Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9312,1.1745,-.6943;1.9027,1.9104,.4045;2.4949,2.3994,-.1715;-2.5855,.2175,1.8252;-1.9013,-.4336,1.6214;2.4142,1.1357,.7416;-2.2688,.6841,2.6022;-.0096,.7433,-.8111;.7271,1.2682,-.3433;-2.3514,1.6382,-.4439;-2.5779,1.1968,.4084;-2.9199,1.2362,-1.1065;3.0445,-.425,1.088;2.5476,-.7899,1.8256;2.7156,-.915,.3227;-.007,-.7667,-.5705;1.2121,-1.2475,-1.0246;-.1203,-1.0042,.8114;-1.0821,-1.2772,-1.2414; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 565.2174312230 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.071e-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 0.007 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9312,1.1745,-.6943;1.9027,1.9104,.4045;2.4949,2.3994,-.1715;-2.5855,.2175,1.8252;-1.9013,-.4336,1.6214;2.4142,1.1357,.7416;-2.2688,.6841,2.6022;-.0096,.7433,-.8111;.7271,1.2682,-.3433;-2.3514,1.6382,-.4439;-2.5779,1.1968,.4084;-2.9199,1.2362,-1.1065;3.0445,-.425,1.088;2.5476,-.7899,1.8256;2.7156,-.915,.3227;-.007,-.7667,-.5705;1.2121,-1.2475,-1.0246;-.1203,-1.0042,.8114;-1.0821,-1.2772,-1.2414; -705.40399286 565.21743122 -1270.62142409 -2104.48400045 833.86257636 -1406.58025864 701.17626578 2.00602948 40.999973673330 40.999973673330 81.999947346660 -44.216965493324 -3.737547439332 -47.954512932656 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7914 -681.6536 -681.3793 -531.4571 -531.0728 -531.0466 -531.0166 -531.0151 -192.2890 -35.6667 -34.3989 -34.3139 -31.8072 -31.2627 -31.1191 -30.8077 -30.6351 -17.9031 -17.6870 -16.9903 -16.9556 -16.8176 -16.7045 -15.9627 -15.2865 -15.0086 -13.8445 -13.5594 -13.1197 -12.8212 -12.7053 -12.5107 -12.4590 -12.0295 -11.8400 -11.4892 -11.3874 -10.9642 -10.8538 -10.7033 -10.6208 2.5951 2.9937 3.8221 3.9916 5.5289 5.7237 6.5604 7.4554 7.7398 8.1150 8.2330 8.8361 9.7330 10.2732 10.9472 13.0515 14.2940 15.1204 21.5551 22.2948 22.3508 23.1332 23.8834 24.0007 24.5944 24.8953 25.2925 26.0164 26.2312 26.5104 27.1915 27.7411 28.2056 29.7375 29.9184 30.1380 30.7208 31.1220 31.1999 31.6495 31.8191 32.2214 32.4563 32.7191 33.6689 33.7631 33.9891 34.1904 34.6678 34.9508 35.6750 35.7035 36.3748 36.7734 37.4182 37.5850 40.0904 40.1644 40.7924 42.0071 45.1178 45.7872 45.9116 46.7568 47.2047 47.4900 47.5014 47.5898 47.7554 47.8551 47.9537 48.1228 48.2900 48.6287 48.7082 48.8347 48.9982 49.1429 49.5155 51.6672 52.1212 52.6371 52.7723 53.6584 56.3086 57.1437 59.1847 65.2916 65.4885 67.0915 67.5274 67.7467 68.2122 69.3010 69.6483 72.4201 72.6802 73.7072 73.9481 75.5765 78.9367 82.2893 88.4870 88.9377 89.6868 270.0618 687.3623 688.4796 692.5584 693.9294 697.7499 890.5215 892.0277 900.1132 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.511912 -0.865457 0.436703 -0.841876 0.464388 0.465781 0.432672 -0.811043 0.508825 -0.859750 0.466907 0.443333 -0.837701 0.438876 0.463393 0.732288 -0.380753 -0.411721 -0.356777 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4881 8.8655 0.5633 8.8419 0.5356 0.5342 0.5673 8.8110 0.4912 8.8597 0.5331 0.5567 8.8377 0.5611 0.5366 4.2677 9.3808 9.4117 9.3568 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5119 -0.8655 0.4367 -0.8419 0.4644 0.4658 0.4327 -0.8110 0.5088 -0.8597 0.4669 0.4433 -0.8377 0.4389 0.4634 0.7323 -0.3808 -0.4117 -0.3568 0.7611 1.6905 0.7911 1.6995 0.7906 0.8068 0.7938 1.8230 0.7653 1.7074 0.8045 0.7864 1.7166 0.7912 0.7914 3.6201 1.0339 0.9961 1.0574 0.7611 1.6905 0.7911 1.6995 0.7906 0.8068 0.7938 1.8230 0.7653 1.7074 0.8045 0.7864 1.7166 0.7912 0.7914 3.6201 1.0339 0.9961 1.0574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5311 0.2245 0.7896 0.6448 0.2190 0.7207 0.7946 0.1529 0.1609 0.5402 0.6976 0.6504 0.7837 0.7871 0.7256 0.9326 0.8822 1.0184 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006892482 -705.343361417478 0.26219 -0.08761 0.17458 10.54757 -9.46751 1.08006 6.52698 -5.60781 0.91917 1.42894 3.63208 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.93,1.1753,-.6945;1.9039,1.9106,.4032;2.4979,2.3966,-.173;-2.5879,.2152,1.8259;-1.9019,-.4343,1.624;2.4143,1.1364,.7419;-2.2737,.6839,2.6019;-.0092,.7435,-.812;.726,1.2687,-.343;-2.3507,1.6386,-.4419;-2.578,1.1946,.4086;-2.917,1.2366,-1.1065;3.0449,-.4246,1.0867;2.5481,-.7874,1.8248;2.7151,-.9154,.3226;-.007,-.7661,-.5709;1.2118,-1.2471,-1.0241;-.121,-1.003,.8117;-1.0818,-1.2769,-1.2417; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 565.2174863198 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.070e-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 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.93,1.1753,-.6945;1.9039,1.9106,.4032;2.4979,2.3966,-.173;-2.5879,.2152,1.8259;-1.9019,-.4343,1.624;2.4143,1.1364,.7419;-2.2737,.6839,2.6019;-.0092,.7435,-.812;.726,1.2687,-.343;-2.3507,1.6386,-.4419;-2.578,1.1946,.4086;-2.917,1.2366,-1.1065;3.0449,-.4246,1.0867;2.5481,-.7874,1.8248;2.7151,-.9154,.3226;-.007,-.7661,-.5709;1.2118,-1.2471,-1.0241;-.121,-1.003,.8117;-1.0818,-1.2769,-1.2417; -705.40399884 565.21748632 -1270.62148516 -2104.47684156 833.85535640 -1406.58693147 701.18293262 2.00601992 40.999971791718 40.999971791718 81.999943583435 -44.217780934356 -3.737591957606 -47.955372891962 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7871 -681.6588 -681.3829 -531.4674 -531.0712 -531.0442 -531.0143 -531.0141 -192.2915 -35.6683 -34.4011 -34.3161 -31.8168 -31.2659 -31.1252 -30.8110 -30.6399 -17.9066 -17.6950 -16.9896 -16.9548 -16.8197 -16.7102 -15.9664 -15.2894 -15.0109 -13.8451 -13.5609 -13.1221 -12.8234 -12.7068 -12.5131 -12.4639 -12.0330 -11.8430 -11.4917 -11.3915 -10.9676 -10.8546 -10.7037 -10.6208 2.5977 2.9969 3.8252 3.9954 5.5324 5.7275 6.5589 7.4551 7.7413 8.1164 8.2330 8.8322 9.7291 10.2650 10.9471 13.0461 14.2960 15.1178 21.5641 22.2900 22.3515 23.1350 23.8802 24.0060 24.6006 24.9040 25.2913 26.0190 26.2342 26.5181 27.1920 27.7471 28.2071 29.7369 29.9149 30.1420 30.7191 31.1249 31.1966 31.6524 31.8145 32.2205 32.4608 32.7177 33.6725 33.7641 33.9894 34.1890 34.6674 34.9476 35.6761 35.7098 36.3735 36.7695 37.4177 37.5842 40.0886 40.1612 40.7939 42.0005 45.1165 45.7840 45.9104 46.7582 47.2044 47.4888 47.4995 47.5844 47.7524 47.8546 47.9508 48.1162 48.2877 48.6264 48.7033 48.8348 48.9937 49.1370 49.5138 51.6666 52.1194 52.6325 52.7746 53.6688 56.3066 57.1387 59.1889 65.3062 65.5016 67.0855 67.5353 67.7453 68.2113 69.2987 69.6432 72.4420 72.7004 73.7115 73.9630 75.5645 78.9275 82.2944 88.4699 88.9403 89.6937 270.0626 687.3661 688.4818 692.5647 693.9298 697.7351 890.5136 892.0288 900.1096 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.511788 -0.865478 0.436686 -0.841853 0.464312 0.465689 0.432680 -0.810641 0.508900 -0.859686 0.466840 0.443258 -0.837794 0.438859 0.463449 0.732071 -0.380279 -0.412245 -0.356556 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4882 8.8655 0.5633 8.8419 0.5357 0.5343 0.5673 8.8106 0.4911 8.8597 0.5332 0.5567 8.8378 0.5611 0.5366 4.2679 9.3803 9.4122 9.3566 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5118 -0.8655 0.4367 -0.8419 0.4643 0.4657 0.4327 -0.8106 0.5089 -0.8597 0.4668 0.4433 -0.8378 0.4389 0.4634 0.7321 -0.3803 -0.4122 -0.3566 0.7613 1.6904 0.7911 1.6995 0.7907 0.8069 0.7938 1.8236 0.7653 1.7075 0.8046 0.7864 1.7165 0.7912 0.7914 3.6203 1.0345 0.9954 1.0577 0.7613 1.6904 0.7911 1.6995 0.7907 0.8069 0.7938 1.8236 0.7653 1.7075 0.8046 0.7864 1.7165 0.7912 0.7914 3.6203 1.0345 0.9954 1.0577 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5315 0.2245 0.7897 0.6450 0.2187 0.7208 0.7946 0.1529 0.1608 0.5405 0.6976 0.6505 0.7838 0.7871 0.7256 0.9333 0.8814 1.0187 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006892297 -705.343368353587 0.26378 -0.08796 0.17582 10.54289 -9.46411 1.07879 6.52785 -5.61029 0.91756 1.42710 3.62739 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9254,1.1781,-.6912;1.9071,1.9118,.4013;2.5036,2.3924,-.1765;-2.5949,.2093,1.8265;-1.9044,-.4367,1.6298;2.4163,1.1368,.7384;-2.2889,.6817,2.6027;-.0075,.7441,-.815;.7278,1.2694,-.3476;-2.3496,1.6394,-.4381;-2.5781,1.192,.4101;-2.9115,1.236,-1.1056;3.046,-.4244,1.0861;2.5481,-.7838,1.8243;2.7149,-.9151,.3229;-.0068,-.7647,-.572;1.21,-1.2474,-1.0247;-.1202,-.9985,.8129;-1.0827,-1.2753,-1.2403; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 565.1253632388 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.070e-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 0.007 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9254,1.1781,-.6912;1.9071,1.9118,.4013;2.5036,2.3924,-.1765;-2.5949,.2093,1.8265;-1.9044,-.4367,1.6298;2.4163,1.1368,.7384;-2.2889,.6817,2.6027;-.0075,.7441,-.815;.7278,1.2694,-.3476;-2.3496,1.6394,-.4381;-2.5781,1.192,.4101;-2.9115,1.236,-1.1056;3.046,-.4244,1.0861;2.5481,-.7838,1.8243;2.7149,-.9151,.3229;-.0068,-.7647,-.572;1.21,-1.2474,-1.0247;-.1202,-.9985,.8129;-1.0827,-1.2753,-1.2403; -705.40397546 565.12536324 -1270.52933870 -2104.27949054 833.75015184 -1406.59277260 701.18879714 2.00601147 40.999970414772 40.999970414772 81.999940829545 -44.218447312104 -3.737564910864 -47.956012222967 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7829 -681.6697 -681.3897 -531.4794 -531.0665 -531.0432 -531.0110 -531.0107 -192.2974 -35.6722 -34.4078 -34.3195 -31.8321 -31.2677 -31.1317 -30.8134 -30.6466 -17.9081 -17.7094 -16.9843 -16.9484 -16.8206 -16.7158 -15.9728 -15.2954 -15.0158 -13.8435 -13.5610 -13.1269 -12.8280 -12.7068 -12.5172 -12.4746 -12.0392 -11.8508 -11.4972 -11.3980 -10.9710 -10.8541 -10.7039 -10.6218 2.5997 2.9988 3.8285 4.0000 5.5329 5.7262 6.5510 7.4506 7.7414 8.1204 8.2299 8.8214 9.7171 10.2447 10.9446 13.0327 14.3021 15.1128 21.5938 22.2875 22.3579 23.1370 23.8752 24.0147 24.6192 24.9211 25.2895 26.0249 26.2374 26.5241 27.1949 27.7569 28.2059 29.7343 29.9111 30.1462 30.7138 31.1220 31.1913 31.6456 31.8101 32.2156 32.4720 32.7146 33.6777 33.7640 33.9887 34.1874 34.6647 34.9445 35.6759 35.7090 36.3694 36.7613 37.4154 37.5788 40.0812 40.1520 40.7879 41.9896 45.1181 45.7792 45.9059 46.7599 47.2076 47.4877 47.5013 47.5724 47.7517 47.8580 47.9416 48.1044 48.2774 48.6235 48.6970 48.8298 48.9824 49.1224 49.5082 51.6605 52.1201 52.6255 52.7776 53.6874 56.3120 57.1336 59.1914 65.3166 65.5056 67.0761 67.5565 67.7211 68.2220 69.2911 69.6295 72.4595 72.7164 73.7254 73.9807 75.5134 78.8873 82.2997 88.4317 88.9433 89.7090 270.0606 687.3646 688.4774 692.5795 693.9313 697.7072 890.4945 892.0361 900.1049 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.511509 -0.865078 0.436404 -0.841608 0.464100 0.465349 0.432629 -0.809488 0.508569 -0.859690 0.466671 0.443188 -0.837687 0.438919 0.463341 0.731682 -0.379263 -0.413492 -0.356054 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4885 8.8651 0.5636 8.8416 0.5359 0.5347 0.5674 8.8095 0.4914 8.8597 0.5333 0.5568 8.8377 0.5611 0.5367 4.2683 9.3793 9.4135 9.3561 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5115 -0.8651 0.4364 -0.8416 0.4641 0.4653 0.4326 -0.8095 0.5086 -0.8597 0.4667 0.4432 -0.8377 0.4389 0.4633 0.7317 -0.3793 -0.4135 -0.3561 0.7617 1.6909 0.7913 1.6996 0.7908 0.8072 0.7938 1.8251 0.7659 1.7074 0.8048 0.7865 1.7166 0.7912 0.7914 3.6207 1.0358 0.9935 1.0583 0.7617 1.6909 0.7913 1.6996 0.7908 0.8072 0.7938 1.8251 0.7659 1.7074 0.8048 0.7865 1.7166 0.7912 0.7914 3.6207 1.0358 0.9935 1.0583 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5325 0.2241 0.7901 0.6455 0.2185 0.7212 0.7946 0.1529 0.1608 0.5414 0.6976 0.6508 0.7838 0.7870 0.7259 0.9348 0.8798 1.0193 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006889950 -705.343376338723 0.26786 -0.08828 0.17958 10.53002 -9.45454 1.07548 6.52706 -5.61412 0.91294 1.42210 3.61469 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9256,1.1774,-.6931;1.9085,1.9128,.399;2.5062,2.3917,-.1794;-2.597,.2092,1.8267;-1.9069,-.4371,1.6293;2.4161,1.138,.7397;-2.2917,.6794,2.6051;-.007,.7443,-.8157;.7277,1.2696,-.3475;-2.3493,1.6398,-.4369;-2.5784,1.1922,.4111;-2.912,1.2373,-1.1043;3.046,-.4241,1.086;2.5483,-.7837,1.8248;2.716,-.9165,.3232;-.0063,-.7646,-.572;1.2112,-1.2471,-1.0239;-.1204,-.998,.8126;-1.0816,-1.2756,-1.241; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 565.0459986376 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.071e-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 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9256,1.1774,-.6931;1.9085,1.9128,.399;2.5062,2.3917,-.1794;-2.597,.2092,1.8267;-1.9069,-.4371,1.6293;2.4161,1.138,.7397;-2.2917,.6794,2.6051;-.007,.7443,-.8157;.7277,1.2696,-.3475;-2.3493,1.6398,-.4369;-2.5784,1.1922,.4111;-2.912,1.2373,-1.1043;3.046,-.4241,1.086;2.5483,-.7837,1.8248;2.716,-.9165,.3232;-.0063,-.7646,-.572;1.2112,-1.2471,-1.0239;-.1204,-.998,.8126;-1.0816,-1.2756,-1.241; -705.40396941 565.04599864 -1270.44996805 -2104.12857251 833.67860447 -1406.58917071 701.18520130 2.00601662 40.999969655074 40.999969655074 81.999939310147 -44.217953247798 -3.737505640442 -47.955458888240 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7801 -681.6681 -681.3887 -531.4811 -531.0701 -531.0408 -531.0123 -531.0093 -192.2957 -35.6706 -34.4059 -34.3184 -31.8283 -31.2634 -31.1280 -30.8091 -30.6427 -17.9067 -17.7053 -16.9834 -16.9444 -16.8170 -16.7122 -15.9705 -15.2934 -15.0144 -13.8414 -13.5594 -13.1252 -12.8261 -12.7050 -12.5146 -12.4719 -12.0375 -11.8486 -11.4956 -11.3966 -10.9693 -10.8536 -10.7018 -10.6192 2.5981 2.9962 3.8265 3.9982 5.5297 5.7234 6.5494 7.4503 7.7393 8.1209 8.2278 8.8219 9.7148 10.2465 10.9422 13.0363 14.3019 15.1142 21.5933 22.2854 22.3577 23.1381 23.8753 24.0131 24.6207 24.9182 25.2887 26.0224 26.2334 26.5210 27.1932 27.7571 28.2078 29.7340 29.9104 30.1445 30.7104 31.1231 31.1909 31.6474 31.8088 32.2164 32.4690 32.7136 33.6784 33.7634 33.9879 34.1886 34.6635 34.9433 35.6754 35.7137 36.3680 36.7614 37.4150 37.5796 40.0760 40.1488 40.7890 41.9878 45.1201 45.7765 45.9034 46.7601 47.2113 47.4909 47.5026 47.5789 47.7533 47.8598 47.9457 48.1057 48.2828 48.6243 48.6943 48.8316 48.9837 49.1233 49.5070 51.6638 52.1157 52.6260 52.7777 53.6884 56.3091 57.1358 59.1852 65.3029 65.4967 67.0754 67.5548 67.7293 68.1945 69.2961 69.6311 72.4487 72.6988 73.7275 73.9631 75.5060 78.8764 82.2918 88.4373 88.9420 89.7082 270.0602 687.3579 688.4695 692.5713 693.9231 697.7030 890.4997 892.0337 900.1068 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.511564 -0.865146 0.436447 -0.841579 0.464073 0.465405 0.432688 -0.809679 0.508712 -0.859692 0.466693 0.443095 -0.837736 0.438851 0.463381 0.731724 -0.379408 -0.413263 -0.356132 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4884 8.8651 0.5636 8.8416 0.5359 0.5346 0.5673 8.8097 0.4913 8.8597 0.5333 0.5569 8.8377 0.5611 0.5366 4.2683 9.3794 9.4133 9.3561 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5116 -0.8651 0.4364 -0.8416 0.4641 0.4654 0.4327 -0.8097 0.5087 -0.8597 0.4667 0.4431 -0.8377 0.4389 0.4634 0.7317 -0.3794 -0.4133 -0.3561 0.7616 1.6908 0.7913 1.6996 0.7908 0.8071 0.7938 1.8250 0.7657 1.7074 0.8048 0.7865 1.7165 0.7912 0.7914 3.6207 1.0356 0.9938 1.0582 0.7616 1.6908 0.7913 1.6996 0.7908 0.8071 0.7938 1.8250 0.7657 1.7074 0.8048 0.7865 1.7165 0.7912 0.7914 3.6207 1.0356 0.9938 1.0582 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5325 0.2239 0.7900 0.6456 0.2183 0.7214 0.7945 0.1529 0.1606 0.5414 0.6974 0.6508 0.7839 0.7871 0.7259 0.9347 0.8803 1.0192 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006887346 -705.343380307338 0.26164 -0.08457 0.17707 10.52576 -9.45487 1.07089 6.52979 -5.61293 0.91685 1.42083 3.61147 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9256,1.1774,-.6931;1.9085,1.9128,.399;2.5062,2.3917,-.1794;-2.597,.2092,1.8267;-1.9069,-.4371,1.6293;2.4161,1.138,.7397;-2.2917,.6794,2.6051;-.007,.7443,-.8157;.7277,1.2696,-.3475;-2.3493,1.6398,-.4369;-2.5784,1.1922,.4111;-2.912,1.2373,-1.1043;3.046,-.4241,1.086;2.5483,-.7837,1.8248;2.716,-.9165,.3232;-.0063,-.7646,-.572;1.2112,-1.2471,-1.0239;-.1204,-.998,.8126;-1.0816,-1.2756,-1.241; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 565.0459986376 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.071e-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 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9256,1.1774,-.6931;1.9085,1.9128,.399;2.5062,2.3917,-.1794;-2.597,.2092,1.8267;-1.9069,-.4371,1.6293;2.4161,1.138,.7397;-2.2917,.6794,2.6051;-.007,.7443,-.8157;.7277,1.2696,-.3475;-2.3493,1.6398,-.4369;-2.5784,1.1922,.4111;-2.912,1.2373,-1.1043;3.046,-.4241,1.086;2.5483,-.7837,1.8248;2.716,-.9165,.3232;-.0063,-.7646,-.572;1.2112,-1.2471,-1.0239;-.1204,-.998,.8126;-1.0816,-1.2756,-1.241; -705.40396060 565.04599864 -1270.44995923 -2104.12804777 833.67808854 -1406.58861087 701.18465027 2.00601740 40.999969654722 40.999969654722 81.999939309445 -44.217937126899 -3.737504960329 -47.955442087229 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7794 -681.6685 -681.3891 -531.4820 -531.0681 -531.0390 -531.0111 -531.0084 -192.2958 -35.6706 -34.4060 -34.3185 -31.8283 -31.2628 -31.1275 -30.8086 -30.6423 -17.9068 -17.7055 -16.9830 -16.9439 -16.8166 -16.7118 -15.9705 -15.2934 -15.0145 -13.8411 -13.5590 -13.1250 -12.8260 -12.7047 -12.5144 -12.4718 -12.0375 -11.8487 -11.4957 -11.3966 -10.9690 -10.8531 -10.7013 -10.6188 2.5983 2.9965 3.8267 3.9984 5.5299 5.7236 6.5495 7.4503 7.7396 8.1211 8.2278 8.8219 9.7149 10.2465 10.9421 13.0363 14.3018 15.1141 21.5934 22.2856 22.3577 23.1382 23.8755 24.0132 24.6210 24.9185 25.2888 26.0227 26.2336 26.5212 27.1935 27.7573 28.2080 29.7341 29.9105 30.1446 30.7107 31.1235 31.1911 31.6476 31.8092 32.2167 32.4691 32.7137 33.6785 33.7634 33.9880 34.1886 34.6636 34.9433 35.6754 35.7137 36.3680 36.7613 37.4149 37.5797 40.0761 40.1488 40.7891 41.9879 45.1202 45.7765 45.9033 46.7604 47.2115 47.4912 47.5030 47.5794 47.7535 47.8600 47.9460 48.1060 48.2831 48.6246 48.6946 48.8316 48.9838 49.1236 49.5074 51.6640 52.1159 52.6260 52.7780 53.6886 56.3091 57.1359 59.1850 65.3033 65.4970 67.0754 67.5548 67.7295 68.1949 69.2961 69.6311 72.4490 72.6993 73.7277 73.9635 75.5060 78.8763 82.2917 88.4374 88.9419 89.7080 270.0601 687.3591 688.4709 692.5723 693.9243 697.7027 890.5000 892.0334 900.1068 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.511565 -0.865124 0.436437 -0.841553 0.464062 0.465397 0.432677 -0.809694 0.508714 -0.859678 0.466687 0.443088 -0.837720 0.438843 0.463375 0.731725 -0.379411 -0.413255 -0.356134 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4884 8.8651 0.5636 8.8416 0.5359 0.5346 0.5673 8.8097 0.4913 8.8597 0.5333 0.5569 8.8377 0.5612 0.5366 4.2683 9.3794 9.4133 9.3561 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5116 -0.8651 0.4364 -0.8416 0.4641 0.4654 0.4327 -0.8097 0.5087 -0.8597 0.4667 0.4431 -0.8377 0.4388 0.4634 0.7317 -0.3794 -0.4133 -0.3561 0.7616 1.6908 0.7913 1.6996 0.7908 0.8071 0.7938 1.8250 0.7657 1.7074 0.8048 0.7865 1.7165 0.7912 0.7914 3.6207 1.0356 0.9938 1.0582 0.7616 1.6908 0.7913 1.6996 0.7908 0.8071 0.7938 1.8250 0.7657 1.7074 0.8048 0.7865 1.7165 0.7912 0.7914 3.6207 1.0356 0.9938 1.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5325 0.2240 0.7900 0.6456 0.2183 0.7214 0.7945 0.1529 0.1606 0.5414 0.6974 0.6508 0.7839 0.7871 0.7259 0.9347 0.8803 1.0192 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006887346 -705.343371491267 0.26164 -0.08456 0.17707 10.52576 -9.45481 1.07094 6.52979 -5.61292 0.91687 1.42089 3.61161