Gaussian 09 GINC-KIMIK2031 CBGUSER 000211965 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 382.2853999999997 0 1 AuxInfo=1/0/N:26,27,28,20,10,11,12,13,19,22,21,16,18,17,23,24,14,25,15,9,7,8,3,2,4,5,6,1/E:(1,2)(5,6)(7,8)(10,11)(15,16)(25,26)/CRV:4.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:51SO1O1OOONNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s8s10;s8s11;s2s7;s1s8s9;s14;s3s16;s17;s1;s9s19;s18;s18;s4s22;s5s21;s6s23s24;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13540.inp" -scrdir="/scratch/" chk=000211965.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/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 R49 R50 R51 R52 R53 1 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 16 16 16 17 18 18 19 19 20 21 21 22 22 23 24 26 26 26 27 27 27 28 28 28 15 19 14 17 23 26 24 27 25 28 10 11 14 12 13 15 15 20 12 29 30 13 31 32 33 34 35 36 16 17 37 38 18 21 22 20 39 40 24 41 23 42 25 25 43 44 45 46 47 48 49 50 51 1.7953 1.7425 1.2207 1.2076 1.3666 1.4525 1.3809 1.4553 1.3914 1.4595 1.4868 1.4891 1.3975 1.5003 1.4928 1.3921 1.3313 1.4102 1.5389 1.1141 1.1199 1.5374 1.1147 1.1192 1.1159 1.1149 1.1149 1.1175 1.5165 1.518 1.1107 1.1166 1.5017 1.3971 1.3921 1.3625 1.0742 1.0875 1.4025 1.089 1.4122 1.0886 1.4124 1.4133 1.093 1.0959 1.0963 1.0955 1.0939 1.096 1.0959 1.0928 1.0941 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 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 15 23 24 25 10 10 11 12 12 13 15 7 7 7 12 12 29 7 7 7 13 13 31 8 8 8 10 10 33 8 8 8 11 11 35 2 2 7 1 1 8 14 14 14 17 17 37 3 3 16 17 17 21 1 1 20 9 9 19 18 18 24 18 18 23 4 4 22 5 5 21 6 6 23 4 4 4 43 43 44 5 5 5 46 46 47 6 6 6 49 49 50 1 4 5 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 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 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 19 26 27 28 11 14 14 13 15 15 20 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 7 16 16 8 9 9 17 37 38 37 38 38 16 18 18 21 22 22 20 39 39 19 40 40 24 41 41 23 42 42 22 25 25 21 25 25 23 24 24 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 89.9621 118.7711 115.823 112.5495 116.0678 118.7605 123.5509 114.3202 115.8573 116.8449 111.3299 111.4062 108.4661 109.4805 110.9524 109.7677 106.6388 110.7705 110.099 109.3217 109.8348 109.8063 106.9288 111.7972 107.0168 111.7843 109.5495 109.2558 107.298 112.7411 106.6925 110.22 111.0555 109.6213 106.2831 120.195 121.9819 117.7822 119.2022 112.3725 127.9189 112.0691 111.2226 107.536 110.1361 110.32 105.3099 121.5398 123.2307 115.229 118.7721 119.4891 121.7335 109.8942 121.311 128.7947 116.4309 116.6938 126.8723 118.7583 121.8878 119.3538 119.2492 122.1157 118.6351 112.0392 127.6257 120.3346 114.8659 123.8139 121.1449 119.9525 121.3189 118.6812 109.4972 110.6233 101.5818 110.9379 111.9159 111.9141 101.9686 108.4973 111.5058 111.4392 111.8091 111.2353 110.0833 109.8586 102.1828 110.9404 111.6741 111.7718 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 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 19 19 15 15 26 26 23 23 23 27 27 24 24 24 28 28 25 25 25 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 20 20 15 15 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 2 2 2 7 7 7 14 14 37 37 38 38 3 3 16 16 17 17 22 22 17 17 21 21 1 1 39 39 18 18 41 41 18 18 42 42 4 4 22 22 5 5 21 21 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 15 15 19 19 23 23 26 26 26 24 24 27 27 27 25 25 28 28 28 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 8 9 20 39 22 25 43 44 45 21 25 46 47 48 23 24 49 50 51 12 29 30 12 29 30 13 31 32 13 31 32 2 16 2 16 10 33 34 10 33 34 11 35 36 11 35 36 1 9 1 9 1 8 19 40 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 17 37 38 17 37 38 3 18 3 18 3 18 21 22 21 22 24 41 24 41 23 42 23 42 9 40 9 40 5 25 5 25 4 25 4 25 6 24 6 24 6 23 6 23 172.4357 -0.0413 -0.5583 179.4483 176.9145 -2.8366 71.1884 -51.3796 -170.3388 -130.9721 53.803 -170.6477 71.6481 -51.1943 -109.9765 72.561 -59.3767 63.079 -178.1426 45.1902 -77.2112 166.791 -120.8212 116.7774 0.7796 7.9075 -113.7753 129.0391 173.1771 51.4943 -65.6913 -4.7518 177.5248 -169.6493 12.6273 9.0263 128.9788 -113.8156 149.3551 -90.6924 26.5131 44.7992 -77.3677 167.6466 -95.121 142.7122 27.7265 37.5038 -151.3242 176.8117 -12.0163 0.6139 -171.0565 -1.1095 179.4819 -54.451 -172.9063 69.818 66.507 -51.9483 -169.2241 -175.8847 65.6599 -51.6158 -54.239 65.4368 -177.4204 67.5988 -172.7254 -55.5826 -175.0839 -55.408 61.7348 -108.1501 128.0749 13.2554 69.53 -54.2449 -169.0644 -97.6226 82.1415 26.7587 -153.4773 142.5865 -37.6494 71.8665 -107.3055 -107.8931 72.935 179.1925 -0.9153 -1.655 178.2373 -178.8704 1.2027 1.983 -177.9439 1.0577 -179.6029 -178.9495 0.3899 -176.3828 -1.0181 3.7222 179.087 -179.4179 0.3536 0.5115 -179.717 -0.7022 176.8269 179.5652 -2.9058 -4.3115 178.1946 -179.2487 3.2574 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-06 272 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 23871 NPrTT= 120951 LenC2= 17990 LenP2D= 54387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.68D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00311 0.00364 0.00518 0.00605 0.00649 0.00738 0.00859 0.00883 0.00947 0.00972 0.01129 0.01708 0.01735 0.01773 0.01908 0.01918 0.01938 0.01999 0.02017 0.02063 0.02080 0.02101 0.02132 0.02236 0.02326 0.02458 0.02587 0.02803 0.02963 0.03498 0.03595 0.04014 0.04205 0.04341 0.05213 0.05443 0.05584 0.05849 0.05924 0.06233 0.06497 0.07999 0.08794 0.08935 0.09019 0.09197 0.09493 0.09845 0.10021 0.10033 0.10102 0.10595 0.10662 0.10709 0.10850 0.12568 0.12668 0.14965 0.15374 0.15865 0.15940 0.15969 0.15979 0.16011 0.16049 0.16068 0.16104 0.16173 0.16440 0.16837 0.18688 0.19816 0.20972 0.21424 0.22419 0.23000 0.23375 0.23650 0.24034 0.24379 0.24747 0.24943 0.24971 0.25015 0.25140 0.25380 0.25637 0.25983 0.26475 0.26779 0.26817 0.27778 0.28529 0.29071 0.30107 0.30518 0.31304 0.31540 0.31567 0.31653 0.31815 0.31997 0.32062 0.32083 0.32123 0.32181 0.32202 0.32318 0.32531 0.33070 0.33458 0.34095 0.34100 0.34159 0.34176 0.34200 0.34310 0.34325 0.34446 0.34507 0.34954 0.35067 0.35099 0.35968 0.36517 0.36672 0.37326 0.38111 0.39165 0.40918 0.42474 0.43840 0.44252 0.44696 0.45685 0.46078 0.46884 0.47807 0.48368 0.49119 0.50319 0.51123 0.56931 0.62781 0.85963 0.89195 RFO step: Lambda=-1.99523629D-08. 1 2 0.00037404 0.00000008 0.00000013 0.00000012 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 R49 R50 R51 R52 R53 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.52167 3.42585 2.40592 2.40181 2.65246 2.79672 2.67300 2.80071 2.66239 2.81136 2.80373 2.81928 2.61754 2.79227 2.79969 2.59383 2.51618 2.64685 2.90349 2.09332 2.08316 2.90541 2.09697 2.08495 2.09477 2.09852 2.09435 2.08236 2.91911 2.91398 2.08247 2.08008 2.82010 2.68647 2.68314 2.60920 2.05398 2.06172 2.64949 2.06657 2.66853 2.06928 2.69523 2.70068 2.08275 2.09232 2.07935 2.07947 2.09052 2.08813 2.08583 2.08786 2.07922 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2.05935 2.12817 2.09290 1.94553 1.94159 1.91862 1.87860 1.91888 1.93062 1.87395 1.91950 1.92020 1.92391 1.90317 1.90707 1.88958 1.92013 1.91505 1.93166 1.89735 1.92309 1.87574 1.92623 1.92794 1.88155 1.92428 1.92528 1.87754 2.13252 2.10341 2.04725 2.09875 1.99229 2.19214 1.96716 1.94157 1.84829 1.86842 1.93681 1.90172 2.07787 2.11689 2.08838 2.05653 2.13518 2.09142 1.92985 2.09181 2.26152 2.04656 2.06682 2.16980 2.09596 2.09300 2.09422 2.09881 2.12537 2.05680 2.04199 2.14307 2.09419 2.06929 2.10903 2.10307 2.08077 2.12126 2.08110 1.93771 1.92007 1.82988 1.92495 1.93347 1.91573 1.83807 1.92038 1.93832 1.91766 1.92843 1.91957 1.92882 1.91334 1.83669 1.92622 1.93382 1.92311 3.13757 -0.00514 0.00431 -3.13585 2.25465 -0.98226 1.04617 -1.08958 3.13486 -2.04604 1.15948 -3.12341 1.09403 -1.03553 -2.03094 1.12195 -1.01171 1.11520 -3.10017 0.63798 -1.49170 2.75564 -2.45707 1.69643 -0.33942 0.33961 -1.75707 2.44347 -2.85167 1.33484 -0.74781 -0.01403 3.13240 -3.10536 0.04107 0.31333 2.39999 -1.81605 -2.90820 -0.82154 1.24560 0.66194 -1.47055 2.76570 -2.40139 1.74931 -0.29763 0.02651 -3.11382 3.08666 -0.05367 0.00447 -3.13831 -0.00095 3.13788 -0.98059 -3.07799 1.15387 1.14894 -0.94846 -2.99978 -3.06756 1.11822 -0.93310 -0.99995 1.13470 -3.07731 1.10701 -3.04152 -0.97034 -3.11395 -0.97930 1.09188 -1.70638 2.47806 0.41433 1.43045 -0.66829 -2.73202 -1.73379 1.41722 0.40651 -2.72567 2.47971 -0.65246 -0.15628 2.99711 2.97568 -0.15411 3.14045 -0.00640 -0.01264 3.12370 -3.12525 -0.05654 0.02838 3.09709 -0.00305 3.14150 3.13693 -0.00171 -3.11273 -0.03483 0.03413 3.11202 3.05249 0.00341 -0.01903 -3.06812 0.05897 -3.09365 3.10250 -0.05012 -0.01035 -3.14064 -3.08678 0.06611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001641 0.000374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.537245e-08 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 R49 R50 R51 R52 R53 1 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 16 16 16 17 18 18 19 19 20 21 21 22 22 23 24 26 26 26 27 27 27 28 28 28 15 19 14 17 23 26 24 27 25 28 10 11 14 12 13 15 15 20 12 29 30 13 31 32 33 34 35 36 16 17 37 38 18 21 22 20 39 40 24 41 23 42 25 25 43 44 45 46 47 48 49 50 51 1.8636 1.8129 1.2732 1.271 1.4036 1.48 1.4145 1.4821 1.4089 1.4877 1.4837 1.4919 1.3851 1.4776 1.4815 1.3726 1.3315 1.4007 1.5365 1.1077 1.1024 1.5375 1.1097 1.1033 1.1085 1.1105 1.1083 1.1019 1.5447 1.542 1.102 1.1007 1.4923 1.4216 1.4199 1.3807 1.0869 1.091 1.4021 1.0936 1.4121 1.095 1.4263 1.4291 1.1021 1.1072 1.1003 1.1004 1.1063 1.105 1.1038 1.1048 1.1003 -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 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 15 23 24 25 10 10 11 12 12 13 15 7 7 7 12 12 29 7 7 7 13 13 31 8 8 8 10 10 33 8 8 8 11 11 35 2 2 7 1 1 8 14 14 14 17 17 37 3 3 16 17 17 21 1 1 20 9 9 19 18 18 24 18 18 23 4 4 22 5 5 21 6 6 23 4 4 4 43 43 44 5 5 5 46 46 47 6 6 6 49 49 50 1 4 5 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 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 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 19 26 27 28 11 14 14 13 15 15 20 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 7 16 16 8 9 9 17 37 38 37 38 38 16 18 18 21 22 22 20 39 39 19 40 40 24 41 41 23 42 42 22 25 25 21 25 25 23 24 24 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 86.5461 117.4074 114.8116 114.5845 117.0997 118.3527 124.4897 117.9934 121.9333 119.9159 111.4692 111.2425 109.9302 107.6361 109.9454 110.6164 107.3688 109.9769 110.0216 110.2334 109.0445 109.2642 108.2653 110.0112 109.724 110.6794 108.7114 110.1847 107.4724 110.3643 110.4646 107.8051 110.2534 110.3092 107.5745 122.1843 120.5194 117.2957 120.2473 114.1514 125.6012 112.7027 111.2473 105.9008 107.0527 110.9722 108.9612 119.052 121.2915 119.6542 117.8324 122.3344 119.8298 110.5734 119.8521 129.5744 117.259 118.4195 124.3213 120.0899 119.9187 119.9908 120.2514 121.7725 117.8495 116.9993 122.7844 119.991 118.5631 120.8374 120.497 119.2181 121.542 119.2368 111.024 110.0127 104.8481 110.2925 110.7746 109.7617 105.3145 110.0289 111.0567 109.8739 110.4906 109.9849 110.5137 109.6252 105.235 110.3661 110.7978 110.1863 -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 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 19 19 15 15 26 26 23 23 23 27 27 24 24 24 28 28 25 25 25 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 20 20 15 15 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 2 2 2 7 7 7 14 14 37 37 38 38 3 3 16 16 17 17 22 22 17 17 21 21 1 1 39 39 18 18 41 41 18 18 42 42 4 4 22 22 5 5 21 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 15 15 19 19 23 23 26 26 26 24 24 27 27 27 25 25 28 28 28 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 8 9 20 39 22 25 43 44 45 21 25 46 47 48 23 24 49 50 51 12 29 30 12 29 30 13 31 32 13 31 32 2 16 2 16 10 33 34 10 33 34 11 35 36 11 35 36 1 9 1 9 1 8 19 40 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 17 37 38 17 37 38 3 18 3 18 3 18 21 22 21 22 24 41 24 41 23 42 23 42 9 40 9 40 5 25 5 25 4 25 4 25 6 24 6 24 6 23 6 179.7654 -0.2908 0.2502 -179.6688 129.1785 -56.2835 59.9872 -62.3844 179.6575 -117.2298 66.4339 -178.9344 62.7073 -59.3082 -116.3603 64.2882 -57.938 63.9265 -177.596 36.5674 -85.4554 157.899 -140.7914 97.1857 -19.4599 19.4484 -100.6834 139.9872 -163.3717 76.4965 -42.8329 -0.8044 179.4753 -177.9517 2.3281 17.9523 137.5076 -104.0514 -166.6153 -47.06 71.381 37.9301 -84.2542 158.465 -137.5978 100.2178 -17.0629 1.5157 -178.4212 176.8623 -3.0746 0.2463 -179.8134 -0.0411 179.7912 -56.1909 -176.3611 66.106 65.8231 -54.3471 -171.88 -175.7643 64.0656 -53.4674 -57.291 65.0176 -176.314 63.431 -174.2604 -55.592 -178.4129 -56.1042 62.5641 -97.7605 141.9921 23.7458 81.9647 -38.2828 -156.5291 -99.3307 81.2145 23.3002 -156.1547 142.0874 -37.3675 -8.9776 171.6949 170.4647 -8.8628 179.9283 -0.3701 -0.7267 178.9749 -179.06 -3.239 1.6255 177.4465 -0.1846 179.9941 179.7243 -0.097 -178.3437 -1.9945 1.9549 178.3041 174.8981 0.1994 -1.084 -175.7827 3.3759 -177.2574 177.7564 -2.8769 -0.5927 -179.9441 -176.8582 -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 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 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:26,27,28,20,10,11,12,13,19,22,21,16,18,17,23,24,14,25,15,9,7,8,3,2,4,5,6,1/E:(1,2)(5,6)(7,8)(10,11)(15,16)(25,26)/CRV:4.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:51SO1O1OOONNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s8s10;s8s11;s2s7;s1s8s9;s14;s3s16;s17;s1;s9s19;s18;s18;s4s22;s5s21;s6s23s24;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4584416 0.0558230 0.0541776 -18.73527 -14.03999 -14.03413 -13.99267 -10.00446 -10.00135 -9.98647 -9.97212 -9.96619 -9.96430 -9.95065 -9.94974 -9.94662 -9.94521 -9.94216 -9.94045 -9.94001 -9.92872 -9.92019 -9.91741 -9.91571 -9.90526 -9.90338 -7.71896 -5.74068 -5.73582 -5.73013 -0.99866 -0.99776 -0.98367 -0.97611 -0.96901 -0.91201 -0.87239 -0.84300 -0.79181 -0.74016 -0.72726 -0.71305 -0.70327 -0.70096 -0.68537 -0.66210 -0.64433 -0.63062 -0.62413 -0.61245 -0.57583 -0.56385 -0.55689 -0.53400 -0.52166 -0.50785 -0.48528 -0.47953 -0.47477 -0.46946 -0.46650 -0.45405 -0.44794 -0.44106 -0.43931 -0.43375 -0.42928 -0.42039 -0.41818 -0.41130 -0.40399 -0.39974 -0.39707 -0.39281 -0.38573 -0.38171 -0.37706 -0.37183 -0.36769 -0.36262 -0.35672 -0.35605 -0.34993 -0.34967 -0.34432 -0.33925 -0.33191 -0.32966 -0.32227 -0.31794 -0.31598 -0.30900 -0.29574 -0.27997 -0.26310 -0.26292 -0.24117 -0.22772 -0.22203 -0.21977 -0.20909 -0.20740 -0.20194 -0.19139 -0.17973 -0.07670 -0.03794 -0.03714 -0.03133 -0.01500 0.00552 0.01717 0.01898 0.04430 0.05411 0.05996 0.06217 0.07003 0.08061 0.08289 0.09346 0.09783 0.10683 0.10989 0.11160 0.11877 0.12112 0.12583 0.13158 0.13286 0.13483 0.14205 0.14333 0.14594 0.14637 0.15334 0.15472 0.15786 0.16077 0.16933 0.17467 0.17663 0.17708 0.17993 0.18306 0.18768 0.19328 0.19758 0.20455 0.20555 0.20908 0.21494 0.21976 0.22284 0.23158 0.23422 0.24068 0.24601 0.25456 0.25752 0.26583 0.26980 0.27186 0.27419 0.28037 0.28443 0.29033 0.29157 0.29890 0.30206 0.30454 0.31215 0.31682 0.32482 0.33041 0.33405 0.33738 0.34253 0.34476 0.34649 0.34989 0.35902 0.36514 0.36873 0.37190 0.37775 0.38180 0.38606 0.39290 0.39954 0.40455 0.40988 0.41887 0.42301 0.42470 0.43495 0.43773 0.44099 0.45264 0.45831 0.46420 0.46545 0.46856 0.47609 0.48821 0.49372 0.50911 0.52205 0.52631 0.53818 0.54387 0.54693 0.55412 0.57019 0.57164 0.58193 0.59011 0.60082 0.60369 0.61711 0.62018 0.63324 0.64037 0.65047 0.65933 0.66543 0.67532 0.69924 0.70993 0.71752 0.72399 0.74216 0.75222 0.76983 0.78172 0.78959 0.79969 0.80195 0.80749 0.81904 0.82550 0.84700 0.85397 0.86238 0.86343 0.87318 0.87662 0.88634 0.88893 0.89323 0.91153 0.91331 0.92249 0.93682 0.93920 0.95126 0.95464 0.97881 0.99374 1.00967 1.01674 1.02981 1.03498 1.04534 1.05003 1.06888 1.07864 1.09254 1.10162 1.10450 1.11088 1.11796 1.11954 1.12571 1.13156 1.13641 1.13662 1.13984 1.14637 1.17054 1.18221 1.18734 1.19780 1.23260 1.26184 1.28272 1.29325 1.32045 1.32971 1.34700 1.36370 1.43795 1.45673 1.49273 1.61224 1.68891 1.70068 1.71544 1.77668 1.82260 5.09814 5.12638 5.26087 7.40989 22.29119 22.38175 22.44350 22.45544 22.49604 22.51470 22.53224 22.53604 22.53891 22.56078 22.58879 22.59723 22.61116 22.63152 22.64327 22.64700 22.68176 22.71852 22.80449 31.51012 31.51460 31.54085 41.53076 41.53489 41.56572 41.57005 41.58287 191.67067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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-0.00032 -0.00269 0.00016 0.00011 0.00043 -0.00028 -0.00059 -0.00032 -0.00028 -0.00016 -0.00008 -0.00012 0.00003 -0.00008 -0.00038 -0.00142 0.00076 0.00047 0.00010 0.00000 -0.00003 -0.00070 -0.00021 0.00000 -0.00010 -0.00002 -0.00001 -0.00001 0.00032 0.00042 0.00002 0.00044 0.00005 0.00015 0.00312 0.00002 0.00004 0.00006 -0.00023 0.00009 -0.00042 0.00003 0.00002 0.00041 0.00014 0.00066 0.00063 0.00005 0.00002 0.00001 0.00000 -0.00294 0.00031 0.00026 0.00078 0.00195 -0.00041 -0.00099 -0.00086 -0.00599 0.00003 -0.00128 0.00016 -0.00034 0.00045 -0.00145 0.01003 -0.00023 0.01373 -0.00258 -0.00368 0.01692 0.01367 0.00680 -0.00238 -0.00124 -0.00523 -0.00120 0.00802 0.00588 -0.00919 0.00726 -0.00112 -0.00466 0.00819 0.01616 0.06284 -0.00689 -0.01160 0.01169 0.05812 0.02238 -0.00490 0.08582 0.03238 -0.00365 -0.04612 0.02140 0.03535 -0.04339 0.03530 0.00668 0.02049 0.01814 0.05684 -0.00842 0.02851 -0.01275 0.00686 0.00143 0.01113 -0.06646 -0.09808 0.02119 -0.02688 0.01323 -0.02228 0.00082 0.00510 0.00369 -0.00875 -0.00250 0.00393 -0.00371 -0.00600 -0.00125 -0.02788 0.02152 -0.04610 -0.05729 0.03096 0.00176 0.02734 -0.24745 -0.01516 0.03004 -0.19348 0.03224 0.13635 -0.17179 -0.18664 0.22835 0.20274 -0.06817 -0.19087 0.05067 0.13111 0.07611 0.15195 1.08924 0.01667 0.06010 -0.59274 0.09290 -0.71443 -0.52003 0.25870 0.36086 -0.41670 1.07923 -0.03041 -0.26389 0.12914 0.51464 0.15499 0.02994 -0.03905 0.63953 -0.19894 0.23584 0.12482 -0.01950 0.39638 0.42342 -0.28343 0.10083 0.17576 0.22690 -0.05584 -0.12211 0.05950 -0.04597 -0.09063 -0.20101 0.01783 -0.41511 0.10594 -0.15455 -0.12741 0.35348 -0.12730 -0.00941 -0.41531 0.26614 -0.11099 0.30610 -0.00391 -0.02745 -0.10946 0.00729 -0.14474 -0.05232 -0.06866 -0.06521 0.27671 0.21553 -0.06855 0.07340 0.15377 -0.00943 0.26287 -0.05703 -0.58792 0.11640 -0.35007 -0.09619 0.06551 0.47711 0.21844 0.01417 -0.13952 0.09421 0.03192 -0.04855 0.17461 -0.10861 0.20969 0.22824 0.23489 0.44602 0.28773 0.35412 0.39797 -0.37735 -0.27325 -0.38500 0.02681 -0.19646 0.10148 0.37580 -0.08218 0.08637 -0.22006 0.11206 -0.01673 0.04266 -0.15758 0.06599 -0.13356 0.03890 -0.00572 0.01939 -0.00456 -0.18617 0.04860 -0.04048 0.30906 -0.17379 -0.21513 0.05867 0.03841 0.24166 -0.27295 -0.55376 -0.22763 0.19251 0.40732 0.18229 0.18439 -1.21291 0.39087 -0.62203 -0.17386 -0.11624 -0.31069 0.03493 -0.04718 -0.17084 0.02952 -0.24630 0.15934 -0.05947 -0.32005 0.40918 0.27471 -0.38933 0.80181 -0.65691 0.29941 0.27182 0.09199 0.22041 -0.04111 0.03799 0.74568 0.50985 -0.74008 -0.97298 -0.53591 -0.61866 0.23108 0.27769 -0.13910 0.10942 0.80577 -0.00986 -0.75073 0.37997 0.00963 0.31472 0.08197 -0.01301 0.04651 0.17529 0.09844 0.01750 -0.04713 0.14907 -0.08391 0.30092 0.08957 0.00030 -0.00038 -0.00225 -0.00412 -0.05232 0.00196 0.00166 0.00357 0.00219 -0.10966 -0.00056 0.06734 -0.05583 0.00760 0.02455 0.01430 -0.00886 -0.00853 0.00332 0.00565 0.01036 -0.00854 0.01331 0.00143 0.00025 -0.00015 -0.00800 -0.01699 -0.00852 0.04303 0.00524 -0.00081 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.4716 1.5663 -0.5946 3.8547 -136.5826 -181.7135 -165.1449 -0.2549 -4.9324 -2.2462 24.5644 -20.5665 -3.9979 -0.2549 -4.9324 -2.2462 380.3541 104.7115 -86.3570 65.5503 78.9686 39.0791 97.6789 12.4265 -38.7430 11.1589 -19284.7044 -1692.9946 -1850.6666 991.9455 -1063.7993 953.6934 219.4526 -661.6366 223.0938 -3867.2882 -3849.0719 -571.8210 100.9761 -216.4651 296.7160 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 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:26,27,28,20,10,11,12,13,19,22,21,16,18,17,23,24,14,25,15,9,7,8,3,2,4,5,6,1/E:(1,2)(5,6)(7,8)(10,11)(15,16)(25,26)/CRV:4.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:51SO1O1OOONNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s8s10;s8s11;s2s7;s1s8s9;s14;s3s16;s17;s1;s9s19;s18;s18;s4s22;s5s21;s6s23s24;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4252282 0.0523004 0.0493026 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 301 301 301 302 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 23871 NPrTT= 120951 LenC2= 17583 LenP2D= 53002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.21D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 298 298 298 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1673.97630399749 -1673.77904807763 0.197255919862 -1674.27697174346 -0.497923665826 -1674.34504586401 -0.068074120553 -1674.44096588156 -0.095920017546 -1674.44891681203 -0.007950930468 -1674.45084847730 -0.001931665278 -1674.45104143969 -0.000192962387 -1674.45107770734 -0.000036267646 -1674.45129740844 -0.000219701108 -1674.45130167078 -0.000004262334 -1674.45129956002 0.000002110761 -1674.45130390485 -0.000004344833 -1674.45130402333 -0.000000118480 -1674.45130403068 -0.000000007349 -1674.45130403165 -0.000000000975 -1674.45130403169 -0.000000000040 -1674.45130403172 -0.000000000029 -1674.45130403 18 1.668750199941e+03 -9.368753212971e+03 3.304697081427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36582319e+00 6.16233187e-01 -2.33917293e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006913017 0.044564324 -0.004804229 0.032390456 0.062244182 0.012679652 -0.031101448 -0.066591043 -0.035151630 0.003973528 -0.001148932 0.008656416 0.001242230 0.011066719 -0.003434983 0.008317928 -0.002740517 -0.005070692 -0.008458510 -0.000370397 0.000852501 0.005319293 -0.010129344 0.020924267 0.000056440 -0.007766566 -0.001664463 0.007362606 0.003262766 -0.005342455 0.005757308 -0.010359527 0.001109249 -0.003077817 0.010295139 -0.009869664 -0.002395923 -0.006478400 -0.012314049 -0.026575079 -0.037455094 -0.017836317 -0.002071094 -0.010478928 -0.007745549 -0.004676027 -0.003674911 0.030499327 0.030847519 0.052458045 0.030338949 -0.012795193 -0.003073097 -0.000374095 -0.013205120 -0.003991797 0.004984804 0.013612822 -0.023601084 -0.003232072 0.002394188 -0.000366550 -0.001986128 0.002062521 0.004316055 -0.001812149 -0.019185480 -0.006815147 0.000493510 -0.016822130 -0.000380726 0.003480926 -0.008105973 -0.009021183 0.002427000 0.003744086 -0.008302670 0.011334316 0.002331680 0.006117185 -0.009484576 0.009971598 -0.002068058 -0.004161047 -0.002590253 0.001619051 0.003172654 -0.004454793 -0.011123763 -0.000032645 -0.000065735 0.000615107 -0.003930728 -0.008192472 0.005337596 0.001560297 0.004395837 -0.000067398 0.004372652 -0.000429363 -0.004379018 -0.002934411 0.000489835 -0.001124875 0.005904398 0.002462974 0.010927363 0.003195558 0.000452187 -0.001343665 -0.006282060 -0.002748875 0.000954620 -0.010248923 -0.006925687 0.003699077 0.003504231 -0.002676149 0.000107267 0.001621877 -0.000611136 0.000518615 -0.002621392 0.000172381 -0.000591491 0.003577398 0.006692994 0.005458109 0.001133448 0.004816217 -0.000347969 0.000532856 0.007800556 0.001771109 0.002367702 0.006582308 -0.003245075 -0.005809664 0.002062316 -0.007583469 -0.003726411 0.004351672 -0.001887595 0.000130548 -0.001779840 0.005308921 -0.003832988 -0.001701636 0.006747735 0.005807694 0.004069237 0.009119302 -0.000958908 0.066591043 0.013410286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1674.49637439600 -1674.49641185212 -0.000037456118 -1674.49641067622 0.000001175900 -1674.49641218672 -0.000001510506 -1674.49641220307 -0.000000016348 -1674.49641223491 -0.000000031838 -1674.49641223685 -0.000000001940 -1674.49641223692 -0.000000000073 -1674.49641223682 0.000000000097 -1674.49641224 9 1.667502710724e+03 -9.250680330720e+03 3.246534667721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113743 -18.798610 -18.789547 -18.783903 -18.761954 -18.739351 -14.045195 -14.043779 -13.991169 -10.009847 -10.000952 -9.992169 -9.977365 -9.973100 -9.972725 -9.956274 -9.950880 -9.948893 -9.948151 -9.947961 -9.947657 -9.939452 -9.929596 -9.928015 -9.921138 -9.920850 -9.914272 -9.913974 -7.714910 -5.736851 -5.732776 -5.725925 -0.980842 -0.960172 -0.958464 -0.952435 -0.950800 -0.912187 -0.872489 -0.845004 -0.788445 -0.732399 -0.722292 -0.714968 -0.703483 -0.696351 -0.684423 -0.652885 -0.641809 -0.627991 -0.622937 -0.620770 -0.578769 -0.567849 -0.549545 -0.536799 -0.523157 -0.504482 -0.483500 -0.478589 -0.477369 -0.468209 -0.459851 -0.455704 -0.446054 -0.442718 -0.434668 -0.425866 -0.424339 -0.411956 -0.410781 -0.402144 -0.399190 -0.398390 -0.393161 -0.390521 -0.386693 -0.382460 -0.379754 -0.373980 -0.368678 -0.364730 -0.354722 -0.353640 -0.350993 -0.349994 -0.342244 -0.339956 -0.331861 -0.324974 -0.321936 -0.316117 -0.313029 -0.305779 -0.285647 -0.264404 -0.261617 -0.246257 -0.239104 -0.230962 -0.224290 -0.221099 -0.215934 -0.211547 -0.207172 -0.201530 -0.173495 -0.103625 -0.042671 -0.036601 -0.033815 -0.015937 -0.013359 0.015942 0.022436 0.030014 0.045019 0.053816 0.054476 0.074640 0.081680 0.085681 0.099978 0.105756 0.107366 0.109438 0.114601 0.117044 0.117246 0.122738 0.126704 0.132638 0.136845 0.138908 0.143073 0.144985 0.149045 0.151357 0.152423 0.154618 0.164385 0.164996 0.167197 0.171835 0.174231 0.176723 0.179618 0.183035 0.188619 0.191311 0.197081 0.198335 0.205879 0.208560 0.216927 0.223036 0.226298 0.234798 0.236666 0.243946 0.249900 0.253616 0.259004 0.260108 0.267710 0.271764 0.275751 0.280231 0.284760 0.290321 0.292691 0.296851 0.297608 0.301254 0.303921 0.310762 0.315161 0.318149 0.324782 0.328361 0.334590 0.340880 0.345178 0.347301 0.352205 0.356518 0.366037 0.371734 0.378765 0.389012 0.389561 0.393024 0.398137 0.399164 0.413608 0.415474 0.419944 0.424324 0.426670 0.437858 0.444170 0.447257 0.453476 0.457338 0.468876 0.476695 0.481610 0.490370 0.491025 0.500439 0.505632 0.524517 0.537233 0.547640 0.555091 0.568195 0.570674 0.580344 0.586703 0.588150 0.595040 0.607226 0.620882 0.625837 0.634508 0.647668 0.661401 0.669492 0.676206 0.696439 0.712432 0.722844 0.735856 0.742895 0.757475 0.768306 0.787258 0.789894 0.799953 0.807252 0.817970 0.835820 0.836836 0.844163 0.854951 0.856483 0.863843 0.873448 0.876988 0.884691 0.891981 0.897362 0.902760 0.913324 0.916800 0.925886 0.944675 0.951440 0.961345 0.979614 0.984129 1.002052 1.006323 1.014541 1.031151 1.053018 1.058958 1.065260 1.077251 1.079254 1.096177 1.101156 1.109115 1.122149 1.123308 1.124696 1.133746 1.138854 1.150416 1.165712 1.167860 1.171882 1.180488 1.183138 1.193687 1.202051 1.227586 1.258544 1.287035 1.288937 1.298136 1.348162 1.387080 1.427563 1.446279 1.495365 1.603844 1.675430 1.700012 1.708587 1.737073 1.767632 5.100119 5.121018 5.247295 7.395081 22.275508 22.378518 22.437856 22.450746 22.489070 22.506643 22.515189 22.524393 22.526499 22.560348 22.571892 22.599566 22.618914 22.620488 22.631810 22.638921 22.668841 22.715389 22.788464 31.493820 31.507124 31.540666 41.531903 41.541207 41.550011 41.555767 41.568842 191.648189 121.096082 29.117417 29.117491 29.117208 29.117051 29.117629 22.046376 22.046455 22.046559 15.957686 15.956229 15.956540 15.955020 15.955285 15.955239 15.958103 15.958453 15.957340 15.958538 15.957656 15.957232 15.958449 15.956722 15.953400 15.953713 15.955783 15.952508 15.952867 18.392527 17.454694 17.459717 17.471317 2.414561 2.537868 2.497803 2.500825 2.645119 1.849324 1.955374 2.020132 1.617817 1.617197 1.843482 1.839108 1.715129 1.727035 1.667989 1.633190 1.850955 1.598349 1.650392 1.566374 1.817096 1.740994 1.658918 1.520661 1.517000 1.697410 1.464539 1.420733 1.187866 1.496138 1.528218 1.589043 1.507738 1.450881 1.633174 1.281462 1.287191 1.326071 1.295978 1.288880 1.489714 1.184071 1.321851 1.320003 1.407671 1.284387 1.347623 1.385999 1.509714 1.739937 1.244576 1.461616 1.454459 1.479937 1.320216 1.537227 1.736887 1.716935 1.641708 1.835317 1.934283 1.751425 1.902185 2.093948 1.409155 2.041726 1.715553 2.167424 1.963574 2.219154 1.838352 2.059612 2.341163 1.999588 1.669062 1.873243 1.632240 1.853624 2.026677 2.094919 2.019454 2.012726 1.775735 2.279791 1.940179 1.841718 1.617045 1.657710 1.691680 1.349428 1.520637 1.388603 1.496558 1.564794 1.481226 1.250127 1.332599 1.588726 1.318125 1.301126 1.521747 1.604659 1.232322 1.172660 1.461268 1.334095 1.359518 1.315060 1.436619 1.366639 1.626551 1.549538 1.679522 1.502462 1.202677 1.312727 1.507651 1.651533 2.039392 1.331024 1.288018 1.502756 1.195672 1.647271 1.593817 1.461225 1.755180 1.511490 1.428523 1.568843 1.824732 1.537189 1.668513 1.610896 1.779068 1.536772 1.758194 1.976549 1.717694 1.662721 1.943281 1.664320 1.687145 2.241765 1.938373 1.890370 1.802697 1.739040 1.829179 1.597392 1.948342 1.601245 1.766042 1.765800 1.656096 1.757965 2.511905 1.829037 2.044805 1.995619 1.928384 1.757265 2.049424 2.448417 2.434992 1.951921 2.467153 2.262688 2.141340 2.342996 2.487583 2.452128 2.313858 1.871792 2.001915 2.314913 2.004315 2.715910 2.648191 2.160976 2.338953 2.180781 1.984727 2.366204 2.278412 2.283716 2.317301 3.166023 2.397245 2.175459 2.400719 2.385002 2.293723 2.218377 2.243637 2.412144 2.156435 2.487554 2.406732 2.505541 2.384266 2.582524 2.404113 2.557617 2.472560 2.580264 2.633372 2.651249 2.619975 2.736448 2.708444 2.697058 2.763359 2.825508 2.650715 2.849344 2.877186 2.740843 2.718150 2.610563 3.018150 2.878673 2.937752 2.692095 2.692608 2.865275 2.628161 2.877131 2.890659 2.839828 2.874580 2.751300 2.863001 2.837375 2.717127 2.762666 2.859750 2.721748 2.631759 2.783668 2.882649 2.793299 2.791300 2.808436 2.763334 2.743185 2.825618 2.797417 2.722532 2.653585 2.891275 2.734330 2.910652 2.759208 2.827183 3.035999 2.895770 3.030199 2.765914 2.945493 2.897744 3.077674 3.837481 4.035445 3.580615 5.170623 5.130425 5.332743 5.423611 5.451952 13.838388 13.887476 13.871886 29.764856 57.408524 57.396775 57.401723 57.403068 57.406908 57.392801 57.408624 57.392755 57.392487 57.411505 57.407949 57.383984 57.406539 57.386602 57.395900 57.390646 57.386601 57.400266 57.384352 80.072516 80.071725 80.070182 105.843710 105.843378 105.841519 105.843927 105.840694 495.220773 1.667502710724D+03 PT31900.500S 2017-11-16T14:52:08.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74103 1.22736 0.97739 1.00766 1.09148 0.82314 1.79297 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5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74107 1.22731 0.97813 1.00745 1.09213 0.84206 1.79049 1.80428 1.80017 0.21163 0.20997 0.21018 0.60232 0.77354 0.72641 0.35502 0.78629 0.63707 1.13252 0.85920 0.96982 0.86890 1.17301 1.15955 1.04496 0.40285 0.34144 0.33514 1.13253 0.85916 0.97394 0.86898 1.24800 0.99191 1.12682 0.40670 0.34045 0.28593 1.13232 0.85941 0.94265 0.90675 1.11474 1.18840 1.12538 0.28544 0.41264 0.31285 1.13234 0.85941 0.94076 0.91822 1.08665 1.23131 1.10666 0.25923 0.40851 0.35979 1.13231 0.85943 0.93763 0.91980 1.06982 1.16334 1.19623 0.31098 0.34772 0.36726 1.15922 0.83106 0.82418 0.67490 1.01392 0.96918 1.08768 0.17096 0.11132 0.27796 1.15908 0.83121 0.81279 0.67524 0.94604 1.13478 1.02050 0.06072 0.29582 0.14513 1.15969 0.83044 0.87760 0.74164 0.96581 0.97908 0.99961 0.06421 0.29314 0.18633 1.17427 0.81422 0.72993 0.65883 0.86272 0.80612 0.98203 0.05910 0.08625 0.23201 1.17429 0.81420 0.73061 0.66130 0.90635 0.86441 0.87518 0.11490 0.11428 0.13951 1.17430 0.81425 0.73140 0.64735 0.88513 0.92721 0.83088 0.06067 0.18354 0.11228 1.17428 0.81418 0.73063 0.66562 0.86620 0.89924 0.88010 0.10385 0.17559 0.10510 1.17454 0.81410 0.78742 0.25832 0.82169 0.87377 0.78465 0.07892 0.05088 0.11797 1.17449 0.81424 0.77359 0.41845 0.85748 0.83257 0.84654 -0.00589 0.23048 0.15471 1.17421 0.81408 0.72179 0.73881 0.91660 0.88161 0.90919 0.20884 0.13350 0.16444 1.17466 0.81374 0.79148 0.37370 0.89095 0.70474 0.85277 0.04694 0.16943 0.05415 1.17434 0.81387 0.75157 0.46108 0.88280 0.83151 0.89956 -0.06544 0.08955 -0.23732 1.17442 0.81425 0.75528 0.58714 0.90266 0.86524 0.83464 0.18894 0.25075 0.12071 1.17444 0.81427 0.77170 0.40042 0.83893 0.83935 0.90716 0.09506 0.19280 0.14193 1.17434 0.81394 0.74785 0.59702 0.89753 0.81524 0.91311 0.18024 0.21829 0.20312 1.17434 0.81387 0.74924 0.62115 0.90504 0.80006 0.91889 0.14168 0.20115 0.17477 1.17442 0.81385 0.76495 0.36129 0.92380 0.79387 0.82179 -0.05730 0.12646 0.04966 1.17441 0.81386 0.76317 0.35591 0.90084 0.85165 0.79009 -0.06599 0.12863 0.00970 1.17440 0.81386 0.76193 0.36950 0.76991 0.84755 0.92393 0.01639 0.18182 0.09586 1.17437 0.81431 0.74825 0.69324 0.76107 0.95361 0.91218 0.09981 0.20200 0.16501 1.17438 0.81431 0.74689 0.69581 0.77811 0.87055 0.97718 0.11092 0.15000 0.20846 1.17438 0.81429 0.74755 0.70068 0.96732 0.82760 0.82803 0.20681 0.12891 0.12920 0.51228 0.25021 0.50431 0.21666 0.51229 0.25872 0.50633 0.19426 0.51030 0.25123 0.51102 0.24895 0.51238 0.25432 0.50552 0.21349 0.50899 0.22995 0.50705 0.22239 0.50564 0.23180 0.51212 0.23566 0.50548 0.19664 0.50362 0.18195 0.50847 0.23193 0.51281 0.27305 0.51380 0.25255 0.51374 0.25268 0.51249 0.26161 0.51017 0.24189 0.50866 0.22985 0.51197 0.25145 0.51395 0.25598 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.204477 -0.287397 -0.234412 -0.280589 -0.302880 -0.304523 -0.120390 -0.081322 -0.097546 -0.405469 -0.395032 -0.367019 -0.414800 0.237732 -0.096654 -0.663067 0.127440 0.398485 -0.494038 -0.176048 -0.560671 -0.500184 0.227211 0.277718 0.044847 -0.523855 -0.526607 -0.524790 0.237506 0.279028 0.228986 0.299410 0.238471 0.240029 0.233298 0.280985 0.261055 0.270562 0.262567 0.252227 0.297874 0.314432 0.259596 0.214145 0.233643 0.233582 0.225895 0.247941 0.261496 0.236585 0.230073 0.00000 1.44432802e+00 -1.65432858e-01 2.67621404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6711 -0.4205 0.6802 3.7572 -137.1275 -169.0859 -176.8480 -5.0925 -7.9838 -7.0229 23.8930 -8.0654 -15.8275 -5.0925 -7.9838 -7.0229 420.4253 56.3521 -65.0867 99.4580 21.7612 -37.6574 101.1955 8.2842 -20.7272 -9.8460 -21030.6027 -1553.5045 -2099.4669 862.5311 -46.7851 1060.4427 -297.5697 128.9771 -305.0060 -4134.5084 -4118.9002 -590.1253 25.5901 -93.8018 359.1784 0 -1674.4964122 6.903E-9 9.084E-6 17.763835,-5.9964425,-11.7673925,-3.7861273,-5.9357873,-5.2213317 C01 [X(C19H23N3O5S1)] 1.444328 -0.1654329 0.2676214 @ 0.000000975 0.000001325 0.000000690 0.000003074 0.000005312 0.000015598 0.000017140 0.000005339 0.000014031 -0.000001836 -0.000028277 -0.000022041 0.000005399 -0.000003274 -0.000009132 0.000010151 -0.000007629 -0.000005524 0.000027332 0.000008756 0.000003943 -0.000017724 -0.000000830 -0.000005690 -0.000000471 -0.000007170 0.000013162 -0.000002906 0.000003911 0.000012681 -0.000012343 -0.000005693 -0.000005682 0.000006233 0.000013179 -0.000000965 -0.000006422 -0.000011961 -0.000000142 -0.000022823 -0.000009217 -0.000018282 0.000010124 0.000003402 -0.000004503 0.000012926 0.000009162 0.000008274 -0.000013175 -0.000027113 -0.000013975 0.000011255 0.000010417 -0.000004349 -0.000009440 -0.000007418 -0.000006336 0.000000635 0.000008153 -0.000002275 -0.000008895 -0.000001641 0.000000041 -0.000010101 -0.000009766 -0.000007455 0.000025703 0.000039151 0.000020639 0.000005970 0.000002761 0.000004812 -0.000021311 -0.000002852 0.000007172 0.000006672 0.000017262 0.000016805 -0.000001538 0.000003962 -0.000000529 0.000001798 -0.000002490 -0.000005279 -0.000001252 0.000001293 -0.000004055 0.000001421 0.000001741 0.000000369 0.000001742 0.000003694 0.000001828 0.000000533 -0.000002230 0.000005937 0.000003956 -0.000006364 0.000000479 -0.000000867 0.000000668 -0.000002803 0.000000755 0.000002407 0.000000177 -0.000001253 -0.000000413 0.000000900 -0.000005334 0.000003319 0.000002920 -0.000000475 0.000003694 -0.000005518 0.000001526 -0.000002741 0.000002288 -0.000002226 -0.000001334 0.000001331 0.000001771 0.000000393 0.000001632 0.000003784 0.000001078 0.000004896 -0.000003694 -0.000009179 -0.000007188 0.000003988 0.000004149 -0.000002587 -0.000011272 0.000001434 -0.000004428 -0.000002925 -0.000003071 0.000000032 0.000001747 -0.000000672 0.000004864 -0.000000998 -0.000003652 -0.000000360 -0.000002636 -0.000000812 -0.000001410 -0.000002190 -0.000001166 -0.000006413 -0.000002502 0.000001003 0.000001420 382.2853999999997 AuxInfo=1/0/N:26,27,28,20,10,11,12,13,19,22,21,16,18,17,23,24,14,25,15,9,7,8,3,2,4,5,6,1/E:(1,2)(5,6)(7,8)(10,11)(15,16)(25,26)/CRV:4.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:51SO1O1OOONNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s8s10;s8s11;s2s7;s1s8s9;s14;s3s16;s17;s1;s9s19;s18;s18;s4s22;s5s21;s6s23s24;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000211965 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H23N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.2853999999997 0 1 AuxInfo=1/0/N:26,27,28,20,10,11,12,13,19,22,21,16,18,17,23,24,14,25,15,9,7,8,3,2,4,5,6,1/E:(1,2)(5,6)(7,8)(10,11)(15,16)(25,26)/CRV:4.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:51SO1O1OOONNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s8s10;s8s11;s2s7;s1s8s9;s14;s3s16;s17;s1;s9s19;s18;s18;s4s22;s5s21;s6s23s24;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16657.inp" -scrdir="/scratch/" chk=000211965-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000055 0.080539 0.024170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.555485e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2662.1464713595 334 776 334 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H23N3O5S 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 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:26,27,28,20,10,11,12,13,19,22,21,16,18,17,23,24,14,25,15,9,7,8,3,2,4,5,6,1/E:(1,2)(5,6)(7,8)(10,11)(15,16)(25,26)/CRV:4.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:51SO1O1OOONNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s8s10;s8s11;s2s7;s1s8s9;s14;s3s16;s17;s1;s9s19;s18;s18;s4s22;s5s21;s6s23s24;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4252282 0.0523004 0.0493026 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= 23871 NPrTT= 120951 LenC2= 17583 LenP2D= 53002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.21D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 298 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1674.02633145897 -1673.65852596662 0.367805492348 -1674.32059279512 -0.662066828494 -1674.33734084460 -0.016748049486 -1674.48393082621 -0.146589981612 -1674.49221518400 -0.008284357786 -1674.49584366602 -0.003628482017 -1674.49615566965 -0.000312003634 -1674.49620920767 -0.000053538021 -1674.49621516566 -0.000005957984 -1674.49637805450 -0.000162888843 -1674.49638201823 -0.000003963728 -1674.49637959366 0.000002424567 -1674.49638276232 -0.000003168665 -1674.49638286739 -0.000000105065 -1674.49638287028 -0.000000002889 -1674.49638287072 -0.000000000437 -1674.49638287075 -0.000000000030 -1674.49638287070 0.000000000046 -1674.49638287 19 1.667502771538e+03 -9.250680634594e+03 3.246535008825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 7.54D+02 1.17D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 3.14D+02 3.03D+00. 153 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 1.69D+00 9.87D-02. 153 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.73D-03 4.08D-03. 115 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 2.13D-07 3.37D-05. 11 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 2.54D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 6.45D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 740 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.898 -14.392 262.107 -21.206 5.075 164.313 631.207 -47.592 587.380 -58.830 20.632 276.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8355.799S 2017-11-19T00:54:15.000+01:00 -88.11373 -18.79861 -18.78955 -18.78391 -18.76195 -18.73935 -14.04520 -14.04376 -13.99116 -10.00984 -10.00095 -9.99215 -9.97737 -9.97311 -9.97272 -9.95628 -9.95087 -9.94889 -9.94815 -9.94796 -9.94766 -9.93946 -9.92959 -9.92802 -9.92113 -9.92084 -9.91427 -9.91398 -7.71490 -5.73684 -5.73276 -5.72591 -0.98084 -0.96018 -0.95846 -0.95243 -0.95080 -0.91218 -0.87249 -0.84500 -0.78845 -0.73239 -0.72229 -0.71496 -0.70348 -0.69635 -0.68442 -0.65288 -0.64181 -0.62799 -0.62294 -0.62077 -0.57877 -0.56785 -0.54955 -0.53680 -0.52315 -0.50448 -0.48350 -0.47859 -0.47737 -0.46821 -0.45985 -0.45570 -0.44605 -0.44271 -0.43467 -0.42587 -0.42434 -0.41195 -0.41078 -0.40215 -0.39919 -0.39839 -0.39316 -0.39052 -0.38669 -0.38245 -0.37975 -0.37397 -0.36867 -0.36473 -0.35472 -0.35364 -0.35099 -0.34999 -0.34224 -0.33996 -0.33186 -0.32497 -0.32193 -0.31611 -0.31303 -0.30578 -0.28565 -0.26440 -0.26161 -0.24626 -0.23909 -0.23096 -0.22428 -0.22110 -0.21593 -0.21155 -0.20717 -0.20154 -0.17349 -0.10363 -0.04267 -0.03659 -0.03381 -0.01593 -0.01336 0.01594 0.02244 0.03002 0.04502 0.05381 0.05447 0.07463 0.08168 0.08569 0.09998 0.10576 0.10737 0.10944 0.11461 0.11705 0.11725 0.12275 0.12671 0.13265 0.13685 0.13891 0.14309 0.14499 0.14904 0.15137 0.15243 0.15463 0.16439 0.16499 0.16720 0.17186 0.17424 0.17673 0.17962 0.18304 0.18863 0.19132 0.19710 0.19833 0.20589 0.20857 0.21693 0.22305 0.22630 0.23485 0.23669 0.24395 0.24993 0.25363 0.25902 0.26015 0.26772 0.27177 0.27577 0.28028 0.28479 0.29035 0.29271 0.29689 0.29763 0.30126 0.30394 0.31077 0.31518 0.31817 0.32482 0.32842 0.33457 0.34092 0.34521 0.34730 0.35222 0.35654 0.36604 0.37172 0.37878 0.38902 0.38955 0.39302 0.39814 0.39917 0.41366 0.41548 0.41996 0.42433 0.42668 0.43785 0.44418 0.44727 0.45348 0.45734 0.46890 0.47668 0.48162 0.49036 0.49102 0.50046 0.50563 0.52451 0.53725 0.54763 0.55514 0.56821 0.57068 0.58037 0.58674 0.58815 0.59504 0.60723 0.62087 0.62582 0.63448 0.64766 0.66143 0.66944 0.67621 0.69645 0.71245 0.72285 0.73585 0.74288 0.75749 0.76831 0.78724 0.78988 0.79989 0.80726 0.81796 0.83584 0.83685 0.84416 0.85495 0.85650 0.86384 0.87345 0.87699 0.88471 0.89199 0.89738 0.90275 0.91332 0.91681 0.92591 0.94467 0.95144 0.96136 0.97960 0.98413 1.00205 1.00634 1.01455 1.03116 1.05302 1.05895 1.06526 1.07726 1.07924 1.09618 1.10116 1.10913 1.12216 1.12334 1.12469 1.13377 1.13886 1.15043 1.16572 1.16788 1.17187 1.18050 1.18315 1.19372 1.20205 1.22760 1.25858 1.28703 1.28895 1.29814 1.34818 1.38710 1.42759 1.44629 1.49537 1.60385 1.67546 1.70005 1.70861 1.73705 1.76764 5.10011 5.12103 5.24731 7.39509 22.27551 22.37853 22.43787 22.45075 22.48907 22.50665 22.51519 22.52439 22.52650 22.56035 22.57189 22.59957 22.61891 22.62049 22.63182 22.63892 22.66884 22.71539 22.78846 31.49382 31.50714 31.54068 41.53190 41.54121 41.55001 41.55577 41.56884 191.64820 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.204397 -0.287482 -0.234456 -0.280528 -0.302955 -0.304495 -0.120401 -0.081381 -0.097766 -0.405353 -0.395175 -0.367337 -0.414674 0.237780 -0.096190 -0.662983 0.127553 0.398333 -0.494023 -0.176026 -0.560892 -0.500290 0.227098 0.278223 0.044782 -0.523907 -0.526661 -0.524591 0.237462 0.279069 0.229058 0.299410 0.238529 0.240094 0.233261 0.280965 0.260998 0.270506 0.262546 0.252222 0.297883 0.314477 0.259620 0.214164 0.233649 0.233598 0.225909 0.247974 0.261448 0.236527 0.230033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 S O O O O O N N N C C C C C C C C C C C C C C C C C C C 0.204397 -0.287482 -0.234456 -0.280528 -0.302955 -0.304495 -0.120401 -0.081381 -0.097766 0.111178 0.133293 0.111286 0.099552 0.237780 -0.096190 -0.131479 0.127553 0.398333 -0.231477 0.076196 -0.263009 -0.185814 0.227098 0.278223 0.044782 0.183525 0.180820 0.203417 0.00000 -1.45202985e+00 2.25429365e-01 -1.62298539e-01 4.07898309e+02 -1.43921483e+01 2.62106907e+02 -2.12059605e+01 5.07468264e+00 1.64313156e+02 -4.9566 -0.0008 0.0007 0.0008 1.1984 6.8460 8.8691 20.5631 22.9619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0673 20.4872 22.9182 31.2589 48.7375 56.0817 66.3045 81.0236 82.9032 86.2797 97.3003 103.9848 116.4123 130.6599 148.3952 154.5237 158.5738 166.3179 176.3494 185.8749 204.4134 223.3308 237.4117 244.8970 252.1413 281.8044 296.3436 306.8581 321.8552 331.8121 364.0069 371.8549 392.9655 417.8685 436.7448 484.1537 488.8660 497.8441 502.3118 514.0599 526.0115 566.9144 575.5891 585.2195 592.9226 607.1452 628.2462 638.6699 669.6546 675.5483 680.5417 681.2536 703.8810 776.2214 801.2853 824.8193 857.3917 859.0033 860.3574 866.6508 867.4453 910.4900 919.1196 927.7845 938.7113 950.9661 974.5558 980.9848 1008.6503 1031.8886 1038.3514 1042.2757 1063.9551 1080.2508 1081.0118 1110.6444 1112.1291 1113.7620 1121.5920 1129.4868 1147.9078 1151.8824 1157.8907 1168.9157 1176.6408 1199.6244 1203.5319 1214.3910 1231.5561 1243.5769 1258.4127 1262.7088 1271.3280 1288.4364 1306.0885 1313.9444 1342.6252 1360.9878 1362.4718 1363.5939 1374.6459 1393.2854 1394.5235 1418.8400 1432.7305 1435.9146 1454.7561 1458.5539 1460.0814 1462.8969 1470.3250 1476.3899 1477.2155 1480.1209 1483.3318 1485.3728 1485.8340 1493.0679 1495.0114 1544.9610 1573.4718 1582.5664 1584.4737 1601.3579 2949.2844 2962.4078 2973.1528 2975.6634 2981.8769 2984.7885 2988.0435 3010.4896 3043.4128 3058.2352 3069.6185 3083.0564 3083.1530 3086.8675 3087.6110 3113.3103 3123.3137 3128.8621 3129.4133 3150.4846 3173.3772 3193.1420 3254.6147 5.9988 5.9404 5.3167 6.1300 5.6999 4.3241 2.8438 4.3074 4.0569 4.8044 3.0175 4.5014 3.0038 4.7196 2.1016 1.3800 1.1929 1.6106 3.1875 4.0429 3.0797 4.4037 4.1061 7.1921 5.1786 5.8921 2.2613 5.4129 4.3617 2.6285 5.2565 7.6594 4.7244 6.7943 4.0597 3.7656 3.7425 5.3548 3.8991 4.5936 5.9240 5.7094 5.7423 4.1972 4.3255 3.6689 3.1797 4.9047 4.4873 4.5555 1.5702 3.9303 4.0735 4.3031 6.2506 5.4617 2.1353 1.3234 3.2602 6.6463 4.1031 1.5821 2.0891 2.0674 8.8518 2.7281 4.1118 2.3160 2.4985 2.1550 4.8144 1.6779 2.0791 2.0871 2.0056 1.2419 1.2415 1.2901 1.7238 1.7708 1.3917 1.3501 1.4584 2.8531 2.7199 1.7274 1.6918 1.3651 1.7227 1.8633 1.6534 1.3291 1.6556 1.7130 3.9598 2.2056 1.2941 1.4627 3.7547 1.8313 1.7896 2.5240 3.0242 1.3468 1.2865 1.3960 1.3518 1.0575 1.1152 1.2678 1.2540 1.0667 1.0918 1.6545 1.0540 1.8725 1.0787 1.0852 1.0870 8.2333 8.3266 7.6753 8.9396 6.5870 1.0622 1.0665 1.0307 1.0340 1.0678 1.0295 1.0710 1.0964 1.0602 1.0983 1.1047 1.0950 1.0985 1.0957 1.1055 1.1040 1.1024 1.1038 1.1042 1.0933 1.0921 1.0921 1.1008 0.0002 0.0015 0.0016 0.0035 0.0080 0.0080 0.0074 0.0167 0.0164 0.0211 0.0168 0.0287 0.0240 0.0475 0.0273 0.0194 0.0177 0.0262 0.0584 0.0823 0.0758 0.1294 0.1364 0.2541 0.1940 0.2757 0.1170 0.3003 0.2662 0.1705 0.4104 0.6240 0.4298 0.6990 0.4562 0.5201 0.5270 0.7820 0.5796 0.7152 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