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:1.5275,-.3333,.426;1.0606,2.6012,-.3962;.1212,2.7923,-.6274;-.2078,-2.2423,2.3868;-.2277,-2.9274,1.7119;1.2306,3.0468,.436;-.8485,-1.5967,2.0703;1.0815,.0345,-.4063;1.1439,1.046,-.4093;-1.5663,2.7295,-.9754;-1.8722,2.0273,-.3912;-1.592,2.3202,-1.8457;2.0596,-.9327,1.7656;1.3056,-1.4693,2.1047;2.3131,-.3378,2.4735;-.3245,-.5214,-.6933;-.2307,-1.8889,-.6487;-1.1939,-.0515,.3075;-.7074,-.0377,-1.9198; 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 563.9895011842 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 2.089e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 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:1.5275,-.3333,.426;1.0606,2.6012,-.3962;.1212,2.7923,-.6274;-.2078,-2.2423,2.3868;-.2277,-2.9274,1.7119;1.2306,3.0468,.436;-.8485,-1.5967,2.0703;1.0815,.0345,-.4063;1.1439,1.046,-.4093;-1.5663,2.7295,-.9754;-1.8722,2.0273,-.3912;-1.592,2.3202,-1.8457;2.0596,-.9327,1.7656;1.3056,-1.4693,2.1047;2.3131,-.3378,2.4735;-.3245,-.5214,-.6933;-.2307,-1.8889,-.6487;-1.1939,-.0515,.3075;-.7074,-.0377,-1.9198; -705.40010858 563.98950118 -1269.38960977 -2101.92680240 832.53719263 -1406.58697979 701.18687121 2.00600872 40.999954239605 40.999954239605 81.999908479210 -44.216876147160 -3.735755781055 -47.952631928215 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 -681.8369 -681.5169 -681.5001 -531.5868 -531.1324 -531.0594 -531.0354 -531.0323 -192.3128 -35.6957 -34.3996 -34.3513 -31.8870 -31.2991 -31.1866 -30.8370 -30.7026 -17.9483 -17.7329 -17.0038 -16.8974 -16.7747 -16.7016 -16.0314 -15.3229 -15.0500 -13.8108 -13.5587 -13.2548 -12.8923 -12.7268 -12.5685 -12.5190 -11.9867 -11.8708 -11.5397 -11.5083 -10.9391 -10.8954 -10.6963 -10.6429 2.4462 3.0153 3.6430 4.0477 5.1836 5.7119 6.1903 7.2597 7.6895 8.1401 8.2443 8.6295 9.4054 10.1187 10.7109 13.1693 14.3754 15.1891 21.4217 22.2250 22.5468 22.8366 23.9867 24.1027 24.3952 24.9494 25.5080 26.1819 26.2466 26.6981 26.9384 27.8615 28.1062 29.5058 29.7718 30.1893 30.2649 30.4280 30.5304 31.7314 32.0454 32.4892 32.6032 32.7336 33.4897 33.6722 33.9420 34.4795 34.6355 35.4742 35.6361 36.1367 36.5885 37.0094 37.6748 38.0738 38.9899 39.5888 40.4068 41.8975 45.0380 45.5845 46.0030 46.7096 46.8824 47.2794 47.5305 47.6087 47.7603 47.8582 47.8768 48.0343 48.1775 48.3692 48.4099 48.5872 48.7722 48.9648 48.9944 51.9206 52.0245 52.3517 52.7808 53.6121 57.2747 57.6909 58.8857 64.6759 64.8664 67.0164 67.8632 68.1882 68.3492 69.0736 69.6101 72.1002 72.1598 73.7348 73.9699 74.8226 78.5759 82.0966 88.4274 88.9534 89.6005 269.9412 686.9818 687.8190 692.2905 693.7044 697.2660 890.5757 892.4385 900.3395 -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 0.510152 -0.863199 0.465897 -0.828681 0.449360 0.429208 0.453274 -0.802486 0.509541 -0.830388 0.452591 0.449861 -0.864340 0.465569 0.429849 0.723784 -0.367204 -0.415277 -0.367511 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 0.4898 8.8632 0.5341 8.8287 0.5506 0.5708 0.5467 8.8025 0.4905 8.8304 0.5474 0.5501 8.8643 0.5344 0.5702 4.2762 9.3672 9.4153 9.3675 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 0.5102 -0.8632 0.4659 -0.8287 0.4494 0.4292 0.4533 -0.8025 0.5095 -0.8304 0.4526 0.4499 -0.8643 0.4656 0.4298 0.7238 -0.3672 -0.4153 -0.3675 0.7650 1.6868 0.8061 1.7274 0.7858 0.7973 0.7902 1.8383 0.7652 1.7271 0.7922 0.7867 1.6846 0.8057 0.7969 3.6351 1.0447 0.9874 1.0448 0.7650 1.6868 0.8061 1.7274 0.7858 0.7973 0.7902 1.8383 0.7652 1.7271 0.7922 0.7867 1.6846 0.8057 0.7969 3.6351 1.0447 0.9874 1.0448 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5517 0.2066 0.6461 0.7952 0.2077 0.1591 0.7736 0.7566 0.1572 0.5512 0.6837 0.7548 0.7714 0.6474 0.7946 0.9911 0.8810 0.9896 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006916450 -705.341161610948 5.24310 -5.00643 0.23667 6.67906 -5.73163 0.94743 8.47742 -6.92274 1.55468 1.83594 4.66659 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:1.5287,-.3331,.4267;1.06,2.602,-.3961;.1208,2.792,-.6293;-.2087,-2.2441,2.3878;-.2287,-2.9275,1.711;1.2284,3.0506,.4346;-.8506,-1.5988,2.0729;1.0832,.0353,-.406;1.1442,1.0475,-.4089;-1.567,2.7296,-.9766;-1.8725,2.0258,-.394;-1.5929,2.3217,-1.8476;2.0595,-.9347,1.7652;1.3044,-1.4691,2.1051;2.3164,-.3416,2.4734;-.3226,-.5207,-.693;-.2316,-1.8889,-.649;-1.1898,-.0507,.3115;-.7086,-.0363,-1.9184; 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 563.9140919084 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 2.094e-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 0.008 sec Total time needed 0.014 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:1.5287,-.3331,.4267;1.06,2.602,-.3961;.1208,2.792,-.6293;-.2087,-2.2441,2.3878;-.2287,-2.9275,1.711;1.2284,3.0506,.4346;-.8506,-1.5988,2.0729;1.0832,.0353,-.406;1.1442,1.0475,-.4089;-1.567,2.7296,-.9766;-1.8725,2.0258,-.394;-1.5929,2.3217,-1.8476;2.0595,-.9347,1.7652;1.3044,-1.4691,2.1051;2.3164,-.3416,2.4734;-.3226,-.5207,-.693;-.2316,-1.8889,-.649;-1.1898,-.0507,.3115;-.7086,-.0363,-1.9184; -705.40008926 563.91409191 -1269.31418117 -2101.78308048 832.46889931 -1406.58194571 701.18185645 2.00601589 40.999954949465 40.999954949465 81.999909898930 -44.216313201228 -3.735680626236 -47.951993827464 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 -681.8224 -681.5180 -681.5039 -531.5891 -531.1288 -531.0601 -531.0385 -531.0333 -192.3164 -35.6870 -34.3880 -34.3513 -31.8847 -31.2972 -31.1852 -30.8371 -30.7031 -17.9496 -17.7278 -17.0039 -16.8965 -16.7657 -16.6975 -16.0232 -15.3178 -15.0449 -13.8121 -13.5570 -13.2527 -12.8906 -12.7257 -12.5671 -12.5177 -11.9852 -11.8696 -11.5338 -11.5063 -10.9380 -10.8952 -10.6965 -10.6441 2.4483 3.0153 3.6448 4.0464 5.1855 5.7128 6.1854 7.2628 7.6881 8.1416 8.2377 8.6201 9.4051 10.1185 10.7139 13.1526 14.3679 15.1785 21.4136 22.2250 22.5427 22.8446 23.9803 24.1046 24.3970 24.9552 25.5021 26.1827 26.2503 26.7000 26.9381 27.8643 28.1109 29.5073 29.7631 30.1901 30.2644 30.4340 30.5267 31.7383 32.0504 32.4943 32.6038 32.7332 33.4907 33.6767 33.9456 34.4852 34.6296 35.4677 35.6355 36.1361 36.5855 37.0089 37.6724 38.0787 38.9874 39.5821 40.4045 41.8801 45.0313 45.5798 45.9976 46.7130 46.8822 47.2754 47.5313 47.5961 47.7599 47.8569 47.8757 48.0325 48.1713 48.3672 48.4113 48.5970 48.7623 48.9549 48.9924 51.9063 52.0267 52.3452 52.7824 53.6043 57.2824 57.6795 58.8902 64.6771 64.8652 66.9710 67.8807 68.1903 68.3559 69.0516 69.5978 72.0934 72.1569 73.7320 73.9666 74.8182 78.5623 82.1010 88.4031 88.9405 89.5850 269.9194 686.9803 687.8177 692.2941 693.7060 697.2672 890.5569 892.4339 900.3267 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 0.510312 -0.863297 0.465936 -0.828624 0.449310 0.429381 0.453179 -0.802577 0.509734 -0.830347 0.452663 0.449738 -0.864341 0.465597 0.429929 0.724682 -0.367443 -0.416226 -0.367606 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 0.4897 8.8633 0.5341 8.8286 0.5507 0.5706 0.5468 8.8026 0.4903 8.8303 0.5473 0.5503 8.8643 0.5344 0.5701 4.2753 9.3674 9.4162 9.3676 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 0.5103 -0.8633 0.4659 -0.8286 0.4493 0.4294 0.4532 -0.8026 0.5097 -0.8303 0.4527 0.4497 -0.8643 0.4656 0.4299 0.7247 -0.3674 -0.4162 -0.3676 0.7647 1.6868 0.8061 1.7275 0.7858 0.7971 0.7903 1.8384 0.7649 1.7272 0.7921 0.7867 1.6846 0.8057 0.7968 3.6340 1.0446 0.9860 1.0449 0.7647 1.6868 0.8061 1.7275 0.7858 0.7971 0.7903 1.8384 0.7649 1.7272 0.7921 0.7867 1.6846 0.8057 0.7968 3.6340 1.0446 0.9860 1.0449 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5514 0.2067 0.6460 0.7951 0.2077 0.1592 0.7736 0.7568 0.1572 0.5508 0.6843 0.7547 0.7716 0.6474 0.7945 0.9909 0.8796 0.9895 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006914750 -705.341163653635 5.23490 -4.99562 0.23928 6.67539 -5.72407 0.95133 8.46470 -6.91604 1.54866 1.83320 4.65961 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:1.5317,-.3325,.4286;1.0568,2.6034,-.3981;.1172,2.7916,-.6314;-.2114,-2.2476,2.3906;-.2317,-2.9268,1.7093;1.2249,3.0583,.4292;-.854,-1.6014,2.0787;1.0876,.0377,-.4048;1.145,1.0512,-.4062;-1.5698,2.7302,-.9812;-1.8719,2.0228,-.401;-1.5968,2.3248,-1.8534;2.059,-.9403,1.7633;1.3035,-1.4738,2.1035;2.3222,-.3529,2.474;-.3179,-.5178,-.6901;-.2308,-1.887,-.6489;-1.1822,-.0488,.3207;-.7088,-.0321,-1.9135; 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 563.8487706867 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 2.104e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 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:1.5317,-.3325,.4286;1.0568,2.6034,-.3981;.1172,2.7916,-.6314;-.2114,-2.2476,2.3906;-.2317,-2.9268,1.7093;1.2249,3.0583,.4292;-.854,-1.6014,2.0787;1.0876,.0377,-.4048;1.145,1.0512,-.4062;-1.5698,2.7302,-.9812;-1.8719,2.0228,-.401;-1.5968,2.3248,-1.8534;2.059,-.9403,1.7633;1.3035,-1.4738,2.1035;2.3222,-.3529,2.474;-.3179,-.5178,-.6901;-.2308,-1.887,-.6489;-1.1822,-.0488,.3207;-.7088,-.0321,-1.9135; -705.40010377 563.84877069 -1269.24887446 -2101.66355659 832.41468213 -1406.57305739 701.17295362 2.00602868 40.999955340564 40.999955340564 81.999910681128 -44.215274432524 -3.735590977913 -47.950865410437 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 -681.8033 -681.5140 -681.5086 -531.5881 -531.1226 -531.0602 -531.0439 -531.0372 -192.3184 -35.6713 -34.3681 -34.3487 -31.8807 -31.2953 -31.1827 -30.8379 -30.7039 -17.9522 -17.7167 -17.0052 -16.8958 -16.7495 -16.6908 -16.0090 -15.3081 -15.0339 -13.8163 -13.5534 -13.2488 -12.8862 -12.7246 -12.5645 -12.5137 -11.9804 -11.8652 -11.5272 -11.5014 -10.9372 -10.8937 -10.6964 -10.6474 2.4525 3.0144 3.6487 4.0429 5.1877 5.7158 6.1849 7.2705 7.6844 8.1440 8.2277 8.6096 9.4141 10.1082 10.7278 13.1307 14.3542 15.1634 21.3976 22.2249 22.5345 22.8582 23.9659 24.1082 24.4014 24.9654 25.4915 26.1831 26.2583 26.7008 26.9369 27.8690 28.1204 29.5059 29.7447 30.1895 30.2652 30.4448 30.5217 31.7543 32.0553 32.5037 32.6124 32.7396 33.4928 33.6848 33.9494 34.5000 34.6226 35.4626 35.6248 36.1339 36.5812 37.0103 37.6718 38.0961 38.9837 39.5737 40.4042 41.8642 45.0135 45.5628 45.9978 46.7159 46.8836 47.2713 47.5321 47.5848 47.7565 47.8526 47.8791 48.0308 48.1712 48.3639 48.4138 48.6070 48.7570 48.9384 48.9938 51.8876 52.0288 52.3382 52.7902 53.6019 57.2801 57.6635 58.9181 64.6798 64.8638 66.9087 67.9225 68.2044 68.3521 69.0130 69.5844 72.0878 72.1452 73.7202 73.9649 74.8318 78.5505 82.1285 88.3503 88.9361 89.5589 269.8897 686.9792 687.8213 692.3071 693.7127 697.2849 890.5173 892.4341 900.3014 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 0.510666 -0.863383 0.466019 -0.828487 0.449138 0.429618 0.453005 -0.802250 0.510010 -0.830193 0.452775 0.449561 -0.864443 0.465655 0.430217 0.725674 -0.367851 -0.418028 -0.367702 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 0.4893 8.8634 0.5340 8.8285 0.5509 0.5704 0.5470 8.8023 0.4900 8.8302 0.5472 0.5504 8.8644 0.5343 0.5698 4.2743 9.3679 9.4180 9.3677 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 0.5107 -0.8634 0.4660 -0.8285 0.4491 0.4296 0.4530 -0.8023 0.5100 -0.8302 0.4528 0.4496 -0.8644 0.4657 0.4302 0.7257 -0.3679 -0.4180 -0.3677 0.7641 1.6869 0.8061 1.7276 0.7860 0.7969 0.7904 1.8391 0.7643 1.7274 0.7920 0.7868 1.6846 0.8058 0.7966 3.6328 1.0443 0.9836 1.0450 0.7641 1.6869 0.8061 1.7276 0.7860 0.7969 0.7904 1.8391 0.7643 1.7274 0.7920 0.7868 1.6846 0.8058 0.7966 3.6328 1.0443 0.9836 1.0450 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5508 0.2068 0.6457 0.7950 0.2081 0.1594 0.7737 0.7570 0.1572 0.5499 0.6862 0.7545 0.7719 0.6474 0.7943 0.9905 0.8770 0.9895 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006912967 -705.341184110182 5.21155 -4.96391 0.24765 6.65612 -5.69946 0.95666 8.42935 -6.88884 1.54051 1.83022 4.65204 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:1.5322,-.3314,.43;1.0556,2.6032,-.3988;.1168,2.7916,-.6358;-.2118,-2.2492,2.3902;-.2346,-2.9269,1.7075;1.2218,3.0598,.4281;-.8532,-1.6006,2.0806;1.0886,.0385,-.4038;1.1457,1.052,-.4059;-1.5707,2.7301,-.9809;-1.8725,2.0214,-.4022;-1.5979,2.3271,-1.8542;2.0588,-.943,1.7626;1.302,-1.4739,2.1038;2.3258,-.3575,2.4735;-.3166,-.5169,-.6884;-.2287,-1.8859,-.6464;-1.1815,-.0473,.3213;-.7072,-.0321,-1.9121; 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 563.9476254635 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 2.102e-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 0.008 sec Total time needed 0.016 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:1.5322,-.3314,.43;1.0556,2.6032,-.3988;.1168,2.7916,-.6358;-.2118,-2.2492,2.3902;-.2346,-2.9269,1.7075;1.2218,3.0598,.4281;-.8532,-1.6006,2.0806;1.0886,.0385,-.4038;1.1457,1.052,-.4059;-1.5707,2.7301,-.9809;-1.8725,2.0214,-.4022;-1.5979,2.3271,-1.8542;2.0588,-.943,1.7626;1.302,-1.4739,2.1038;2.3258,-.3575,2.4735;-.3166,-.5169,-.6884;-.2287,-1.8859,-.6464;-1.1815,-.0473,.3213;-.7072,-.0321,-1.9121; -705.40014742 563.94762546 -1269.34777289 -2101.86512042 832.51734753 -1406.57568602 701.17553860 2.00602504 40.999956579404 40.999956579404 81.999913158808 -44.215620528391 -3.735666225081 -47.951286753471 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 -681.8023 -681.5116 -681.5039 -531.5837 -531.1206 -531.0601 -531.0422 -531.0364 -192.3122 -35.6710 -34.3681 -34.3459 -31.8797 -31.2946 -31.1819 -30.8370 -30.7022 -17.9531 -17.7150 -17.0043 -16.8952 -16.7504 -16.6920 -16.0085 -15.3068 -15.0327 -13.8165 -13.5524 -13.2475 -12.8837 -12.7230 -12.5628 -12.5111 -11.9775 -11.8626 -11.5264 -11.4992 -10.9353 -10.8926 -10.6966 -10.6450 2.4558 3.0155 3.6512 4.0431 5.1886 5.7175 6.1924 7.2736 7.6864 8.1469 8.2324 8.6135 9.4243 10.1087 10.7371 13.1369 14.3581 15.1706 21.3959 22.2261 22.5351 22.8587 23.9649 24.1087 24.4038 24.9658 25.4932 26.1857 26.2571 26.6998 26.9353 27.8676 28.1212 29.5046 29.7446 30.1933 30.2681 30.4460 30.5220 31.7607 32.0568 32.5053 32.6151 32.7494 33.4973 33.6855 33.9491 34.5041 34.6260 35.4669 35.6210 36.1370 36.5846 37.0137 37.6787 38.0982 38.9817 39.5774 40.4079 41.8740 45.0164 45.5688 46.0042 46.7196 46.8865 47.2742 47.5354 47.5915 47.7576 47.8564 47.8783 48.0327 48.1753 48.3683 48.4145 48.6115 48.7665 48.9479 48.9989 51.8929 52.0280 52.3430 52.7957 53.6102 57.2839 57.6741 58.9371 64.6808 64.8666 66.9282 67.9314 68.2021 68.3644 69.0178 69.5960 72.0875 72.1535 73.7222 73.9715 74.8542 78.5668 82.1493 88.3589 88.9462 89.5698 269.9074 686.9815 687.8247 692.3127 693.7168 697.2955 890.5265 892.4418 900.3093 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 0.510630 -0.863563 0.466122 -0.828428 0.449261 0.429703 0.452903 -0.802035 0.510140 -0.830258 0.452934 0.449456 -0.864424 0.465676 0.430200 0.725046 -0.367774 -0.417868 -0.367720 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 0.4894 8.8636 0.5339 8.8284 0.5507 0.5703 0.5471 8.8020 0.4899 8.8303 0.5471 0.5505 8.8644 0.5343 0.5698 4.2750 9.3678 9.4179 9.3677 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 0.5106 -0.8636 0.4661 -0.8284 0.4493 0.4297 0.4529 -0.8020 0.5101 -0.8303 0.4529 0.4495 -0.8644 0.4657 0.4302 0.7250 -0.3678 -0.4179 -0.3677 0.7641 1.6867 0.8060 1.7277 0.7859 0.7969 0.7904 1.8393 0.7642 1.7274 0.7920 0.7869 1.6846 0.8057 0.7966 3.6336 1.0443 0.9838 1.0448 0.7641 1.6867 0.8060 1.7277 0.7859 0.7969 0.7904 1.8393 0.7642 1.7274 0.7920 0.7869 1.6846 0.8057 0.7966 3.6336 1.0443 0.9838 1.0448 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5507 0.2069 0.6456 0.7949 0.2080 0.1595 0.7735 0.7571 0.1573 0.5498 0.6867 0.7543 0.7720 0.6472 0.7943 0.9905 0.8772 0.9896 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006914006 -705.341191220971 5.20013 -4.95381 0.24632 6.65306 -5.69152 0.96154 8.41473 -6.87734 1.53739 1.82997 4.65141 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:1.5332,-.331,.431;1.054,2.6037,-.4004;.1146,2.7906,-.636;-.2122,-2.2489,2.3897;-.2367,-2.9258,1.7064;1.2208,3.0608,.4261;-.853,-1.5989,2.0821;1.0893,.0397,-.4024;1.1463,1.053,-.4044;-1.5721,2.7302,-.9823;-1.8725,2.0209,-.4037;-1.6003,2.3285,-1.8561;2.059,-.9452,1.7619;1.3028,-1.4777,2.1021;2.3276,-.3628,2.4746;-.3154,-.5159,-.6865;-.2261,-1.8845,-.6435;-1.1811,-.046,.3213;-.7057,-.0318,-1.9106; 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 564.0629049966 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 2.099e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 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:1.5332,-.331,.431;1.054,2.6037,-.4004;.1146,2.7906,-.636;-.2122,-2.2489,2.3897;-.2367,-2.9258,1.7064;1.2208,3.0608,.4261;-.853,-1.5989,2.0821;1.0893,.0397,-.4024;1.1463,1.053,-.4044;-1.5721,2.7302,-.9823;-1.8725,2.0209,-.4037;-1.6003,2.3285,-1.8561;2.059,-.9452,1.7619;1.3028,-1.4777,2.1021;2.3276,-.3628,2.4746;-.3154,-.5159,-.6865;-.2261,-1.8845,-.6435;-1.1811,-.046,.3213;-.7057,-.0318,-1.9106; -705.40019635 564.06290500 -1269.46310135 -2102.09826977 832.63516842 -1406.57973006 701.17953371 2.00601938 40.999956630332 40.999956630332 81.999913260663 -44.216158093833 -3.735764513549 -47.951922607382 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 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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 -681.8030 -681.5105 -681.4976 -531.5785 -531.1198 -531.0592 -531.0401 -531.0334 -192.3055 -35.6729 -34.3710 -34.3428 -31.8783 -31.2943 -31.1816 -30.8358 -30.7002 -17.9544 -17.7143 -17.0037 -16.8945 -16.7533 -16.6954 -16.0095 -15.3067 -15.0331 -13.8157 -13.5515 -13.2467 -12.8820 -12.7209 -12.5614 -12.5087 -11.9749 -11.8607 -11.5253 -11.4974 -10.9338 -10.8906 -10.6946 -10.6447 2.4597 3.0171 3.6542 4.0440 5.1895 5.7190 6.1997 7.2766 7.6904 8.1517 8.2383 8.6179 9.4345 10.1126 10.7462 13.1453 14.3633 15.1802 21.3946 22.2291 22.5366 22.8603 23.9663 24.1076 24.4071 24.9665 25.4960 26.1874 26.2555 26.6977 26.9325 27.8665 28.1205 29.5039 29.7452 30.1948 30.2696 30.4473 30.5246 31.7663 32.0594 32.5054 32.6187 32.7582 33.5026 33.6854 33.9497 34.5068 34.6305 35.4735 35.6164 36.1405 36.5888 37.0162 37.6862 38.1010 38.9832 39.5817 40.4111 41.8852 45.0218 45.5797 46.0101 46.7257 46.8897 47.2767 47.5393 47.5995 47.7587 47.8556 47.8823 48.0343 48.1795 48.3714 48.4176 48.6187 48.7774 48.9623 49.0040 51.9008 52.0279 52.3471 52.8031 53.6182 57.2916 57.6893 58.9554 64.6835 64.8713 66.9544 67.9418 68.2171 68.3655 69.0255 69.6105 72.0964 72.1565 73.7296 73.9868 74.8779 78.5818 82.1690 88.3783 88.9544 89.5850 269.9315 686.9844 687.8269 692.3241 693.7252 697.3035 890.5442 892.4487 900.3213 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 0.510717 -0.863566 0.466135 -0.828460 0.449322 0.429654 0.452911 -0.801880 0.510106 -0.830232 0.452994 0.449473 -0.864590 0.465759 0.430263 0.724245 -0.367711 -0.417370 -0.367769 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 0.4893 8.8636 0.5339 8.8285 0.5507 0.5703 0.5471 8.8019 0.4899 8.8302 0.5470 0.5505 8.8646 0.5342 0.5697 4.2758 9.3677 9.4174 9.3678 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 0.5107 -0.8636 0.4661 -0.8285 0.4493 0.4297 0.4529 -0.8019 0.5101 -0.8302 0.4530 0.4495 -0.8646 0.4658 0.4303 0.7242 -0.3677 -0.4174 -0.3678 0.7640 1.6866 0.8060 1.7277 0.7859 0.7969 0.7904 1.8394 0.7642 1.7275 0.7919 0.7868 1.6844 0.8057 0.7966 3.6346 1.0443 0.9845 1.0447 0.7640 1.6866 0.8060 1.7277 0.7859 0.7969 0.7904 1.8394 0.7642 1.7275 0.7919 0.7868 1.6844 0.8057 0.7966 3.6346 1.0443 0.9845 1.0447 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5506 0.2069 0.6454 0.7949 0.2081 0.1597 0.7734 0.7572 0.1574 0.5498 0.6871 0.7542 0.7721 0.6471 0.7943 0.9904 0.8780 0.9896 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006915184 -705.341196511429 5.19004 -4.94464 0.24539 6.64351 -5.68516 0.95835 8.40403 -6.86448 1.53955 1.82999 4.65147 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:1.5346,-.331,.4321;1.0525,2.6048,-.4013;.113,2.7905,-.6377;-.2131,-2.2497,2.3902;-.2384,-2.9245,1.7049;1.2184,3.0633,.4245;-.8531,-1.598,2.0844;1.0904,.0408,-.4008;1.147,1.0543,-.4028;-1.5732,2.7302,-.984;-1.8729,2.0196,-.4065;-1.6023,2.3304,-1.8586;2.0596,-.9486,1.7613;1.3023,-1.4798,2.1012;2.3315,-.3691,2.4751;-.3141,-.5148,-.6849;-.225,-1.8836,-.6418;-1.1799,-.0447,.3228;-.7048,-.0311,-1.9091; 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 564.0686088970 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 2.100e-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:1.5346,-.331,.4321;1.0525,2.6048,-.4013;.113,2.7905,-.6377;-.2131,-2.2497,2.3902;-.2384,-2.9245,1.7049;1.2184,3.0633,.4245;-.8531,-1.598,2.0844;1.0904,.0408,-.4008;1.147,1.0543,-.4028;-1.5732,2.7302,-.984;-1.8729,2.0196,-.4065;-1.6023,2.3304,-1.8586;2.0596,-.9486,1.7613;1.3023,-1.4798,2.1012;2.3315,-.3691,2.4751;-.3141,-.5148,-.6849;-.225,-1.8836,-.6418;-1.1799,-.0447,.3228;-.7048,-.0311,-1.9091; -705.40021292 564.06860890 -1269.46882182 -2102.11332815 832.64450632 -1406.57912220 701.17890928 2.00602029 40.999957375616 40.999957375616 81.999914751233 -44.216077999483 -3.735769232402 -47.951847231885 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 -681.8026 -681.5105 -681.4956 -531.5783 -531.1198 -531.0594 -531.0388 -531.0337 -192.3051 -35.6715 -34.3701 -34.3407 -31.8767 -31.2935 -31.1810 -30.8349 -30.6989 -17.9565 -17.7123 -17.0027 -16.8933 -16.7518 -16.6959 -16.0078 -15.3056 -15.0317 -13.8153 -13.5506 -13.2460 -12.8807 -12.7203 -12.5603 -12.5073 -11.9739 -11.8595 -11.5240 -11.4963 -10.9323 -10.8896 -10.6949 -10.6445 2.4619 3.0172 3.6563 4.0432 5.1897 5.7200 6.1997 7.2791 7.6913 8.1542 8.2365 8.6171 9.4381 10.1110 10.7500 13.1440 14.3603 15.1795 21.3897 22.2307 22.5351 22.8643 23.9623 24.1074 24.4102 24.9687 25.4938 26.1888 26.2555 26.6964 26.9308 27.8656 28.1223 29.5022 29.7420 30.1950 30.2687 30.4492 30.5246 31.7698 32.0615 32.5064 32.6211 32.7637 33.5047 33.6861 33.9493 34.5106 34.6298 35.4751 35.6096 36.1394 36.5896 37.0177 37.6901 38.1049 38.9822 39.5825 40.4098 41.8861 45.0195 45.5795 46.0130 46.7281 46.8913 47.2758 47.5416 47.6012 47.7588 47.8536 47.8837 48.0347 48.1792 48.3709 48.4194 48.6237 48.7779 48.9641 49.0053 51.9005 52.0265 52.3486 52.8072 53.6178 57.2935 57.6911 58.9622 64.6838 64.8729 66.9508 67.9452 68.2228 68.3682 69.0174 69.6113 72.0958 72.1571 73.7295 73.9940 74.8841 78.5746 82.1748 88.3776 88.9533 89.5811 269.9319 686.9839 687.8268 692.3338 693.7297 697.3029 890.5432 892.4486 900.3181 -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 0.510795 -0.863588 0.466183 -0.828416 0.449370 0.429668 0.452856 -0.801887 0.510158 -0.830231 0.453086 0.449420 -0.864674 0.465735 0.430336 0.724300 -0.367853 -0.417384 -0.367877 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 0.4892 8.8636 0.5338 8.8284 0.5506 0.5703 0.5471 8.8019 0.4898 8.8302 0.5469 0.5506 8.8647 0.5343 0.5697 4.2757 9.3679 9.4174 9.3679 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 0.5108 -0.8636 0.4662 -0.8284 0.4494 0.4297 0.4529 -0.8019 0.5102 -0.8302 0.4531 0.4494 -0.8647 0.4657 0.4303 0.7243 -0.3679 -0.4174 -0.3679 0.7639 1.6866 0.8060 1.7278 0.7860 0.7969 0.7904 1.8394 0.7641 1.7275 0.7919 0.7868 1.6843 0.8057 0.7965 3.6346 1.0442 0.9844 1.0445 0.7639 1.6866 0.8060 1.7278 0.7860 0.7969 0.7904 1.8394 0.7641 1.7275 0.7919 0.7868 1.6843 0.8057 0.7965 3.6346 1.0442 0.9844 1.0445 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5504 0.2070 0.6453 0.7949 0.2082 0.1597 0.7732 0.7573 0.1575 0.5496 0.6874 0.7540 0.7722 0.6470 0.7942 0.9901 0.8779 0.9895 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006914771 -705.341199933675 5.18185 -4.93572 0.24613 6.63683 -5.67646 0.96037 8.39032 -6.85343 1.53688 1.82891 4.64871 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:1.5346,-.331,.4321;1.0525,2.6048,-.4013;.113,2.7905,-.6377;-.2131,-2.2497,2.3902;-.2384,-2.9245,1.7049;1.2184,3.0633,.4245;-.8531,-1.598,2.0844;1.0904,.0408,-.4008;1.147,1.0543,-.4028;-1.5732,2.7302,-.984;-1.8729,2.0196,-.4065;-1.6023,2.3304,-1.8586;2.0596,-.9486,1.7613;1.3023,-1.4798,2.1012;2.3315,-.3691,2.4751;-.3141,-.5148,-.6849;-.225,-1.8836,-.6418;-1.1799,-.0447,.3228;-.7048,-.0311,-1.9091; 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 564.0686088970 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 2.100e-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 0.007 sec Total time needed 0.014 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:1.5346,-.331,.4321;1.0525,2.6048,-.4013;.113,2.7905,-.6377;-.2131,-2.2497,2.3902;-.2384,-2.9245,1.7049;1.2184,3.0633,.4245;-.8531,-1.598,2.0844;1.0904,.0408,-.4008;1.147,1.0543,-.4028;-1.5732,2.7302,-.984;-1.8729,2.0196,-.4065;-1.6023,2.3304,-1.8586;2.0596,-.9486,1.7613;1.3023,-1.4798,2.1012;2.3315,-.3691,2.4751;-.3141,-.5148,-.6849;-.225,-1.8836,-.6418;-1.1799,-.0447,.3228;-.7048,-.0311,-1.9091; -705.40021100 564.06860890 -1269.46881989 -2102.11321383 832.64439394 -1406.57899762 701.17878662 2.00602047 40.999957375712 40.999957375712 81.999914751424 -44.216074512021 -3.735769150024 -47.951843662045 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 -681.8028 -681.5110 -681.4950 -531.5776 -531.1196 -531.0596 -531.0386 -531.0334 -192.3052 -35.6715 -34.3702 -34.3406 -31.8764 -31.2934 -31.1810 -30.8348 -30.6988 -17.9563 -17.7122 -17.0026 -16.8932 -16.7517 -16.6960 -16.0078 -15.3056 -15.0317 -13.8152 -13.5506 -13.2460 -12.8807 -12.7202 -12.5603 -12.5072 -11.9739 -11.8595 -11.5239 -11.4963 -10.9322 -10.8895 -10.6947 -10.6445 2.4619 3.0172 3.6563 4.0432 5.1897 5.7200 6.1999 7.2790 7.6914 8.1543 8.2366 8.6171 9.4383 10.1110 10.7500 13.1440 14.3603 15.1794 21.3898 22.2307 22.5352 22.8643 23.9624 24.1074 24.4103 24.9687 25.4938 26.1889 26.2555 26.6964 26.9308 27.8656 28.1223 29.5023 29.7420 30.1950 30.2688 30.4492 30.5246 31.7699 32.0615 32.5064 32.6212 32.7638 33.5047 33.6861 33.9493 34.5106 34.6298 35.4752 35.6096 36.1394 36.5896 37.0177 37.6901 38.1049 38.9822 39.5825 40.4099 41.8861 45.0196 45.5795 46.0130 46.7281 46.8913 47.2758 47.5417 47.6013 47.7590 47.8537 47.8838 48.0348 48.1792 48.3710 48.4194 48.6237 48.7779 48.9640 49.0055 51.9006 52.0265 52.3486 52.8073 53.6179 57.2935 57.6911 58.9622 64.6838 64.8729 66.9508 67.9453 68.2228 68.3683 69.0174 69.6113 72.0959 72.1570 73.7296 73.9941 74.8843 78.5748 82.1749 88.3775 88.9533 89.5811 269.9318 686.9841 687.8269 692.3340 693.7299 697.3034 890.5431 892.4487 900.3181 -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 0.510792 -0.863586 0.466183 -0.828413 0.449369 0.429667 0.452855 -0.801876 0.510156 -0.830234 0.453088 0.449421 -0.864671 0.465733 0.430335 0.724294 -0.367856 -0.417386 -0.367870 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 0.4892 8.8636 0.5338 8.8284 0.5506 0.5703 0.5471 8.8019 0.4898 8.8302 0.5469 0.5506 8.8647 0.5343 0.5697 4.2757 9.3679 9.4174 9.3679 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 0.5108 -0.8636 0.4662 -0.8284 0.4494 0.4297 0.4529 -0.8019 0.5102 -0.8302 0.4531 0.4494 -0.8647 0.4657 0.4303 0.7243 -0.3679 -0.4174 -0.3679 0.7639 1.6866 0.8060 1.7278 0.7860 0.7969 0.7904 1.8394 0.7641 1.7275 0.7919 0.7868 1.6843 0.8057 0.7965 3.6346 1.0442 0.9844 1.0445 0.7639 1.6866 0.8060 1.7278 0.7860 0.7969 0.7904 1.8394 0.7641 1.7275 0.7919 0.7868 1.6843 0.8057 0.7965 3.6346 1.0442 0.9844 1.0445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5504 0.2070 0.6453 0.7949 0.2082 0.1597 0.7732 0.7573 0.1575 0.5496 0.6874 0.7540 0.7722 0.6470 0.7942 0.9901 0.8779 0.9896 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 13 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006914771 -705.341198005735 5.18185 -4.93572 0.24613 6.63683 -5.67647 0.96037 8.39032 -6.85343 1.53689 1.82891 4.64871