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:1.7179,.294,-.2006;2.7242,1.091,-.7177;1.0486,-.3456,-1.2615;2.224,-.6481,.6799;.7625,1.17,.558;.0923,1.7096,-.0336;.2136,.6796,1.2882;-1.6943,1.8385,-.8897;-2.8904,-1.8975,.9465;-2.7671,.0319,-.4204;-.6072,-.0312,2.2935;-1.2429,-.5519,1.7429;-.3369,-2.769,-.6831;.1909,-2.0204,-.9922;-.0349,-.6871,2.7084;.1902,-3.1461,.0282;-2.2113,-1.3187,.5842;-1.5739,-1.9076,.1101;-.8929,2.4263,-.8343;-.5473,2.4687,-1.7338;-3.0144,.8263,-.9384;-3.6896,1.2604,-.4067; 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 679.3966159561 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 2.038e-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 0.008 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:1.7179,.294,-.2006;2.7242,1.091,-.7177;1.0486,-.3456,-1.2615;2.224,-.6481,.6799;.7625,1.17,.558;.0923,1.7096,-.0336;.2136,.6796,1.2882;-1.6943,1.8385,-.8897;-2.8904,-1.8975,.9465;-2.7671,.0319,-.4204;-.6072,-.0312,2.2935;-1.2429,-.5519,1.7429;-.3369,-2.769,-.6831;.1909,-2.0204,-.9922;-.0349,-.6871,2.7084;.1902,-3.1461,.0282;-2.2113,-1.3187,.5842;-1.5739,-1.9076,.1101;-.8929,2.4263,-.8343;-.5473,2.4687,-1.7338;-3.0144,.8263,-.9384;-3.6896,1.2604,-.4067; 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 1545 GEPOL Volume 1035.1952 GEPOL Surface-area 768.6219 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73527538 679.39661596 -1461.13189134 -2437.57823769 976.44634636 -0.07004548 -1558.65671756 776.92144218 2.00619604 45.999978185968 45.999978185968 91.999956371936 -49.233523597841 -4.189422381278 -53.422945979119 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 -681.8431 -681.6576 -681.5826 -531.1300 -530.5989 -530.5729 -530.5531 -530.5072 -530.2455 -192.2901 -35.7513 -34.4624 -34.3910 -31.4593 -30.7805 -30.5971 -30.4020 -30.1017 -29.9475 -17.6994 -17.3001 -16.4729 -16.3881 -16.2637 -16.1916 -16.0212 -15.9397 -15.3450 -15.0422 -13.5686 -13.3630 -13.1059 -13.0056 -12.7315 -12.5199 -12.3299 -12.1753 -11.9598 -11.7385 -11.5662 -11.4058 -10.4949 -10.4232 -10.3647 -10.2880 -10.1392 2.9761 4.0292 4.6105 4.7236 5.2707 6.2802 6.7733 6.9880 7.5483 7.9425 8.3844 8.5704 9.4298 9.5211 10.0907 10.4613 11.3941 12.8999 13.8113 14.9313 21.7312 22.5171 22.8344 23.2001 23.6516 24.0170 24.6742 25.0881 25.4219 25.5149 25.8750 26.2824 26.8260 27.4029 27.9659 28.3533 28.8916 29.5658 29.7542 30.2922 30.6864 31.1731 31.5067 31.8430 31.9321 32.3270 32.4276 32.6186 32.6819 33.1074 33.1929 33.4044 33.7722 34.2884 34.3949 34.9800 35.1756 35.3102 36.3125 36.3915 36.6230 37.0699 37.4591 38.3957 40.3742 41.0910 42.0611 45.0485 45.7612 45.9073 47.4461 47.6075 47.7169 47.8705 47.9670 48.1136 48.1763 48.2071 48.3437 48.4242 48.5918 48.6138 48.6604 48.9773 49.1198 49.2343 49.4270 50.1065 50.8894 51.7633 52.3052 52.5172 53.1282 53.5734 54.3235 55.0272 56.0878 60.3362 66.2108 67.0073 67.3296 68.1080 68.7006 68.9539 69.6879 69.8487 70.2318 73.3587 74.0040 74.5228 75.0062 75.4685 76.9492 80.3562 82.4814 87.8549 88.8132 88.9864 270.1253 688.1090 690.2154 692.3062 695.6960 695.8906 698.7355 890.1983 891.1045 898.9954 -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 0.706354 -0.386361 -0.409160 -0.395640 -0.817075 0.529194 0.525277 0.477213 0.476971 0.470357 -0.901094 0.480698 -0.889928 0.475842 0.474824 0.469536 -0.892062 0.478876 -0.907339 0.476005 -0.906974 0.464488 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 4.2936 9.3864 9.4092 9.3956 8.8171 0.4708 0.4747 0.5228 0.5230 0.5296 8.9011 0.5193 8.8899 0.5242 0.5252 0.5305 8.8921 0.5211 8.9073 0.5240 8.9070 0.5355 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 0.7064 -0.3864 -0.4092 -0.3956 -0.8171 0.5292 0.5253 0.4772 0.4770 0.4704 -0.9011 0.4807 -0.8899 0.4758 0.4748 0.4695 -0.8921 0.4789 -0.9073 0.4760 -0.9070 0.4645 3.6615 1.0148 1.0020 1.0036 1.8173 0.7392 0.7448 0.7996 0.7577 0.8004 1.6743 0.7927 1.6683 0.7861 0.7614 0.7647 1.7096 0.7939 1.6640 0.7588 1.6462 0.7683 3.6615 1.0148 1.0020 1.0036 1.8173 0.7392 0.7448 0.7996 0.7577 0.8004 1.6743 0.7927 1.6683 0.7861 0.7614 0.7647 1.7096 0.7939 1.6640 0.7588 1.6462 0.7683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9858 0.8793 0.9629 0.7646 0.4936 0.5034 0.2411 0.2369 0.6184 0.1794 0.7559 0.1313 0.6681 0.6335 0.7576 0.1561 0.7013 0.7652 0.1661 0.6253 0.7575 0.7697 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 7 20 8 16 9 16 9 20 10 11 10 14 11 16 12 13 12 15 12 17 16 17 18 19 20 21 -0.008424263 -781.667253079466 -20.64350 17.23807 -3.40543 -2.73215 1.09076 -1.64139 3.96397 -2.53325 1.43071 4.04204 10.27404 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:1.7196,.2918,-.2;2.7279,1.0866,-.7164;1.0524,-.3494,-1.2612;2.2235,-.6487,.6838;.7632,1.1692,.5549;.0931,1.7093,-.0364;.2138,.6802,1.2858;-1.6951,1.8393,-.8878;-2.8897,-1.898,.9472;-2.7661,.0314,-.4199;-.6088,-.0272,2.2911;-1.2431,-.5498,1.7407;-.3375,-2.7715,-.6839;.1898,-2.0228,-.9957;-.0371,-.6815,2.7089;.1917,-3.1474,.0275;-2.2106,-1.3199,.584;-1.5734,-1.9094,.1103;-.8947,2.4282,-.8308;-.5529,2.4788,-1.7309;-3.014,.8261,-.937;-3.691,1.258,-.4061; 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 679.2988551757 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 2.036e-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 0.008 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:1.7196,.2918,-.2;2.7279,1.0866,-.7164;1.0524,-.3494,-1.2612;2.2235,-.6487,.6838;.7632,1.1692,.5549;.0931,1.7093,-.0364;.2138,.6802,1.2858;-1.6951,1.8393,-.8878;-2.8897,-1.898,.9472;-2.7661,.0314,-.4199;-.6088,-.0272,2.2911;-1.2431,-.5498,1.7407;-.3375,-2.7715,-.6839;.1898,-2.0228,-.9957;-.0371,-.6815,2.7089;.1917,-3.1474,.0275;-2.2106,-1.3199,.584;-1.5734,-1.9094,.1103;-.8947,2.4282,-.8308;-.5529,2.4788,-1.7309;-3.014,.8261,-.937;-3.691,1.258,-.4061; 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 1546 GEPOL Volume 1035.2779 GEPOL Surface-area 768.5724 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73518820 679.29885518 -1461.03404337 -2437.39114966 976.35710629 -0.07003134 -1558.65555898 776.92037078 2.00619731 45.999979899022 45.999979899022 91.999959798044 -49.233611716011 -4.189437670795 -53.423049386806 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 -681.8379 -681.6542 -681.5837 -531.1273 -530.5992 -530.5744 -530.5566 -530.4870 -530.2484 -192.2883 -35.7498 -34.4603 -34.3897 -31.4598 -30.7758 -30.5995 -30.3922 -30.1009 -29.9492 -17.7019 -17.2990 -16.4734 -16.3824 -16.2677 -16.1897 -16.0237 -15.9341 -15.3440 -15.0401 -13.5688 -13.3623 -13.1036 -13.0039 -12.7291 -12.5190 -12.3254 -12.1751 -11.9576 -11.7369 -11.5637 -11.4034 -10.4944 -10.4230 -10.3655 -10.2822 -10.1408 2.9768 4.0307 4.6123 4.7204 5.2717 6.2753 6.7740 6.9917 7.5447 7.9428 8.3826 8.5692 9.4276 9.5220 10.0894 10.4653 11.4018 12.9037 13.8107 14.9294 21.7300 22.5148 22.8313 23.1981 23.6508 24.0199 24.6746 25.0904 25.4207 25.5147 25.8768 26.2853 26.8276 27.4057 27.9693 28.3507 28.8907 29.5699 29.7512 30.2890 30.6905 31.1709 31.5125 31.8364 31.9288 32.3347 32.4226 32.6163 32.6900 33.0999 33.1902 33.4029 33.7645 34.2851 34.3883 34.9825 35.1747 35.3107 36.3084 36.3944 36.6270 37.0718 37.4625 38.3959 40.3738 41.0994 42.0736 45.0514 45.7647 45.9117 47.4480 47.6022 47.7249 47.8718 47.9681 48.1149 48.1780 48.2055 48.3442 48.4251 48.5949 48.6142 48.6591 48.9821 49.1260 49.2354 49.4291 50.1094 50.8797 51.7800 52.3046 52.5170 53.1220 53.5682 54.3204 55.0140 56.0882 60.3509 66.1976 67.0012 67.3066 68.1104 68.7083 68.9780 69.6902 69.8559 70.2341 73.3408 73.9964 74.5240 75.0111 75.4741 76.9653 80.3857 82.4782 87.8482 88.8158 88.9884 270.1342 688.1047 690.2163 692.3099 695.6959 695.8951 698.7427 890.1968 891.1023 898.9906 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 0.706225 -0.386348 -0.409061 -0.395815 -0.817031 0.529281 0.525317 0.477288 0.476982 0.470376 -0.901097 0.480744 -0.889755 0.475732 0.474812 0.469531 -0.892092 0.478864 -0.907414 0.475961 -0.906991 0.464491 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 4.2938 9.3863 9.4091 9.3958 8.8170 0.4707 0.4747 0.5227 0.5230 0.5296 8.9011 0.5193 8.8898 0.5243 0.5252 0.5305 8.8921 0.5211 8.9074 0.5240 8.9070 0.5355 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 0.7062 -0.3863 -0.4091 -0.3958 -0.8170 0.5293 0.5253 0.4773 0.4770 0.4704 -0.9011 0.4807 -0.8898 0.4757 0.4748 0.4695 -0.8921 0.4789 -0.9074 0.4760 -0.9070 0.4645 3.6616 1.0148 1.0021 1.0033 1.8172 0.7391 0.7447 0.7995 0.7577 0.8004 1.6743 0.7926 1.6685 0.7862 0.7614 0.7647 1.7095 0.7940 1.6638 0.7588 1.6461 0.7683 3.6616 1.0148 1.0021 1.0033 1.8172 0.7391 0.7447 0.7995 0.7577 0.8004 1.6743 0.7926 1.6685 0.7862 0.7614 0.7647 1.7095 0.7940 1.6638 0.7588 1.6461 0.7683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9858 0.8795 0.9626 0.7649 0.4934 0.5032 0.2411 0.2370 0.6183 0.1793 0.7559 0.1313 0.6681 0.6334 0.7576 0.1562 0.7015 0.7652 0.1662 0.6253 0.7576 0.7697 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 7 20 8 16 9 16 9 20 10 11 10 14 11 16 12 13 12 15 12 17 16 17 18 19 20 21 -0.008420656 -781.667181755256 -20.66221 17.25060 -3.41160 -2.70560 1.07470 -1.63090 3.95073 -2.52588 1.42485 4.04092 10.27121 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:1.7214,.2886,-.1993;2.7321,1.0804,-.7155;1.0551,-.3532,-1.2605;2.2239,-.651,.687;.7646,1.1684,.551;.0943,1.7123,-.037;.2144,.6817,1.283;-1.6995,1.8466,-.8794;-2.887,-1.9009,.9469;-2.7645,.0302,-.4178;-.6119,-.0189,2.2878;-1.2476,-.5402,1.7377;-.3375,-2.7754,-.6872;.193,-2.027,-.9962;-.0415,-.6745,2.7054;.1902,-3.1546,.0246;-2.2079,-1.3227,.5837;-1.5707,-1.9118,.1094;-.8964,2.4324,-.8267;-.5599,2.4832,-1.7282;-3.0123,.8248,-.935;-3.6916,1.2549,-.4059; 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 679.1680951325 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 2.037e-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 0.012 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:1.7214,.2886,-.1993;2.7321,1.0804,-.7155;1.0551,-.3532,-1.2605;2.2239,-.651,.687;.7646,1.1684,.551;.0943,1.7123,-.037;.2144,.6817,1.283;-1.6995,1.8466,-.8794;-2.887,-1.9009,.9469;-2.7645,.0302,-.4178;-.6119,-.0189,2.2878;-1.2476,-.5402,1.7377;-.3375,-2.7754,-.6872;.193,-2.027,-.9962;-.0415,-.6745,2.7054;.1902,-3.1546,.0246;-2.2079,-1.3227,.5837;-1.5707,-1.9118,.1094;-.8964,2.4324,-.8267;-.5599,2.4832,-1.7282;-3.0123,.8248,-.935;-3.6916,1.2549,-.4059; 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 1543 GEPOL Volume 1035.3349 GEPOL Surface-area 768.5766 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73517567 679.16809513 -1460.90327081 -2437.13903450 976.23576369 -0.07008121 -1558.65486595 776.91969027 2.00619818 45.999978271394 45.999978271394 91.999956542789 -49.233442678776 -4.189429381430 -53.422872060206 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 -681.8391 -681.6514 -681.5768 -531.1213 -530.6020 -530.5726 -530.5569 -530.5065 -530.2437 -192.2838 -35.7466 -34.4584 -34.3844 -31.4578 -30.7743 -30.6015 -30.3913 -30.1008 -29.9493 -17.7068 -17.2919 -16.4728 -16.3811 -16.2710 -16.1917 -16.0230 -15.9332 -15.3422 -15.0362 -13.5684 -13.3635 -13.1022 -13.0041 -12.7280 -12.5167 -12.3278 -12.1751 -11.9548 -11.7349 -11.5611 -11.3986 -10.4940 -10.4221 -10.3657 -10.2847 -10.1397 2.9764 4.0315 4.6146 4.7157 5.2733 6.2704 6.7732 6.9971 7.5365 7.9404 8.3823 8.5742 9.4176 9.5207 10.0853 10.4647 11.4195 12.9070 13.8162 14.9292 21.7192 22.5127 22.8299 23.1916 23.6525 24.0226 24.6814 25.0961 25.4166 25.5129 25.8770 26.2819 26.8264 27.4076 27.9633 28.3554 28.8805 29.5732 29.7504 30.2879 30.7035 31.1698 31.5074 31.8258 31.9183 32.3337 32.4214 32.6141 32.6957 33.0903 33.1868 33.4010 33.7536 34.2798 34.3920 34.9872 35.1678 35.3123 36.3098 36.4142 36.6369 37.0772 37.4680 38.3985 40.3690 41.1111 42.0826 45.0612 45.7723 45.9173 47.4473 47.5991 47.7268 47.8679 47.9665 48.1141 48.1788 48.2048 48.3451 48.4224 48.5933 48.6133 48.6628 48.9860 49.1285 49.2369 49.4262 50.1071 50.8552 51.7904 52.3027 52.5113 53.1102 53.5609 54.3232 55.0036 56.0907 60.3737 66.1780 67.0011 67.2914 68.1159 68.6970 68.9618 69.6891 69.8581 70.2230 73.3101 73.9815 74.5214 75.0065 75.5258 76.9976 80.4162 82.4824 87.8418 88.8096 88.9914 270.1443 688.0997 690.2153 692.3000 695.6956 695.8916 698.7388 890.1889 891.1030 898.9829 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 0.706296 -0.386376 -0.408937 -0.396229 -0.816952 0.529269 0.525388 0.477287 0.476991 0.470364 -0.901057 0.480822 -0.889838 0.475785 0.474850 0.469563 -0.892130 0.478822 -0.907352 0.475978 -0.907018 0.464476 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 4.2937 9.3864 9.4089 9.3962 8.8170 0.4707 0.4746 0.5227 0.5230 0.5296 8.9011 0.5192 8.8898 0.5242 0.5252 0.5304 8.8921 0.5212 8.9074 0.5240 8.9070 0.5355 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 0.7063 -0.3864 -0.4089 -0.3962 -0.8170 0.5293 0.5254 0.4773 0.4770 0.4704 -0.9011 0.4808 -0.8898 0.4758 0.4748 0.4696 -0.8921 0.4788 -0.9074 0.4760 -0.9070 0.4645 3.6615 1.0147 1.0022 1.0027 1.8171 0.7392 0.7445 0.7995 0.7577 0.8004 1.6745 0.7926 1.6685 0.7861 0.7614 0.7646 1.7094 0.7940 1.6639 0.7588 1.6461 0.7682 3.6615 1.0147 1.0022 1.0027 1.8171 0.7392 0.7445 0.7995 0.7577 0.8004 1.6745 0.7926 1.6685 0.7861 0.7614 0.7646 1.7094 0.7940 1.6639 0.7588 1.6461 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9858 0.8797 0.9620 0.7654 0.4932 0.5028 0.2412 0.2373 0.6185 0.1792 0.7558 0.1312 0.6682 0.6333 0.7575 0.1561 0.7014 0.7652 0.1663 0.6253 0.7576 0.7697 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 18 7 20 8 16 9 16 9 20 10 11 10 14 11 16 12 13 12 15 12 17 16 17 18 19 20 21 -0.008416345 -781.667199832219 -20.68737 17.26028 -3.42709 -2.67183 1.05090 -1.62092 3.94357 -2.51670 1.42687 4.05072 10.29610 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:1.7214,.2886,-.1993;2.7321,1.0804,-.7155;1.0551,-.3532,-1.2605;2.2239,-.651,.687;.7646,1.1684,.551;.0943,1.7123,-.037;.2144,.6817,1.283;-1.6995,1.8466,-.8794;-2.887,-1.9009,.9469;-2.7645,.0302,-.4178;-.6119,-.0189,2.2878;-1.2476,-.5402,1.7377;-.3375,-2.7754,-.6872;.193,-2.027,-.9962;-.0415,-.6745,2.7054;.1902,-3.1546,.0246;-2.2079,-1.3227,.5837;-1.5707,-1.9118,.1094;-.8964,2.4324,-.8267;-.5599,2.4832,-1.7282;-3.0123,.8248,-.935;-3.6916,1.2549,-.4059; 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 679.1680951325 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 2.037e-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 0.007 sec Total time needed 0.017 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:1.7214,.2886,-.1993;2.7321,1.0804,-.7155;1.0551,-.3532,-1.2605;2.2239,-.651,.687;.7646,1.1684,.551;.0943,1.7123,-.037;.2144,.6817,1.283;-1.6995,1.8466,-.8794;-2.887,-1.9009,.9469;-2.7645,.0302,-.4178;-.6119,-.0189,2.2878;-1.2476,-.5402,1.7377;-.3375,-2.7754,-.6872;.193,-2.027,-.9962;-.0415,-.6745,2.7054;.1902,-3.1546,.0246;-2.2079,-1.3227,.5837;-1.5707,-1.9118,.1094;-.8964,2.4324,-.8267;-.5599,2.4832,-1.7282;-3.0123,.8248,-.935;-3.6916,1.2549,-.4059; 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 1543 GEPOL Volume 1035.3349 GEPOL Surface-area 768.5766 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.73520116 679.16809513 -1460.90329630 -2437.13868428 976.23538799 -0.07010142 -1558.65447022 776.91926905 2.00619875 45.999978257541 45.999978257541 91.999956515083 -49.233389347437 -4.189427571202 -53.422816918639 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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