Orca 5.0.3 RELEASE 1 2 3 19s6p3d2f 6s3p2d 19s6p3d2f 5s4p3d2f 4s3p2d 5s4p3d2f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 1 1 1 1 1 1 1 1 2 1 2 3 2 2 1 2 2 3 2 2 2 2 148.1204 AuxInfo=1/0/N:3,7,5,8,1,6,2,4,10,15,12,18/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22nC3C3C3C3C3C3C3C3HC3HNHHC3HHNHHHH/rB:s1;s2;s2;s3;s4;s4;s7;s7;s5s8;s5;s10;s8;s3;s1s6;s1;s6;s15;s18;s18;s12;s12;/rC:1.8784,1.1434,-.0052;.544,.736,-.0059;-.5694,1.5653,-.0062;.544,-.736,-.0059;-1.914,1.2528,-.0044;1.8784,-1.1434,-.0052;-.5694,-1.5653,-.0062;-1.914,-1.2528,-.0044;-.3471,-2.6289,-.0075;-2.5418,0,-.0017;-2.5879,2.104,-.0115;-3.9269,0,-.0458;-2.5879,-2.104,-.0115;-.3471,2.6289,-.0075;2.6902,0,-.0036;2.2247,2.1672,-.0114;2.2247,-2.1672,-.0114;4.0704,0,-.0536;4.5185,-.8376,.2751;4.5185,.8376,.275;-4.3896,.8413,.2494;-4.3895,-.8413,.2494; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.843400 ScalDFX 0.156600 ScalDFC 0.400000 ScalLDAC 0.400000 Perturbative correction 0.600000 Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 698 RIJ-COSX (HFX calculated with COS-X)) on IntName PBE-DH-INVEST HFTyp RHF Charge 0 Mult 1 NEL 84 Dim 782 ENuc 632.0755153161 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 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 100 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 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 Smallest eigenvalue 1.169e-07 Time for diagonalization 0.120 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.071 sec Total time needed 0.195 sec 0 1 RKS RIJCOSX aug-cc-pVTZ aug-cc-pVTZ/C TightSCF DEFGRID3 MaxCore 4000 scf MaxIter=100 pal nproc 4 method Functional PBE ScalHFX = 0.8434 ScalDFX = 0.1566 ScalGGAC = 0.4000 ScalLDAC = 0.4000 ScalMP2C = 0.6000 mp2 density relaxed tddft mode riints nroots 4 maxdim 16 TDA true triplets true cis dcorr 1 -1.15867 0.48145 -0.67722 0.00002 -0.00004 -0.00002 0.98493 -0.29774 0.68719 0.96481 2.45235 -1.15867 0.51923 -0.63943 0.00002 -0.00004 -0.00002 0.98493 -0.30728 0.67765 0.93171 2.36821 MP2 UNRELAXED 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 0.227237 -0.136177 0.234907 -0.136187 0.228852 0.227238 0.234914 0.228859 -0.173016 -0.228769 -0.197748 0.854193 -0.197756 -0.173013 -0.262527 -0.177230 -0.177223 0.853034 -0.308327 -0.308307 -0.306473 -0.306479 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 0.225737 -0.135028 0.231191 -0.135038 0.225420 0.225737 0.231197 0.225427 -0.171982 -0.228694 -0.195585 0.850631 -0.195593 -0.171979 -0.260594 -0.175466 -0.175460 0.849879 -0.305897 -0.305877 -0.304011 -0.304017 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 7.3203 4.5090 6.7878 4.5108 6.1354 7.3181 6.8072 6.1548 1.3890 4.3902 1.0493 7.7891 1.0485 1.3834 4.8607 0.4998 0.5021 7.7542 0.9494 0.9497 0.9457 0.9454 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 -1.3203 1.4910 -0.7878 1.4892 -0.1354 -1.3181 -0.8072 -0.1548 -0.3890 1.6098 -0.0493 -0.7891 -0.0485 -0.3834 1.1393 0.5002 0.4979 -0.7542 0.0506 0.0503 0.0543 0.0546 1.9804 0.9490 3.4770 0.9439 3.0182 1.9805 3.5346 3.0888 1.3672 1.7861 1.1047 2.5321 1.1031 1.3681 1.5674 0.7232 0.7248 2.6767 1.0913 1.0913 1.0897 1.0894 1.9804 0.9490 3.4770 0.9439 3.0182 1.9805 3.5346 3.0888 1.3672 1.7861 1.1047 2.5321 1.1031 1.3681 1.5674 0.7232 0.7248 2.6767 1.0913 1.0913 1.0897 1.0894 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.2005 0.1672 -0.2094 0.1759 0.4915 0.1548 0.1003 -0.1042 0.4934 0.6972 -0.1972 0.4399 0.6551 -0.2081 0.1439 0.1788 -0.2557 0.9123 0.1499 0.1228 -0.1632 1.9660 0.1359 0.2106 0.4157 -0.2693 0.1771 -0.1225 0.9593 1.3036 -0.3316 0.1107 0.1638 0.1714 -0.1067 0.4991 0.6992 -0.1961 0.9295 1.9940 -0.1527 0.1324 -0.3083 0.9521 1.3077 0.1060 0.1083 0.1063 -0.1473 -0.1647 0.2013 -0.1700 1.1441 1.1440 -0.1458 0.7101 1.1110 1.1109 0 1 0 2 0 3 0 4 0 5 0 6 0 10 0 13 0 14 0 15 0 17 1 2 1 3 1 5 1 7 1 9 1 13 2 4 2 5 2 8 2 10 2 13 3 4 3 5 3 6 3 8 3 9 4 7 4 9 4 10 4 13 4 15 5 6 5 7 5 8 5 14 5 16 5 17 6 7 6 8 6 12 6 13 7 8 7 9 7 12 7 13 7 16 8 13 8 16 9 10 9 11 9 12 11 20 11 21 13 15 14 17 17 18 17 19 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 7.3020 4.5256 6.7858 4.5273 6.1386 7.2999 6.8049 6.1578 1.3797 4.4129 1.0457 7.7807 1.0450 1.3741 4.8738 0.5055 0.5079 7.7473 0.9481 0.9484 0.9447 0.9444 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 -1.3020 1.4744 -0.7858 1.4727 -0.1386 -1.2999 -0.8049 -0.1578 -0.3797 1.5871 -0.0457 -0.7807 -0.0450 -0.3741 1.1262 0.4945 0.4921 -0.7473 0.0519 0.0516 0.0553 0.0556 2.1027 1.0412 3.5356 1.0361 3.0954 2.1027 3.5924 3.1650 1.3701 1.8297 1.1111 2.6836 1.1095 1.3707 1.6164 0.7300 0.7316 2.8253 1.0967 1.0967 1.0952 1.0948 1.7995 0.7805 3.2499 0.7755 2.8013 1.7995 3.3068 2.8708 1.3322 1.5857 1.0668 2.4117 1.0652 1.3330 1.3650 0.6890 0.6906 2.5555 1.0531 1.0530 1.0511 1.0508 0.3032 0.2607 0.2857 0.2607 0.2941 0.3032 0.2856 0.2943 0.0379 0.2440 0.0443 0.2719 0.0443 0.0378 0.2514 0.0410 0.0411 0.2698 0.0437 0.0437 0.0441 0.0441 0.1542 0.1570 -0.2102 0.1669 0.4759 0.1472 0.4363 0.6688 -0.1957 0.3877 0.6024 -0.2090 0.1430 0.1686 -0.2465 0.8255 0.1424 0.1182 -0.1565 1.9132 0.1352 0.1638 0.3640 -0.2599 0.1670 -0.1183 0.8860 1.2605 -0.3219 0.1085 0.1537 0.1625 -0.1015 0.4418 0.6707 -0.1946 0.8423 1.9407 -0.1462 0.1277 -0.2989 0.8788 1.2645 0.1018 0.1061 0.1055 -0.1435 -0.1604 0.1689 -0.1657 1.1068 1.1067 -0.1420 0.6663 1.0744 1.0743 0 1 0 2 0 3 0 4 0 5 0 6 0 14 0 15 0 17 1 2 1 3 1 5 1 7 1 9 1 13 2 4 2 5 2 8 2 10 2 13 3 4 3 5 3 6 3 8 3 9 4 7 4 9 4 10 4 13 4 15 5 6 5 7 5 8 5 14 5 16 5 17 6 7 6 8 6 12 6 13 7 8 7 9 7 12 7 13 7 16 8 13 8 16 9 10 9 11 9 12 11 20 11 21 13 15 14 17 17 18 17 19 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H -1.320283 1.491005 -0.787827 1.489198 -0.135384 -1.318106 -0.807247 -0.154823 -0.389026 1.609830 -0.049257 -0.789119 -0.048543 -0.383368 1.139305 0.500221 0.497873 -0.754163 0.050562 0.050307 0.054271 0.054576 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H -1.301990 1.474427 -0.785783 1.472674 -0.138570 -1.299860 -0.804947 -0.157794 -0.379728 1.587138 -0.045681 -0.780701 -0.044969 -0.374094 1.126164 0.494462 0.492133 -0.747301 0.051896 0.051644 0.055286 0.055593 148.1204 AuxInfo=1/0/N:3,7,5,8,1,6,2,4,10,15,12,18/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22nC3C3C3C3C3C3C3C3HC3HNHHC3HHNHHHH/rB:s1;s2;s2;s3;s4;s4;s7;s7;s5s8;s5;s10;s8;s3;s1s6;s1;s6;s15;s18;s18;s12;s12;/rC:1.8784,1.1434,-.0052;.544,.736,-.0059;-.5694,1.5653,-.0062;.544,-.736,-.0059;-1.914,1.2528,-.0044;1.8784,-1.1434,-.0052;-.5694,-1.5653,-.0062;-1.914,-1.2528,-.0044;-.3471,-2.6289,-.0075;-2.5418,0,-.0017;-2.5879,2.104,-.0115;-3.9269,0,-.0458;-2.5879,-2.104,-.0115;-.3471,2.6289,-.0075;2.6902,0,-.0036;2.2247,2.1672,-.0114;2.2247,-2.1672,-.0114;4.0704,0,-.0536;4.5185,-.8376,.2751;4.5185,.8376,.275;-4.3896,.8413,.2494;-4.3895,-.8413,.2494; -494.60264016 632.07551532 -1126.67815548 -1923.02623688 796.34808140 -987.62914523 493.02650507 2.00319686 41.999994105994 41.999994105994 83.999988211987 -10.722239438447 -1.125975111206 -11.848214549654 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 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4.0748 4.1184 4.2506 4.5224 4.5731 4.6417 4.9170 5.0799 5.1055 5.2025 5.2428 5.4258 5.4878 5.5189 5.7517 5.7820 6.0084 6.1830 6.2666 6.4149 6.4511 6.5684 6.6853 6.7564 6.8869 6.9457 7.0722 7.1428 7.1904 7.3922 7.5237 7.5812 7.8093 7.8225 8.0836 8.1603 8.2129 8.2547 8.5216 8.6763 8.7310 8.8522 8.8593 9.1735 9.3298 9.4389 9.5330 9.6846 9.9957 10.0130 10.1571 10.1604 10.2105 10.2218 10.4758 10.6114 10.6343 10.7127 10.8945 10.9611 11.0180 11.1308 11.2853 11.3334 11.4878 11.5261 11.5779 11.6797 11.9329 11.9915 12.3064 12.4025 12.4524 12.4868 12.6616 12.7068 12.8145 12.9381 13.0020 13.0232 13.1696 13.2891 13.3757 13.5241 13.6264 13.7103 13.7734 13.8004 13.9829 14.1600 14.2495 14.3138 14.3505 14.7166 14.8427 14.9023 15.1376 15.1485 15.1675 15.3438 15.4216 15.5722 15.7011 15.7790 16.1342 16.2975 16.4829 16.4932 16.8183 16.8718 16.9909 17.3291 17.4259 17.4908 17.6525 18.0749 18.1708 18.2848 18.3437 18.4418 18.6809 18.7486 18.7645 19.0693 19.1677 19.5345 19.5464 19.7551 19.8928 20.0446 20.0592 20.1509 20.3267 20.5630 20.5781 20.8166 21.0215 21.1062 21.4347 21.4726 21.6153 21.6429 21.7429 22.0054 22.1242 22.5480 22.6832 23.0250 23.1878 23.2488 23.3442 23.5033 23.5753 23.6674 23.8729 23.9313 24.0549 24.0721 24.1776 24.4160 24.4446 24.6396 24.8080 25.0181 25.0566 25.2447 25.3300 25.4254 25.4626 25.6693 25.7010 26.0458 26.0690 26.1720 26.2003 26.4980 26.6123 26.8945 26.9479 27.3051 27.3805 27.3879 27.6035 27.6870 27.8015 27.8987 27.9458 28.1057 28.1860 28.3609 28.3697 28.5258 28.5733 28.6984 28.8246 28.9822 29.2624 29.2974 29.3920 29.5451 29.7001 29.8966 30.2078 30.2510 30.3704 30.4159 30.5699 30.5761 30.8399 30.9807 31.2049 31.3213 31.3515 31.4769 31.6383 31.8427 31.9693 32.0650 32.0834 32.2509 32.2764 32.4227 32.4460 32.5035 32.6347 33.2308 33.2692 33.2747 33.4592 33.5520 33.5942 33.7851 34.2301 34.3855 34.4910 34.6710 34.6891 34.7926 34.8289 35.2141 35.8347 35.8757 35.9027 35.9885 36.0761 36.2104 36.6355 36.8745 37.0264 37.0660 37.4172 37.5283 37.6483 37.6953 37.8508 38.1211 38.4284 38.5141 38.8273 38.9238 38.9479 39.0787 39.2220 39.3650 39.6254 39.7435 40.2125 40.3998 40.4265 40.5277 40.6016 40.6956 40.9003 41.3031 41.6527 41.7472 41.8177 41.9943 42.1666 42.4726 42.5805 42.7944 43.4802 43.5254 43.8776 44.0269 44.8809 45.2445 45.3921 45.4463 45.5604 45.8752 46.1856 46.2355 46.6053 47.0614 47.1932 47.2428 47.6119 47.6234 48.0513 48.3580 48.7092 48.7104 48.9747 49.1160 49.2402 49.3612 49.4917 49.7992 49.8462 50.0931 50.4754 50.5092 50.7349 51.1306 51.2341 51.2873 51.5476 51.6741 51.7752 52.5710 52.7188 52.8569 53.0570 53.3630 53.4002 53.7405 53.8497 53.9801 54.1937 54.4101 54.7602 54.9708 55.0865 55.2209 55.2895 55.7331 56.0883 56.3042 56.4663 56.5168 56.9248 57.3318 57.6406 57.7639 57.8809 58.0106 58.1617 58.2613 58.5899 58.7532 58.8338 59.0365 59.3993 59.6008 60.0147 60.0641 60.4520 61.1297 61.2526 61.2781 61.3097 61.6161 61.9024 62.3741 62.5374 62.7541 62.7588 63.2050 63.3744 63.5715 63.7644 63.7820 64.2849 64.3204 64.7404 64.9360 65.4705 65.6647 65.9831 66.2535 66.7088 67.2566 67.2758 67.3892 67.7628 67.8913 68.1967 68.4515 68.5243 69.2804 69.4125 69.8937 70.0870 70.5549 70.8326 70.8730 70.9815 71.3410 71.7928 72.0650 72.8889 73.2613 73.9185 74.3795 74.3831 75.6219 75.6517 76.0499 76.4040 76.6675 77.2231 77.6576 78.3726 79.4883 80.1410 81.0410 81.9203 82.0650 83.5720 84.7122 84.7261 85.8228 86.0837 86.6872 86.8975 86.8983 87.1942 87.4917 88.1852 88.2625 88.8972 88.9078 89.8621 90.3138 90.4532 90.7564 90.8435 91.3645 91.6373 91.9336 92.2810 92.6573 92.9660 93.2273 93.7067 93.7667 93.8302 93.9038 94.1739 94.3558 94.6734 95.0647 95.1366 95.3897 95.7940 95.9813 96.3510 96.5403 97.3246 97.4284 97.7762 98.0938 98.3307 98.4682 98.9138 99.2288 99.4482 99.6678 99.8925 100.0284 100.1341 100.6346 100.6799 101.1489 101.4335 101.6748 102.0716 102.5469 102.6402 102.8443 103.1443 103.3322 103.7144 103.9714 104.2793 104.3909 104.5881 104.6853 105.3520 105.3564 105.6729 105.8565 105.9870 106.1819 106.3397 106.4151 106.6138 106.6751 106.9650 107.3584 107.4512 108.5025 108.5658 109.0337 109.1994 109.3127 109.7806 109.7896 110.1871 110.6618 111.0967 111.0995 111.4956 111.5938 111.6511 112.2744 112.8778 112.9599 113.0000 113.3245 113.3317 113.6004 113.8622 114.4497 114.5276 114.9156 114.9281 115.2556 115.4947 115.6159 116.1100 116.3500 116.3759 116.4248 117.1578 117.2392 117.3307 118.0850 118.2289 118.4307 118.5627 118.7879 119.1733 119.2638 119.3846 119.3976 119.6912 119.8359 119.9563 120.0369 120.4320 120.8246 121.0235 121.0432 121.6748 122.0002 122.5577 122.6944 122.8842 123.3045 123.4012 123.7559 123.8202 124.1242 124.6328 124.7817 124.9503 125.3404 125.5849 126.0313 126.2419 126.5111 126.7109 127.0232 127.3539 127.9410 127.9954 128.3434 128.7400 128.7759 129.1041 129.1842 129.8973 130.2167 130.2630 130.9541 131.0608 131.1025 131.9708 132.6390 133.3451 133.4494 133.8405 133.8569 134.0259 134.1632 134.6577 134.7538 135.3162 135.5474 135.6603 135.6952 135.8815 136.6976 137.2698 137.2761 137.5624 138.3566 138.5986 138.7982 139.3928 139.4606 140.0967 140.3020 140.9205 140.9821 141.3804 141.6709 141.7542 142.3075 142.9685 143.3449 143.6791 144.1378 144.1968 144.6910 144.8805 145.3157 145.7718 146.2677 146.7734 146.9740 147.8743 148.0967 148.7267 149.0379 149.1929 150.5131 150.6834 151.1389 151.8423 151.9558 152.5288 153.6304 153.7928 154.7567 154.8950 154.9590 155.5156 155.7602 157.0157 157.0573 158.0354 158.6385 159.3374 160.7726 162.3113 162.9581 163.0566 164.5017 164.8041 164.9208 166.1279 167.6883 167.8567 168.4496 168.7902 168.9672 171.5501 171.8233 172.8915 173.8184 174.9409 175.0676 175.6855 178.7547 179.1991 179.8553 180.3289 181.7847 183.5396 184.0226 184.1662 185.7815 186.8167 187.0406 187.7829 190.6487 191.4095 194.9515 196.4110 198.7795 200.5954 208.2310 209.8769 210.1711 449.6544 459.5066 466.6823 493.2119 499.1714 520.4468 523.1844 536.0435 545.5008 561.7291 566.6719 574.1089 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H -1.286847 1.460913 -0.790140 1.458441 -0.115256 -1.284657 -0.810956 -0.135437 -0.406094 1.574642 -0.045542 -0.781388 -0.044422 -0.399705 1.118374 0.502539 0.500724 -0.740305 0.055584 0.055437 0.056860 0.057235 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 0.226402 -0.134633 0.224043 -0.134645 0.220377 0.226397 0.224047 0.220381 -0.175597 -0.234710 -0.191000 0.849318 -0.191009 -0.175595 -0.260646 -0.169709 -0.169703 0.854725 -0.302017 -0.301997 -0.302213 -0.302219 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C H C H N H H C H H N H H H H 7.2868 4.5391 6.7901 4.5416 6.1153 7.2847 6.8110 6.1354 1.4061 4.4254 1.0455 7.7814 1.0444 1.3997 4.8816 0.4975 0.4993 7.7403 0.9444 0.9446 0.9431 0.9428 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 1.0000 1.0000 -1.2868 1.4609 -0.7901 1.4584 -0.1153 -1.2847 -0.8110 -0.1354 -0.4061 1.5746 -0.0455 -0.7814 -0.0444 -0.3997 1.1184 0.5025 0.5007 -0.7403 0.0556 0.0554 0.0569 0.0572 2.1713 1.0744 3.5572 1.0715 3.0897 2.1701 3.6153 3.1607 1.3542 1.7957 1.1128 2.7315 1.1111 1.3554 1.6852 0.7235 0.7249 2.8888 1.1003 1.1001 1.0984 1.0981 1.8728 0.8193 3.2790 0.8165 2.7994 1.8716 3.3371 2.8702 1.3168 1.5587 1.0692 2.4632 1.0675 1.3180 1.4387 0.6829 0.6842 2.6240 1.0570 1.0568 1.0548 1.0545 0.2985 0.2551 0.2782 0.2550 0.2903 0.2986 0.2781 0.2904 0.0375 0.2370 0.0436 0.2683 0.0436 0.0374 0.2465 0.0406 0.0407 0.2648 0.0433 0.0433 0.0437 0.0437 0.1805 0.1668 -0.1808 0.1718 0.4377 0.1480 0.1007 0.4489 0.6612 -0.1834 0.3952 0.5798 -0.1825 0.1402 0.1645 -0.2716 0.8235 0.1422 0.1238 -0.1479 1.9087 0.1324 0.1896 0.3708 -0.2864 0.1625 -0.1247 0.8788 1.2503 -0.3345 0.1104 0.1663 0.1685 0.4545 0.6627 -0.1830 0.8395 1.9374 -0.1367 0.1337 -0.3106 0.8714 1.2547 0.1028 0.1075 0.1003 -0.1480 -0.1713 0.1581 -0.1769 1.1101 1.1099 -0.1460 0.6861 1.0763 1.0760 0 1 0 2 0 3 0 4 0 5 0 6 0 10 0 14 0 15 0 17 1 2 1 3 1 5 1 7 1 9 1 13 2 4 2 5 2 8 2 10 2 13 3 4 3 5 3 6 3 8 3 9 4 7 4 9 4 10 4 13 4 15 5 6 5 7 5 14 5 16 5 17 6 7 6 8 6 12 6 13 7 8 7 9 7 12 7 13 7 16 8 13 8 16 9 10 9 11 9 12 11 20 11 21 13 15 14 17 17 18 17 19 SINGLET 1 0.105770 40 40 40 41 a a a a 45 47 51 48 a a a a 0.371310 0.324648 0.016055 0.219575 0.60935235 0.56977919 0.12670960 0.46858816 2 0.130762 40 41 41 a a a 48 45 47 a a a 0.331662 0.319129 0.274255 0.57590103 -0.56491531 -0.52369351 3 0.142048 38 38 40 40 41 a a a a a 45 47 45 47 48 a a a a a 0.015040 0.013469 0.119061 0.100923 0.676734 -0.12263878 -0.11605552 -0.34505216 -0.31768419 0.82263871 4 0.166879 39 41 41 41 41 41 41 41 a a a a a a a a 43 42 43 45 53 60 61 66 a a a a a a a a 0.013536 0.329813 0.490045 0.012167 0.021050 0.031450 0.010870 0.029009 -0.11634620 0.57429364 0.70003213 -0.11030195 0.14508724 -0.17734246 -0.10426032 -0.17031924 TRIPLET 1 0.091530 40 41 41 41 a a a a 48 45 47 51 a a a a 0.195072 0.334658 0.294909 0.018342 -0.44167007 0.57849633 0.54305533 0.13543204 2 0.105250 40 40 40 41 41 a a a a a 48 55 74 45 47 a a a a a 0.682446 0.016780 0.010171 0.121022 0.103954 -0.82610261 0.12953606 0.10084909 -0.34788213 -0.32241930 3 0.116008 40 40 41 41 41 a a a a a 45 47 48 50 55 a a a a a 0.044850 0.038793 0.830388 0.010829 0.015547 -0.21177736 -0.19695933 -0.91125612 0.10406303 0.12468581 4 0.105968 40 40 40 41 a a a a 45 47 51 48 a a a a 0.439868 0.383147 0.018273 0.086935 -0.66322580 -0.61898902 -0.13517671 0.29484814 1 2 3 4 23213.9 28698.9 31176.0 36625.7 430.8 348.4 320.8 273.0 0.001683479 0.065592899 0.160640332 0.000917658 0.02387 0.75243 1.69633 0.00825 -0.00022 0.86742 -0.00009 -0.08478 0.15451 0.00009 1.30243 0.00004 -0.00000 0.00422 0.00000 0.03257 -494.496869670847 -1.15867 0.72134 -0.43733 0.00002 -0.00001 0.00001 0.98493 -0.32351 0.66142 0.79293 2.01546 MP2 RELAXED