Orca 6.0.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 14s9p3d1f 5s1p 11s6p2d1f 5s3p2d1f 5s3p2d1f 5s5p2d1f 3s1p 5s3p2d1f 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H 1 2 1 1 1 1 3 4 1 1 1 1 1 1 5 2 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 234.2095999999999 AuxInfo=1/0/N:1,4,18,5,17,3,6,2,7;11,12,13,9,10,14,15,16/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;2.3,3.3,4.3,5.3,6.3,8.1/rA:32nCOC3C3C3C3SHC3C3CC3C3C3NO1C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;s9;s10;s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s13;s15;s17;s18;/rC:1.8047,.4505,.9192;3.0248,.7138,.2411;4.1528,.1583,.7302;4.1877,-.6985,1.8308;5.405,-1.1988,2.2677;6.5967,-.8624,1.6252;8.1346,-1.4386,2.2342;8.421,-.1125,2.919;7.7005,.347,5.0332;8.4502,.9722,3.911;9.9389,1.0467,4.0829;7.7539,1.9275,3.1366;6.4067,2.1198,3.2678;5.6285,1.3815,4.2683;6.3235,.4992,5.0521;4.4205,1.5332,4.4126;6.5416,-.0181,.5053;5.3379,.4843,.0614;1.039,1.0076,.3874;1.8579,.7914,1.9553;1.5687,-.6151,.8955;3.284,-.9686,2.3574;5.4328,-1.8507,3.1317;8.1044,-.5016,5.5641;10.3543,.0553,4.2769;10.1735,1.6757,4.9478;10.4157,1.4685,3.1992;8.3108,2.488,2.3933;5.8544,2.8119,2.649;5.7833,.0143,5.7558;7.4587,.2466,-.0059;5.2888,1.1437,-.7956; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 1000 RIJ-COSX (HFX calculated with COS-X)) on IntName input HFTyp UHF Charge 0 Mult 3 NEL 132 Dim 623 ENuc 1340.6377102994 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 5.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM C O S H N 2.0400 1.8240 2.1600 1.3200 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 2825 Cavity Volume 2020.9353 Cavity Surface-area 1019.7001 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1107.67008393879291 1340.63771029937266 -2448.28463227471457 -4177.29209326782257 1729.00746099310823 -0.02314393115911 -2211.45603539876902 1103.78595145997610 2.00351891820482 67.000021730176 65.000021490679 132.000043220856 -60.465792202341 2.032160 1.0 2.000000 0.032160 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2446.2412 -535.1335 -533.7984 -402.5403 -289.9588 -288.8347 -287.9992 -287.9448 -287.8499 -287.6684 -287.4466 -287.1808 -287.1672 -287.1611 -286.9615 -286.9191 -286.7287 -224.6333 -168.0915 -167.9883 -167.9093 -32.7559 -32.1834 -28.9961 -26.5310 -25.6384 -24.0692 -23.7500 -23.3529 -22.2166 -21.5060 -20.7359 -20.2365 -19.2914 -19.1675 -18.1573 -16.8305 -16.6984 -16.0856 -15.4859 -15.4179 -15.2712 -15.1108 -14.5582 -14.4329 -14.1785 -13.8473 -13.7960 -13.5129 -13.2743 -12.8958 -12.7494 -12.2441 -12.0580 -11.8488 -11.6433 -11.3831 -11.2201 -10.8361 -10.7254 -9.9752 -9.7451 -8.7524 -8.4153 -8.3582 -7.1449 -5.0080 -0.3451 0.3589 0.6088 1.7272 2.0417 2.2336 2.3277 2.6361 2.7389 3.2898 3.3334 UP 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2446.1483 -535.1220 -533.7166 -402.4940 -289.9711 -288.8261 -287.9995 -287.8731 -287.6830 -287.6714 -287.4753 -287.1588 -287.1521 -287.1115 -286.9660 -286.9233 -286.7319 -224.6053 -167.9629 -167.8672 -167.8488 -32.7233 -31.9717 -28.6729 -26.4947 -25.4086 -23.9681 -23.4458 -23.3342 -22.1195 -21.1465 -20.5614 -19.9765 -19.1697 -19.0555 -18.1026 -16.7694 -16.4775 -15.8271 -15.4653 -15.2200 -15.0924 -14.8292 -14.3144 -14.2713 -13.9841 -13.6001 -13.5723 -13.3755 -13.2595 -12.8338 -12.5862 -12.0105 -11.8917 -11.7869 -11.4706 -11.1309 -10.8211 -10.6590 -10.0837 -9.5760 -9.2773 -8.6712 -8.1842 -7.6594 -3.2241 -0.1131 0.0847 0.5093 0.8745 1.7812 1.9665 2.2684 2.3359 2.6523 2.8874 DOWN 0.0000000 2.0000000 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H -0.301904 -0.299095 0.336439 -0.301631 -0.170437 -0.012898 -0.243478 0.162039 -0.169962 -0.085412 -0.416215 -0.158391 -0.229773 0.315990 -0.269373 -0.433773 -0.141889 -0.249108 0.170533 0.164434 0.169879 0.201550 0.188383 0.208301 0.173898 0.174276 0.172036 0.196057 0.196135 0.288938 0.186415 0.178035 -0.000531 0.012698 0.069607 -0.033609 0.048905 -0.023928 0.313131 -0.019531 0.813283 0.387763 -0.019734 -0.218985 0.496968 -0.052943 0.083697 0.157336 0.056469 -0.036412 -0.000010 0.000468 0.000908 0.001049 -0.000050 -0.037228 0.009599 0.023575 0.002041 0.002414 -0.026716 -0.007052 -0.003237 0.000054 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H -0.315015 0.230231 -0.254701 -0.135481 -0.141822 -0.445708 0.298461 0.147078 -0.204827 -0.265415 -0.265574 -0.123266 -0.114786 -0.435985 0.177881 0.027984 -0.139485 -0.119636 0.120649 0.115859 0.116483 0.161600 0.155325 0.141660 0.136517 0.141735 0.137225 0.165859 0.157565 0.215394 0.155455 0.158738 0.000684 0.013989 0.032355 -0.005306 0.030649 0.014255 0.273268 0.024305 0.660085 0.296823 0.028148 -0.019678 0.279735 0.061454 0.120926 0.131210 0.034719 -0.003845 -0.000041 0.000322 0.000361 -0.000027 0.000025 0.004058 0.005925 0.016246 0.000600 -0.000433 -0.001248 0.000942 -0.000497 -0.000007 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H 6.3019 8.2991 5.6636 6.3016 6.1704 6.0129 16.2435 0.8380 6.1700 6.0854 6.4162 6.1584 6.2298 5.6840 7.2694 8.4338 6.1419 6.2491 0.8295 0.8356 0.8301 0.7985 0.8116 0.7917 0.8261 0.8257 0.8280 0.8039 0.8039 0.7111 0.8136 0.8220 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 16.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3019 -0.2991 0.3364 -0.3016 -0.1704 -0.0129 -0.2435 0.1620 -0.1700 -0.0854 -0.4162 -0.1584 -0.2298 0.3160 -0.2694 -0.4338 -0.1419 -0.2491 0.1705 0.1644 0.1699 0.2015 0.1884 0.2083 0.1739 0.1743 0.1720 0.1961 0.1961 0.2889 0.1864 0.1780 3.8192 2.0371 3.7809 3.8564 3.8319 3.7501 2.1594 0.9740 3.7057 3.8251 3.8248 3.7632 3.6915 4.2142 3.1272 2.0390 3.8441 3.9548 0.9595 0.9480 0.9425 0.9619 0.9754 0.9528 0.9482 0.9542 0.9552 0.9592 0.9603 0.9272 0.9646 0.9709 3.8192 2.0369 3.7784 3.8559 3.8303 3.7488 2.0631 0.9731 3.1558 3.7274 3.8242 3.7435 3.5544 4.2102 3.1140 2.0167 3.8422 3.9542 0.9595 0.9480 0.9425 0.9619 0.9754 0.9511 0.9481 0.9537 0.9552 0.9592 0.9595 0.9272 0.9646 0.9709 0.0000 0.0002 0.0025 0.0005 0.0017 0.0012 0.0963 0.0009 0.5499 0.0976 0.0006 0.0197 0.1370 0.0040 0.0131 0.0223 0.0019 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0017 0.0001 0.0005 0.0000 0.0000 0.0008 0.0001 0.0000 0.0000 0.9009 0.9680 0.9606 0.9632 1.1022 1.3098 1.3287 1.4277 0.9320 1.3181 0.9432 1.0260 1.2723 0.6590 0.3111 0.9989 1.1262 0.9620 1.0216 1.2305 0.9443 0.9501 0.9619 1.4387 0.9409 1.0538 0.9563 1.1513 1.9298 0.8893 1.5196 0.9519 0.9554 0 1 0 18 0 19 0 20 1 2 2 3 2 17 3 4 3 21 4 5 4 22 5 6 5 16 6 7 7 9 8 9 8 14 8 23 9 10 9 11 10 24 10 25 10 26 11 12 11 27 12 13 12 28 13 14 13 15 14 29 16 17 16 30 17 31 -0.001984767 -1107.672068705425 1.525222886 -1.003105213 0.522117673 2.858892373 -2.742612876 0.116279498 1.253541366 -0.893767713 0.359773653 SCF 0.644643210 1.638552821 298.15 1.00 249.33 -1107.67206871 0.24955486 0.01407966 0.00141627 0.00141627 -1107.40560164 0.01691221 0.24955486 0.26646706 -1107.40560164 0.00094421 -1107.40465743 0.00103729 0.02479380 0.01565377 0.02016515 0.06165001 -1107.40465743 -0.06165001 -1107.46630744 0.20576126 Orca 6.0.1 RELEASE 1 2 3 4 5 16s8p4d2f1g 16s9p4d2f1g 21s15p5d2f1g 7s4p2d1f 16s8p4d2f1g 8s4p4d2f1g 8s5p4d2f1g 10s7p5d2f1g 4s4p2d1f 8s4p4d2f1g 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H 1 2 1 1 1 1 3 4 1 1 1 1 1 1 5 2 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 234.2095999999999 AuxInfo=1/0/N:1,4,18,5,17,3,6,2,7;11,12,13,9,10,14,15,16/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;2.3,3.3,4.3,5.3,6.3,8.1/rA:32nCOC3C3C3C3SHC3C3CC3C3C3NO1C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;s9;s10;s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s13;s15;s17;s18;/rC:1.8047,.4505,.9192;3.0248,.7138,.2411;4.1528,.1583,.7302;4.1877,-.6985,1.8308;5.405,-1.1988,2.2677;6.5967,-.8624,1.6252;8.1346,-1.4386,2.2342;8.421,-.1125,2.919;7.7005,.347,5.0332;8.4502,.9722,3.911;9.9389,1.0467,4.0829;7.7539,1.9275,3.1366;6.4067,2.1198,3.2678;5.6285,1.3815,4.2683;6.3235,.4992,5.0521;4.4205,1.5332,4.4126;6.5416,-.0181,.5053;5.3379,.4843,.0614;1.039,1.0076,.3874;1.8579,.7914,1.9553;1.5687,-.6151,.8955;3.284,-.9686,2.3574;5.4328,-1.8507,3.1317;8.1044,-.5016,5.5641;10.3543,.0553,4.2769;10.1735,1.6757,4.9478;10.4157,1.4685,3.1992;8.3108,2.488,2.3933;5.8544,2.8119,2.649;5.7833,.0143,5.7558;7.4587,.2466,-.0059;5.2888,1.1437,-.7956; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 1000 RIJ-COSX (HFX calculated with COS-X)) on IntName input_job2 HFTyp UHF Charge 0 Mult 3 NEL 132 Dim 1588 ENuc 1340.6377102994 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-13 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 234.2095999999999 AuxInfo=1/0/N:1,4,18,5,17,3,6,2,7;11,12,13,9,10,14,15,16/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;2.3,3.3,4.3,5.3,6.3,8.1/rA:32nCOC3C3C3C3SHC3C3CC3C3C3NO1C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;s9;s10;s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s13;s15;s17;s18;/rC:1.8047,.4505,.9192;3.0248,.7138,.2411;4.1528,.1583,.7302;4.1877,-.6985,1.8308;5.405,-1.1988,2.2677;6.5967,-.8624,1.6252;8.1346,-1.4386,2.2342;8.421,-.1125,2.919;7.7005,.347,5.0332;8.4502,.9722,3.911;9.9389,1.0467,4.0829;7.7539,1.9275,3.1366;6.4067,2.1198,3.2678;5.6285,1.3815,4.2683;6.3235,.4992,5.0521;4.4205,1.5332,4.4126;6.5416,-.0181,.5053;5.3379,.4843,.0614;1.039,1.0076,.3874;1.8579,.7914,1.9553;1.5687,-.6151,.8955;3.284,-.9686,2.3574;5.4328,-1.8507,3.1317;8.1044,-.5016,5.5641;10.3543,.0553,4.2769;10.1735,1.6757,4.9478;10.4157,1.4685,3.1992;8.3108,2.488,2.3933;5.8544,2.8119,2.649;5.7833,.0143,5.7558;7.4587,.2466,-.0059;5.2888,1.1437,-.7956; Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM C O S H N 2.0400 1.8240 2.1600 1.3200 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 2825 Cavity Volume 2020.9353 Cavity Surface-area 1019.7001 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1107.74585001158562 1340.63771029937266 -2448.36041635398215 -4177.15445207072935 1728.79403571674720 -0.02314123680478 -2211.99255402914605 1104.24670401756021 2.00316880818507 67.000022691766 65.000020244665 132.000042936432 -60.478456015535 2.033297 1.0 2.000000 0.033297 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2446.3528 -535.1550 -533.8142 -402.6346 -290.0929 -288.9614 -288.1080 -288.0772 -287.9797 -287.7905 -287.5699 -287.3073 -287.2968 -287.2897 -287.0845 -287.0383 -286.8504 -224.6534 -168.1793 -168.0726 -167.9952 -32.7778 -32.2079 -29.0235 -26.5559 -25.6633 -24.0901 -23.7758 -23.3760 -22.2380 -21.5294 -20.7594 -20.2598 -19.3156 -19.1898 -18.1819 -16.8559 -16.7229 -16.1091 -15.5105 -15.4472 -15.2973 -15.1365 -14.5824 -14.4558 -14.2024 -13.8729 -13.8227 -13.5362 -13.2964 -12.9192 -12.7734 -12.2668 -12.0802 -11.8713 -11.6649 -11.4130 -11.2400 -10.8586 -10.7519 -10.0010 -9.7710 -8.7748 -8.4350 -8.3868 -7.1727 -5.0415 -0.4349 0.1178 0.2505 0.3027 0.3493 0.4560 0.6235 0.7265 0.8872 0.8926 1.0784 UP 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2446.2618 -535.1434 -533.7295 -402.5868 -290.1051 -288.9523 -288.1083 -288.0015 -287.8027 -287.7935 -287.6001 -287.2880 -287.2802 -287.2331 -287.0894 -287.0428 -286.8537 -224.6256 -168.0477 -167.9535 -167.9398 -32.7457 -31.9970 -28.7026 -26.5200 -25.4347 -23.9893 -23.4708 -23.3575 -22.1415 -21.1726 -20.5852 -20.0027 -19.1922 -19.0792 -18.1276 -16.7956 -16.5030 -15.8533 -15.4903 -15.2483 -15.1178 -14.8528 -14.3397 -14.2954 -14.0091 -13.6242 -13.6005 -13.4010 -13.2818 -12.8579 -12.6092 -12.0357 -11.9144 -11.8104 -11.4946 -11.1531 -10.8440 -10.6859 -10.1147 -9.6027 -9.3016 -8.6932 -8.2075 -7.6863 -3.2505 -0.3175 -0.0465 0.1687 0.3019 0.3993 0.4656 0.4819 0.7303 0.7691 0.8916 DOWN 0.0000000 2.0000000 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H -0.403326 -0.465118 0.579151 -0.427172 -0.605284 0.342529 -0.079149 0.606593 -0.170591 -0.695857 -0.347111 0.216792 -0.452127 -0.061021 -0.394563 -0.549258 -0.657381 0.173405 -0.395621 0.553761 0.483903 0.251824 0.201615 0.260774 -0.084268 0.075593 0.074202 0.417036 0.640343 0.420046 0.450840 0.039440 0.043948 0.009056 0.002351 0.118287 0.023174 -0.058579 0.313344 0.200169 0.748595 0.617052 -0.154240 -0.246115 0.792997 -0.295829 -0.064800 0.160414 -0.039385 -0.037421 0.005117 -0.035158 0.002904 0.011072 0.009550 -0.049981 -0.071965 0.055953 -0.002509 -0.009629 -0.026663 0.009038 -0.012961 -0.017787 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H 0.211348 0.231489 -0.377920 0.116840 0.026162 -0.589473 0.911955 -0.305016 0.079907 -0.293031 0.339825 0.098472 0.160442 -0.686478 0.456467 0.231874 0.031869 0.137930 -0.049249 -0.050506 -0.048677 -0.055392 -0.054604 -0.063774 -0.058697 -0.050068 -0.055464 -0.027288 -0.050536 -0.122157 -0.055312 -0.040939 0.001022 0.016605 0.024473 0.001869 0.023999 0.030413 0.241114 0.077134 0.505299 0.277633 0.043176 0.020610 0.203870 0.079971 0.149916 0.131695 0.027545 0.002570 -0.000118 0.000175 0.000249 -0.001788 0.002797 0.081483 0.004840 0.016999 -0.000124 -0.010888 0.034597 0.011060 0.003298 -0.001491 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H 6.4033 8.4651 5.4208 6.4272 6.6053 5.6575 16.0791 0.3934 6.1706 6.6959 6.3471 5.7832 6.4521 6.0610 7.3946 8.5493 6.6574 5.8266 1.3956 0.4462 0.5161 0.7482 0.7984 0.7392 1.0843 0.9244 0.9258 0.5830 0.3597 0.5800 0.5492 0.9606 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 16.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4033 -0.4651 0.5792 -0.4272 -0.6053 0.3425 -0.0791 0.6066 -0.1706 -0.6959 -0.3471 0.2168 -0.4521 -0.0610 -0.3946 -0.5493 -0.6574 0.1734 -0.3956 0.5538 0.4839 0.2518 0.2016 0.2608 -0.0843 0.0756 0.0742 0.4170 0.6403 0.4200 0.4508 0.0394 3.4291 1.7816 2.9839 2.7924 3.1204 3.7244 2.1577 0.0232 2.1916 4.4512 2.8754 1.5999 3.1743 3.6255 2.7813 1.7414 3.0496 2.2024 1.2730 0.3118 0.4795 1.0412 1.0788 0.9045 1.1794 1.1283 1.0126 0.9519 0.4172 0.8839 0.8285 1.1722 3.4267 1.7813 2.9793 2.7711 3.1204 3.7213 2.0644 -0.0158 1.7591 4.1894 2.8444 1.5239 2.9315 3.5892 2.7638 1.7186 3.0425 2.1986 1.2730 0.3105 0.4795 1.0414 1.0776 0.9101 1.1725 1.1244 1.0128 0.9510 0.4128 0.8837 0.8286 1.1718 0.0024 0.0003 0.0046 0.0213 -0.0000 0.0030 0.0932 0.0390 0.4325 0.2618 0.0310 0.0760 0.2428 0.0363 0.0176 0.0227 0.0071 0.0038 0.0000 0.0013 -0.0000 -0.0002 0.0012 -0.0056 0.0069 0.0039 -0.0003 0.0010 0.0044 0.0002 -0.0001 0.0004 0.9446 -0.1302 1.5596 0.5499 0.6102 1.0354 -0.1407 1.0781 0.6158 0.4398 0.7436 -0.1476 -0.1974 -0.1598 -0.1512 0.8644 0.5245 0.1260 0.2029 -0.4572 0.8685 -0.1193 1.0016 -0.1941 0.2000 1.2455 1.0674 -0.1553 0.1398 0.1018 1.1275 -0.1838 -0.1085 -0.1035 -0.2087 0.8573 0.3717 0.1393 -0.1039 0.2283 -0.5829 -0.3204 0.1480 -0.1058 0.9818 -0.7111 -0.3857 0.1180 -0.3405 0.8936 1.0754 -0.1157 0.1969 0.9228 0.6453 0.6971 0.4694 0.2051 -0.3436 -0.1242 -0.2805 1.3373 0.9698 1.1216 0.8756 -0.2651 -0.1144 0.1660 0.7579 0.3584 1.0042 -0.2558 -0.1227 0.1642 -0.1194 0.1329 0.1574 1.1800 1.7415 -0.1790 0.7154 0.7768 0.5151 0.1876 0.1901 1.2429 -0.1544 -0.1628 0.2190 -0.1063 0.2312 0 1 0 2 0 18 0 19 0 20 1 2 1 31 2 3 2 5 2 16 2 17 2 21 2 22 2 30 2 31 3 4 3 5 3 12 3 16 3 17 3 21 3 31 4 5 4 16 4 21 4 22 5 6 5 7 5 9 5 11 5 16 5 17 5 21 5 22 5 31 6 7 6 9 6 11 6 16 7 9 7 10 7 11 7 12 7 24 8 9 8 10 8 11 8 12 8 13 8 14 8 23 8 24 8 25 9 10 9 11 9 12 9 13 9 14 9 26 9 28 10 11 10 24 10 25 10 26 11 12 11 13 11 16 11 26 11 27 11 28 12 13 12 14 12 15 12 16 12 26 12 27 12 28 13 14 13 15 13 28 14 29 16 17 16 30 16 31 17 30 17 31 18 19 18 20 21 22 25 27 30 31 -0.001984767 -1107.747834778218 1.525222886 -0.976202158 0.549020728 2.858892373 -2.747926881 0.110965492 1.253541366 -0.905382151 0.348159215 SCF 0.659508862 1.676338306