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:-1.5949,-.389,-.3867;-2.7247,-.7208,-1.1637;-1.3588,1.002,-.562;-1.9192,-.6168,.9682;-.448,-1.1796,-.7414;.087,-.7654,-1.4493;1.5797,-2.4992,1.2885;.3171,1.9912,.2645;-.449,.1831,2.6069;2.9062,.549,-.3759;2.3217,1.2069,.0567;1.2571,.0895,-2.5145;1.9023,.2802,-1.797;2.6886,-.2723,.0908;.7949,.9241,-2.6431;1.0438,2.1837,.8686;.8711,1.5821,1.6227;1.5238,-1.5665,1.0588;.7798,-1.4913,.4141;.4863,.2824,2.816;.9069,-.4348,2.2975; 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 669.5539403827 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 2.168e-02 Time for diagonalization 0.016 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 0.030 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:-1.5949,-.389,-.3867;-2.7247,-.7208,-1.1637;-1.3588,1.002,-.562;-1.9192,-.6168,.9682;-.448,-1.1796,-.7414;.087,-.7654,-1.4493;1.5797,-2.4992,1.2885;.3171,1.9912,.2645;-.449,.1831,2.6069;2.9062,.549,-.3759;2.3217,1.2069,.0567;1.2571,.0895,-2.5145;1.9023,.2802,-1.797;2.6886,-.2723,.0908;.7949,.9241,-2.6431;1.0438,2.1837,.8686;.8711,1.5821,1.6227;1.5238,-1.5665,1.0588;.7798,-1.4913,.4141;.4863,.2824,2.816;.9069,-.4348,2.2975; 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 1500 GEPOL Volume 1030.1180 GEPOL Surface-area 744.4213 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.28047348 669.55394038 -1450.83441386 -2432.84573330 982.01131944 -0.11733396 -1557.80368606 776.52321258 2.00612636 46.000055208491 46.000055208491 92.000110416981 -49.191632054567 -4.184285206298 -53.375917260865 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 -681.1628 -681.0584 -680.8937 -530.1772 -530.0107 -529.9631 -529.9540 -529.8618 -529.3486 -191.3479 -34.9707 -33.7271 -33.5890 -30.3541 -30.0660 -30.0065 -29.7491 -29.5176 -29.0461 -16.7118 -16.0973 -15.7427 -15.7271 -15.6528 -15.5243 -15.3031 -14.5840 -14.4940 -13.0617 -12.8068 -12.5653 -12.3748 -12.3081 -12.1839 -12.0670 -11.8347 -11.4162 -11.3852 -10.9594 -10.5260 -10.0522 -9.9083 -9.8508 -9.8210 -9.7218 -9.3680 3.0894 4.3641 4.7914 5.7854 6.3360 6.6981 7.4307 7.9069 8.0666 8.5934 8.9016 9.0674 9.3290 9.5184 10.6885 13.3558 13.6174 13.9801 15.4569 22.6953 23.0827 23.6444 24.1144 24.3053 24.9405 25.5821 25.6954 26.2156 26.5429 26.7440 27.3984 27.6471 27.9428 28.3912 28.8639 29.2838 29.7346 30.2693 30.8571 30.9685 31.2351 31.4545 31.9233 32.3736 32.7329 32.7436 33.0576 33.4475 33.7645 34.3213 34.4544 34.8706 35.0707 35.4137 35.7252 36.2863 36.9753 37.5288 37.9731 38.0219 38.4827 39.7329 41.1762 41.8623 42.9291 45.1130 46.2663 46.8492 47.5450 48.0234 48.1405 48.3416 48.3822 48.4856 48.6245 48.8284 48.9001 48.9906 49.1921 49.2649 49.4095 49.4532 49.6050 49.6939 50.2248 50.6390 51.4569 51.8066 52.5566 52.7578 52.9965 54.2235 54.7738 55.2305 55.6646 57.3513 63.7903 66.1002 66.7089 67.6143 68.2934 68.8798 69.3872 70.0061 70.4049 72.1003 74.0290 74.0874 74.3972 74.5210 75.0276 76.0236 84.5567 87.2936 89.2434 89.3802 271.0521 687.7527 691.6841 692.5811 694.8729 695.8677 697.2450 890.2731 891.0663 898.5458 -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 0.657667 -0.423182 -0.435273 -0.427424 -0.803955 0.469212 0.465744 0.452701 0.453729 -0.933010 0.448724 -0.916422 0.453035 0.448133 0.455380 -0.925658 0.449403 -0.908806 0.479050 -0.916023 0.456976 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 4.3423 9.4232 9.4353 9.4274 8.8040 0.5308 0.5343 0.5473 0.5463 8.9330 0.5513 8.9164 0.5470 0.5519 0.5446 8.9257 0.5506 8.9088 0.5209 8.9160 0.5430 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 0.6577 -0.4232 -0.4353 -0.4274 -0.8040 0.4692 0.4657 0.4527 0.4537 -0.9330 0.4487 -0.9164 0.4530 0.4481 0.4554 -0.9257 0.4494 -0.9088 0.4791 -0.9160 0.4570 3.7279 0.9660 0.9641 0.9632 1.8243 0.7978 0.7690 0.8031 0.7926 1.6091 0.8259 1.6204 0.8239 0.8149 0.7789 1.6136 0.8256 1.6679 0.7926 1.6272 0.8162 3.7279 0.9660 0.9641 0.9632 1.8243 0.7978 0.7690 0.8031 0.7926 1.6091 0.8259 1.6204 0.8239 0.8149 0.7789 1.6136 0.8256 1.6679 0.7926 1.6272 0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9363 0.8606 0.8940 0.9732 0.6427 0.1535 0.1469 0.7662 0.7410 0.7582 0.6778 0.1626 0.7231 0.1493 0.6604 0.7757 0.6772 0.1503 0.6283 0.1388 0.6768 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 15 8 19 9 10 9 12 9 13 10 15 11 12 11 14 15 16 16 19 17 18 17 20 19 20 -0.008517851 -781.211754658384 18.37378 -17.39412 0.97966 1.43398 -2.04094 -0.60695 3.51469 -2.99828 0.51641 1.26286 3.20993 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:-1.5952,-.3891,-.3874;-2.7247,-.7181,-1.1662;-1.3561,1.0013,-.562;-1.9216,-.6162,.9669;-.4491,-1.181,-.7413;.087,-.7674,-1.4491;1.5806,-2.4984,1.2886;.3158,1.9871,.2638;-.4481,.1826,2.6117;2.9055,.5503,-.376;2.322,1.2076,.0589;1.2555,.0901,-2.5153;1.9029,.2775,-1.7987;2.6896,-.2715,.0906;.795,.9256,-2.6408;1.0415,2.1849,.8673;.8734,1.5828,1.6224;1.524,-1.5659,1.0586;.7798,-1.4914,.4141;.4878,.2834,2.8152;.9064,-.436,2.2985; 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 669.5522980087 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 2.167e-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 0.015 sec Total time needed 0.025 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:-1.5952,-.3891,-.3874;-2.7247,-.7181,-1.1662;-1.3561,1.0013,-.562;-1.9216,-.6162,.9669;-.4491,-1.181,-.7413;.087,-.7674,-1.4491;1.5806,-2.4984,1.2886;.3158,1.9871,.2638;-.4481,.1826,2.6117;2.9055,.5503,-.376;2.322,1.2076,.0589;1.2555,.0901,-2.5153;1.9029,.2775,-1.7987;2.6896,-.2715,.0906;.795,.9256,-2.6408;1.0415,2.1849,.8673;.8734,1.5828,1.6224;1.524,-1.5659,1.0586;.7798,-1.4914,.4141;.4878,.2834,2.8152;.9064,-.436,2.2985; 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 1501 GEPOL Volume 1030.1984 GEPOL Surface-area 744.5614 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.28051793 669.55229801 -1450.83281594 -2432.84898995 982.01617401 -0.11731078 -1557.80539633 776.52487840 2.00612426 46.000051579757 46.000051579757 92.000103159515 -49.191604777863 -4.184275981584 -53.375880759447 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 -681.1686 -681.0614 -680.8933 -530.1764 -530.0236 -529.9714 -529.9446 -529.8624 -529.3428 -191.3464 -34.9726 -33.7293 -33.5893 -30.3548 -30.0691 -30.0041 -29.7531 -29.5163 -29.0434 -16.7115 -16.0971 -15.7437 -15.7329 -15.6564 -15.5234 -15.3009 -14.5850 -14.4947 -13.0621 -12.8083 -12.5637 -12.3795 -12.3091 -12.1839 -12.0669 -11.8341 -11.4167 -11.3858 -10.9603 -10.5248 -10.0527 -9.9095 -9.8526 -9.8211 -9.7206 -9.3660 3.0899 4.3651 4.7921 5.7869 6.3344 6.6969 7.4302 7.9094 8.0624 8.5892 8.8966 9.0653 9.3304 9.5130 10.6909 13.3589 13.6137 13.9807 15.4585 22.6977 23.0882 23.6457 24.1077 24.3041 24.9421 25.5800 25.6958 26.2168 26.5423 26.7440 27.3961 27.6457 27.9398 28.3907 28.8640 29.2790 29.7326 30.2761 30.8560 30.9559 31.2338 31.4650 31.9186 32.3699 32.7296 32.7484 33.0567 33.4453 33.7649 34.3144 34.4553 34.8758 35.0734 35.4154 35.7276 36.2822 36.9745 37.5307 37.9715 38.0157 38.4686 39.7412 41.1384 41.8483 42.9470 45.1187 46.2726 46.8492 47.5518 48.0255 48.1411 48.3408 48.3787 48.4865 48.6230 48.8250 48.8985 48.9884 49.1891 49.2627 49.4147 49.4469 49.6048 49.6959 50.2324 50.6379 51.4534 51.8112 52.5562 52.7590 53.0033 54.2256 54.7800 55.2251 55.6609 57.3454 63.7943 66.1019 66.7138 67.6069 68.2914 68.8745 69.3903 70.0031 70.3997 72.1038 74.0383 74.0969 74.3753 74.5312 75.0057 76.0119 84.5628 87.2962 89.2518 89.3777 271.0574 687.7522 691.6655 692.5814 694.8588 695.8595 697.2398 890.2744 891.0657 898.5445 -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 0.657597 -0.423233 -0.435186 -0.427375 -0.803869 0.469199 0.465724 0.452647 0.453781 -0.932969 0.448651 -0.916441 0.453046 0.448145 0.455401 -0.925871 0.449405 -0.908762 0.479007 -0.915969 0.457073 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 4.3424 9.4232 9.4352 9.4274 8.8039 0.5308 0.5343 0.5474 0.5462 8.9330 0.5513 8.9164 0.5470 0.5519 0.5446 8.9259 0.5506 8.9088 0.5210 8.9160 0.5429 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 0.6576 -0.4232 -0.4352 -0.4274 -0.8039 0.4692 0.4657 0.4526 0.4538 -0.9330 0.4487 -0.9164 0.4530 0.4481 0.4554 -0.9259 0.4494 -0.9088 0.4790 -0.9160 0.4571 3.7280 0.9659 0.9642 0.9632 1.8245 0.7978 0.7690 0.8034 0.7924 1.6091 0.8260 1.6203 0.8239 0.8148 0.7790 1.6133 0.8256 1.6679 0.7927 1.6272 0.8161 3.7280 0.9659 0.9642 0.9632 1.8245 0.7978 0.7690 0.8034 0.7924 1.6091 0.8260 1.6203 0.8239 0.8148 0.7790 1.6133 0.8256 1.6679 0.7927 1.6272 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9362 0.8603 0.8944 0.9732 0.6428 0.1535 0.1468 0.7662 0.7407 0.7584 0.6779 0.1624 0.7232 0.1493 0.6606 0.7756 0.6772 0.1502 0.6284 0.1389 0.6767 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 15 8 19 9 10 9 12 9 13 10 15 11 12 11 14 15 16 16 19 17 18 17 20 19 20 -0.008516827 -781.211808156279 18.37980 -17.39168 0.98812 1.42196 -2.04253 -0.62057 3.53068 -3.00087 0.52981 1.28148 3.25726 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:-1.5956,-.3891,-.3877;-2.7251,-.7193,-1.1661;-1.3577,1.0014,-.5631;-1.9215,-.6158,.9667;-.4492,-1.1806,-.7415;.0864,-.767,-1.4496;1.5802,-2.4985,1.2885;.3165,1.9898,.2644;-.4474,.1828,2.6112;2.9068,.5498,-.3754;2.322,1.2075,.0571;1.2566,.0895,-2.515;1.9023,.2799,-1.7977;2.689,-.2717,.091;.7947,.9237,-2.6433;1.0431,2.1834,.8683;.8712,1.5823,1.6232;1.5238,-1.5659,1.0588;.7798,-1.4912,.4141;.4881,.2823,2.8171;.9078,-.4351,2.2985; 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 669.4754596737 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 2.168e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 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:-1.5956,-.3891,-.3877;-2.7251,-.7193,-1.1661;-1.3577,1.0014,-.5631;-1.9215,-.6158,.9667;-.4492,-1.1806,-.7415;.0864,-.767,-1.4496;1.5802,-2.4985,1.2885;.3165,1.9898,.2644;-.4474,.1828,2.6112;2.9068,.5498,-.3754;2.322,1.2075,.0571;1.2566,.0895,-2.515;1.9023,.2799,-1.7977;2.689,-.2717,.091;.7947,.9237,-2.6433;1.0431,2.1834,.8683;.8712,1.5823,1.6232;1.5238,-1.5659,1.0588;.7798,-1.4912,.4141;.4881,.2823,2.8171;.9078,-.4351,2.2985; 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 1500 GEPOL Volume 1030.2401 GEPOL Surface-area 744.6453 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.28041620 669.47545967 -1450.75587588 -2432.69104333 981.93516745 -0.11734936 -1557.80436522 776.52394901 2.00612533 46.000054085053 46.000054085053 92.000108170106 -49.191800681029 -4.184267199876 -53.376067880904 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 -681.1550 -681.0612 -680.8930 -530.1795 -530.0047 -529.9593 -529.9580 -529.8597 -529.3516 -191.3462 -34.9705 -33.7260 -33.5884 -30.3544 -30.0663 -30.0067 -29.7504 -29.5169 -29.0465 -16.7112 -16.0977 -15.7444 -15.7295 -15.6556 -15.5232 -15.3021 -14.5836 -14.4939 -13.0610 -12.8061 -12.5633 -12.3744 -12.3074 -12.1834 -12.0664 -11.8338 -11.4149 -11.3850 -10.9584 -10.5252 -10.0530 -9.9083 -9.8504 -9.8209 -9.7213 -9.3685 3.0890 4.3651 4.7905 5.7850 6.3351 6.6966 7.4312 7.9081 8.0641 8.5919 8.8992 9.0629 9.3292 9.5135 10.6892 13.3591 13.6148 13.9795 15.4594 22.6984 23.0866 23.6451 24.1147 24.3072 24.9425 25.5844 25.6959 26.2178 26.5428 26.7448 27.3979 27.6466 27.9412 28.3886 28.8632 29.2798 29.7325 30.2721 30.8544 30.9608 31.2334 31.4578 31.9200 32.3707 32.7324 32.7434 33.0570 33.4444 33.7640 34.3161 34.4528 34.8717 35.0727 35.4150 35.7272 36.2817 36.9756 37.5312 37.9730 38.0187 38.4759 39.7357 41.1468 41.8549 42.9329 45.1174 46.2729 46.8521 47.5487 48.0260 48.1411 48.3416 48.3827 48.4846 48.6233 48.8269 48.8998 48.9906 49.1909 49.2634 49.4118 49.4536 49.6069 49.6951 50.2290 50.6368 51.4569 51.8075 52.5538 52.7562 52.9979 54.2265 54.7751 55.2295 55.6632 57.3516 63.7952 66.1035 66.7126 67.6127 68.2981 68.8806 69.3887 70.0028 70.3971 72.1029 74.0309 74.0846 74.3918 74.5220 75.0184 76.0099 84.5599 87.2937 89.2534 89.3790 271.0577 687.7524 691.6798 692.5737 694.8656 695.8631 697.2323 890.2816 891.0663 898.5478 -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 0.657470 -0.423271 -0.435215 -0.427292 -0.803877 0.469195 0.465750 0.452714 0.453716 -0.933048 0.448653 -0.916347 0.453030 0.448121 0.455348 -0.925800 0.449463 -0.908742 0.478999 -0.915893 0.457027 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 4.3425 9.4233 9.4352 9.4273 8.8039 0.5308 0.5342 0.5473 0.5463 8.9330 0.5513 8.9163 0.5470 0.5519 0.5447 8.9258 0.5505 8.9087 0.5210 8.9159 0.5430 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 0.6575 -0.4233 -0.4352 -0.4273 -0.8039 0.4692 0.4658 0.4527 0.4537 -0.9330 0.4487 -0.9163 0.4530 0.4481 0.4553 -0.9258 0.4495 -0.9087 0.4790 -0.9159 0.4570 3.7282 0.9658 0.9641 0.9633 1.8245 0.7978 0.7689 0.8032 0.7925 1.6090 0.8260 1.6204 0.8239 0.8149 0.7790 1.6135 0.8255 1.6680 0.7927 1.6273 0.8162 3.7282 0.9658 0.9641 0.9633 1.8245 0.7978 0.7689 0.8032 0.7925 1.6090 0.8260 1.6204 0.8239 0.8149 0.7790 1.6135 0.8255 1.6680 0.7927 1.6273 0.8162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9362 0.8605 0.8946 0.9732 0.6429 0.1535 0.1468 0.7662 0.7408 0.7585 0.6778 0.1624 0.7232 0.1494 0.6606 0.7757 0.6772 0.1501 0.6285 0.1389 0.6767 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 15 8 19 9 10 9 12 9 13 10 15 11 12 11 14 15 16 16 19 17 18 17 20 19 20 -0.008514716 -781.211737893895 18.37943 -17.39848 0.98095 1.42905 -2.03972 -0.61067 3.52845 -3.00650 0.52195 1.26791 3.22278 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:-1.5956,-.3888,-.3882;-2.725,-.7191,-1.1667;-1.3578,1.002,-.563;-1.9214,-.6163,.966;-.4493,-1.1804,-.7421;.0861,-.7667,-1.4501;1.5802,-2.4985,1.2883;.3159,1.9876,.2643;-.4469,.1836,2.6136;2.9064,.5501,-.3756;2.3217,1.2077,.0572;1.2566,.0893,-2.5152;1.9023,.2788,-1.7979;2.6896,-.2712,.0915;.7953,.9241,-2.6431;1.0418,2.1837,.8682;.872,1.5819,1.623;1.5237,-1.5658,1.0587;.7795,-1.491,.4143;.4892,.2828,2.8175;.9077,-.4353,2.2988; 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 669.4579163450 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 2.168e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 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:-1.5956,-.3888,-.3882;-2.725,-.7191,-1.1667;-1.3578,1.002,-.563;-1.9214,-.6163,.966;-.4493,-1.1804,-.7421;.0861,-.7667,-1.4501;1.5802,-2.4985,1.2883;.3159,1.9876,.2643;-.4469,.1836,2.6136;2.9064,.5501,-.3756;2.3217,1.2077,.0572;1.2566,.0893,-2.5152;1.9023,.2788,-1.7979;2.6896,-.2712,.0915;.7953,.9241,-2.6431;1.0418,2.1837,.8682;.872,1.5819,1.623;1.5237,-1.5658,1.0587;.7795,-1.491,.4143;.4892,.2828,2.8175;.9077,-.4353,2.2988; 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 1500 GEPOL Volume 1030.3280 GEPOL Surface-area 744.7668 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.28047416 669.45791635 -1450.73839051 -2432.65696713 981.91857662 -0.11737571 -1557.80492673 776.52445257 2.00612475 46.000052586177 46.000052586177 92.000105172353 -49.191644423024 -4.184252073802 -53.375896496827 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 -681.1719 -681.0572 -680.8923 -530.1762 -530.0193 -529.9685 -529.9462 -529.8638 -529.3435 -191.3457 -34.9717 -33.7289 -33.5882 -30.3545 -30.0683 -30.0048 -29.7521 -29.5170 -29.0447 -16.7106 -16.0971 -15.7438 -15.7308 -15.6568 -15.5241 -15.3019 -14.5844 -14.4934 -13.0615 -12.8071 -12.5637 -12.3771 -12.3083 -12.1833 -12.0667 -11.8341 -11.4161 -11.3855 -10.9597 -10.5261 -10.0528 -9.9092 -9.8515 -9.8211 -9.7223 -9.3661 3.0884 4.3638 4.7897 5.7854 6.3348 6.6958 7.4302 7.9079 8.0642 8.5876 8.8983 9.0653 9.3289 9.5144 10.6895 13.3584 13.6166 13.9792 15.4597 22.6982 23.0874 23.6447 24.1113 24.3064 24.9410 25.5812 25.6968 26.2170 26.5423 26.7451 27.3958 27.6486 27.9395 28.3885 28.8641 29.2774 29.7318 30.2728 30.8553 30.9557 31.2347 31.4607 31.9181 32.3702 32.7317 32.7448 33.0563 33.4449 33.7643 34.3162 34.4535 34.8720 35.0724 35.4141 35.7245 36.2783 36.9743 37.5286 37.9719 38.0185 38.4732 39.7347 41.1262 41.8565 42.9438 45.1161 46.2699 46.8493 47.5503 48.0256 48.1413 48.3404 48.3812 48.4856 48.6229 48.8255 48.8999 48.9899 49.1899 49.2623 49.4129 49.4506 49.6051 49.6940 50.2311 50.6387 51.4524 51.8092 52.5541 52.7559 53.0008 54.2262 54.7781 55.2293 55.6647 57.3495 63.7942 66.1071 66.7112 67.6139 68.2921 68.8763 69.3884 69.9998 70.4037 72.1036 74.0355 74.0832 74.3867 74.5199 75.0140 76.0084 84.5582 87.2949 89.2489 89.3800 271.0559 687.7503 691.6699 692.5814 694.8596 695.8639 697.2387 890.2734 891.0662 898.5438 -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 0.657499 -0.423297 -0.435274 -0.427282 -0.803842 0.469160 0.465746 0.452690 0.453758 -0.933002 0.448664 -0.916382 0.452994 0.448116 0.455421 -0.925820 0.449385 -0.908703 0.478977 -0.915898 0.457089 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 4.3425 9.4233 9.4353 9.4273 8.8038 0.5308 0.5343 0.5473 0.5462 8.9330 0.5513 8.9164 0.5470 0.5519 0.5446 8.9258 0.5506 8.9087 0.5210 8.9159 0.5429 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 0.6575 -0.4233 -0.4353 -0.4273 -0.8038 0.4692 0.4657 0.4527 0.4538 -0.9330 0.4487 -0.9164 0.4530 0.4481 0.4554 -0.9258 0.4494 -0.9087 0.4790 -0.9159 0.4571 3.7282 0.9658 0.9641 0.9633 1.8245 0.7978 0.7689 0.8033 0.7924 1.6090 0.8260 1.6204 0.8239 0.8148 0.7789 1.6134 0.8256 1.6680 0.7927 1.6273 0.8161 3.7282 0.9658 0.9641 0.9633 1.8245 0.7978 0.7689 0.8033 0.7924 1.6090 0.8260 1.6204 0.8239 0.8148 0.7789 1.6134 0.8256 1.6680 0.7927 1.6273 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9361 0.8603 0.8948 0.9732 0.6429 0.1534 0.1467 0.7662 0.7407 0.7586 0.6779 0.1624 0.7232 0.1493 0.6607 0.7756 0.6773 0.1502 0.6285 0.1389 0.6767 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 15 8 19 9 10 9 12 9 13 10 15 11 12 11 14 15 16 16 19 17 18 17 20 19 20 -0.008514422 -781.211803594979 18.38055 -17.39741 0.98314 1.42616 -2.03972 -0.61356 3.53375 -3.00828 0.52547 1.27245 3.23432 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:-1.5959,-.3887,-.389;-2.725,-.7178,-1.1684;-1.3566,1.0018,-.5639;-1.9228,-.6154,.965;-.4499,-1.1811,-.7422;.086,-.7679,-1.4501;1.5806,-2.498,1.2885;.3144,1.987,.2647;-.4458,.183,2.6169;2.9065,.5505,-.3756;2.3219,1.2077,.0579;1.2563,.0892,-2.5155;1.9025,.2786,-1.7986;2.6893,-.2713,.0905;.795,.9241,-2.6429;1.0412,2.1828,.8677;.8711,1.5823,1.6234;1.5235,-1.5654,1.059;.7798,-1.4912,.414;.4907,.2832,2.8186;.9088,-.435,2.2996; 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 669.4276027460 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 2.168e-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:-1.5959,-.3887,-.389;-2.725,-.7178,-1.1684;-1.3566,1.0018,-.5639;-1.9228,-.6154,.965;-.4499,-1.1811,-.7422;.086,-.7679,-1.4501;1.5806,-2.498,1.2885;.3144,1.987,.2647;-.4458,.183,2.6169;2.9065,.5505,-.3756;2.3219,1.2077,.0579;1.2563,.0892,-2.5155;1.9025,.2786,-1.7986;2.6893,-.2713,.0905;.795,.9241,-2.6429;1.0412,2.1828,.8677;.8711,1.5823,1.6234;1.5235,-1.5654,1.059;.7798,-1.4912,.414;.4907,.2832,2.8186;.9088,-.435,2.2996; 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 1501 GEPOL Volume 1030.4146 GEPOL Surface-area 744.8818 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.28042499 669.42760275 -1450.70802773 -2432.60067035 981.89264261 -0.11736635 -1557.80451131 776.52408632 2.00612517 46.000051592510 46.000051592510 92.000103185021 -49.191721554738 -4.184244123014 -53.375965677751 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 -681.1576 -681.0598 -680.8927 -530.1805 -530.0105 -529.9635 -529.9554 -529.8589 -529.3491 -191.3457 -34.9701 -33.7262 -33.5878 -30.3544 -30.0666 -30.0065 -29.7508 -29.5167 -29.0462 -16.7103 -16.0974 -15.7455 -15.7301 -15.6560 -15.5230 -15.3010 -14.5832 -14.4927 -13.0608 -12.8069 -12.5627 -12.3761 -12.3069 -12.1828 -12.0664 -11.8331 -11.4145 -11.3850 -10.9584 -10.5256 -10.0537 -9.9089 -9.8512 -9.8208 -9.7206 -9.3676 3.0889 4.3639 4.7885 5.7855 6.3344 6.6940 7.4309 7.9095 8.0631 8.5864 8.8969 9.0645 9.3303 9.5131 10.6879 13.3596 13.6130 13.9776 15.4586 22.6986 23.0902 23.6458 24.1108 24.3066 24.9421 25.5817 25.6963 26.2178 26.5400 26.7464 27.3962 27.6469 27.9394 28.3874 28.8664 29.2758 29.7309 30.2760 30.8546 30.9515 31.2336 31.4627 31.9169 32.3709 32.7314 32.7460 33.0569 33.4436 33.7646 34.3112 34.4534 34.8725 35.0751 35.4158 35.7271 36.2781 36.9746 37.5297 37.9711 38.0157 38.4659 39.7378 41.1037 41.8503 42.9445 45.1183 46.2718 46.8500 47.5510 48.0278 48.1413 48.3411 48.3820 48.4840 48.6220 48.8261 48.8994 48.9897 49.1895 49.2619 49.4108 49.4516 49.6052 49.6945 50.2355 50.6358 51.4562 51.8095 52.5528 52.7562 53.0001 54.2280 54.7783 55.2277 55.6650 57.3489 63.7945 66.1065 66.7129 67.6132 68.2927 68.8717 69.3945 69.9971 70.3991 72.1032 74.0314 74.0901 74.3852 74.5279 75.0108 76.0021 84.5590 87.2934 89.2524 89.3779 271.0568 687.7508 691.6704 692.5747 694.8585 695.8625 697.2295 890.2800 891.0651 898.5451 -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 0.657474 -0.423343 -0.435272 -0.427239 -0.803841 0.469164 0.465763 0.452706 0.453748 -0.933019 0.448648 -0.916340 0.452964 0.448095 0.455415 -0.925926 0.449407 -0.908676 0.478962 -0.915795 0.457106 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 4.3425 9.4233 9.4353 9.4272 8.8038 0.5308 0.5342 0.5473 0.5463 8.9330 0.5514 8.9163 0.5470 0.5519 0.5446 8.9259 0.5506 8.9087 0.5210 8.9158 0.5429 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 0.6575 -0.4233 -0.4353 -0.4272 -0.8038 0.4692 0.4658 0.4527 0.4537 -0.9330 0.4486 -0.9163 0.4530 0.4481 0.4554 -0.9259 0.4494 -0.9087 0.4790 -0.9158 0.4571 3.7282 0.9657 0.9641 0.9633 1.8245 0.7978 0.7689 0.8033 0.7922 1.6090 0.8260 1.6204 0.8239 0.8149 0.7789 1.6133 0.8256 1.6680 0.7927 1.6274 0.8161 3.7282 0.9657 0.9641 0.9633 1.8245 0.7978 0.7689 0.8033 0.7922 1.6090 0.8260 1.6204 0.8239 0.8149 0.7789 1.6133 0.8256 1.6680 0.7927 1.6274 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9361 0.8601 0.8951 0.9732 0.6430 0.1534 0.1467 0.7661 0.7406 0.7588 0.6779 0.1623 0.7233 0.1493 0.6608 0.7756 0.6772 0.1502 0.6286 0.1389 0.6766 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 15 8 19 9 10 9 12 9 13 10 15 11 12 11 14 15 16 16 19 17 18 17 20 19 20 -0.008512796 -781.211770440871 18.38158 -17.39843 0.98315 1.42143 -2.03744 -0.61601 3.54411 -3.01450 0.52961 1.27536 3.24170 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:-1.596,-.3886,-.3894;-2.7251,-.7179,-1.1688;-1.3568,1.0019,-.5648;-1.923,-.6148,.9647;-.4499,-1.1809,-.7423;.086,-.7679,-1.4504;1.5803,-2.4979,1.2884;.3144,1.9861,.2648;-.445,.1835,2.6178;2.9065,.5507,-.3754;2.3212,1.208,.0572;1.2566,.089,-2.5157;1.9023,.279,-1.7985;2.6895,-.2709,.0911;.7951,.9235,-2.6438;1.0406,2.1828,.8682;.8716,1.5813,1.6234;1.5236,-1.5653,1.0588;.7793,-1.4907,.4146;.4914,.2827,2.8196;.909,-.4354,2.3001; 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 669.3922755603 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 2.168e-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 0.015 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:-1.596,-.3886,-.3894;-2.7251,-.7179,-1.1688;-1.3568,1.0019,-.5648;-1.923,-.6148,.9647;-.4499,-1.1809,-.7423;.086,-.7679,-1.4504;1.5803,-2.4979,1.2884;.3144,1.9861,.2648;-.445,.1835,2.6178;2.9065,.5507,-.3754;2.3212,1.208,.0572;1.2566,.089,-2.5157;1.9023,.279,-1.7985;2.6895,-.2709,.0911;.7951,.9235,-2.6438;1.0406,2.1828,.8682;.8716,1.5813,1.6234;1.5236,-1.5653,1.0588;.7793,-1.4907,.4146;.4914,.2827,2.8196;.909,-.4354,2.3001; 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 1500 GEPOL Volume 1030.4386 GEPOL Surface-area 744.9233 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.28042873 669.39227556 -1450.67270429 -2432.52629411 981.85358982 -0.11739394 -1557.80472330 776.52429457 2.00612490 46.000051881304 46.000051881304 92.000103762607 -49.191694054662 -4.184229851260 -53.375923905922 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 -681.1673 -681.0584 -680.8923 -530.1771 -530.0181 -529.9672 -529.9452 -529.8625 -529.3450 -191.3455 -34.9712 -33.7277 -33.5880 -30.3546 -30.0683 -30.0047 -29.7526 -29.5165 -29.0450 -16.7101 -16.0972 -15.7446 -15.7311 -15.6578 -15.5236 -15.3008 -14.5839 -14.4931 -13.0612 -12.8064 -12.5627 -12.3770 -12.3079 -12.1825 -12.0666 -11.8338 -11.4151 -11.3856 -10.9591 -10.5254 -10.0533 -9.9093 -9.8513 -9.8208 -9.7221 -9.3665 3.0880 4.3635 4.7882 5.7847 6.3349 6.6934 7.4305 7.9086 8.0631 8.5853 8.8966 9.0631 9.3294 9.5128 10.6904 13.3599 13.6125 13.9793 15.4598 22.6995 23.0893 23.6454 24.1115 24.3076 24.9418 25.5816 25.6966 26.2184 26.5411 26.7460 27.3955 27.6498 27.9391 28.3859 28.8653 29.2743 29.7317 30.2746 30.8531 30.9479 31.2337 31.4640 31.9159 32.3702 32.7317 32.7448 33.0559 33.4424 33.7644 34.3119 34.4530 34.8719 35.0744 35.4153 35.7255 36.2767 36.9742 37.5293 37.9722 38.0160 38.4688 39.7356 41.0998 41.8509 42.9511 45.1183 46.2719 46.8501 47.5531 48.0273 48.1420 48.3402 48.3818 48.4849 48.6220 48.8251 48.9001 48.9900 49.1897 49.2614 49.4131 49.4514 49.6054 49.6944 50.2351 50.6358 51.4524 51.8083 52.5510 52.7545 53.0010 54.2285 54.7793 55.2287 55.6654 57.3497 63.7948 66.1060 66.7137 67.6161 68.2923 68.8745 69.3912 69.9968 70.3989 72.1040 74.0350 74.0804 74.3857 74.5186 75.0099 76.0025 84.5592 87.2928 89.2533 89.3775 271.0564 687.7508 691.6661 692.5802 694.8540 695.8647 697.2314 890.2764 891.0654 898.5436 -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 0.657467 -0.423356 -0.435345 -0.427182 -0.803788 0.469143 0.465763 0.452702 0.453741 -0.933021 0.448641 -0.916347 0.452972 0.448091 0.455409 -0.925913 0.449379 -0.908647 0.478942 -0.915794 0.457143 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 4.3425 9.4234 9.4353 9.4272 8.8038 0.5309 0.5342 0.5473 0.5463 8.9330 0.5514 8.9163 0.5470 0.5519 0.5446 8.9259 0.5506 8.9086 0.5211 8.9158 0.5429 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 0.6575 -0.4234 -0.4353 -0.4272 -0.8038 0.4691 0.4658 0.4527 0.4537 -0.9330 0.4486 -0.9163 0.4530 0.4481 0.4554 -0.9259 0.4494 -0.9086 0.4789 -0.9158 0.4571 3.7282 0.9657 0.9640 0.9634 1.8246 0.7978 0.7689 0.8034 0.7922 1.6090 0.8260 1.6204 0.8239 0.8149 0.7789 1.6133 0.8256 1.6681 0.7927 1.6273 0.8160 3.7282 0.9657 0.9640 0.9634 1.8246 0.7978 0.7689 0.8034 0.7922 1.6090 0.8260 1.6204 0.8239 0.8149 0.7789 1.6133 0.8256 1.6681 0.7927 1.6273 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9360 0.8599 0.8953 0.9733 0.6431 0.1534 0.1466 0.7661 0.7405 0.7589 0.6779 0.1622 0.7233 0.1493 0.6608 0.7756 0.6773 0.1501 0.6287 0.1388 0.6766 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 15 8 19 9 10 9 12 9 13 10 15 11 12 11 14 15 16 16 19 17 18 17 20 19 20 -0.008512253 -781.211786932207 18.38206 -17.39970 0.98236 1.41971 -2.03652 -0.61681 3.54711 -3.01797 0.52914 1.27494 3.24065 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:-1.596,-.3886,-.3894;-2.7251,-.7179,-1.1688;-1.3568,1.0019,-.5648;-1.923,-.6148,.9647;-.4499,-1.1809,-.7423;.086,-.7679,-1.4504;1.5803,-2.4979,1.2884;.3144,1.9861,.2648;-.445,.1835,2.6178;2.9065,.5507,-.3754;2.3212,1.208,.0572;1.2566,.089,-2.5157;1.9023,.279,-1.7985;2.6895,-.2709,.0911;.7951,.9235,-2.6438;1.0406,2.1828,.8682;.8716,1.5813,1.6234;1.5236,-1.5653,1.0588;.7793,-1.4907,.4146;.4914,.2827,2.8196;.909,-.4354,2.3001; 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 669.3922755603 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 2.168e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.025 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:-1.596,-.3886,-.3894;-2.7251,-.7179,-1.1688;-1.3568,1.0019,-.5648;-1.923,-.6148,.9647;-.4499,-1.1809,-.7423;.086,-.7679,-1.4504;1.5803,-2.4979,1.2884;.3144,1.9861,.2648;-.445,.1835,2.6178;2.9065,.5507,-.3754;2.3212,1.208,.0572;1.2566,.089,-2.5157;1.9023,.279,-1.7985;2.6895,-.2709,.0911;.7951,.9235,-2.6438;1.0406,2.1828,.8682;.8716,1.5813,1.6234;1.5236,-1.5653,1.0588;.7793,-1.4907,.4146;.4914,.2827,2.8196;.909,-.4354,2.3001; 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 1500 GEPOL Volume 1030.4386 GEPOL Surface-area 744.9233 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.28042371 669.39227556 -1450.67269927 -2432.52640062 981.85370135 -0.11739171 -1557.80467420 776.52425049 2.00612495 46.000051866463 46.000051866463 92.000103732927 -49.191707634843 -4.184229853578 -53.375937488420 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 -681.1594 -681.0599 -680.8927 -530.1797 -530.0122 -529.9640 -529.9548 -529.8603 -529.3486 -191.3455 -34.9704 -33.7264 -33.5879 -30.3547 -30.0672 -30.0063 -29.7518 -29.5170 -29.0461 -16.7102 -16.0975 -15.7455 -15.7303 -15.6572 -15.5233 -15.3009 -14.5834 -14.4929 -13.0610 -12.8061 -12.5625 -12.3763 -12.3074 -12.1829 -12.0667 -11.8335 -11.4145 -11.3855 -10.9585 -10.5255 -10.0538 -9.9088 -9.8513 -9.8216 -9.7218 -9.3675 3.0880 4.3637 4.7882 5.7847 6.3348 6.6934 7.4306 7.9087 8.0629 8.5855 8.8968 9.0628 9.3292 9.5126 10.6905 13.3598 13.6125 13.9792 15.4599 22.6995 23.0896 23.6448 24.1117 24.3078 24.9418 25.5822 25.6964 26.2183 26.5406 26.7464 27.3955 27.6493 27.9395 28.3860 28.8647 29.2744 29.7315 30.2745 30.8534 30.9482 31.2338 31.4638 31.9157 32.3703 32.7319 32.7447 33.0561 33.4426 33.7642 34.3119 34.4529 34.8721 35.0749 35.4156 35.7262 36.2766 36.9744 37.5296 37.9721 38.0161 38.4688 39.7355 41.1000 41.8508 42.9513 45.1185 46.2722 46.8502 47.5532 48.0282 48.1406 48.3406 48.3823 48.4843 48.6218 48.8255 48.8995 48.9900 49.1895 49.2619 49.4126 49.4523 49.6056 49.6942 50.2353 50.6354 51.4520 51.8082 52.5507 52.7546 53.0009 54.2285 54.7785 55.2287 55.6654 57.3500 63.7945 66.1062 66.7136 67.6159 68.2930 68.8748 69.3907 69.9964 70.3987 72.1038 74.0349 74.0807 74.3851 74.5187 75.0101 76.0019 84.5588 87.2931 89.2540 89.3774 271.0564 687.7508 691.6684 692.5761 694.8558 695.8630 697.2291 890.2798 891.0653 898.5455 -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 0.657458 -0.423362 -0.435322 -0.427172 -0.803808 0.469140 0.465770 0.452728 0.453718 -0.933000 0.448632 -0.916320 0.452950 0.448087 0.455407 -0.925974 0.449378 -0.908658 0.478949 -0.915728 0.457128 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 4.3425 9.4234 9.4353 9.4272 8.8038 0.5309 0.5342 0.5473 0.5463 8.9330 0.5514 8.9163 0.5471 0.5519 0.5446 8.9260 0.5506 8.9087 0.5211 8.9157 0.5429 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 0.6575 -0.4234 -0.4353 -0.4272 -0.8038 0.4691 0.4658 0.4527 0.4537 -0.9330 0.4486 -0.9163 0.4529 0.4481 0.4554 -0.9260 0.4494 -0.9087 0.4789 -0.9157 0.4571 3.7282 0.9657 0.9640 0.9634 1.8246 0.7978 0.7689 0.8034 0.7922 1.6090 0.8260 1.6204 0.8240 0.8149 0.7789 1.6132 0.8256 1.6681 0.7927 1.6274 0.8160 3.7282 0.9657 0.9640 0.9634 1.8246 0.7978 0.7689 0.8034 0.7922 1.6090 0.8260 1.6204 0.8240 0.8149 0.7789 1.6132 0.8256 1.6681 0.7927 1.6274 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9360 0.8599 0.8954 0.9732 0.6431 0.1534 0.1466 0.7661 0.7405 0.7589 0.6779 0.1622 0.7233 0.1493 0.6609 0.7756 0.6773 0.1501 0.6287 0.1388 0.6766 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 15 8 19 9 10 9 12 9 13 10 15 11 12 11 14 15 16 16 19 17 18 17 20 19 20 -0.008512253 -781.211781903874 18.38206 -17.39969 0.98237 1.41971 -2.03652 -0.61681 3.54711 -3.01795 0.52917 1.27496 3.24070