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:-.9038,1.2064,-.6724;1.9617,1.9027,.399;2.5503,2.3844,-.1868;-2.7324,.088,1.7223;-2.0251,-.5436,1.5416;2.4699,1.1166,.7141;-2.4837,.5192,2.5421;.0145,.773,-.7981;.7596,1.2855,-.3288;-2.3447,1.64,-.4474;-2.8653,1.2628,-1.1625;-2.6137,1.1468,.3627;3.0908,-.4515,1.0198;2.6352,-.8219,1.779;2.7147,-.9269,.2677;-.0049,-.7393,-.5719;1.2066,-1.2353,-1.034;-.1235,-.9876,.8057;-1.0871,-1.2259,-1.2515; 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 564.2825059124 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 2.087e-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:-.9038,1.2064,-.6724;1.9617,1.9027,.399;2.5503,2.3844,-.1868;-2.7324,.088,1.7223;-2.0251,-.5436,1.5416;2.4699,1.1166,.7141;-2.4837,.5192,2.5421;.0145,.773,-.7981;.7596,1.2855,-.3288;-2.3447,1.64,-.4474;-2.8653,1.2628,-1.1625;-2.6137,1.1468,.3627;3.0908,-.4515,1.0198;2.6352,-.8219,1.779;2.7147,-.9269,.2677;-.0049,-.7393,-.5719;1.2066,-1.2353,-1.034;-.1235,-.9876,.8057;-1.0871,-1.2259,-1.2515; -705.40391741 564.28250591 -1269.68642332 -2102.63748404 832.95106072 -1406.58407948 701.18016207 2.00602378 40.999965323135 40.999965323135 81.999930646269 -44.217384927009 -3.737414081019 -47.954799008027 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 -681.7591 -681.6707 -681.3893 -531.4663 -531.0732 -531.0219 -530.9949 -530.9857 -192.2899 -35.6614 -34.3976 -34.3104 -31.8010 -31.2526 -31.1201 -30.7961 -30.6236 -17.9148 -17.6716 -16.9633 -16.9351 -16.7853 -16.6981 -15.9517 -15.2845 -15.0088 -13.8203 -13.5482 -13.1240 -12.8169 -12.6879 -12.5076 -12.4586 -12.0411 -11.8420 -11.4879 -11.3710 -10.9579 -10.8396 -10.6921 -10.6047 2.6177 2.9952 3.8412 4.0125 5.4916 5.7675 6.5502 7.4751 7.7513 8.1242 8.2210 8.8525 9.7745 10.2254 10.9246 13.0705 14.2886 15.1372 21.5197 22.3081 22.3712 23.1538 23.8785 24.0917 24.6806 24.9241 25.2551 26.0391 26.2956 26.4917 27.1568 27.8464 28.1979 29.7084 29.9441 30.1649 30.7487 31.1356 31.1823 31.7035 31.8037 32.2416 32.4299 32.7379 33.7026 33.8322 34.0219 34.1618 34.5634 34.9775 35.5793 35.7135 36.3428 36.7542 37.4266 37.5524 39.9767 40.2136 40.8022 41.9645 45.1417 45.7719 45.8887 46.7895 47.2195 47.4965 47.5120 47.5834 47.7700 47.8587 47.9587 48.1106 48.2981 48.6554 48.7576 48.8334 48.9939 49.1283 49.4157 51.7177 52.1135 52.6643 52.8483 53.6509 56.5200 57.0812 59.1571 65.1575 65.6354 67.1223 67.5313 67.6418 68.2462 69.3269 69.6482 72.5656 72.6635 73.7981 74.0070 75.4971 78.7347 82.2831 88.4636 88.9302 89.6186 270.0582 687.3529 688.4826 692.6359 693.9180 697.6823 890.5544 892.0483 900.0975 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 0.511882 -0.864845 0.436150 -0.838918 0.463822 0.465797 0.432771 -0.810581 0.509190 -0.859453 0.442897 0.466653 -0.839568 0.438572 0.464360 0.731903 -0.381543 -0.409975 -0.359113 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 8.8648 0.5639 8.8389 0.5362 0.5342 0.5672 8.8106 0.4908 8.8595 0.5571 0.5333 8.8396 0.5614 0.5356 4.2681 9.3815 9.4100 9.3591 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 -0.8648 0.4361 -0.8389 0.4638 0.4658 0.4328 -0.8106 0.5092 -0.8595 0.4429 0.4667 -0.8396 0.4386 0.4644 0.7319 -0.3815 -0.4100 -0.3591 0.7607 1.6913 0.7914 1.7027 0.7893 0.8067 0.7936 1.8244 0.7652 1.7076 0.7867 0.8050 1.7144 0.7909 0.7917 3.6213 1.0341 0.9974 1.0541 0.7607 1.6913 0.7914 1.7027 0.7893 0.8067 0.7936 1.8244 0.7652 1.7076 0.7867 0.8050 1.7144 0.7909 0.7917 3.6213 1.0341 0.9974 1.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5337 0.2223 0.7902 0.6443 0.2197 0.7257 0.7944 0.1523 0.1615 0.5392 0.6976 0.7840 0.6515 0.7880 0.7216 0.9284 0.8914 1.0140 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006865453 -705.343381145825 0.23230 -0.07811 0.15418 10.16706 -9.15473 1.01233 6.35308 -5.43030 0.92279 1.37845 3.50374 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:-.9033,1.2067,-.6709;1.9611,1.9035,.3965;2.5518,2.3809,-.1905;-2.73,.0875,1.7205;-2.0233,-.5451,1.541;2.4666,1.1185,.7183;-2.4844,.5161,2.5429;.014,.7729,-.7981;.759,1.2855,-.3301;-2.3438,1.6409,-.4472;-2.866,1.2652,-1.1617;-2.6118,1.1472,.3627;3.0902,-.451,1.0198;2.6332,-.8182,1.7807;2.7156,-.9302,.2687;-.005,-.7391,-.5721;1.206,-1.2342,-1.0341;-.1231,-.9889,.8056;-1.0876,-1.2246,-1.251; 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 564.4041787034 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 2.084e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.015 sec 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:-.9033,1.2067,-.6709;1.9611,1.9035,.3965;2.5518,2.3809,-.1905;-2.73,.0875,1.7205;-2.0233,-.5451,1.541;2.4666,1.1185,.7183;-2.4844,.5161,2.5429;.014,.7729,-.7981;.759,1.2855,-.3301;-2.3438,1.6409,-.4472;-2.866,1.2652,-1.1617;-2.6118,1.1472,.3627;3.0902,-.451,1.0198;2.6332,-.8182,1.7807;2.7156,-.9302,.2687;-.005,-.7391,-.5721;1.206,-1.2342,-1.0341;-.1231,-.9889,.8056;-1.0876,-1.2246,-1.251; -705.40395563 564.40417870 -1269.80813434 -2102.88616291 833.07802858 -1406.58666496 701.18270932 2.00602018 40.999967892957 40.999967892957 81.999935785913 -44.217724650913 -3.737475838526 -47.955200489439 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 -681.7542 -681.6692 -681.3863 -531.4596 -531.0727 -531.0178 -530.9902 -530.9886 -192.2837 -35.6617 -34.3979 -34.3087 -31.8026 -31.2490 -31.1154 -30.7922 -30.6210 -17.9149 -17.6737 -16.9621 -16.9316 -16.7845 -16.6981 -15.9523 -15.2828 -15.0093 -13.8182 -13.5464 -13.1210 -12.8148 -12.6848 -12.5048 -12.4562 -12.0380 -11.8399 -11.4857 -11.3689 -10.9568 -10.8384 -10.6888 -10.6003 2.6195 2.9951 3.8425 4.0144 5.4940 5.7661 6.5565 7.4771 7.7538 8.1287 8.2227 8.8557 9.7846 10.2271 10.9321 13.0729 14.3027 15.1465 21.5337 22.3028 22.3710 23.1564 23.8757 24.0934 24.6814 24.9245 25.2608 26.0353 26.2912 26.4866 27.1577 27.8434 28.2036 29.7092 29.9475 30.1660 30.7387 31.1396 31.1920 31.6982 31.8141 32.2441 32.4377 32.7407 33.7053 33.8326 34.0259 34.1655 34.5613 34.9759 35.5870 35.7147 36.3451 36.7597 37.4293 37.5609 39.9797 40.2165 40.8047 41.9722 45.1443 45.7859 45.8980 46.7916 47.2239 47.4978 47.5144 47.5868 47.7769 47.8656 47.9620 48.1129 48.3076 48.6566 48.7492 48.8451 49.0023 49.1330 49.4164 51.7203 52.1204 52.6689 52.8520 53.6615 56.5384 57.0883 59.1728 65.1622 65.6127 67.1364 67.5437 67.6589 68.2102 69.3380 69.6585 72.5437 72.6594 73.8263 74.0000 75.5256 78.7785 82.3033 88.4602 88.9402 89.6505 270.0764 687.3547 688.4746 692.6278 693.9129 697.6954 890.5653 892.0600 900.1089 -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 0.511917 -0.864849 0.436261 -0.839111 0.463915 0.465759 0.432766 -0.810310 0.509256 -0.859572 0.442868 0.466774 -0.839524 0.438438 0.464427 0.731132 -0.380923 -0.410340 -0.358883 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 8.8648 0.5637 8.8391 0.5361 0.5342 0.5672 8.8103 0.4907 8.8596 0.5571 0.5332 8.8395 0.5616 0.5356 4.2689 9.3809 9.4103 9.3589 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 -0.8648 0.4363 -0.8391 0.4639 0.4658 0.4328 -0.8103 0.5093 -0.8596 0.4429 0.4668 -0.8395 0.4384 0.4644 0.7311 -0.3809 -0.4103 -0.3589 0.7607 1.6914 0.7914 1.7024 0.7893 0.8068 0.7936 1.8246 0.7651 1.7074 0.7868 0.8048 1.7144 0.7910 0.7916 3.6223 1.0348 0.9969 1.0543 0.7607 1.6914 0.7914 1.7024 0.7893 0.8068 0.7936 1.8246 0.7651 1.7074 0.7868 0.8048 1.7144 0.7910 0.7916 3.6223 1.0348 0.9969 1.0543 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5337 0.2223 0.7901 0.6446 0.2195 0.7255 0.7944 0.1522 0.1612 0.5393 0.6979 0.7840 0.6514 0.7881 0.7218 0.9295 0.8908 1.0142 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006867161 -705.343392499183 0.23215 -0.07877 0.15338 10.16171 -9.15397 1.00775 6.35917 -5.42983 0.92934 1.37940 3.50616 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:-.9026,1.2073,-.6711;1.9614,1.9041,.3929;2.5498,2.3799,-.1973;-2.7265,.0843,1.7179;-2.0186,-.5471,1.538;2.4674,1.1194,.7132;-2.485,.5094,2.5436;.0135,.7722,-.7983;.7584,1.2853,-.3319;-2.3419,1.6435,-.4443;-2.8664,1.2721,-1.1591;-2.6089,1.147,.3641;3.0885,-.4514,1.0259;2.6254,-.8146,1.7858;2.7169,-.9312,.2733;-.0053,-.7393,-.5728;1.2048,-1.2336,-1.0337;-.1234,-.9905,.8054;-1.0885,-1.2234,-1.2508; 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 564.5241390080 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 2.079e-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 0.016 sec Total time needed 0.023 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:-.9026,1.2073,-.6711;1.9614,1.9041,.3929;2.5498,2.3799,-.1973;-2.7265,.0843,1.7179;-2.0186,-.5471,1.538;2.4674,1.1194,.7132;-2.485,.5094,2.5436;.0135,.7722,-.7983;.7584,1.2853,-.3319;-2.3419,1.6435,-.4443;-2.8664,1.2721,-1.1591;-2.6089,1.147,.3641;3.0885,-.4514,1.0259;2.6254,-.8146,1.7858;2.7169,-.9312,.2733;-.0053,-.7393,-.5728;1.2048,-1.2336,-1.0337;-.1234,-.9905,.8054;-1.0885,-1.2234,-1.2508; -705.40398909 564.52413901 -1269.92812809 -2103.12425907 833.19613097 -1406.59097018 701.18698109 2.00601410 40.999967322505 40.999967322505 81.999934645009 -44.218239025168 -3.737537397735 -47.955776422903 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 -681.7498 -681.6741 -681.3865 -531.4597 -531.0675 -531.0215 -530.9911 -530.9849 -192.2805 -35.6660 -34.4035 -34.3089 -31.8100 -31.2465 -31.1109 -30.7899 -30.6227 -17.9199 -17.6821 -16.9632 -16.9341 -16.7829 -16.6949 -15.9565 -15.2853 -15.0138 -13.8162 -13.5435 -13.1186 -12.8163 -12.6826 -12.5047 -12.4578 -12.0387 -11.8431 -11.4870 -11.3701 -10.9567 -10.8353 -10.6880 -10.6011 2.6214 2.9955 3.8417 4.0148 5.5011 5.7613 6.5596 7.4754 7.7597 8.1321 8.2286 8.8547 9.7900 10.2276 10.9387 13.0695 14.3213 15.1554 21.5430 22.3130 22.3709 23.1547 23.8791 24.0983 24.6833 24.9273 25.2650 26.0349 26.2873 26.4818 27.1593 27.8365 28.2077 29.7068 29.9445 30.1636 30.7390 31.1422 31.1980 31.6967 31.8108 32.2450 32.4448 32.7360 33.7026 33.8354 34.0296 34.1671 34.5653 34.9719 35.5921 35.7148 36.3484 36.7600 37.4320 37.5689 39.9858 40.2099 40.7987 41.9830 45.1454 45.7992 45.9084 46.7918 47.2246 47.5040 47.5172 47.5866 47.7765 47.8740 47.9658 48.1168 48.2991 48.6545 48.7484 48.8552 49.0110 49.1363 49.4298 51.7218 52.1283 52.6680 52.8542 53.6689 56.5632 57.0950 59.1888 65.1874 65.5797 67.1522 67.5552 67.6821 68.2241 69.3410 69.6651 72.5127 72.6685 73.8513 73.9906 75.5469 78.8167 82.3230 88.4514 88.9467 89.6919 270.0950 687.3580 688.4710 692.6375 693.9231 697.6976 890.5719 892.0732 900.1205 -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 0.511942 -0.864655 0.436241 -0.839509 0.464121 0.465623 0.432736 -0.810046 0.509186 -0.859754 0.442778 0.466902 -0.839216 0.438504 0.464205 0.730386 -0.379890 -0.410984 -0.358569 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 8.8647 0.5638 8.8395 0.5359 0.5344 0.5673 8.8100 0.4908 8.8598 0.5572 0.5331 8.8392 0.5615 0.5358 4.2696 9.3799 9.4110 9.3586 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 -0.8647 0.4362 -0.8395 0.4641 0.4656 0.4327 -0.8100 0.5092 -0.8598 0.4428 0.4669 -0.8392 0.4385 0.4642 0.7304 -0.3799 -0.4110 -0.3586 0.7608 1.6915 0.7914 1.7020 0.7893 0.8070 0.7937 1.8247 0.7653 1.7072 0.7868 0.8047 1.7146 0.7910 0.7915 3.6232 1.0359 0.9960 1.0546 0.7608 1.6915 0.7914 1.7020 0.7893 0.8070 0.7937 1.8247 0.7653 1.7072 0.7868 0.8047 1.7146 0.7910 0.7915 3.6232 1.0359 0.9960 1.0546 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5337 0.2224 0.7901 0.6450 0.2194 0.7248 0.7944 0.1524 0.1610 0.5396 0.6980 0.7841 0.6511 0.7880 0.7225 0.9315 0.8892 1.0146 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006869104 -705.343395285968 0.23348 -0.08212 0.15136 10.16310 -9.15422 1.00889 6.35564 -5.43506 0.92057 1.37412 3.49275 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:-.9029,1.2075,-.6716;1.963,1.9058,.3872;2.5523,2.3769,-.206;-2.7239,.0791,1.7156;-2.0133,-.5487,1.5335;2.4672,1.1222,.7126;-2.4854,.5014,2.5433;.0128,.7713,-.7991;.758,1.2848,-.334;-2.3405,1.6472,-.4401;-2.8677,1.28,-1.1551;-2.6065,1.1479,.3672;3.0855,-.4502,1.0321;2.6182,-.8097,1.7908;2.7175,-.9328,.28;-.0057,-.7401,-.5743;1.204,-1.2341,-1.0347;-.1237,-.9913,.8047;-1.0897,-1.2238,-1.2514; 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 564.5236997854 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 2.077e-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 0.017 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:-.9029,1.2075,-.6716;1.963,1.9058,.3872;2.5523,2.3769,-.206;-2.7239,.0791,1.7156;-2.0133,-.5487,1.5335;2.4672,1.1222,.7126;-2.4854,.5014,2.5433;.0128,.7713,-.7991;.758,1.2848,-.334;-2.3405,1.6472,-.4401;-2.8677,1.28,-1.1551;-2.6065,1.1479,.3672;3.0855,-.4502,1.0321;2.6182,-.8097,1.7908;2.7175,-.9328,.28;-.0057,-.7401,-.5743;1.204,-1.2341,-1.0347;-.1237,-.9913,.8047;-1.0897,-1.2238,-1.2514; -705.40398843 564.52369979 -1269.92768821 -2103.12114237 833.19345416 -1406.59145190 701.18746348 2.00601341 40.999967309881 40.999967309881 81.999934619762 -44.218309958050 -3.737522829453 -47.955832787502 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 -681.7495 -681.6767 -681.3879 -531.4643 -531.0621 -531.0243 -530.9894 -530.9861 -192.2819 -35.6670 -34.4060 -34.3087 -31.8120 -31.2456 -31.1115 -30.7908 -30.6242 -17.9200 -17.6865 -16.9636 -16.9344 -16.7816 -16.6987 -15.9580 -15.2866 -15.0152 -13.8148 -13.5434 -13.1170 -12.8181 -12.6823 -12.5062 -12.4590 -12.0389 -11.8450 -11.4883 -11.3712 -10.9583 -10.8344 -10.6881 -10.6016 2.6220 2.9963 3.8404 4.0149 5.5074 5.7610 6.5565 7.4717 7.7558 8.1301 8.2292 8.8518 9.7824 10.2319 10.9389 13.0639 14.3302 15.1558 21.5521 22.3114 22.3726 23.1534 23.8765 24.1020 24.6834 24.9301 25.2725 26.0313 26.2828 26.4886 27.1624 27.8298 28.2127 29.7057 29.9398 30.1633 30.7329 31.1458 31.2057 31.6866 31.8054 32.2452 32.4519 32.7310 33.6960 33.8364 34.0258 34.1712 34.5721 34.9649 35.5981 35.7155 36.3440 36.7549 37.4327 37.5708 39.9923 40.2019 40.7960 41.9848 45.1481 45.7977 45.9061 46.7906 47.2238 47.5078 47.5179 47.5867 47.7744 47.8725 47.9625 48.1179 48.2966 48.6492 48.7387 48.8516 49.0115 49.1322 49.4452 51.7188 52.1361 52.6614 52.8516 53.6670 56.5744 57.0978 59.1896 65.2215 65.5638 67.1466 67.5584 67.6854 68.2028 69.3341 69.6630 72.5096 72.6895 73.8503 73.9695 75.5395 78.8154 82.3258 88.4422 88.9413 89.7046 270.0923 687.3622 688.4742 692.6337 693.9157 697.6904 890.5654 892.0786 900.1239 -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 0.511887 -0.864534 0.436303 -0.839850 0.464316 0.465575 0.432647 -0.809999 0.509252 -0.859800 0.442721 0.466855 -0.838905 0.438487 0.464000 0.730529 -0.379373 -0.411623 -0.358487 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 8.8645 0.5637 8.8399 0.5357 0.5344 0.5674 8.8100 0.4907 8.8598 0.5573 0.5331 8.8389 0.5615 0.5360 4.2695 9.3794 9.4116 9.3585 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 -0.8645 0.4363 -0.8399 0.4643 0.4656 0.4326 -0.8100 0.5093 -0.8598 0.4427 0.4669 -0.8389 0.4385 0.4640 0.7305 -0.3794 -0.4116 -0.3585 0.7609 1.6917 0.7913 1.7017 0.7894 0.8070 0.7938 1.8247 0.7652 1.7071 0.7868 0.8048 1.7148 0.7911 0.7915 3.6230 1.0365 0.9953 1.0547 0.7609 1.6917 0.7913 1.7017 0.7894 0.8070 0.7938 1.8247 0.7652 1.7071 0.7868 0.8048 1.7148 0.7911 0.7915 3.6230 1.0365 0.9953 1.0547 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5336 0.2226 0.7901 0.6455 0.2192 0.7239 0.7945 0.1527 0.1606 0.5397 0.6980 0.7842 0.6509 0.7879 0.7233 0.9329 0.8874 1.0147 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006869327 -705.343399430303 0.23770 -0.08427 0.15343 10.16823 -9.15893 1.00929 6.36224 -5.44472 0.91752 1.37261 3.48889 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:-.9029,1.2075,-.6716;1.963,1.9058,.3872;2.5523,2.3769,-.206;-2.7239,.0791,1.7156;-2.0133,-.5487,1.5335;2.4672,1.1222,.7126;-2.4854,.5014,2.5433;.0128,.7713,-.7991;.758,1.2848,-.334;-2.3405,1.6472,-.4401;-2.8677,1.28,-1.1551;-2.6065,1.1479,.3672;3.0855,-.4502,1.0321;2.6182,-.8097,1.7908;2.7175,-.9328,.28;-.0057,-.7401,-.5743;1.204,-1.2341,-1.0347;-.1237,-.9913,.8047;-1.0897,-1.2238,-1.2514; 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 564.5236997854 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 2.077e-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 0.017 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:-.9029,1.2075,-.6716;1.963,1.9058,.3872;2.5523,2.3769,-.206;-2.7239,.0791,1.7156;-2.0133,-.5487,1.5335;2.4672,1.1222,.7126;-2.4854,.5014,2.5433;.0128,.7713,-.7991;.758,1.2848,-.334;-2.3405,1.6472,-.4401;-2.8677,1.28,-1.1551;-2.6065,1.1479,.3672;3.0855,-.4502,1.0321;2.6182,-.8097,1.7908;2.7175,-.9328,.28;-.0057,-.7401,-.5743;1.204,-1.2341,-1.0347;-.1237,-.9913,.8047;-1.0897,-1.2238,-1.2514; -705.40399225 564.52369979 -1269.92769204 -2103.12139555 833.19370351 -1406.59170372 701.18771147 2.00601306 40.999967308921 40.999967308921 81.999934617841 -44.218316974544 -3.737523015772 -47.955839990316 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 -681.7496 -681.6769 -681.3877 -531.4664 -531.0623 -531.0259 -530.9907 -530.9833 -192.2819 -35.6670 -34.4061 -34.3087 -31.8125 -31.2456 -31.1118 -30.7908 -30.6242 -17.9205 -17.6868 -16.9636 -16.9346 -16.7811 -16.6991 -15.9582 -15.2867 -15.0152 -13.8148 -13.5436 -13.1171 -12.8182 -12.6822 -12.5064 -12.4591 -12.0389 -11.8451 -11.4884 -11.3714 -10.9585 -10.8345 -10.6882 -10.6015 2.6220 2.9962 3.8404 4.0149 5.5073 5.7609 6.5563 7.4716 7.7558 8.1301 8.2292 8.8516 9.7823 10.2317 10.9388 13.0638 14.3301 15.1558 21.5521 22.3112 22.3726 23.1533 23.8763 24.1019 24.6836 24.9300 25.2723 26.0314 26.2827 26.4884 27.1622 27.8298 28.2127 29.7055 29.9398 30.1632 30.7327 31.1457 31.2058 31.6863 31.8055 32.2451 32.4520 32.7309 33.6959 33.8364 34.0259 34.1712 34.5721 34.9648 35.5980 35.7155 36.3439 36.7549 37.4327 37.5707 39.9923 40.2017 40.7959 41.9846 45.1480 45.7976 45.9060 46.7904 47.2238 47.5080 47.5178 47.5865 47.7746 47.8724 47.9622 48.1180 48.2964 48.6489 48.7385 48.8515 49.0116 49.1320 49.4453 51.7186 52.1361 52.6611 52.8515 53.6671 56.5745 57.0976 59.1893 65.2216 65.5634 67.1465 67.5582 67.6859 68.2024 69.3341 69.6629 72.5092 72.6895 73.8509 73.9690 75.5393 78.8151 82.3254 88.4422 88.9413 89.7045 270.0923 687.3619 688.4738 692.6334 693.9159 697.6891 890.5653 892.0786 900.1239 -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 0.511889 -0.864554 0.436313 -0.839856 0.464319 0.465584 0.432647 -0.810031 0.509263 -0.859759 0.442705 0.466842 -0.838920 0.438495 0.464004 0.730537 -0.379373 -0.411624 -0.358483 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 8.8646 0.5637 8.8399 0.5357 0.5344 0.5674 8.8100 0.4907 8.8598 0.5573 0.5332 8.8389 0.5615 0.5360 4.2695 9.3794 9.4116 9.3585 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 -0.8646 0.4363 -0.8399 0.4643 0.4656 0.4326 -0.8100 0.5093 -0.8598 0.4427 0.4668 -0.8389 0.4385 0.4640 0.7305 -0.3794 -0.4116 -0.3585 0.7609 1.6917 0.7913 1.7017 0.7894 0.8070 0.7938 1.8247 0.7652 1.7071 0.7868 0.8048 1.7148 0.7911 0.7915 3.6230 1.0365 0.9953 1.0547 0.7609 1.6917 0.7913 1.7017 0.7894 0.8070 0.7938 1.8247 0.7652 1.7071 0.7868 0.8048 1.7148 0.7911 0.7915 3.6230 1.0365 0.9953 1.0547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5336 0.2226 0.7901 0.6455 0.2192 0.7239 0.7945 0.1527 0.1605 0.5397 0.6980 0.7842 0.6509 0.7879 0.7233 0.9329 0.8874 1.0147 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006869327 -705.343403254239 0.23770 -0.08426 0.15344 10.16823 -9.15892 1.00930 6.36224 -5.44472 0.91752 1.37262 3.48892