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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4129,.0754,-.0367;-1.2264,-1.24,.4523;-1.1005,.0797,-1.4233;-2.7827,.3921,.0796;-.5802,.9656,.7153;-.6955,1.8908,.4365;1.3825,-1.5486,2.5361;-.7056,3.4993,-1.1067;2.0928,-.1549,-.9641;1.2258,-2.893,-.2506;1.525,-2.1807,-.8557;2.1833,.6622,.592;1.2224,.8394,.6467;.3119,-2.6499,-.0646;2.2953,-.131,1.1527;-1.0206,3.5941,-.2014;-1.9789,3.5086,-.2746;2.1971,-1.7315,2.0546;1.894,-2.2242,1.2616;1.9073,-.6873,-1.7711;.9995,-.4482,-1.9887; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.7538873183 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 2.257e-02 Time for diagonalization 0.006 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 0.015 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4129,.0754,-.0367;-1.2264,-1.24,.4523;-1.1005,.0797,-1.4233;-2.7827,.3921,.0796;-.5802,.9656,.7153;-.6955,1.8908,.4365;1.3825,-1.5486,2.5361;-.7056,3.4993,-1.1067;2.0928,-.1549,-.9641;1.2258,-2.893,-.2506;1.525,-2.1807,-.8557;2.1833,.6622,.592;1.2224,.8394,.6467;.3119,-2.6499,-.0646;2.2953,-.131,1.1527;-1.0206,3.5941,-.2014;-1.9789,3.5086,-.2746;2.1971,-1.7315,2.0546;1.894,-2.2242,1.2616;1.9073,-.6873,-1.7711;.9995,-.4482,-1.9887; 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 1512 GEPOL Volume 1039.7896 GEPOL Surface-area 769.5927 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27285322 651.75388732 -1433.02674054 -2397.43764319 964.41090265 -0.12469598 -1557.81058296 776.53772974 2.00609774 46.000064351915 46.000064351915 92.000128703829 -49.192253327527 -4.180654783273 -53.372908110799 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1264 -681.0533 -680.9229 -530.4498 -529.9644 -529.9601 -529.9298 -529.6862 -529.3272 -191.3268 -34.9562 -33.7056 -33.5877 -30.3932 -30.2715 -29.8734 -29.7878 -29.4152 -29.0767 -16.7171 -16.0297 -15.7539 -15.6326 -15.6127 -15.4799 -15.3291 -14.5923 -14.4379 -12.9810 -12.6094 -12.5169 -12.3899 -12.3062 -12.2151 -12.1098 -12.0516 -11.4758 -11.3801 -10.9601 -10.6033 -10.0602 -9.9000 -9.8717 -9.7730 -9.6219 -9.3375 3.2734 3.7828 4.8278 5.6184 6.1395 6.4654 6.8626 7.7638 8.1885 8.2745 8.8965 9.0128 9.4293 9.6782 10.4725 13.0532 13.6803 14.0550 15.4454 22.3785 23.4094 23.5620 23.9535 24.2401 25.1095 25.3715 25.8555 26.1293 26.2330 26.4326 27.3483 27.5490 27.8321 28.2332 28.5755 28.8687 29.4466 30.3416 30.5948 30.9686 31.1572 31.4267 31.5052 31.6596 32.2506 32.5318 33.0155 33.1094 33.2399 34.0042 34.0451 34.6168 35.1475 35.2409 35.4240 35.8806 36.8274 37.4322 37.5966 38.0956 40.0113 40.2165 40.7090 42.2043 42.6612 45.1401 46.9463 47.0416 47.5744 47.8677 48.1102 48.2373 48.3849 48.4944 48.6783 48.6951 48.8875 48.9358 48.9985 49.2135 49.3295 49.4481 49.5063 49.6546 49.7253 49.8528 50.2018 51.2471 52.1007 53.3224 53.4201 53.9359 54.9263 55.1092 56.0499 57.4959 64.0876 65.0417 66.3641 67.1419 67.4263 68.5488 69.2515 69.4635 70.4674 72.3179 72.6930 73.7588 74.6187 74.7292 74.8192 75.7383 84.6404 87.1048 89.3331 89.4690 271.0982 687.7887 688.9376 693.2634 693.8776 696.4030 696.6957 890.3555 891.1685 898.4638 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.644394 -0.426550 -0.434823 -0.426925 -0.791388 0.468953 0.454485 0.469624 0.450389 -0.923187 0.449476 -0.950407 0.457105 0.452066 0.442373 -0.870807 0.470143 -0.914189 0.452056 -0.924572 0.451784 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3556 9.4266 9.4348 9.4269 8.7914 0.5310 0.5455 0.5304 0.5496 8.9232 0.5505 8.9504 0.5429 0.5479 0.5576 8.8708 0.5299 8.9142 0.5479 8.9246 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6444 -0.4266 -0.4348 -0.4269 -0.7914 0.4690 0.4545 0.4696 0.4504 -0.9232 0.4495 -0.9504 0.4571 0.4521 0.4424 -0.8708 0.4701 -0.9142 0.4521 -0.9246 0.4518 3.7470 0.9674 0.9610 0.9606 1.8376 0.7909 0.7787 0.7642 0.8273 1.6176 0.8266 1.5907 0.8157 0.8010 0.8313 1.6757 0.7642 1.6205 0.8238 1.6156 0.7987 3.7470 0.9674 0.9610 0.9606 1.8376 0.7909 0.7787 0.7642 0.8273 1.6176 0.8266 1.5907 0.8157 0.8010 0.8313 1.6757 0.7642 1.6205 0.8238 1.6156 0.7987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8787 0.8769 0.9262 0.9890 0.6630 0.1325 0.1221 0.7776 0.7647 0.1657 0.6622 0.6732 0.7462 0.1542 0.1549 0.6784 0.6905 0.1419 0.7631 0.6693 0.7516 0 1 0 2 0 3 0 4 4 5 4 12 5 15 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007824812 -781.208618985975 14.08457 -15.29329 -1.20872 1.61136 -0.03052 1.58084 1.53574 -2.06121 -0.52547 2.05820 5.23152 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4131,.072,-.0379;-1.2256,-1.2438,.4493;-1.1012,.0781,-1.4247;-2.7831,.3881,.079;-.5805,.9628,.716;-.7002,1.8895,.4381;1.3878,-1.5499,2.5382;-.7042,3.4962,-1.1064;2.0931,-.1535,-.9642;1.2221,-2.891,-.2505;1.5219,-2.1785,-.8551;2.1839,.6623,.5933;1.2222,.8348,.6487;.3094,-2.6452,-.0613;2.2991,-.1304,1.1536;-1.0189,3.5868,-.2011;-1.9767,3.5231,-.2801;2.1997,-1.7319,2.0541;1.893,-2.2213,1.2606;1.9068,-.6844,-1.772;.9982,-.4459,-1.9877; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.8547418605 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 2.258e-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 0.010 sec Total time needed 0.017 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4131,.072,-.0379;-1.2256,-1.2438,.4493;-1.1012,.0781,-1.4247;-2.7831,.3881,.079;-.5805,.9628,.716;-.7002,1.8895,.4381;1.3878,-1.5499,2.5382;-.7042,3.4962,-1.1064;2.0931,-.1535,-.9642;1.2221,-2.891,-.2505;1.5219,-2.1785,-.8551;2.1839,.6623,.5933;1.2222,.8348,.6487;.3094,-2.6452,-.0613;2.2991,-.1304,1.1536;-1.0189,3.5868,-.2011;-1.9767,3.5231,-.2801;2.1997,-1.7319,2.0541;1.893,-2.2213,1.2606;1.9068,-.6844,-1.772;.9982,-.4459,-1.9877; 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 1509 GEPOL Volume 1039.4222 GEPOL Surface-area 769.2116 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27292967 651.85474186 -1433.12767153 -2397.65535741 964.52768588 -0.12490041 -1557.81260289 776.53967323 2.00609532 46.000064492671 46.000064492671 92.000128985342 -49.192535606637 -4.180711535136 -53.373247141773 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1338 -681.0571 -680.9222 -530.4509 -529.9652 -529.9558 -529.9296 -529.6817 -529.3276 -191.3301 -34.9589 -33.7107 -33.5883 -30.4142 -30.2722 -29.8762 -29.7877 -29.4136 -29.0613 -16.7117 -16.0368 -15.7537 -15.6345 -15.6135 -15.4787 -15.3239 -14.5926 -14.4380 -12.9904 -12.6127 -12.5307 -12.3911 -12.3039 -12.2168 -12.1081 -12.0518 -11.4778 -11.3816 -10.9624 -10.6044 -10.0608 -9.8987 -9.8721 -9.7744 -9.6212 -9.3327 3.2781 3.7928 4.8324 5.6269 6.1529 6.4716 6.8615 7.7597 8.1830 8.2763 8.8998 9.0135 9.4256 9.6725 10.4851 13.0470 13.6648 14.0549 15.4333 22.3789 23.4005 23.5527 23.9533 24.2405 25.1057 25.3778 25.8543 26.1384 26.2366 26.4371 27.3626 27.5645 27.8442 28.2326 28.5854 28.8703 29.4462 30.3378 30.6090 30.9803 31.1612 31.4263 31.5083 31.6695 32.2589 32.5303 33.0062 33.1052 33.2392 34.0067 34.0410 34.6123 35.1436 35.2460 35.4231 35.8779 36.8187 37.4282 37.5865 38.0931 40.0190 40.2212 40.7078 42.2150 42.6984 45.1244 46.9456 47.0324 47.5777 47.8713 48.1069 48.2344 48.3824 48.4873 48.6778 48.7025 48.8829 48.9260 48.9954 49.2107 49.3294 49.4499 49.5039 49.6539 49.7298 49.8536 50.1967 51.2455 52.0991 53.3242 53.4227 53.9392 54.9249 55.1214 56.0481 57.4943 64.0472 65.0538 66.3783 67.1350 67.4521 68.5675 69.2500 69.5051 70.4737 72.3082 72.7288 73.7624 74.6034 74.7252 74.7958 75.7396 84.6263 87.0956 89.3292 89.4687 271.0834 687.8000 688.9389 693.2659 693.8850 696.4089 696.7086 890.3531 891.1620 898.4615 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.645108 -0.426321 -0.434838 -0.426928 -0.792565 0.469432 0.454435 0.469755 0.450290 -0.923378 0.449309 -0.950449 0.457002 0.452204 0.442396 -0.870507 0.470170 -0.914230 0.451955 -0.924632 0.451791 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3549 9.4263 9.4348 9.4269 8.7926 0.5306 0.5456 0.5302 0.5497 8.9234 0.5507 8.9504 0.5430 0.5478 0.5576 8.8705 0.5298 8.9142 0.5480 8.9246 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6451 -0.4263 -0.4348 -0.4269 -0.7926 0.4694 0.4544 0.4698 0.4503 -0.9234 0.4493 -0.9504 0.4570 0.4522 0.4424 -0.8705 0.4702 -0.9142 0.4520 -0.9246 0.4518 3.7462 0.9680 0.9610 0.9606 1.8366 0.7904 0.7787 0.7640 0.8274 1.6175 0.8267 1.5906 0.8158 0.8011 0.8312 1.6764 0.7640 1.6203 0.8239 1.6155 0.7988 3.7462 0.9680 0.9610 0.9606 1.8366 0.7904 0.7787 0.7640 0.8274 1.6175 0.8267 1.5906 0.8158 0.8011 0.8312 1.6764 0.7640 1.6203 0.8239 1.6155 0.7988 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8783 0.8767 0.9263 0.9883 0.6622 0.1327 0.1223 0.7777 0.7646 0.1656 0.6624 0.6735 0.7455 0.1543 0.1547 0.6783 0.6908 0.1417 0.7633 0.6693 0.7515 0 1 0 2 0 3 0 4 4 5 4 12 5 15 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007826141 -781.208640898404 14.08506 -15.29740 -1.21234 1.65097 -0.04260 1.60837 1.54958 -2.07129 -0.52171 2.08058 5.28841 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4145,.0679,-.0393;-1.2275,-1.2476,.4487;-1.1014,.0729,-1.4259;-2.7845,.3839,.0763;-.5821,.9605,.7153;-.7058,1.8877,.4353;1.3948,-1.5518,2.5405;-.6994,3.4889,-1.1058;2.0922,-.149,-.965;1.2172,-2.8858,-.2485;1.5162,-2.1751,-.8552;2.1843,.6621,.5957;1.2222,.8325,.6517;.3043,-2.6397,-.0595;2.301,-.13,1.156;-1.014,3.5831,-.201;-1.9713,3.53,-.2838;2.2051,-1.733,2.0542;1.8959,-2.2204,1.2605;1.9048,-.6793,-1.7728;.9963,-.4399,-1.9878; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.9043708415 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 2.260e-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 0.012 sec Total time needed 0.022 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4145,.0679,-.0393;-1.2275,-1.2476,.4487;-1.1014,.0729,-1.4259;-2.7845,.3839,.0763;-.5821,.9605,.7153;-.7058,1.8877,.4353;1.3948,-1.5518,2.5405;-.6994,3.4889,-1.1058;2.0922,-.149,-.965;1.2172,-2.8858,-.2485;1.5162,-2.1751,-.8552;2.1843,.6621,.5957;1.2222,.8325,.6517;.3043,-2.6397,-.0595;2.301,-.13,1.156;-1.014,3.5831,-.201;-1.9713,3.53,-.2838;2.2051,-1.733,2.0542;1.8959,-2.2204,1.2605;1.9048,-.6793,-1.7728;.9963,-.4399,-1.9878; 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 1510 GEPOL Volume 1039.1737 GEPOL Surface-area 768.9342 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27299084 651.90437084 -1433.17736168 -2397.76041059 964.58304891 -0.12497545 -1557.81046347 776.53747263 2.00609825 46.000064695133 46.000064695133 92.000129390266 -49.192225346073 -4.180710660670 -53.372936006743 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1458 -681.0632 -680.9264 -530.4552 -529.9707 -529.9530 -529.9272 -529.6829 -529.3099 -191.3352 -34.9642 -33.7174 -33.5921 -30.4271 -30.2720 -29.8762 -29.7886 -29.4111 -29.0418 -16.7052 -16.0371 -15.7526 -15.6338 -15.6156 -15.4775 -15.3167 -14.5953 -14.4387 -12.9957 -12.6198 -12.5406 -12.3933 -12.3036 -12.2192 -12.1091 -12.0514 -11.4813 -11.3842 -10.9665 -10.6020 -10.0610 -9.8994 -9.8731 -9.7744 -9.6196 -9.3229 3.2813 3.7981 4.8372 5.6330 6.1582 6.4730 6.8637 7.7573 8.1784 8.2777 8.9059 9.0123 9.4222 9.6655 10.4949 13.0447 13.6453 14.0537 15.4209 22.3780 23.3902 23.5453 23.9564 24.2390 25.1033 25.3790 25.8564 26.1464 26.2371 26.4376 27.3658 27.5729 27.8480 28.2360 28.5986 28.8785 29.4491 30.3358 30.6230 30.9939 31.1620 31.4255 31.5061 31.6727 32.2600 32.5289 32.9959 33.0991 33.2377 34.0042 34.0374 34.6123 35.1415 35.2525 35.4193 35.8721 36.8108 37.4243 37.5823 38.0889 40.0129 40.2270 40.7066 42.2196 42.7185 45.1116 46.9425 47.0277 47.5752 47.8696 48.1008 48.2338 48.3795 48.4839 48.6766 48.7138 48.8824 48.9235 48.9946 49.2121 49.3292 49.4503 49.5036 49.6542 49.7317 49.8568 50.1994 51.2415 52.1038 53.3166 53.4294 53.9432 54.9197 55.1336 56.0462 57.4951 64.0041 65.0619 66.3786 67.1254 67.4585 68.5758 69.2502 69.5470 70.4736 72.2931 72.7384 73.7612 74.5859 74.7162 74.7640 75.7179 84.6099 87.0884 89.3237 89.4699 271.0690 687.8100 688.9522 693.2624 693.8741 696.4132 696.7229 890.3482 891.1546 898.4562 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.645625 -0.426063 -0.434769 -0.426843 -0.793476 0.469519 0.454388 0.469777 0.450206 -0.923469 0.449261 -0.950453 0.456931 0.452299 0.442372 -0.870171 0.470154 -0.914282 0.451986 -0.924759 0.451767 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3544 9.4261 9.4348 9.4268 8.7935 0.5305 0.5456 0.5302 0.5498 8.9235 0.5507 8.9505 0.5431 0.5477 0.5576 8.8702 0.5298 8.9143 0.5480 8.9248 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6456 -0.4261 -0.4348 -0.4268 -0.7935 0.4695 0.4544 0.4698 0.4502 -0.9235 0.4493 -0.9505 0.4569 0.4523 0.4424 -0.8702 0.4702 -0.9143 0.4520 -0.9248 0.4518 3.7455 0.9686 0.9612 0.9607 1.8356 0.7903 0.7787 0.7639 0.8275 1.6174 0.8267 1.5906 0.8159 0.8013 0.8312 1.6772 0.7639 1.6203 0.8239 1.6152 0.7989 3.7455 0.9686 0.9612 0.9607 1.8356 0.7903 0.7787 0.7639 0.8275 1.6174 0.8267 1.5906 0.8159 0.8013 0.8312 1.6772 0.7639 1.6203 0.8239 1.6152 0.7989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8781 0.8766 0.9265 0.9877 0.6617 0.1327 0.1228 0.7777 0.7646 0.1655 0.6626 0.6739 0.7449 0.1543 0.1543 0.6784 0.6909 0.1416 0.7634 0.6693 0.7513 0 1 0 2 0 3 0 4 4 5 4 12 5 15 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007826901 -781.208639686244 14.09381 -15.30933 -1.21552 1.68891 -0.07053 1.61837 1.55887 -2.08317 -0.52430 2.09081 5.31443 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.417,.066,-.0402;-1.2309,-1.2497,.4475;-1.1048,.0711,-1.427;-2.7865,.3831,.0765;-.5829,.9576,.7138;-.7063,1.8847,.4336;1.3993,-1.5521,2.5415;-.6952,3.4905,-1.1073;2.091,-.1469,-.9644;1.2142,-2.8837,-.2493;1.5156,-2.1704,-.8515;2.184,.6632,.5978;1.2216,.8322,.6529;.3027,-2.6346,-.0571;2.3012,-.1304,1.1561;-1.0097,3.5787,-.2017;-1.9671,3.5268,-.2854;2.2087,-1.7345,2.0538;1.8974,-2.2218,1.2608;1.9038,-.675,-1.7736;.9946,-.4369,-1.987; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.9000985711 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 2.258e-02 Time for diagonalization 0.006 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 0.018 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.417,.066,-.0402;-1.2309,-1.2497,.4475;-1.1048,.0711,-1.427;-2.7865,.3831,.0765;-.5829,.9576,.7138;-.7063,1.8847,.4336;1.3993,-1.5521,2.5415;-.6952,3.4905,-1.1073;2.091,-.1469,-.9644;1.2142,-2.8837,-.2493;1.5156,-2.1704,-.8515;2.184,.6632,.5978;1.2216,.8322,.6529;.3027,-2.6346,-.0571;2.3012,-.1304,1.1561;-1.0097,3.5787,-.2017;-1.9671,3.5268,-.2854;2.2087,-1.7345,2.0538;1.8974,-2.2218,1.2608;1.9038,-.675,-1.7736;.9946,-.4369,-1.987; 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 1508 GEPOL Volume 1039.1411 GEPOL Surface-area 768.9857 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27295697 651.90009857 -1433.17305554 -2397.74566647 964.57261093 -0.12509522 -1557.80857443 776.53561746 2.00610061 46.000063584769 46.000063584769 92.000127169539 -49.192164703993 -4.180700261216 -53.372864965208 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1392 -681.0590 -680.9263 -530.4469 -529.9608 -529.9511 -529.9260 -529.6791 -529.3427 -191.3365 -34.9646 -33.7170 -33.5925 -30.4229 -30.2694 -29.8750 -29.7864 -29.4116 -29.0510 -16.7083 -16.0312 -15.7518 -15.6306 -15.6145 -15.4777 -15.3199 -14.5959 -14.4394 -12.9988 -12.6175 -12.5397 -12.3918 -12.3025 -12.2185 -12.1071 -12.0522 -11.4812 -11.3842 -10.9660 -10.6058 -10.0615 -9.8990 -9.8691 -9.7739 -9.6215 -9.3312 3.2799 3.7988 4.8371 5.6389 6.1561 6.4734 6.8611 7.7564 8.1794 8.2750 8.9110 9.0085 9.4189 9.6678 10.4972 13.0445 13.6418 14.0578 15.4196 22.3852 23.3865 23.5448 23.9591 24.2394 25.1046 25.3857 25.8549 26.1488 26.2372 26.4374 27.3698 27.5746 27.8508 28.2402 28.6041 28.8716 29.4440 30.3349 30.6287 31.0003 31.1638 31.4248 31.5080 31.6760 32.2614 32.5262 32.9914 33.0954 33.2361 34.0058 34.0333 34.6146 35.1368 35.2535 35.4208 35.8716 36.8090 37.4233 37.5810 38.0879 40.0071 40.2263 40.7158 42.2290 42.7745 45.1079 46.9404 47.0289 47.5816 47.8755 48.1008 48.2340 48.3813 48.4870 48.6820 48.7098 48.8820 48.9243 48.9968 49.2160 49.3288 49.4555 49.5067 49.6555 49.7297 49.8626 50.1954 51.2396 52.1035 53.3201 53.4229 53.9566 54.9245 55.1352 56.0488 57.4959 63.9984 65.0563 66.3793 67.1292 67.4669 68.5681 69.2444 69.5637 70.4709 72.2912 72.7322 73.7711 74.5675 74.6933 74.7688 75.7200 84.6107 87.0931 89.3253 89.4747 271.0739 687.8175 688.9626 693.2591 693.8818 696.4141 696.7108 890.3527 891.1586 898.4617 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.645809 -0.425919 -0.434717 -0.426685 -0.794164 0.469725 0.454415 0.469763 0.450148 -0.923599 0.449069 -0.950409 0.456806 0.452394 0.442350 -0.869951 0.470201 -0.914164 0.451961 -0.924813 0.451781 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3542 9.4259 9.4347 9.4267 8.7942 0.5303 0.5456 0.5302 0.5499 8.9236 0.5509 8.9504 0.5432 0.5476 0.5577 8.8700 0.5298 8.9142 0.5480 8.9248 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6458 -0.4259 -0.4347 -0.4267 -0.7942 0.4697 0.4544 0.4698 0.4501 -0.9236 0.4491 -0.9504 0.4568 0.4524 0.4423 -0.8700 0.4702 -0.9142 0.4520 -0.9248 0.4518 3.7453 0.9689 0.9613 0.9610 1.8349 0.7901 0.7787 0.7639 0.8276 1.6172 0.8269 1.5905 0.8160 0.8014 0.8313 1.6776 0.7639 1.6204 0.8239 1.6150 0.7989 3.7453 0.9689 0.9613 0.9610 1.8349 0.7901 0.7787 0.7639 0.8276 1.6172 0.8269 1.5905 0.8160 0.8014 0.8313 1.6776 0.7639 1.6204 0.8239 1.6150 0.7989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8779 0.8766 0.9267 0.9875 0.6611 0.1327 0.1232 0.7777 0.7646 0.1653 0.6628 0.6742 0.7444 0.1541 0.1541 0.6785 0.6909 0.1416 0.7634 0.6695 0.7512 0 1 0 2 0 3 0 4 4 5 4 12 5 15 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007827940 -781.208589178847 14.11751 -15.32953 -1.21202 1.70718 -0.08002 1.62716 1.56968 -2.08605 -0.51637 2.09363 5.32158 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4222,.0622,-.0419;-1.2375,-1.2537,.4459;-1.1101,.0675,-1.4286;-2.7911,.3807,.0753;-.5866,.9521,.7121;-.7082,1.8787,.4315;1.4078,-1.555,2.5447;-.6849,3.4853,-1.1092;2.0891,-.1415,-.9639;1.2109,-2.8774,-.2478;1.5104,-2.165,-.8518;2.1821,.6652,.601;1.2194,.8315,.656;.3,-2.6282,-.0533;2.3021,-.1294,1.1576;-1.0003,3.57,-.2033;-1.959,3.5291,-.2889;2.2161,-1.7359,2.0542;1.9027,-2.2213,1.2608;1.9012,-.6676,-1.7742;.9918,-.4292,-1.9864; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.9415068335 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 2.256e-02 Time for diagonalization 0.006 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 0.018 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4222,.0622,-.0419;-1.2375,-1.2537,.4459;-1.1101,.0675,-1.4286;-2.7911,.3807,.0753;-.5866,.9521,.7121;-.7082,1.8787,.4315;1.4078,-1.555,2.5447;-.6849,3.4853,-1.1092;2.0891,-.1415,-.9639;1.2109,-2.8774,-.2478;1.5104,-2.165,-.8518;2.1821,.6652,.601;1.2194,.8315,.656;.3,-2.6282,-.0533;2.3021,-.1294,1.1576;-1.0003,3.57,-.2033;-1.959,3.5291,-.2889;2.2161,-1.7359,2.0542;1.9027,-2.2213,1.2608;1.9012,-.6676,-1.7742;.9918,-.4292,-1.9864; 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 1505 GEPOL Volume 1038.9768 GEPOL Surface-area 768.9139 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27302457 651.94150683 -1433.21453141 -2397.84164683 964.62711542 -0.12521440 -1557.80953267 776.53650810 2.00609954 46.000061599261 46.000061599261 92.000123198522 -49.192031042096 -4.180712172212 -53.372743214308 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1478 -681.0653 -680.9298 -530.4514 -529.9762 -529.9504 -529.9269 -529.6851 -529.3113 -191.3352 -34.9684 -33.7214 -33.5960 -30.4171 -30.2694 -29.8731 -29.7891 -29.4118 -29.0448 -16.7100 -16.0263 -15.7506 -15.6312 -15.6170 -15.4792 -15.3211 -14.5990 -14.4410 -13.0005 -12.6230 -12.5400 -12.3920 -12.2990 -12.2191 -12.1060 -12.0532 -11.4840 -11.3868 -10.9690 -10.6025 -10.0565 -9.9018 -9.8716 -9.7737 -9.6232 -9.3225 3.2800 3.7988 4.8368 5.6420 6.1535 6.4733 6.8614 7.7527 8.1771 8.2785 8.9216 9.0032 9.4116 9.6677 10.5029 13.0459 13.6468 14.0616 15.4232 22.3884 23.3822 23.5439 23.9678 24.2392 25.1067 25.3881 25.8552 26.1520 26.2353 26.4313 27.3694 27.5719 27.8494 28.2411 28.6152 28.8762 29.4393 30.3386 30.6340 31.0119 31.1654 31.4238 31.5038 31.6788 32.2643 32.5165 32.9832 33.0880 33.2346 34.0005 34.0267 34.6132 35.1261 35.2536 35.4234 35.8714 36.8031 37.4247 37.5786 38.0851 39.9962 40.2311 40.7250 42.2315 42.8101 45.1101 46.9325 47.0312 47.5876 47.8823 48.0941 48.2351 48.3808 48.4879 48.6848 48.7147 48.8789 48.9225 48.9981 49.2192 49.3266 49.4579 49.5086 49.6559 49.7406 49.8695 50.1961 51.2446 52.1088 53.3173 53.4216 53.9581 54.9376 55.1479 56.0535 57.5015 64.0087 65.0360 66.3822 67.1380 67.4670 68.5630 69.2354 69.5987 70.4596 72.2952 72.7074 73.7627 74.5654 74.6850 74.8010 75.7316 84.6239 87.1063 89.3288 89.4811 271.0882 687.8191 688.9625 693.2483 693.8682 696.4189 696.7367 890.3462 891.1562 898.4606 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.645459 -0.425889 -0.434678 -0.426486 -0.794294 0.469939 0.454431 0.469797 0.450041 -0.923711 0.448950 -0.950353 0.456675 0.452528 0.442323 -0.869822 0.470357 -0.914191 0.451985 -0.924849 0.451788 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3545 9.4259 9.4347 9.4265 8.7943 0.5301 0.5456 0.5302 0.5500 8.9237 0.5511 8.9504 0.5433 0.5475 0.5577 8.8698 0.5296 8.9142 0.5480 8.9248 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6455 -0.4259 -0.4347 -0.4265 -0.7943 0.4699 0.4544 0.4698 0.4500 -0.9237 0.4489 -0.9504 0.4567 0.4525 0.4423 -0.8698 0.4704 -0.9142 0.4520 -0.9248 0.4518 3.7457 0.9690 0.9614 0.9612 1.8347 0.7899 0.7787 0.7639 0.8277 1.6171 0.8270 1.5904 0.8162 0.8015 0.8313 1.6780 0.7637 1.6204 0.8239 1.6148 0.7989 3.7457 0.9690 0.9614 0.9612 1.8347 0.7899 0.7787 0.7639 0.8277 1.6171 0.8270 1.5904 0.8162 0.8015 0.8313 1.6780 0.7637 1.6204 0.8239 1.6148 0.7989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8774 0.8765 0.9270 0.9881 0.6605 0.1326 0.1237 0.7777 0.7646 0.1652 0.6631 0.6747 0.7439 0.1540 0.1538 0.6787 0.6910 0.1415 0.7633 0.6696 0.7512 0 1 0 2 0 3 0 4 4 5 4 12 5 15 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007828063 -781.208625965980 14.16240 -15.36761 -1.20520 1.74062 -0.10164 1.63899 1.58254 -2.09711 -0.51457 2.09847 5.33389 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4259,.0598,-.0422;-1.241,-1.2563,.4456;-1.114,.0648,-1.429;-2.7949,.3775,.0746;-.5908,.9497,.7115;-.7106,1.8762,.4304;1.415,-1.5567,2.5466;-.6749,3.4759,-1.1097;2.0868,-.1352,-.9646;1.208,-2.8732,-.2472;1.5094,-2.1617,-.8513;2.1797,.6658,.6032;1.2168,.8307,.6579;.2977,-2.6218,-.053;2.3014,-.1279,1.1605;-.993,3.5702,-.2059;-1.951,3.5258,-.2917;2.2219,-1.7377,2.0537;1.9056,-2.2215,1.2605;1.8984,-.6628,-1.7736;.9893,-.4238,-1.9864; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.9245747542 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 2.254e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.023 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4259,.0598,-.0422;-1.241,-1.2563,.4456;-1.114,.0648,-1.429;-2.7949,.3775,.0746;-.5908,.9497,.7115;-.7106,1.8762,.4304;1.415,-1.5567,2.5466;-.6749,3.4759,-1.1097;2.0868,-.1352,-.9646;1.208,-2.8732,-.2472;1.5094,-2.1617,-.8513;2.1797,.6658,.6032;1.2168,.8307,.6579;.2977,-2.6218,-.053;2.3014,-.1279,1.1605;-.993,3.5702,-.2059;-1.951,3.5258,-.2917;2.2219,-1.7377,2.0537;1.9056,-2.2215,1.2605;1.8984,-.6628,-1.7736;.9893,-.4238,-1.9864; 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 1507 GEPOL Volume 1038.9439 GEPOL Surface-area 768.8576 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27305100 651.92457475 -1433.19762576 -2397.79346989 964.59584414 -0.12511586 -1557.81199779 776.53894679 2.00609642 46.000060013249 46.000060013249 92.000120026498 -49.192273624381 -4.180722404873 -53.372996029253 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1417 -681.0585 -680.9257 -530.4603 -529.9599 -529.9547 -529.9266 -529.6875 -529.3342 -191.3348 -34.9668 -33.7190 -33.5937 -30.4257 -30.2675 -29.8742 -29.7872 -29.4135 -29.0550 -16.7134 -16.0414 -15.7502 -15.6290 -15.6169 -15.4837 -15.3233 -14.5977 -14.4409 -12.9971 -12.6224 -12.5379 -12.3910 -12.3001 -12.2201 -12.1061 -12.0512 -11.4825 -11.3849 -10.9667 -10.6074 -10.0634 -9.9003 -9.8706 -9.7746 -9.6219 -9.3303 3.2792 3.7990 4.8383 5.6479 6.1534 6.4687 6.8647 7.7540 8.1756 8.2801 8.9234 9.0001 9.4104 9.6639 10.5010 13.0474 13.6513 14.0651 15.4251 22.3883 23.3843 23.5481 23.9777 24.2401 25.1080 25.3886 25.8554 26.1524 26.2348 26.4278 27.3617 27.5611 27.8466 28.2415 28.6077 28.8827 29.4382 30.3410 30.6459 31.0126 31.1596 31.4271 31.5033 31.6801 32.2618 32.5150 32.9828 33.0876 33.2343 34.0007 34.0266 34.6162 35.1233 35.2534 35.4240 35.8666 36.8024 37.4259 37.5804 38.0863 39.9785 40.2317 40.7294 42.2228 42.8407 45.1078 46.9355 47.0371 47.5824 47.8806 48.0955 48.2356 48.3805 48.4803 48.6852 48.7088 48.8838 48.9272 48.9970 49.2222 49.3264 49.4588 49.5112 49.6619 49.7295 49.8795 50.2000 51.2434 52.1158 53.3129 53.4225 53.9582 54.9326 55.1472 56.0537 57.4991 64.0227 65.0464 66.3719 67.1347 67.4672 68.5596 69.2390 69.5748 70.4497 72.2993 72.7230 73.7667 74.5568 74.6846 74.8053 75.7233 84.6286 87.1019 89.3348 89.4834 271.0929 687.8283 688.9684 693.2353 693.8629 696.4125 696.7130 890.3500 891.1593 898.4607 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.645351 -0.425911 -0.434660 -0.426383 -0.794139 0.470077 0.454423 0.469865 0.450016 -0.923816 0.448792 -0.950164 0.456608 0.452591 0.442271 -0.870035 0.470423 -0.914269 0.452029 -0.924850 0.451781 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3546 9.4259 9.4347 9.4264 8.7941 0.5299 0.5456 0.5301 0.5500 8.9238 0.5512 8.9502 0.5434 0.5474 0.5577 8.8700 0.5296 8.9143 0.5480 8.9249 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6454 -0.4259 -0.4347 -0.4264 -0.7941 0.4701 0.4544 0.4699 0.4500 -0.9238 0.4488 -0.9502 0.4566 0.4526 0.4423 -0.8700 0.4704 -0.9143 0.4520 -0.9249 0.4518 3.7458 0.9691 0.9614 0.9613 1.8349 0.7898 0.7786 0.7639 0.8277 1.6170 0.8272 1.5905 0.8162 0.8017 0.8314 1.6777 0.7636 1.6203 0.8238 1.6148 0.7990 3.7458 0.9691 0.9614 0.9613 1.8349 0.7898 0.7786 0.7639 0.8277 1.6170 0.8272 1.5905 0.8162 0.8017 0.8314 1.6777 0.7636 1.6203 0.8238 1.6148 0.7990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8769 0.8765 0.9272 0.9888 0.6602 0.1324 0.1237 0.7778 0.7645 0.1650 0.6632 0.6750 0.7434 0.1539 0.1536 0.6789 0.6912 0.1414 0.7632 0.6696 0.7512 0 1 0 2 0 3 0 4 4 5 4 12 5 15 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007828794 -781.208645076611 14.19772 -15.39021 -1.19249 1.75878 -0.12271 1.63607 1.58767 -2.09992 -0.51225 2.08834 5.30814 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4259,.0598,-.0422;-1.241,-1.2563,.4456;-1.114,.0648,-1.429;-2.7949,.3775,.0746;-.5908,.9497,.7115;-.7106,1.8762,.4304;1.415,-1.5567,2.5466;-.6749,3.4759,-1.1097;2.0868,-.1352,-.9646;1.208,-2.8732,-.2472;1.5094,-2.1617,-.8513;2.1797,.6658,.6032;1.2168,.8307,.6579;.2977,-2.6218,-.053;2.3014,-.1279,1.1605;-.993,3.5702,-.2059;-1.951,3.5258,-.2917;2.2219,-1.7377,2.0537;1.9056,-2.2215,1.2605;1.8984,-.6628,-1.7736;.9893,-.4238,-1.9864; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.9245747542 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 2.254e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.4259,.0598,-.0422;-1.241,-1.2563,.4456;-1.114,.0648,-1.429;-2.7949,.3775,.0746;-.5908,.9497,.7115;-.7106,1.8762,.4304;1.415,-1.5567,2.5466;-.6749,3.4759,-1.1097;2.0868,-.1352,-.9646;1.208,-2.8732,-.2472;1.5094,-2.1617,-.8513;2.1797,.6658,.6032;1.2168,.8307,.6579;.2977,-2.6218,-.053;2.3014,-.1279,1.1605;-.993,3.5702,-.2059;-1.951,3.5258,-.2917;2.2219,-1.7377,2.0537;1.9056,-2.2215,1.2605;1.8984,-.6628,-1.7736;.9893,-.4238,-1.9864; 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 1507 GEPOL Volume 1038.9439 GEPOL Surface-area 768.8576 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27301249 651.92457475 -1433.19758725 -2397.79307577 964.59548852 -0.12512358 -1557.81132014 776.53830765 2.00609719 46.000059991104 46.000059991104 92.000119982208 -49.192386922650 -4.180725603671 -53.373112526321 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1453 -681.0637 -680.9290 -530.4505 -529.9675 -529.9533 -529.9228 -529.6846 -529.3154 -191.3343 -34.9681 -33.7205 -33.5953 -30.4222 -30.2677 -29.8732 -29.7877 -29.4122 -29.0492 -16.7123 -16.0387 -15.7499 -15.6291 -15.6171 -15.4827 -15.3221 -14.5986 -14.4411 -12.9956 -12.6235 -12.5361 -12.3914 -12.2987 -12.2204 -12.1057 -12.0520 -11.4835 -11.3858 -10.9682 -10.6041 -10.0591 -9.9012 -9.8702 -9.7746 -9.6210 -9.3252 3.2797 3.8001 4.8386 5.6478 6.1545 6.4698 6.8650 7.7541 8.1760 8.2807 8.9242 9.0003 9.4108 9.6650 10.5019 13.0476 13.6527 14.0653 15.4259 22.3885 23.3850 23.5487 23.9786 24.2400 25.1088 25.3890 25.8570 26.1531 26.2356 26.4293 27.3623 27.5621 27.8467 28.2419 28.6095 28.8828 29.4388 30.3416 30.6455 31.0149 31.1607 31.4278 31.5046 31.6807 32.2622 32.5149 32.9828 33.0873 33.2341 34.0008 34.0261 34.6160 35.1230 35.2533 35.4238 35.8671 36.8020 37.4261 37.5802 38.0859 39.9789 40.2333 40.7306 42.2229 42.8404 45.1084 46.9351 47.0371 47.5844 47.8819 48.0944 48.2364 48.3815 48.4826 48.6860 48.7119 48.8846 48.9275 48.9976 49.2228 49.3270 49.4593 49.5112 49.6618 49.7324 49.8796 50.2003 51.2456 52.1161 53.3127 53.4233 53.9588 54.9340 55.1494 56.0548 57.5001 64.0252 65.0485 66.3724 67.1349 67.4668 68.5602 69.2390 69.5769 70.4507 72.3008 72.7252 73.7664 74.5576 74.6841 74.8076 75.7254 84.6308 87.1020 89.3343 89.4831 271.0934 687.8306 688.9748 693.2376 693.8615 696.4156 696.7255 890.3462 891.1563 898.4572 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.645326 -0.425974 -0.434695 -0.426380 -0.793934 0.469996 0.454427 0.469861 0.450031 -0.923956 0.448778 -0.950109 0.456529 0.452676 0.442229 -0.869949 0.470407 -0.914229 0.452035 -0.924839 0.451771 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3547 9.4260 9.4347 9.4264 8.7939 0.5300 0.5456 0.5301 0.5500 8.9240 0.5512 8.9501 0.5435 0.5473 0.5578 8.8699 0.5296 8.9142 0.5480 8.9248 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6453 -0.4260 -0.4347 -0.4264 -0.7939 0.4700 0.4544 0.4699 0.4500 -0.9240 0.4488 -0.9501 0.4565 0.4527 0.4422 -0.8699 0.4704 -0.9142 0.4520 -0.9248 0.4518 3.7458 0.9690 0.9613 0.9613 1.8351 0.7899 0.7786 0.7639 0.8276 1.6168 0.8272 1.5905 0.8163 0.8017 0.8314 1.6778 0.7637 1.6203 0.8238 1.6148 0.7990 3.7458 0.9690 0.9613 0.9613 1.8351 0.7899 0.7786 0.7639 0.8276 1.6168 0.8272 1.5905 0.8163 0.8017 0.8314 1.6778 0.7637 1.6203 0.8238 1.6148 0.7990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8767 0.8764 0.9272 0.9891 0.6602 0.1324 0.1239 0.7778 0.7645 0.1649 0.6633 0.6751 0.7432 0.1539 0.1535 0.6790 0.6912 0.1414 0.7632 0.6697 0.7512 0 1 0 2 0 3 0 4 4 5 4 12 5 15 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.007828794 -781.208606565846 14.19772 -15.39042 -1.19270 1.75878 -0.12226 1.63652 1.58767 -2.09979 -0.51212 2.08878 5.30927