655,-2.8262;-1.3615,-.1761,2.7625;-2.1196,-1.9013,1.681;-.6985,1.0835,-2.4772;-.2808,1.9763,-2.3995;-.3847,-2.5514,-.6508;.2259,-3.1105,-.1567;-1.581,1.1848,-2.1023;-1.2015,-2.4902,-.0819;-1.2879,-1.1057,3.0031;-.3627,-1.3114,2.8324;.5888,3.4179,-2.1194;1.1027,3.1703,-1.3428;-2.5141,-2.3215,.8859;-2.767,-3.2043,1.1727; 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 1592 GEPOL Volume 1058.6473 GEPOL Surface-area 795.6965 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72457715 659.78448902 -1441.50906618 -2398.79901355 957.28994738 -0.06608186 -1558.65829210 776.93371495 2.00616637 46.000029159102 46.000029159102 92.000058318204 -49.233692880803 -4.184127876793 -53.417820757596 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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39.7472 40.9882 41.4482 45.0581 45.9380 46.0623 47.1022 47.4338 47.6418 47.7871 47.9895 48.1095 48.1286 48.2118 48.3282 48.3745 48.4860 48.6104 48.7320 48.9279 49.0617 49.1633 49.2080 49.2675 49.9349 51.7389 51.9560 52.2028 52.6552 53.2968 53.9269 55.8587 56.8172 60.4125 64.9782 65.1109 66.6523 67.2143 68.4230 68.7101 69.3013 69.8125 70.1195 72.5536 72.7355 74.3603 74.5428 75.5994 77.1524 80.5868 82.5499 87.8765 88.9121 89.0586 270.1713 687.2295 687.9829 691.8647 694.4335 695.9516 698.7544 890.5252 891.5382 899.3017 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.699369 -0.401510 -0.396941 -0.399030 -0.821459 0.530440 0.523913 0.474906 0.469710 0.466103 -0.900497 0.477184 -0.908254 0.474186 0.475248 0.478891 -0.871717 0.470359 -0.870426 0.472584 -0.907996 0.464937 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3006 9.4015 9.3969 9.3990 8.8215 0.4696 0.4761 0.5251 0.5303 0.5339 8.9005 0.5228 8.9083 0.5258 0.5248 0.5211 8.8717 0.5296 8.8704 0.5274 8.9080 0.5351 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6994 -0.4015 -0.3969 -0.3990 -0.8215 0.5304 0.5239 0.4749 0.4697 0.4661 -0.9005 0.4772 -0.9083 0.4742 0.4752 0.4789 -0.8717 0.4704 -0.8704 0.4726 -0.9080 0.4649 3.6763 1.0024 1.0025 0.9993 1.8090 0.7374 0.7466 0.7589 0.7710 0.8066 1.6736 0.7963 1.6631 0.7610 0.7595 0.7986 1.6839 0.7713 1.6875 0.7705 1.6447 0.7684 3.6763 1.0024 1.0025 0.9993 1.8090 0.7374 0.7466 0.7589 0.7710 0.8066 1.6736 0.7963 1.6631 0.7610 0.7595 0.7986 1.6839 0.7713 1.6875 0.7705 1.6447 0.7684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9468 0.9479 0.9443 0.7609 0.4858 0.5072 0.2459 0.2340 0.7608 0.7540 0.1478 0.6585 0.6364 0.7587 0.1595 0.7584 0.6104 0.1863 0.7520 0.7456 0.7693 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007771144 -781.663268749010 -10.94224 10.10741 -0.83483 -5.60202 4.76284 -0.83918 -5.58849 5.15981 -0.42868 1.25894 3.19997