Gaussian 09 GINC-N46 ROOT /home/michael/molsimp_comfiles/Ru_31a_27_VAC/Ru_31a_27_VAC.com auto generated ES64L-G09RevE.01 6-Jun-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 123 123 C1[X(C20H14N4O4Ru)] C1[X(C20H14N4O4Ru)] UTPSSh Gen FOpt #p optfreq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop=(regular, npa) 461.30839999999984 0 1 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/345158/Gau-42465.inp" -scrdir="/localscratch/345158/" chk=Ru_31a_27_VAC_LS.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/28=1,40=-1/1,7 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/19=2,28=1,40=-1/1,7 99/9=1/99 /home/michael/molsimp_comfiles/Ru_31a_27_VAC/Ru_31a_27_VAC.com auto ge 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 43 102 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 101.9037000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 33 33 34 34 35 35 36 36 37 37 38 4 11 13 17 33 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 26 19 27 20 28 21 25 22 29 23 30 24 31 25 32 26 34 38 35 39 36 40 37 41 38 42 43 2.0993 2.129 2.1 2.1 2.1 1.2206 1.2793 1.5205 1.4012 1.3448 1.3998 1.0824 1.4002 1.0822 1.4028 1.0827 1.4442 1.342 1.348 1.2207 1.3708 1.3414 1.3868 1.0729 1.3871 1.0843 1.4017 1.4086 1.3956 1.0855 1.3997 1.0824 1.4008 1.0823 1.4013 1.0815 1.3629 1.3753 1.3741 1.3916 1.0678 1.3872 1.0832 1.3912 1.0828 1.4018 1.0825 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 4 11 11 11 13 17 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 1 5 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 17 1 1 34 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 11 13 17 33 13 17 33 33 33 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 10 5 9 9 18 26 26 19 27 27 20 28 28 21 25 25 22 29 29 23 30 30 24 31 31 25 32 32 24 26 26 25 34 38 38 35 39 39 36 40 40 37 41 41 38 42 42 37 43 43 155.4567 79.5802 100.4198 88.8356 75.8765 104.1235 91.1482 90.0 90.0 120.8662 122.1635 116.1652 113.5962 123.48 115.7289 120.5248 118.4969 121.2334 120.1737 119.4271 120.1656 120.1539 118.5256 120.0865 121.3139 124.1889 120.4682 115.239 114.4325 123.0823 121.3218 114.7468 109.5164 113.2105 120.6474 122.6955 117.5932 119.7009 120.9161 122.1486 116.9349 119.1959 119.6615 121.1395 120.9519 118.7105 120.3364 119.821 120.6341 119.5436 120.0463 119.7711 120.1823 120.3793 119.5784 120.0423 119.8982 119.7383 120.3634 119.5162 119.5937 120.8894 121.8692 124.6497 116.768 118.5821 121.8213 122.2706 115.9049 119.4519 120.1227 120.4231 119.4247 119.9453 120.6285 119.6664 119.9012 120.4314 121.0435 120.4562 118.4802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 13 13 1 1 17 17 4 4 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 11 13 17 33 4 13 17 33 4 4 11 11 33 33 5 5 9 9 4 4 11 11 33 33 4 4 11 11 13 13 17 17 2 5 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 9 12 1 1 26 26 1 18 17 17 27 27 18 18 28 28 19 19 25 25 19 19 21 21 20 20 29 29 21 21 30 30 22 22 31 31 23 23 32 32 20 24 1 1 38 38 1 1 34 34 33 33 39 39 34 34 40 40 35 35 41 41 36 36 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 4 4 4 4 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 33 33 33 33 33 33 33 33 4 4 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 18 18 18 18 26 26 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 3 3 3 3 10 10 10 10 5 9 5 9 5 9 18 26 18 26 18 26 18 26 18 26 34 38 34 38 34 38 34 38 1 1 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 1 1 19 27 19 27 25 25 20 28 20 28 21 25 21 25 22 29 22 29 24 26 24 26 23 30 23 30 24 31 24 31 25 32 25 32 20 26 20 26 17 17 35 39 35 39 37 43 37 43 36 40 36 40 37 41 37 41 38 42 38 42 33 43 33 43 -12.6893 -12.6893 167.3107 77.5249 12.7739 12.7739 -167.2261 -76.9372 20.181 157.9502 -159.819 -22.0498 -68.6351 69.1342 -62.5714 116.2519 75.1979 -105.9789 -82.7524 96.0709 97.2476 -83.9291 6.0637 -175.1131 -4.8101 175.359 150.6415 -29.1894 74.7679 -105.0629 -105.2321 74.9371 -166.7113 3.2301 10.9673 -174.9462 -158.8319 15.2546 168.4277 -8.0155 -5.387 178.1698 -24.7267 -158.8363 149.5481 15.4384 -4.2384 -178.4654 172.2437 -1.9833 4.1545 -172.7582 178.3822 1.4695 -170.5403 5.5746 6.3329 -177.5522 158.9614 -8.8352 -17.3368 174.8666 -148.099 -15.5209 28.3485 160.9266 -2.199 165.835 -179.8753 0.3715 1.3253 -178.4279 -179.4051 -0.5452 -1.0847 179.5521 178.6809 -0.6823 -179.5193 0.086 -0.1658 179.4395 179.125 -0.4687 -0.4739 179.9324 -179.0147 0.6695 0.5931 -179.7227 0.0644 -179.7319 179.6625 -0.1338 0.224 -179.7525 -179.9805 0.0429 -0.1022 179.9798 179.8742 -0.0437 -0.3038 -179.9838 179.6136 -0.0663 -0.4504 179.2293 -178.8824 1.7977 0.9456 -178.3743 179.7421 -1.9175 -0.0995 178.2409 -1.0147 179.5308 178.346 -1.1085 0.222 -179.3377 179.6748 0.1152 0.592 -179.0503 -179.8514 0.5063 -0.664 -179.0364 178.9765 0.604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 82369 LenC2= 11750 LenP2D= 38143. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 523 RedAO= T EigKep= 4.60D-05 NBF= 523 NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00256 0.00537 0.00747 0.00838 0.01080 0.01191 0.01548 0.01657 0.01775 0.01858 0.01932 0.01984 0.02021 0.02047 0.02069 0.02078 0.02080 0.02087 0.02092 0.02093 0.02100 0.02102 0.02111 0.02120 0.02127 0.02154 0.02182 0.02229 0.02238 0.02266 0.02284 0.02350 0.02369 0.02576 0.02671 0.04557 0.04956 0.05557 0.06812 0.07696 0.09361 0.11499 0.12543 0.13010 0.13831 0.14647 0.15588 0.15703 0.15926 0.15959 0.15988 0.16007 0.16009 0.16013 0.16035 0.16074 0.16090 0.16377 0.16513 0.16658 0.17584 0.20379 0.21460 0.21922 0.22007 0.22227 0.22437 0.22468 0.23158 0.23404 0.23726 0.24427 0.24773 0.24968 0.25468 0.25494 0.26527 0.27451 0.29499 0.32351 0.35353 0.35471 0.35521 0.35621 0.35663 0.35689 0.35706 0.35712 0.35718 0.35745 0.35824 0.36006 0.36355 0.37857 0.38265 0.39084 0.40140 0.41642 0.42046 0.42874 0.43455 0.44415 0.44993 0.45053 0.45429 0.45643 0.45808 0.45919 0.46654 0.47224 0.47358 0.48334 0.48945 0.50249 0.50999 0.51574 0.53171 0.54945 0.56102 0.68706 0.92190 0.93571 RFO step: Lambda=-2.80430919D-09. 1 2 0.00024403 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 4.06451 4.03288 3.74874 3.89005 3.79841 2.36436 2.46512 2.85104 2.63492 2.54979 2.64516 2.04840 2.64717 2.04916 2.63294 2.04845 2.85190 2.55042 2.46466 2.36361 2.59519 2.49375 2.59530 2.04574 2.66853 2.05023 2.67972 2.70482 2.60738 2.05155 2.68516 2.05086 2.60462 2.05101 2.68551 2.05062 2.57883 2.56445 2.56779 2.62737 2.04348 2.63813 2.04878 2.63863 2.04968 2.62641 2.04869 2.04601 2.73301 1.36425 1.77230 1.65290 1.37317 1.76891 1.56178 1.60605 1.59800 2.16321 2.09893 2.02104 1.98411 2.21116 1.97648 2.09534 2.07080 2.09293 2.11944 2.09696 2.09332 2.09286 2.07095 2.11852 2.09370 2.21018 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0.00008 0.00007 0.00003 0.00003 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00006 -0.00004 -0.00001 0.00001 0.00005 0.00005 -0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 4.06447 4.03287 3.74872 3.89002 3.79841 2.36435 2.46513 2.85106 2.63493 2.54981 2.64517 2.04839 2.64717 2.04916 2.63294 2.04845 2.85193 2.55043 2.46466 2.36361 2.59523 2.49373 2.59527 2.04572 2.66856 2.05024 2.67971 2.70482 2.60738 2.05155 2.68516 2.05086 2.60462 2.05101 2.68550 2.05062 2.57883 2.56444 2.56781 2.62737 2.04348 2.63813 2.04878 2.63863 2.04968 2.62641 2.04869 2.04601 2.73304 1.36425 1.77228 1.65293 1.37319 1.76891 1.56178 1.60610 1.59795 2.16322 2.09894 2.02103 1.98413 2.21118 1.97647 2.09532 2.07080 2.09294 2.11944 2.09696 2.09331 2.09287 2.07095 2.11852 2.09370 2.21017 2.09547 1.97684 2.02278 2.09894 2.16123 1.98304 2.07829 2.06743 2.13658 2.15602 2.01079 2.11509 2.13144 2.01089 2.14072 2.07223 2.09863 2.11229 2.17357 2.02451 2.08511 2.09037 2.07722 2.11559 2.10614 2.09457 2.08247 2.11042 2.08154 2.09123 2.08519 2.12341 2.07459 2.08914 2.13893 2.05509 2.08408 2.15215 2.06499 2.06599 2.13146 2.03294 2.11873 2.08624 2.07524 2.12170 2.06540 2.10872 2.10907 2.08459 2.12194 2.07666 2.13268 2.02259 2.12791 3.13653 3.07802 -0.12012 0.02912 -3.04891 1.61884 0.19562 0.04666 3.12456 -1.56194 -0.01676 -3.11415 3.06455 -0.03283 -1.66411 1.52169 -1.05811 2.01000 2.16248 -1.05260 -1.04875 2.03872 2.17853 -1.01719 0.61148 -2.58424 -0.28814 2.84167 2.45097 -0.70239 1.07824 -2.07513 -2.06347 1.06634 3.10420 -0.03564 0.00221 -3.11716 -3.14106 0.02276 -3.11486 0.02272 0.00314 3.14072 0.00361 3.09916 -3.11739 -0.02185 0.01264 -3.13876 -3.12488 0.00691 -0.01055 3.12443 3.14084 -0.00736 3.09105 -0.00739 -0.04404 3.14072 -3.07463 0.04468 0.02630 -3.13757 3.11984 0.02402 0.01594 -3.07988 -0.05186 3.11290 3.08911 -0.03567 0.00476 -3.12002 -3.08247 0.00639 -0.00718 -3.13971 3.11635 -0.01618 -3.13870 -0.00104 -0.00625 3.13141 3.13789 -0.00345 0.00036 -3.14098 -3.13744 0.01218 0.00043 -3.13314 -0.00080 3.14071 3.14053 -0.00115 0.00044 3.14152 -3.14106 0.00001 0.00036 3.14075 -3.14071 -0.00032 -0.00079 3.13317 -3.14121 -0.00726 -0.01507 3.13439 3.13431 0.00415 0.00450 -3.12566 -3.13111 0.01258 -0.00070 -3.14020 -0.00370 3.14134 3.12590 -0.01225 -0.00092 -3.14065 3.13713 -0.00260 0.00452 -3.13837 -3.13894 0.00136 -0.00383 3.13555 3.13903 -0.00478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001269 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.327062e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 33 33 34 34 35 35 36 36 37 37 38 4 11 13 17 33 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 26 19 27 20 28 21 25 22 29 23 30 24 31 25 32 26 34 38 35 39 36 40 37 41 38 42 43 2.1508 2.1341 1.9837 2.0585 2.01 1.2512 1.3045 1.5087 1.3943 1.3493 1.3998 1.084 1.4008 1.0844 1.3933 1.084 1.5092 1.3496 1.3042 1.2508 1.3733 1.3196 1.3734 1.0826 1.4121 1.0849 1.418 1.4313 1.3798 1.0856 1.4209 1.0853 1.3783 1.0853 1.4211 1.0851 1.3647 1.357 1.3588 1.3903 1.0814 1.396 1.0842 1.3963 1.0846 1.3898 1.0841 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 4 11 11 11 13 17 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 1 5 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 17 1 1 34 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 11 13 17 33 13 17 33 33 33 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 10 5 9 9 18 26 26 19 27 27 20 28 28 21 25 25 22 29 29 23 30 30 24 31 31 25 32 32 24 26 26 25 34 38 38 35 39 39 36 40 40 37 41 41 38 42 42 37 43 43 156.59 78.1659 101.5453 94.7043 78.6768 101.3511 89.4837 92.02 91.5587 123.9429 120.2598 115.7972 113.6813 126.6901 113.244 120.0539 118.6481 119.9163 121.4352 120.1468 119.9386 119.9123 118.657 121.382 119.9599 126.6338 120.0616 113.2643 115.8967 120.2606 123.8292 113.6207 119.0766 118.4561 122.4166 123.5313 115.209 121.1858 122.1223 115.2156 122.6547 118.7301 120.2419 121.0259 124.5357 115.9959 119.468 119.7694 119.0163 121.2143 120.6731 120.01 119.3169 120.918 119.2629 119.8191 119.4729 121.6623 118.8648 119.6986 122.5517 117.7482 119.4086 123.3101 118.3143 118.3723 122.1234 116.4785 121.3948 119.5326 118.9031 121.564 118.3384 120.8208 120.8407 119.4385 121.5778 118.9837 122.1939 115.8867 121.9193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 13 1 17 4 -1 179.7112 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 11 13 17 33 4 13 17 33 4 4 11 11 33 33 5 5 9 9 4 4 11 11 33 33 4 4 11 11 13 13 17 17 2 5 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 9 12 1 1 26 26 1 18 17 17 27 27 18 18 28 28 19 19 25 25 19 19 21 21 20 20 29 29 21 21 30 30 22 22 31 31 23 23 32 32 20 24 1 1 38 38 1 1 34 34 33 33 39 39 34 34 40 40 35 35 41 41 36 36 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 4 4 4 4 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 33 33 33 33 33 33 33 33 4 4 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 18 18 18 18 26 26 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 3 3 3 3 10 10 10 10 5 9 5 9 5 9 18 26 18 26 18 26 18 26 18 26 34 38 34 38 34 38 34 38 1 1 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 1 1 19 27 19 27 25 25 20 28 20 28 21 25 21 25 22 29 22 29 24 26 24 26 23 30 23 30 24 31 24 31 25 32 25 32 20 26 20 26 17 17 35 39 35 39 37 43 37 43 36 40 36 40 37 41 37 41 38 42 38 42 33 43 33 -6.8863 1.6629 -174.6945 92.7454 11.2117 2.6782 179.0283 -89.4855 -0.9563 -178.4297 175.5903 -1.883 -95.3412 87.1854 -60.6387 115.1525 123.8811 -60.3276 -60.1059 116.7937 124.8035 -58.297 35.0173 -148.0831 -16.5006 162.8276 140.4377 -40.2341 61.7871 -118.8847 -118.2208 61.1073 177.862 -2.0367 0.1264 -178.6012 -179.9709 1.3015 -178.4687 1.3021 0.1806 179.9513 0.2044 177.5729 -178.6168 -1.2483 0.7207 -179.8402 -179.0464 0.3927 -0.6027 179.0191 179.9581 -0.4201 177.1089 -0.4209 -2.5185 179.9517 -176.1611 2.5556 1.5119 -179.7715 178.7554 1.3713 0.9129 -176.4712 -2.9777 178.3566 176.9985 -2.0394 0.2776 -178.7603 -176.6172 0.3619 -0.4132 -179.8939 178.5529 -0.9278 -179.8357 -0.0615 -0.3592 179.415 179.787 -0.1984 0.0202 -179.9652 -179.7608 0.7 0.0255 -179.5137 -0.0459 179.9482 179.9392 -0.0667 0.0257 179.996 -179.9684 0.0019 0.0207 179.9516 -179.9495 -0.0185 -0.0456 179.5155 -179.9785 -0.4174 -0.8629 179.5894 179.586 0.2404 0.2581 -179.0874 -179.4018 0.7175 -0.0399 -179.9206 -0.2135 179.9857 179.1003 -0.7005 -0.0507 -179.9453 179.7446 -0.15 0.2571 -179.8165 -179.8483 0.0781 -0.2186 179.655 179.8532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 14 15 16 27 28 29 30 31 32 39 40 41 42 43 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 23 24 25 34 35 36 37 38 6-31g(d) 1 lanl2dz F 1 1.0 1.2350000000e+00 1.0000000000e+00 2 4 11 12 6-31+g(d) 13 17 26 33 6-31+g(d) 1 44 16 F and up 0 1 2 2 2 554.3796303 155.1066871 48.4976263 14.7701594 5.2077363 -0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 66.7118060 77.3503632 18.3571445 11.8404727 8.1179479 2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.9937915 13.9399212 15.2118246 10.5460691 7.5539486 4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 60.3444595 45.2100305 19.1190074 4.2712090 3.03529880 23.29017230 146.09266200 28.91297700 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 405 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 43 43 43 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461.30839999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.032458 0.000000 2.862393 1.220578 0.000000 2.099252 2.174500 1.279257 0.000000 2.846967 2.403673 1.520498 2.379884 0.000000 4.135279 2.953834 2.574102 3.654140 1.401231 0.000000 4.675116 4.339892 3.825528 4.740857 2.407221 1.399842 0.000000 4.177180 5.066495 4.254584 4.859414 2.757834 2.417865 1.400186 0.000000 2.903835 4.704853 3.659086 3.945036 2.334335 2.759320 2.409221 1.402797 0.000000 2.958417 5.834425 4.687030 4.622010 3.590046 4.185431 3.761823 2.516004 1.444178 0.000000 2.128989 5.769106 4.562614 4.131635 3.860264 4.797090 4.709679 3.646221 2.347985 1.347960 0.000000 4.122338 6.958688 5.845416 5.827844 4.650649 5.015439 4.293352 2.906841 2.345234 1.220656 2.240022 0.000000 2.100000 3.551565 2.428074 2.687426 1.344754 2.384520 2.755349 2.382828 1.341983 2.353578 2.600133 3.491331 0.000000 4.937487 2.733018 2.826210 4.048851 2.169786 1.082413 2.157390 3.398656 3.838788 5.257976 5.816598 6.078875 3.367536 0.000000 5.735874 5.045211 4.715874 5.714312 3.394011 2.157160 1.082238 2.157345 3.395900 4.657992 5.693566 5.004839 3.837483 2.487924 0.000000 5.002835 6.129101 5.326875 5.885299 3.838118 3.398658 2.156990 1.082673 2.172259 2.792484 4.075153 2.703401 3.366352 4.292626 2.486688 0.000000 2.100000 5.359834 4.394434 3.226680 4.818929 6.110248 6.703840 6.167641 4.887084 4.559071 3.335341 5.533348 4.200000 6.799799 7.739136 6.895243 0.000000 3.065801 5.858896 5.038716 3.919427 5.535291 6.705281 7.293028 6.814347 5.660299 5.340235 4.181382 6.212293 5.073376 7.307479 8.261202 7.489738 1.370813 0.000000 4.370097 7.031679 6.290826 5.113327 6.889229 8.075923 8.679709 8.178863 7.003331 6.575272 5.346938 7.373267 6.423364 8.647209 9.644907 8.822692 2.399144 1.386825 0.000000 4.866905 7.663345 6.890028 5.637226 7.529879 8.815785 9.442496 8.883115 7.603838 7.083573 5.769251 7.885406 6.966445 9.425222 10.459224 9.541370 2.768063 2.392506 1.387110 0.000000 6.267833 8.933309 8.221769 6.960660 8.917006 10.201010 10.837467 10.270396 8.991489 8.419531 7.094050 9.164832 8.366962 10.785256 11.848427 10.906250 4.169579 3.684360 2.426663 1.401668 0.000000 7.035331 9.723091 8.999215 7.721539 9.708085 11.046760 11.694891 11.092558 9.756411 9.135832 7.790114 9.872869 9.100102 11.654307 12.737228 11.735310 4.999989 4.812431 3.694973 2.420350 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3.05163 3.06501 3.10040 3.11298 3.13113 3.15481 3.16394 3.18315 3.19579 3.21897 3.22972 3.24610 3.26252 3.29588 3.29869 3.32174 3.32885 3.35014 3.36171 3.36323 3.41676 3.43990 3.46365 3.50923 3.53736 3.57820 3.79260 3.85348 3.92522 3.95845 11.22365 1-A. 4.0660 11.1003 -0.1744 11.8228 -102.3273 -143.9828 -237.2305 -6.3270 -2.2616 -5.6609 58.8529 17.1974 -76.0503 -6.3270 -2.2616 -5.6609 126.7559 73.5112 -11.4777 -2.4701 9.7776 12.1834 79.2901 65.3144 1.3248 5.2856 -7541.2051 -2153.1819 -3000.5846 -11.5014 -24.9854 -195.1840 -42.9023 -3.1897 -68.8177 -1990.4260 -2512.6950 -781.4658 21.0464 -19.4660 -122.6414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461.30839999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.154865 0.000000 2.929448 1.251163 0.000000 2.150844 2.256045 1.304486 0.000000 2.890925 2.396674 1.508706 2.385550 0.000000 4.209050 2.972531 2.595032 3.704200 1.394342 0.000000 4.725285 4.360912 3.840053 4.779836 2.403114 1.399759 0.000000 4.202149 5.097232 4.271148 4.888161 2.771833 2.427166 1.400822 0.000000 2.882385 4.738685 3.673540 3.951050 2.365266 2.772035 2.403238 1.393293 0.000000 2.913069 5.922247 4.743074 4.647185 3.673659 4.271253 3.840039 2.593874 1.509160 0.000000 2.134110 5.892283 4.647761 4.195851 3.952288 4.888939 4.779902 3.703163 2.387033 1.304241 0.000000 4.137527 7.065421 5.922781 5.892816 4.738836 5.097232 4.360989 2.971484 2.396758 1.250769 2.254290 0.000000 1.983749 3.538600 2.388209 2.609858 1.349293 2.376809 2.741842 2.376272 1.349623 2.389144 2.612897 3.539190 0.000000 5.040312 2.743745 2.849334 4.117487 2.150990 1.083964 2.171851 3.418268 3.855681 5.352532 5.925282 6.173678 3.355138 0.000000 5.809635 5.073418 4.740652 5.774074 3.389546 2.156435 1.084367 2.157112 3.389298 4.740015 5.773347 5.072710 3.826204 2.506311 0.000000 5.030918 6.173655 5.352632 5.925109 3.855530 3.417788 2.172284 1.083993 2.150534 2.848540 4.116305 2.742935 3.355020 4.329290 2.506099 0.000000 2.058527 5.513489 4.452130 3.261282 4.838710 6.204115 6.779742 6.198316 4.832562 4.438367 3.243651 5.497892 4.040306 6.950719 7.863727 6.942503 0.000000 3.040848 5.914314 4.991155 3.727416 5.601905 6.982908 7.669090 7.178801 5.839670 5.514852 4.347650 6.565822 4.956788 7.639094 8.746558 7.957459 1.373315 0.000000 4.334250 7.083004 6.239375 4.945710 6.929779 8.318439 9.013159 8.493128 7.134610 6.689248 5.451974 7.666857 6.286869 8.952021 10.093512 9.241079 2.403726 1.373372 0.000000 4.839035 7.822325 6.941458 5.657854 7.550484 8.930574 9.548476 8.937120 7.558967 6.958382 5.670660 7.847361 6.815392 9.609988 10.630865 9.621928 2.783421 2.396813 1.412127 0.000000 6.251761 9.113518 8.289599 7.000136 8.947782 10.328122 10.952170 10.326296 8.946595 8.284851 6.987571 9.110666 8.224109 10.989068 12.033131 10.987116 4.198873 3.728411 2.505080 1.418045 0.000000 6.957766 9.915774 9.072282 7.822306 9.650864 10.999244 11.552002 10.866303 9.503524 8.749239 7.470352 9.481915 8.875875 11.688538 12.618826 11.465667 4.978498 4.813551 3.742378 2.420229 1.379763 0.000000 6.521997 9.613404 8.717596 7.546519 9.154289 10.444472 10.902537 10.167445 8.845372 8.043570 6.820563 8.707661 8.324988 11.173195 11.943121 10.708716 4.734437 4.969519 4.217831 2.808721 2.433736 1.420925 0.000000 5.237339 8.447757 7.497490 6.373174 7.843623 9.112541 9.537389 8.797964 7.485618 6.713613 5.510392 7.415184 6.986662 9.867268 10.573611 9.345119 3.598158 4.121459 3.722212 2.466529 2.832988 2.435430 1.378305 0.000000 4.185620 7.434753 6.469848 5.269525 6.901825 8.234589 8.747562 8.068245 6.708215 6.041791 4.776970 6.885843 6.077143 8.973546 9.815171 8.700871 2.317819 2.700898 2.411353 1.431327 2.460997 2.807654 2.417997 1.421110 0.000000 2.879758 6.351161 5.302645 4.176567 5.598945 6.911918 7.387308 6.708100 5.352480 4.758622 3.524661 5.681836 4.727985 7.689222 8.454200 7.361186 1.319636 2.346120 2.787118 2.452129 3.726302 4.171672 3.643470 2.384889 1.364657 0.000000 3.061896 5.468613 4.610772 3.423892 5.273361 6.617533 7.363938 6.980589 5.713106 5.571256 4.544116 6.658804 4.761207 7.214258 8.416994 7.801790 2.079583 1.082558 2.159285 3.401559 4.651483 5.818731 6.044359 5.198528 3.779481 3.283915 0.000000 5.175497 7.592045 6.844725 5.568719 7.627893 9.005419 9.755002 9.291411 7.956633 7.563308 6.356715 8.540982 7.068706 9.581902 10.824653 10.058293 3.381450 2.136386 1.084937 2.179570 2.785480 4.152081 4.908695 4.632667 3.415371 3.871257 2.504102 0.000000 6.907603 9.573524 8.811228 7.507423 9.554586 10.946689 11.625848 11.043138 9.663199 9.045737 7.750643 9.894344 8.887444 11.567939 12.709355 11.731456 4.859862 4.112216 2.753527 2.164005 1.085631 2.152882 3.426265 3.918594 3.440387 4.608649 4.872960 2.591776 0.000000 8.038175 10.921792 10.111512 8.855162 10.723592 12.074483 12.636260 11.947956 10.585130 9.809039 8.529985 10.511332 9.960075 12.750639 13.702501 12.537320 6.046645 5.799694 4.637586 3.407503 2.139959 1.085268 2.169554 3.407308 3.892741 5.256456 6.767042 4.876105 2.485206 0.000000 7.372547 10.439169 9.551203 8.427028 9.934142 11.181054 11.584602 10.820246 9.536854 8.690107 7.519353 9.267512 9.091405 11.916492 12.600383 11.307736 5.694215 6.025537 5.303168 3.893889 3.406304 2.169036 1.085349 2.136694 3.405465 4.518887 7.104610 5.979853 4.311661 2.482852 0.000000 5.201340 8.420193 7.446754 6.439651 7.644504 8.830140 9.156153 8.379188 7.132562 6.333404 5.233375 6.950996 6.756094 9.610788 10.154528 8.862296 3.910573 4.722867 4.574974 3.443288 3.918046 3.429660 2.155789 1.085141 2.164710 2.593141 5.761446 5.556919 5.003616 4.315187 2.487677 0.000000 2.010032 4.797682 3.705810 3.061943 3.634929 4.784805 5.223080 4.704371 3.533625 3.519492 2.918449 4.565918 2.873428 5.569115 6.239965 5.446522 2.915967 3.134876 4.445794 5.362909 6.732660 7.685726 7.540702 6.402421 5.153676 4.085635 2.601821 4.978698 7.151093 8.716305 8.492529 6.586500 0.000000 2.979556 4.374280 3.525124 3.132742 3.630605 4.631196 5.237685 5.026944 4.114224 4.482368 4.130111 5.506328 3.327537 5.223262 6.166903 5.840417 3.953598 3.888088 5.158441 6.261197 7.595531 8.657065 8.628510 7.535446 6.223733 5.214199 3.048769 5.486464 7.884646 9.660725 9.616440 7.775111 1.357046 0.000000 4.290144 5.485378 4.784919 4.465421 4.840845 5.655393 6.147359 5.934169 5.158514 5.430767 5.143965 6.290615 4.569262 6.178917 6.970933 6.629765 5.022682 4.707492 5.819964 7.030619 8.275283 9.420032 9.528266 8.523475 7.178257 6.292351 3.765491 5.941571 8.426053 10.371136 10.542945 8.845344 2.404410 1.390345 0.000000 4.809709 6.747287 5.924741 5.471362 5.837798 6.665681 6.954991 6.496872 5.652136 5.575221 5.211211 6.256733 5.296095 7.308890 7.779425 7.033535 5.252609 4.877781 5.837713 6.994699 8.155999 9.284384 9.439453 8.507916 7.202720 6.428629 4.059760 5.913441 8.270318 10.193480 10.439814 8.867696 2.800848 2.407379 1.396039 0.000000 4.242141 7.025903 6.024147 5.414542 5.828462 6.766941 6.935406 6.234137 5.220087 4.798367 4.269006 5.411124 5.001013 7.558587 7.832476 6.692622 4.480606 4.261380 5.180017 6.162418 7.319802 8.345352 8.414025 7.479251 6.257607 5.508756 3.700701 5.411934 7.537969 9.263799 9.372139 7.802830 2.406325 2.744228 2.397740 1.396301 0.000000 2.911621 6.154727 5.045029 4.352022 4.838906 5.903649 6.117597 5.365021 4.185894 3.711339 3.005355 4.502775 3.882680 6.759650 7.098700 5.905898 3.260922 3.353602 4.449048 5.300534 6.575950 7.511380 7.419128 6.368437 5.170002 4.267184 2.973741 4.928479 6.959074 8.499155 8.356795 6.602423 1.358817 2.332482 2.742128 2.406015 1.389838 0.000000 3.027912 3.354540 2.649014 2.462993 3.000760 3.991125 4.834461 4.893385 4.102904 4.779777 4.522729 5.885367 3.090216 4.430683 5.741954 5.825631 4.202902 4.213187 5.503145 6.582152 7.929018 8.970491 8.904233 7.783736 6.493349 5.441738 3.389540 5.850191 8.238001 9.983143 9.879410 7.982599 2.078340 1.081365 2.160746 3.398326 3.824913 3.294731 0.000000 5.114773 5.528917 5.052541 4.902254 5.208654 5.873331 6.452280 6.445446 5.833387 6.294599 6.105718 7.153133 5.191242 6.227751 7.179826 7.167091 5.905236 5.515375 6.588170 7.859976 9.076805 10.265928 10.427080 9.440628 8.073084 7.202350 4.501839 6.608877 9.160050 11.198828 11.456497 9.781204 3.369216 2.136726 1.084170 2.169995 3.395872 3.825341 2.477838 0.000000 5.894216 7.645185 6.898310 6.489194 6.809438 7.548252 7.793823 7.361483 6.610026 6.521981 6.212120 7.102539 6.318492 8.142406 8.548621 7.832430 6.261044 5.781105 6.621581 7.807705 8.885692 10.046703 10.286786 9.421679 8.118383 7.422152 4.945836 6.567776 8.905717 10.906749 11.291466 9.824123 3.885493 3.396889 2.162639 1.084646 2.163084 3.395915 4.307979 2.519285 0.000000 5.042013 8.080056 7.046681 6.397234 6.790179 7.704657 7.758430 6.936016 5.930574 5.287870 4.736992 5.711261 5.864053 8.539272 8.632006 7.270683 5.059134 4.818432 5.543600 6.415148 7.453676 8.426620 8.527528 7.683033 6.549624 5.934543 4.404587 5.731956 7.640725 9.287629 9.447595 8.025617 3.371582 3.827396 3.395874 2.170336 1.084122 2.137100 4.907462 4.319310 2.520067 0.000000 2.896324 6.670539 5.485312 4.715942 5.202594 6.291828 6.397069 5.475590 4.210184 3.385093 2.464327 4.073391 4.066610 7.223926 7.395886 5.921671 2.961700 3.303779 4.272233 4.862806 6.106211 6.900858 6.694043 5.633128 4.564102 3.691137 3.277209 4.900938 6.601987 7.891358 7.574088 5.804888 2.074428 3.291372 3.823857 3.401920 2.166823 1.082702 4.147301 4.906310 4.313535 2.487788 0.000000 C20H14N4O4Ru C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461.30839999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2539531 0.1032290 0.0979148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 544 544 MxSgAt= 43 MxSgA2= 43. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 82369 LenC2= 11643 LenP2D= 37712. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 523 RedAO= T EigKep= 5.69D-05 NBF= 523 NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 538 538 538 538 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1379.63797914529 -1381.42615984066 -1.788180695367 -1378.47401966811 2.952140172548 -1382.03773933039 -3.563719662275 -1384.26850323941 -2.230763909020 -1384.18807342545 0.080429813954 -1382.76909111646 1.418982308996 -1384.44613849896 -1.677047382504 -1384.50653063578 -0.060392136816 -1384.51951467726 -0.012984041484 -1384.52029476685 -0.000780089586 -1384.52045891993 -0.000164153079 -1384.52051051237 -0.000051592445 -1384.52051210779 -0.000001595414 -1384.52051235797 -0.000000250185 -1384.52051241964 -0.000000061666 -1384.52051243323 -0.000000013590 -1384.52051243429 -0.000000001067 -1384.52051243445 -0.000000000157 -1384.52051243455 -0.000000000095 -1384.52051243419 0.000000000353 -1384.52051243 21 -0.0000 1.314447210048e+03 -9.011345955703e+03 3.408734326684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 959706 IEndB= 959706 NGot= 13421772800 MDV= 13421127011 LenX= 13421127011 LenY= 13420817319 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 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 Ru O C O C C C C C C O O N H H H N C C C C C C C C N H H H H H H N C C C C C H H H H H 99 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-8.968961588107e+03 3.387452647710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 959706 IEndB= 959706 NGot= 13421772800 MDV= 13421127011 LenX= 13421127011 LenY= 13420817319 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.254889 -0.235477 -0.193543 -0.182603 -0.179858 -0.093630 -0.082112 -0.076568 -0.056323 -0.050632 2.379752 1.233258 2.289048 2.550511 2.461322 1.768831 1.849744 1.600608 1.690596 1.874534 beta 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.254889 -0.235477 -0.193543 -0.182603 -0.179858 -0.093630 -0.082112 -0.076568 -0.056323 -0.050632 2.379752 1.233258 2.289048 2.550511 2.461322 1.768831 1.849744 1.600608 1.690596 1.874534 1.314194639719D+03 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 Ru O C O C C C C C C O O N H H H N C C C C C C C C N H H H H H H N C C C C C H H H H H 99 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 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2.55746 2.56104 2.56123 2.56705 2.57393 2.58039 2.58826 2.60747 2.61043 2.62623 2.62985 2.64064 2.64672 2.65365 2.65815 2.66551 2.69836 2.71143 2.71750 2.72325 2.72556 2.73137 2.73496 2.74849 2.74911 2.76457 2.76762 2.76965 2.79059 2.81090 2.82153 2.85514 2.87484 2.88585 2.90187 2.97991 2.99084 3.00813 3.02516 3.03366 3.03756 3.06546 3.09488 3.10374 3.12366 3.15729 3.16425 3.17955 3.18748 3.23096 3.24315 3.25445 3.25828 3.28811 3.29042 3.31406 3.32795 3.33440 3.35678 3.36188 3.37893 3.42537 3.45301 3.47145 3.53544 3.59502 3.77296 3.85943 3.91529 3.96610 13.06305 1-A. 2.71945270e+00 3.57017047e+00 -1.70406084e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9122 9.0745 -0.0433 11.4073 -106.2912 -140.8900 -240.8338 -1.2818 6.4074 -6.6855 56.3804 21.7817 -78.1622 -1.2818 6.4074 -6.6855 144.3687 98.8857 -22.5854 -17.0315 -54.1081 1.7673 114.9848 78.6572 -4.3940 23.0779 -7346.2377 -2480.1065 -3230.7967 145.4848 101.6422 -203.3318 -84.7685 86.4523 -115.2415 -1926.9522 -2453.7726 -874.5414 154.1982 -44.5234 -94.6602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1384.5651433 0. 0. 0. 8.885E-9 6.928E-6 39.7226953,-58.5744691,18.8517738,1.5423509,7.5914456,-2.0779613 C01 [X(C20H14N4O4Ru1)] -3.56326 -0.0510734 2.7280763 0.000007853 0.000003704 -0.000010274 0.000000744 -0.000004046 0.000009727 0.000005711 0.000009411 0.000002548 -0.000005572 -0.000004219 0.000009785 0.000004953 0.000002924 0.000010655 0.000000934 -0.000000905 0.000011413 0.000002813 -0.000001878 0.000010728 -0.000003038 -0.000003948 0.000008066 0.000006076 -0.000000691 0.000010732 0.000005704 -0.000008267 -0.000015275 -0.000005618 0.000000258 0.000005846 -0.000002246 0.000002428 0.000008684 -0.000001473 0.000001260 0.000013401 0.000001914 -0.000001754 0.000011456 0.000000875 -0.000000896 0.000014961 0.000000479 -0.000001262 0.000009521 0.000009184 -0.000003560 -0.000012069 -0.000019758 0.000006074 0.000006219 0.000015315 0.000002813 0.000002291 -0.000002393 0.000002729 -0.000013120 0.000004407 0.000003075 -0.000009639 0.000005679 0.000002810 -0.000012190 0.000007859 0.000006389 -0.000009491 0.000006586 0.000005130 -0.000006245 0.000001760 0.000001323 -0.000009511 0.000008031 0.000003624 0.000003955 -0.000005204 -0.000002871 -0.000004969 -0.000002638 0.000001408 -0.000008442 0.000001631 0.000003212 -0.000012309 0.000006235 0.000005990 -0.000014259 0.000009444 0.000004974 -0.000012514 0.000008105 0.000004248 -0.000008024 -0.000003233 -0.000003237 0.000003664 -0.000003869 -0.000005525 -0.000003136 -0.000012770 -0.000004418 0.000005281 -0.000004510 -0.000003178 0.000000447 -0.000009491 -0.000003791 -0.000000860 -0.000007583 -0.000005726 0.000001666 -0.000003219 -0.000001387 0.000005032 -0.000007796 -0.000004230 0.000002551 -0.000011374 -0.000005626 -0.000000273 -0.000008089 -0.000002700 -0.000003489 -0.000002421 0.000000332 -0.000002536 461.30839999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N46 ROOT /home/michael/molsimp_comfiles/Ru_31a_27_VAC/Ru_31a_27_VAC.com auto generated ES64L-G09RevE.01 123 C1[X(C20H14N4O4Ru)] UTPSSh Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSh/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461.30839999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Ru_31a_27_VAC/Ru_31a_27_VAC.com auto ge Redundant internal coordinates found in file. 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 43 102 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 101.9037000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 -221.7600000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "Ru_31a_27_VAC_LS.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 33 33 34 34 35 35 36 36 37 37 38 4 11 13 17 33 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 26 19 27 20 28 21 25 22 29 23 30 24 31 25 32 26 34 38 35 39 36 40 37 41 38 42 43 2.1508 2.1341 1.9837 2.0585 2.01 1.2512 1.3045 1.5087 1.3943 1.3493 1.3998 1.084 1.4008 1.0844 1.3933 1.084 1.5092 1.3496 1.3042 1.2508 1.3733 1.3196 1.3734 1.0826 1.4121 1.0849 1.418 1.4313 1.3798 1.0856 1.4209 1.0853 1.3783 1.0853 1.4211 1.0851 1.3647 1.357 1.3588 1.3903 1.0814 1.396 1.0842 1.3963 1.0846 1.3898 1.0841 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 4 11 11 11 13 17 2 2 4 1 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 1 5 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 23 23 25 20 20 24 17 1 1 34 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 1 1 1 1 1 1 1 1 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 11 13 17 33 13 17 33 33 33 4 5 5 3 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 10 5 9 9 18 26 26 19 27 27 20 28 28 21 25 25 22 29 29 23 30 30 24 31 31 25 32 32 24 26 26 25 34 38 38 35 39 39 36 40 40 37 41 41 38 42 42 37 43 43 156.59 78.1659 101.5453 94.7043 78.6768 101.3511 89.4837 92.02 91.5587 123.9429 120.2598 115.7972 113.6813 126.6901 113.244 120.0539 118.6481 119.9163 121.4352 120.1468 119.9386 119.9123 118.657 121.382 119.9599 126.6338 120.0616 113.2643 115.8967 120.2606 123.8292 113.6207 119.0766 118.4561 122.4166 123.5313 115.209 121.1858 122.1223 115.2156 122.6547 118.7301 120.2419 121.0259 124.5357 115.9959 119.468 119.7694 119.0163 121.2143 120.6731 120.01 119.3169 120.918 119.2629 119.8191 119.4729 121.6623 118.8648 119.6986 122.5517 117.7482 119.4086 123.3101 118.3143 118.3723 122.1234 116.4785 121.3948 119.5326 118.9031 121.564 118.3384 120.8208 120.8407 119.4385 121.5778 118.9837 122.1939 115.8867 121.9193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 13 13 1 1 17 17 4 4 -1 -2 179.7112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3574 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 11 13 17 33 4 13 17 33 4 4 11 11 33 33 5 5 9 9 4 4 11 11 33 33 4 4 11 11 13 13 17 17 2 5 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 9 12 1 1 26 26 1 18 17 17 27 27 18 18 28 28 19 19 25 25 19 19 21 21 20 20 29 29 21 21 30 30 22 22 31 31 23 23 32 32 20 24 1 1 38 38 1 1 34 34 33 33 39 39 34 34 40 40 35 35 41 41 36 36 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 4 4 4 4 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 33 33 33 33 33 33 33 33 4 4 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 18 18 18 18 26 26 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 3 3 3 3 10 10 10 10 5 9 5 9 5 9 18 26 18 26 18 26 18 26 18 26 34 38 34 38 34 38 34 38 1 1 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 1 1 19 27 19 27 25 25 20 28 20 28 21 25 21 25 22 29 22 29 24 26 24 26 23 30 23 30 24 31 24 31 25 32 25 32 20 26 20 26 17 17 35 39 35 39 37 43 37 43 36 40 36 40 37 41 37 41 38 42 38 42 33 43 33 43 -6.8863 1.6629 -174.6945 92.7454 11.2117 2.6782 179.0283 -89.4855 -0.9563 -178.4297 175.5903 -1.883 -95.3412 87.1854 -60.6387 115.1525 123.8811 -60.3276 -60.1059 116.7937 124.8035 -58.297 35.0173 -148.0831 -16.5006 162.8276 140.4377 -40.2341 61.7871 -118.8847 -118.2208 61.1073 177.862 -2.0367 0.1264 -178.6012 -179.9709 1.3015 -178.4687 1.3021 0.1806 179.9513 0.2044 177.5729 -178.6168 -1.2483 0.7207 -179.8402 -179.0464 0.3927 -0.6027 179.0191 179.9581 -0.4201 177.1089 -0.4209 -2.5185 179.9517 -176.1611 2.5556 1.5119 -179.7715 178.7554 1.3713 0.9129 -176.4712 -2.9777 178.3566 176.9985 -2.0394 0.2776 -178.7603 -176.6172 0.3619 -0.4132 -179.8939 178.5529 -0.9278 -179.8357 -0.0615 -0.3592 179.415 179.787 -0.1984 0.0202 -179.9652 -179.7608 0.7 0.0255 -179.5137 -0.0459 179.9482 179.9392 -0.0667 0.0257 179.996 -179.9684 0.0019 0.0207 179.9516 -179.9495 -0.0185 -0.0456 179.5155 -179.9785 -0.4174 -0.8629 179.5894 179.586 0.2404 0.2581 -179.0874 -179.4018 0.7175 -0.0399 -179.9206 -0.2135 179.9857 179.1003 -0.7005 -0.0507 -179.9453 179.7446 -0.15 0.2571 -179.8165 -179.8483 0.0781 -0.2186 179.655 179.8532 -0.2733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00118 0.00282 0.00481 0.00627 0.00666 0.00969 0.01029 0.01205 0.01296 0.01332 0.01504 0.01561 0.01607 0.01658 0.01746 0.01817 0.01966 0.01971 0.02000 0.02098 0.02121 0.02306 0.02337 0.02372 0.02380 0.02411 0.02450 0.02493 0.02587 0.02605 0.02648 0.02704 0.02727 0.02841 0.02865 0.02880 0.03241 0.05071 0.05691 0.05923 0.06902 0.07236 0.08156 0.08491 0.10370 0.10404 0.10624 0.10741 0.10907 0.11032 0.11149 0.11513 0.12107 0.12127 0.12194 0.12360 0.12398 0.12583 0.12780 0.13053 0.13247 0.14045 0.15068 0.16870 0.17808 0.18097 0.18243 0.18543 0.19218 0.19283 0.19357 0.19549 0.19586 0.20386 0.20407 0.20608 0.20715 0.21471 0.22277 0.24494 0.26610 0.27246 0.27622 0.28707 0.29233 0.29830 0.33947 0.35756 0.36363 0.36457 0.36586 0.36634 0.36649 0.36770 0.36861 0.36878 0.36904 0.36997 0.37020 0.37304 0.37452 0.37564 0.38782 0.40040 0.40139 0.41431 0.42394 0.42511 0.42661 0.42757 0.43701 0.46021 0.47054 0.47408 0.47600 0.48226 0.48667 0.50604 0.50656 0.52325 0.52676 0.69456 0.69885 Angle between quadratic step and forces= 78.62 degrees. 1 2 0.00041377 0.00000009 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 4.06451 4.03288 3.74874 3.89005 3.79841 2.36436 2.46512 2.85104 2.63492 2.54979 2.64516 2.04840 2.64717 2.04916 2.63294 2.04845 2.85190 2.55042 2.46466 2.36361 2.59519 2.49375 2.59530 2.04574 2.66853 2.05023 2.67972 2.70482 2.60738 2.05155 2.68516 2.05086 2.60462 2.05101 2.68551 2.05062 2.57883 2.56445 2.56779 2.62737 2.04348 2.63813 2.04878 2.63863 2.04968 2.62641 2.04869 2.04601 2.73301 1.36425 1.77230 1.65290 1.37317 1.76891 1.56178 1.60605 1.59800 2.16321 2.09893 2.02104 1.98411 2.21116 1.97648 2.09534 2.07080 2.09293 2.11944 2.09696 2.09332 2.09286 2.07095 2.11852 2.09370 2.21018 2.09547 1.97684 2.02278 2.09894 2.16123 1.98306 2.07828 2.06745 2.13657 2.15603 2.01078 2.11509 2.13144 2.01089 2.14073 2.07223 2.09862 2.11230 2.17356 2.02451 2.08511 2.09037 2.07723 2.11559 2.10614 2.09457 2.08247 2.11042 2.08153 2.09124 2.08520 2.12341 2.07458 2.08913 2.13893 2.05509 2.08407 2.15217 2.06497 2.06599 2.13146 2.03293 2.11874 2.08624 2.07525 2.12169 2.06539 2.10872 2.10907 2.08460 2.12193 2.07666 2.13269 2.02260 2.12789 3.13655 3.07802 -0.12019 0.02902 -3.04899 1.61871 0.19568 0.04674 3.12463 -1.56182 -0.01669 -3.11419 3.06463 -0.03286 -1.66402 1.52167 -1.05835 2.00979 2.16213 -1.05292 -1.04905 2.03843 2.17823 -1.01747 0.61117 -2.58454 -0.28799 2.84188 2.45110 -0.70222 1.07839 -2.07493 -2.06334 1.06652 3.10428 -0.03555 0.00221 -3.11718 -3.14108 0.02272 -3.11487 0.02273 0.00315 3.14074 0.00357 3.09923 -3.11745 -0.02179 0.01258 -3.13880 -3.12495 0.00685 -0.01052 3.12447 3.14086 -0.00733 3.09113 -0.00735 -0.04396 3.14075 -3.07459 0.04460 0.02639 -3.13760 3.11987 0.02393 0.01593 -3.08000 -0.05197 3.11291 3.08921 -0.03559 0.00485 -3.11996 -3.08255 0.00632 -0.00721 -3.13974 3.11634 -0.01619 -3.13872 -0.00107 -0.00627 3.13138 3.13788 -0.00346 0.00035 -3.14099 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5.446522 2.915967 3.134876 4.445794 5.362909 6.732660 7.685726 7.540702 6.402421 5.153676 4.085635 2.601821 4.978698 7.151093 8.716305 8.492529 6.586500 0.000000 2.979556 4.374280 3.525124 3.132742 3.630605 4.631196 5.237685 5.026944 4.114224 4.482368 4.130111 5.506328 3.327537 5.223262 6.166903 5.840417 3.953598 3.888088 5.158441 6.261197 7.595531 8.657065 8.628510 7.535446 6.223733 5.214199 3.048769 5.486464 7.884646 9.660725 9.616440 7.775111 1.357046 0.000000 4.290144 5.485378 4.784919 4.465421 4.840845 5.655393 6.147359 5.934169 5.158514 5.430767 5.143965 6.290615 4.569262 6.178917 6.970933 6.629765 5.022682 4.707492 5.819964 7.030619 8.275283 9.420032 9.528266 8.523475 7.178257 6.292351 3.765491 5.941571 8.426053 10.371136 10.542945 8.845344 2.404410 1.390345 0.000000 4.809709 6.747287 5.924741 5.471362 5.837798 6.665681 6.954991 6.496872 5.652136 5.575221 5.211211 6.256733 5.296095 7.308890 7.779425 7.033535 5.252609 4.877781 5.837713 6.994699 8.155999 9.284384 9.439453 8.507916 7.202720 6.428629 4.059760 5.913441 8.270318 10.193480 10.439814 8.867696 2.800848 2.407379 1.396039 0.000000 4.242141 7.025903 6.024147 5.414542 5.828462 6.766941 6.935406 6.234137 5.220087 4.798367 4.269006 5.411124 5.001013 7.558587 7.832476 6.692622 4.480606 4.261380 5.180017 6.162418 7.319802 8.345352 8.414025 7.479251 6.257607 5.508756 3.700701 5.411934 7.537969 9.263799 9.372139 7.802830 2.406325 2.744228 2.397740 1.396301 0.000000 2.911621 6.154727 5.045029 4.352022 4.838906 5.903649 6.117597 5.365021 4.185894 3.711339 3.005355 4.502775 3.882680 6.759650 7.098700 5.905898 3.260922 3.353602 4.449048 5.300534 6.575950 7.511380 7.419128 6.368437 5.170002 4.267184 2.973741 4.928479 6.959074 8.499155 8.356795 6.602423 1.358817 2.332482 2.742128 2.406015 1.389838 0.000000 3.027912 3.354540 2.649014 2.462993 3.000760 3.991125 4.834461 4.893385 4.102904 4.779777 4.522729 5.885367 3.090216 4.430683 5.741954 5.825631 4.202902 4.213187 5.503145 6.582152 7.929018 8.970491 8.904233 7.783736 6.493349 5.441738 3.389540 5.850191 8.238001 9.983143 9.879410 7.982599 2.078340 1.081365 2.160746 3.398326 3.824913 3.294731 0.000000 5.114773 5.528917 5.052541 4.902254 5.208654 5.873331 6.452280 6.445446 5.833387 6.294599 6.105718 7.153133 5.191242 6.227751 7.179826 7.167091 5.905236 5.515375 6.588170 7.859976 9.076805 10.265928 10.427080 9.440628 8.073084 7.202350 4.501839 6.608877 9.160050 11.198828 11.456497 9.781204 3.369216 2.136726 1.084170 2.169995 3.395872 3.825341 2.477838 0.000000 5.894216 7.645185 6.898310 6.489194 6.809438 7.548252 7.793823 7.361483 6.610026 6.521981 6.212120 7.102539 6.318492 8.142406 8.548621 7.832430 6.261044 5.781105 6.621581 7.807705 8.885692 10.046703 10.286786 9.421679 8.118383 7.422152 4.945836 6.567776 8.905717 10.906749 11.291466 9.824123 3.885493 3.396889 2.162639 1.084646 2.163084 3.395915 4.307979 2.519285 0.000000 5.042013 8.080056 7.046681 6.397234 6.790179 7.704657 7.758430 6.936016 5.930574 5.287870 4.736992 5.711261 5.864053 8.539272 8.632006 7.270683 5.059134 4.818432 5.543600 6.415148 7.453676 8.426620 8.527528 7.683033 6.549624 5.934543 4.404587 5.731956 7.640725 9.287629 9.447595 8.025617 3.371582 3.827396 3.395874 2.170336 1.084122 2.137100 4.907462 4.319310 2.520067 0.000000 2.896324 6.670539 5.485312 4.715942 5.202594 6.291828 6.397069 5.475590 4.210184 3.385093 2.464327 4.073391 4.066610 7.223926 7.395886 5.921671 2.961700 3.303779 4.272233 4.862806 6.106211 6.900858 6.694043 5.633128 4.564102 3.691137 3.277209 4.900938 6.601987 7.891358 7.574088 5.804888 2.074428 3.291372 3.823857 3.401920 2.166823 1.082702 4.147301 4.906310 4.313535 2.487788 0.000000 C20H14N4O4Ru C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461.30839999999984 AuxInfo=1/0/N:22,23,21,24,19,18,20,25,17,26;7,6,8,5,9,3,10,13,2,4,11,12;36,35,37,34,38,33;1/E:;(2,3)(4,5)(6,7)(9,10,11,12);(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;1.3,2.3,3.3,4.3,5.3,6-1;/rA:43RuO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s21;s22;s23;s20s24;s17s25;s18;s19;s21;s22;s23;s24;s1;s33;s34;s35;s36;s33s37;s34;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2539531 0.1032290 0.0979148 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 82369 LenC2= 11643 LenP2D= 37712. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 523 RedAO= T EigKep= 5.69D-05 NBF= 523 NBsUse= 523 1.00D-06 EigRej= -1.00D+00 NBFU= 523 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 538 538 538 538 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -1384.56514331440 -1384.56514331 1 -0.0000 1.314194633078e+03 -8.968961575754e+03 3.387452641998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 959706 IEndB= 959706 NGot= 13421772800 MDV= 13421127011 LenX= 13421127011 LenY= 13420817319 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 13421771320 using IRadAn= 2. Defaulting to unpruned grid for atomic number 44. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 8.78D-14 1.00D-09 XBig12= 2.62D+03 2.07D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 8.78D-14 1.00D-09 XBig12= 2.15D+02 1.76D+00. 129 vectors produced by pass 2 Test12= 8.78D-14 1.00D-09 XBig12= 2.41D+00 1.70D-01. 129 vectors produced by pass 3 Test12= 8.78D-14 1.00D-09 XBig12= 1.86D-02 1.23D-02. 129 vectors produced by pass 4 Test12= 8.78D-14 1.00D-09 XBig12= 3.75D-05 3.08D-04. 109 vectors produced by pass 5 Test12= 8.78D-14 1.00D-09 XBig12= 4.08D-08 1.25D-05. 29 vectors produced by pass 6 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-11 4.33D-07. 3 vectors produced by pass 7 Test12= 8.78D-14 1.00D-09 XBig12= 4.06D-14 1.34D-08. 3 vectors produced by pass 8 Test12= 8.78D-14 1.00D-09 XBig12= 1.09D-15 3.15D-09. 2 vectors produced by pass 9 Test12= 8.78D-14 1.00D-09 XBig12= 6.16D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 791 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 548.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.254889 -0.235477 -0.193543 -0.182603 -0.179858 -0.093630 -0.082112 -0.076568 -0.056323 -0.050632 2.379752 1.233258 2.289048 2.550511 2.461322 1.768831 1.849744 1.600608 1.690596 1.874529 beta 101 102 103 104 105 106 107 108 109 110 O O O O O V V V V V -0.254889 -0.235477 -0.193543 -0.182603 -0.179858 -0.093630 -0.082112 -0.076568 -0.056323 -0.050632 2.379752 1.233258 2.289048 2.550511 2.461322 1.768831 1.849744 1.600608 1.690596 1.874529 1.314194633078D+03 804.758 10.115 431.570 -28.448 39.565 408.657 865.727 7.885 503.900 -42.622 53.627 481.494 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 Ru O C O C C C C C C O O N H H H N C C C C C C C C N H H H H H H N C C C C C H H H H H 99 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 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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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9445 26.4330 33.4175 38.8429 47.3066 59.0930 77.8847 95.1435 132.5387 160.5681 161.6990 173.1077 181.6084 198.0881 208.5182 223.7293 239.3233 246.6945 258.8217 288.2098 315.0137 321.9528 341.8234 386.8755 396.6740 401.1253 406.6920 425.7147 461.5059 463.5378 472.6968 496.4455 514.6031 531.2375 543.1685 545.6250 589.9460 636.8055 647.2765 655.0511 668.7966 683.9498 694.3292 697.7464 717.5303 765.0095 768.7939 775.3449 783.1237 785.5991 794.6234 800.2146 846.0152 849.9936 856.3052 873.1840 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