Gaussian 09 GINC-KIMIK2078 CBGUSER 000270631 EM64L-G09RevD.01 16-Mar-2018 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 338.2312999999998 0 1 AuxInfo=1/0/N:16,17,21,22,20,23,19,14,13,15,11,24,18,12,10,9,8,5,2,6,7,3,4,1/E:(1,2)/CRV:7.3,10.3,12.3,13.3,18.1,19.1,21.1,23.1/rA:45SO1OO1O1OO1NNNCCCCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s19;s20;s21;s10s22;s6s7s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s20;s3;s21;s21;s22;s22;s23;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29712.inp" -scrdir="/scratch/" chk=000270631.chk nprocshared=4 mem=3GB #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 000270631 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 32 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 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 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 0 2 2 2 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 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 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 21 22 22 22 23 23 11 12 15 18 37 18 19 24 45 24 11 13 15 14 19 34 23 43 44 14 25 13 16 17 18 26 15 27 28 29 30 31 32 33 20 21 35 36 22 38 39 23 40 41 24 42 1.8204 1.866 1.1871 1.3779 0.9949 1.2024 1.2191 1.38 0.9946 1.2057 1.498 1.4684 1.4561 1.4515 1.4074 1.0167 1.4809 1.0237 1.0184 1.5594 1.105 1.5621 1.5128 1.5165 1.5289 1.1301 1.5723 1.1236 1.1003 1.0999 1.1023 1.0985 1.0996 1.1008 1.5116 1.5351 1.1075 1.114 1.5336 1.1095 1.1128 1.5439 1.1084 1.114 1.526 1.1325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 24 11 11 13 14 14 19 23 23 43 1 1 1 8 8 14 1 1 1 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 2 2 8 12 12 12 28 28 29 12 12 12 31 31 32 3 3 4 5 5 9 19 19 19 21 21 35 20 20 20 22 22 38 21 21 21 23 23 40 10 10 10 22 22 24 6 6 7 1 3 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 12 37 45 13 15 15 19 34 34 43 44 44 8 14 25 14 25 25 13 16 17 16 17 17 12 18 26 18 26 26 11 15 27 15 27 27 8 14 14 28 29 30 29 30 30 31 32 33 32 33 33 4 13 13 9 20 20 21 35 36 35 36 36 22 38 39 38 39 39 23 40 41 40 41 41 22 24 42 24 42 42 7 23 23 96.4128 113.0575 112.4586 115.6349 93.3443 125.0712 120.7781 117.1342 122.0755 110.3341 111.1151 107.0137 105.8206 114.2215 111.8678 89.2101 114.9821 118.2137 105.2151 106.8222 107.3049 113.7037 110.6321 112.6051 109.7273 106.569 109.608 112.2414 110.3785 108.2174 115.8189 114.658 110.9293 86.6683 114.8373 112.012 131.1474 138.5957 90.2377 111.9688 111.6978 112.9724 106.4829 105.889 107.4081 113.0689 111.6938 111.9439 107.1371 106.2496 106.3173 120.475 107.7202 131.8043 120.015 124.5653 115.4093 110.5323 112.7624 108.128 110.0752 110.1813 104.9949 113.0662 108.5385 109.8312 109.4169 110.8486 104.7829 115.0517 109.7581 110.0783 109.0262 107.4705 104.9523 116.3529 108.7581 106.5541 110.3519 107.989 106.3122 119.5268 111.8778 128.5734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 12 12 12 11 11 11 37 37 45 45 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 34 34 34 14 14 34 34 43 43 43 44 44 44 1 1 1 8 8 8 25 25 25 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 8 8 12 12 26 26 9 9 11 11 27 27 5 5 5 9 9 9 19 19 19 35 35 35 36 36 36 20 20 20 38 38 38 39 39 39 21 21 21 40 40 40 41 41 41 10 10 22 22 42 42 1 1 1 1 1 1 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 11 11 11 12 12 12 18 18 24 24 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 8 14 25 13 16 17 4 13 7 23 1 14 25 1 14 25 12 18 26 12 18 26 2 14 2 14 11 15 27 11 15 27 5 20 5 20 22 24 42 22 24 42 9 15 27 9 15 27 9 15 27 8 18 26 8 18 26 8 18 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 2 8 2 8 2 8 21 35 36 21 35 36 22 38 39 22 38 39 22 38 39 23 40 41 23 40 41 23 40 41 10 24 42 10 24 42 10 24 42 6 7 6 7 6 7 -6.5078 -102.9248 119.4168 -8.9259 -130.0883 108.9278 1.5828 -178.6591 -4.9797 176.5816 22.5431 137.5389 -101.4514 -109.251 5.7448 126.7545 -30.5227 91.2276 -151.8851 84.0569 -154.1928 -37.3055 175.6937 -5.6971 50.906 -130.4847 135.4862 -125.825 2.2801 -45.7604 52.9284 -178.9665 -2.5556 178.5602 178.7537 -0.1305 52.2766 177.5956 -68.1744 -66.2532 59.0658 173.2958 -142.4409 101.7048 -11.0481 110.5354 -5.319 -118.0719 -7.624 -123.4784 123.7688 22.5392 -95.7514 143.4374 139.0879 20.7974 -100.0138 -93.0421 148.6674 27.8561 -67.4076 173.2659 52.0409 176.9865 57.6599 -63.5651 50.1408 -69.1857 169.5893 -63.4299 175.6319 56.5363 50.8398 -70.0985 170.8059 179.3074 58.3692 -60.7264 134.6363 -45.6434 -105.2217 74.4986 16.8278 -163.4519 66.932 -111.4845 -176.1114 5.472 -60.6247 120.9588 -77.1526 159.1613 43.528 101.6742 -22.0119 -137.6452 66.4881 -171.9175 -57.8994 -168.2893 -46.6948 67.3233 -52.9603 68.6341 -177.3478 -117.489 119.1265 4.0905 121.4125 -1.9721 -117.0081 6.3416 -117.0429 127.9211 63.5259 -60.982 -176.7938 -172.7015 62.7907 -53.0212 -59.457 176.0352 60.2233 -48.9908 132.7469 79.764 -98.4983 -163.3787 18.359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 270 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 14886 LenP2D= 45515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.45D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00206 0.00356 0.00389 0.00440 0.00505 0.00549 0.00565 0.00575 0.00604 0.00785 0.01049 0.01193 0.01244 0.01507 0.01704 0.01961 0.01982 0.02227 0.03231 0.03434 0.03575 0.03945 0.04073 0.04144 0.04210 0.04339 0.04407 0.04588 0.04700 0.04857 0.04905 0.05238 0.05368 0.05501 0.05607 0.05619 0.05757 0.05776 0.05818 0.06037 0.06440 0.06463 0.06695 0.07111 0.07784 0.08149 0.08393 0.08571 0.09034 0.09253 0.11037 0.12395 0.12497 0.12820 0.13248 0.14920 0.15702 0.15870 0.15967 0.15980 0.16000 0.16007 0.16040 0.16079 0.16183 0.16236 0.16529 0.16622 0.17440 0.19206 0.19923 0.20461 0.21575 0.21947 0.23150 0.23408 0.23979 0.24487 0.24764 0.24871 0.25028 0.25099 0.25227 0.25654 0.25803 0.26314 0.28013 0.28730 0.29008 0.29544 0.30053 0.30206 0.30363 0.30704 0.30755 0.31210 0.31331 0.32038 0.32152 0.32257 0.32693 0.32724 0.32874 0.32945 0.33128 0.33475 0.33612 0.33646 0.33701 0.33754 0.33814 0.34076 0.35041 0.36045 0.37886 0.42704 0.43948 0.44447 0.44858 0.45655 0.48467 0.48708 0.49026 0.49267 0.85442 0.99148 1.02354 1.08578 RFO step: Lambda=-1.45828110D-07. 1 2 3 0.00209252 0.00000154 0.00000000 0.00000068 0.00000004 0.00000004 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 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 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 3.59925 3.69248 2.34892 2.64280 1.88252 2.35666 2.39691 2.65467 1.88162 2.36654 2.80113 2.75490 2.68749 2.73085 2.63244 1.93173 2.75621 1.93788 1.92662 2.98863 2.07604 3.01411 2.90970 2.91720 2.88854 2.08474 2.97216 2.08596 2.08612 2.08956 2.08449 2.08608 2.09325 2.08440 2.89940 2.91303 2.09632 2.09540 2.93622 2.08807 2.09056 2.93438 2.08610 2.08973 2.91577 2.11039 1.62189 1.91622 1.90174 2.07005 1.66061 2.30532 2.12969 2.07767 2.07382 2.01760 2.02871 2.02012 1.83292 2.08106 1.90166 1.54149 2.02021 2.05115 1.82980 1.88523 1.90073 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0.00027 0.00057 0.00060 0.00091 0.00036 0.00039 0.00070 -0.00056 -0.00065 -0.00058 -0.00085 -0.00094 -0.00086 -0.00079 -0.00088 -0.00080 -0.00083 -0.00062 -0.00055 -0.00088 -0.00067 -0.00059 -0.00070 -0.00049 -0.00041 -0.00010 -0.00008 -0.00005 -0.00033 -0.00031 -0.00028 -0.00024 -0.00021 -0.00018 -0.00127 -0.00135 -0.00117 -0.00125 -0.00128 -0.00137 3.59921 3.69265 2.34899 2.64272 1.88251 2.35671 2.39688 2.65465 1.88160 2.36652 2.80117 2.75485 2.68735 2.73075 2.63248 1.93172 2.75607 1.93788 1.92658 2.98868 2.07606 3.01408 2.90974 2.91709 2.88861 2.08472 2.97227 2.08595 2.08612 2.08957 2.08452 2.08608 2.09325 2.08438 2.89968 2.91270 2.09642 2.09536 2.93648 2.08810 2.09060 2.93445 2.08608 2.08976 2.91571 2.11035 1.62188 1.91631 1.90175 2.07011 1.66065 2.30545 2.12971 2.07762 2.07386 2.01748 2.02861 2.02026 1.83289 2.08136 1.90158 1.54148 2.02008 2.05109 1.82982 1.88510 1.90084 1.99054 1.90374 1.94834 1.85823 1.92257 1.91569 1.97250 1.89716 1.89705 2.09832 2.05656 1.88450 1.49489 1.94611 1.96081 2.30713 2.39075 1.58530 1.91985 1.92435 1.95043 1.88546 1.88176 1.90033 1.95129 1.92491 1.92516 1.89144 1.87857 1.89072 2.14735 1.92514 2.21068 2.11577 2.15739 2.00992 1.95417 1.88297 1.91271 1.91905 1.93308 1.85876 1.97799 1.90659 1.88345 1.91121 1.91364 1.86760 1.97534 1.91988 1.93101 1.90496 1.85102 1.87809 1.93091 2.01920 1.92810 1.91533 1.86406 1.79619 2.11842 1.96130 2.20188 -0.06688 -1.75340 2.10748 -0.26916 -2.39790 1.76635 -0.01867 3.11679 0.00052 3.08508 0.46319 2.55562 -1.63429 -2.06169 0.03074 2.12401 -0.69010 1.45448 -2.74051 1.56281 -2.57580 -0.48761 3.10659 -0.03090 0.71855 -2.41894 2.05804 -2.44447 -0.20076 -1.15208 0.62859 2.87230 -0.03536 3.12178 -3.10857 0.04858 -0.25193 1.93962 -2.31234 -2.70637 -0.51482 1.51641 -2.36403 1.82754 -0.13289 2.06386 -0.02776 -1.98819 -0.00152 -2.09313 2.22962 0.54057 -1.57235 2.60322 2.59893 0.48601 -1.62160 -1.49294 2.67732 0.56971 -1.13321 3.07236 0.95632 3.12358 1.04596 -1.07007 0.95601 -1.12160 3.04554 -1.12715 3.05030 0.96249 0.86057 -1.24517 2.95020 3.07613 0.97039 -1.11742 2.60247 -0.54554 -1.60468 1.53050 0.50300 -2.64501 1.04471 -2.10134 -3.10821 0.02892 -1.16249 1.97464 0.19876 -1.91517 2.35093 -2.95880 1.21045 -0.80663 1.22984 -2.91728 -0.89270 -2.96040 -0.82433 1.20025 -0.91080 1.22527 -3.03334 -2.51372 1.63354 -0.43913 1.63596 -0.49996 -2.57263 -0.40819 -2.54411 1.66641 1.23558 -1.01328 -2.94848 -2.90340 1.13093 -0.80428 -0.88466 -3.13351 1.21446 0.30156 -2.90034 2.50105 -0.70085 -1.80268 1.27860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.007229 0.002092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.563984e-07 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 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 21 22 22 22 23 23 11 12 15 18 37 18 19 24 45 24 11 13 15 14 19 34 23 43 44 14 25 13 16 17 18 26 15 27 28 29 30 31 32 33 20 21 35 36 22 38 39 23 40 41 24 42 1.9046 1.954 1.243 1.3985 0.9962 1.2471 1.2684 1.4048 0.9957 1.2523 1.4823 1.4578 1.4222 1.4451 1.393 1.0222 1.4585 1.0255 1.0195 1.5815 1.0986 1.595 1.5397 1.5437 1.5285 1.1032 1.5728 1.1038 1.1039 1.1057 1.1031 1.1039 1.1077 1.103 1.5343 1.5415 1.1093 1.1088 1.5538 1.105 1.1063 1.5528 1.1039 1.1058 1.543 1.1168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 11 18 24 11 11 13 14 14 19 23 23 43 1 1 1 8 8 14 1 1 1 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 2 2 8 12 12 12 28 28 29 12 12 12 31 31 32 3 3 4 5 5 9 19 19 19 21 21 35 20 20 20 22 22 38 21 21 21 23 23 40 10 10 10 22 22 24 6 6 7 1 3 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 12 37 45 13 15 15 19 34 34 43 44 44 8 14 25 14 25 25 13 16 17 16 17 17 12 18 26 18 26 26 11 15 27 15 27 27 8 14 14 28 29 30 29 30 30 31 32 33 32 33 33 4 13 13 9 20 20 21 35 36 35 36 36 22 38 39 38 39 39 23 40 41 40 41 41 22 24 42 24 42 42 7 23 23 92.9275 109.7911 108.9619 118.6052 95.1458 132.0849 122.0222 119.0415 118.8213 115.5997 116.2368 115.7446 105.0186 119.2361 108.957 88.3211 115.7498 117.5223 104.84 108.0158 108.9038 114.05 109.0764 111.6299 106.4698 110.1536 109.7607 113.0108 108.7029 108.695 120.2195 117.8325 107.9787 85.6536 111.4926 112.3535 132.1841 136.9853 90.8298 109.9971 110.2567 111.7535 108.0258 107.8151 108.8861 111.8011 110.299 110.2979 108.3705 107.6317 108.3289 123.0317 110.3017 126.6657 121.2285 123.6056 115.1596 111.9651 107.9037 109.5884 109.9457 110.7435 106.5072 113.3316 109.233 107.9047 109.5116 109.6472 107.0088 113.179 110.0079 110.6401 109.1515 106.042 107.6059 110.6234 115.6951 110.4714 109.7458 106.8076 102.9116 121.3756 112.3706 126.1629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 12 12 12 11 11 11 37 37 45 45 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 34 34 34 14 14 34 34 43 43 43 44 44 44 1 1 1 8 8 8 25 25 25 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 8 8 12 12 26 26 9 9 11 11 27 27 5 5 5 9 9 9 19 19 19 35 35 35 36 36 36 20 20 20 38 38 38 39 39 39 21 21 21 40 40 40 41 41 41 10 10 22 22 42 1 1 1 1 1 1 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 11 11 11 12 12 12 18 18 24 24 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 8 14 25 13 16 17 4 13 7 23 1 14 25 1 14 25 12 18 26 12 18 26 2 14 2 14 11 15 27 11 15 27 5 20 5 20 22 24 42 22 24 42 9 15 27 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-66.5704 113.1233 11.3553 -109.7656 134.6462 -169.5476 69.3316 -46.2567 70.4969 -167.1101 -51.1148 -169.5696 -47.1766 68.8187 -52.1399 70.2532 -173.7516 -143.9779 93.6306 -25.1288 93.7839 -28.6077 -147.367 -23.3474 -145.739 95.5017 70.7995 -58.0518 -168.9328 -166.3332 64.8155 -46.0655 -50.6737 -179.525 69.594 17.3509 -166.1 143.3668 -40.0841 -103.2124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.2312999999998 AuxInfo=1/0/N:16,17,21,22,20,23,19,14,13,15,11,24,18,12,10,9,8,5,2,6,7,3,4,1/E:(1,2)/CRV:7.3,10.3,12.3,13.3,18.1,19.1,21.1,23.1/rA:45SO1OO1O1OO1NNNCCCCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s19;s20;s21;s10s22;s6s7s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s20;s3;s21;s21;s22;s22;s23;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383694 0.000000 4.737859 4.983688 0.000000 3.756627 5.178270 2.241668 0.000000 4.910995 4.533470 8.353066 7.378163 0.000000 6.397129 8.042505 9.738319 7.806804 4.895471 0.000000 8.107747 9.806446 11.845495 9.946516 5.957506 2.235639 0.000000 2.654190 2.409269 3.450004 2.928853 4.910311 6.982878 8.970613 0.000000 4.066510 3.310514 6.539972 5.472770 2.276733 4.814502 6.566802 3.168120 0.000000 5.066086 6.792073 9.233818 7.678791 2.998759 2.753516 3.497651 6.119171 3.926361 0.000000 1.820361 3.332560 4.531125 3.349256 4.085190 5.662172 7.600332 1.498040 2.551528 4.741028 0.000000 1.866000 4.075808 3.355446 3.276756 6.165951 8.109287 9.913985 2.478888 5.072497 6.845193 2.748537 0.000000 2.729829 3.222011 2.349163 2.496810 6.147665 8.118158 10.093654 1.468439 4.595727 7.178883 2.510744 1.562068 0.000000 2.841613 2.584874 5.586566 4.738186 2.767059 5.616585 7.366923 2.147444 1.451500 4.311769 1.559423 3.709701 3.419030 0.000000 3.344059 1.187148 4.621961 4.370830 4.013651 7.059787 8.889105 1.456143 2.546233 5.882424 2.149182 3.352900 2.594981 1.572313 0.000000 2.721117 5.521228 3.339794 3.279840 7.489020 8.822138 10.622313 3.718907 6.368088 7.749193 3.876698 1.512813 2.574615 5.076048 4.797528 0.000000 2.732251 3.987542 4.306243 4.704933 6.218903 8.936613 10.577130 3.294241 5.539186 7.273061 3.663371 1.516498 2.531649 4.091996 3.590518 2.520324 0.000000 3.560170 4.417981 1.377935 1.202411 7.212324 8.380861 10.476956 2.402958 5.397598 7.900339 3.251410 2.566207 1.528871 4.461583 3.771714 2.795160 3.821524 0.000000 4.963531 4.247501 7.905656 6.826316 1.219149 4.496280 5.871811 4.486305 1.407351 3.300433 3.739044 6.152986 5.865085 2.485582 3.677222 7.464744 6.431656 6.757061 0.000000 6.302542 5.327644 8.915385 7.721064 2.421236 4.282955 5.503590 5.614429 2.468042 3.847304 4.928237 7.499290 7.057695 3.828393 4.864018 8.769051 7.874542 7.779030 1.511610 0.000000 6.679330 6.578078 9.644186 8.157470 3.154306 2.995404 4.039498 6.426983 3.386050 3.189624 5.466400 8.121098 7.825607 4.664097 5.928303 9.242901 8.639455 8.406115 2.503845 1.535100 0.000000 7.006067 7.324744 10.540837 9.063268 3.143234 3.117361 3.362980 7.230380 4.235105 2.570297 6.124275 8.590924 8.549333 5.265642 6.668470 9.692977 8.961100 9.266254 3.083756 2.559965 1.533649 0.000000 6.466706 7.712541 10.405305 8.789498 3.565352 2.408787 2.465102 7.227895 4.619616 1.480894 5.919306 8.212632 8.404616 5.351507 6.888624 9.150532 8.649522 9.071317 3.714158 3.681331 2.596319 1.543886 0.000000 7.020331 8.602108 10.738299 8.902789 4.838829 1.379973 1.205717 7.793023 5.371059 2.444382 6.437870 8.801564 8.941267 6.163679 7.684421 9.579654 9.452166 9.375509 4.714898 4.465354 3.077166 2.520092 1.525967 0.000000 2.456243 4.171358 4.785954 3.138245 4.463545 5.003958 7.076806 2.205294 2.738439 4.619868 1.104989 3.509043 3.168993 2.298276 3.009978 4.352573 4.631452 3.433272 3.919480 4.861599 5.167693 5.949152 5.688527 5.954930 0.000000 3.661711 2.975322 2.339881 3.316983 6.627342 9.061699 11.014131 2.132417 5.148494 8.008433 3.423823 2.224092 1.130093 3.982578 2.782290 3.181846 2.584145 2.166758 6.377656 7.565773 8.493304 9.232404 9.206430 9.840574 4.166995 0.000000 2.862053 3.035759 6.275715 5.539134 2.327028 5.810069 7.310359 2.960379 2.129417 3.985011 2.272919 3.870744 3.971139 1.123575 2.249188 5.249186 3.923748 5.185515 2.578361 4.078383 4.860682 5.138475 5.119651 6.129843 3.100524 4.465461 0.000000 2.984083 6.229341 4.408141 4.287876 7.771029 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6.081548 7.950416 8.172250 4.862289 6.104654 9.270786 7.724533 9.270861 3.088980 3.515704 2.806200 2.522000 2.114576 3.212538 6.464844 8.641669 4.192986 9.304483 10.104223 9.582858 6.940168 8.692994 7.630170 5.132305 4.293811 4.248545 11.242267 3.769197 2.312841 3.597526 2.447152 2.917723 0.000000 8.088360 8.160622 12.157177 10.929227 3.853035 2.340064 3.935900 8.650110 6.068605 1.019523 7.733263 9.450931 9.799046 6.563661 7.785560 10.711263 9.123622 10.925269 4.783380 4.974334 3.877878 3.375355 2.116949 2.684244 8.109258 10.255103 5.822548 10.629980 11.561521 11.052240 8.367046 10.080577 8.894570 6.835003 5.680902 5.686580 12.897264 4.560110 3.275393 4.243155 3.615143 2.667073 1.731847 0.000000 10.638339 10.655524 14.594960 13.045488 6.152855 0.995710 2.383767 11.063668 8.037143 3.729255 10.039342 12.178110 12.349897 8.937420 10.246997 13.416733 12.082056 13.274448 6.646211 6.070530 4.564338 4.427468 3.311717 1.968224 10.126493 12.897181 8.456778 13.408721 14.326044 13.582594 11.333994 13.077328 11.933281 8.537051 6.453852 6.714535 15.224164 4.444880 4.085624 4.738894 5.328339 3.775090 4.404489 3.305538 0.000000 0.5874088 0.0711759 0.0689695 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= 274 274 274 274 275 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 13962 LenP2D= 42623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.63D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1557.62207053441 -1557.39700201310 0.225068521316 -1557.99595974102 -0.598957727921 -1557.99683882150 -0.000879080485 -1558.14905654662 -0.152217725122 -1558.22123377997 -0.072177233350 -1558.22189972978 -0.000665949812 -1558.22250278381 -0.000603054028 -1558.22252456533 -0.000021781522 -1558.22239586973 0.000128695603 -1558.22239736002 -0.000001490293 -1558.22239722973 0.000000130293 -1558.22239879581 -0.000001566080 -1558.22239898075 -0.000000184943 -1558.22239898436 -0.000000003602 -1558.22239898457 -0.000000000210 -1558.22239898465 -0.000000000079 -1558.22239898462 0.000000000026 -1558.22239898 18 1.553160541851e+03 -8.351817423731e+03 2.894596906214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 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. -1.51714599e+00 -1.04552154e+00 -8.83559361e-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 16 8 8 8 8 8 8 7 7 7 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 0.021463767 0.034811063 -0.007035448 -0.033043700 -0.047251452 0.061412952 -0.027577718 -0.007711295 0.007583876 0.049507675 0.006871527 -0.053033444 0.008923525 0.049410541 0.049847180 -0.026995208 -0.009517618 -0.012954552 0.065130347 0.022972338 -0.013043508 -0.000971804 0.003337621 0.012678186 0.004118538 0.008051286 0.007470901 0.002622017 -0.001105855 0.002297560 0.001785317 -0.015633400 -0.000700509 -0.000864244 -0.002806704 0.002130114 -0.007681360 -0.018992675 -0.003461595 0.007792176 -0.006149414 0.005945812 0.029928651 0.047703975 -0.066053912 -0.013236987 0.010536381 -0.013304545 -0.008843484 0.003821447 0.015627771 -0.039048084 -0.004072673 0.045188904 -0.019686336 -0.049897157 -0.043526581 0.001797635 -0.014846652 0.007497184 0.002831002 -0.007383823 -0.011799644 0.009277785 -0.001924728 0.012722499 0.008102133 0.021458394 0.006283462 -0.038366620 -0.009648930 0.019954150 -0.000706337 0.000742547 0.004050884 0.011764221 0.006604267 -0.010326584 0.001611632 -0.010108595 -0.010794539 0.001667805 0.001869599 0.003600393 -0.004877472 -0.001982322 0.001894393 0.001922055 -0.002560829 0.000600271 0.002903229 -0.003782404 0.000513364 -0.005995466 -0.001709498 -0.000973828 0.002037828 0.002519840 -0.002073713 0.002842606 -0.005497178 -0.000590942 -0.003573533 0.002687821 -0.001638219 -0.001125887 0.004061541 -0.003604409 0.003488691 0.001663299 -0.001125251 -0.001796378 0.000295757 0.001283268 0.000704440 -0.001789842 0.005017912 0.000731312 0.001496905 -0.001389683 -0.000013109 0.001573039 -0.005303654 -0.006641617 -0.010863470 -0.010049260 -0.000229975 0.003658619 0.006765227 -0.005116733 -0.002318984 -0.010468034 0.003437666 0.001407689 0.002885589 0.066053912 0.018928942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1558.26210418182 -1558.26213497274 -0.000030790919 -1558.26213466397 0.000000308762 -1558.26213522248 -0.000000558503 -1558.26213532123 -0.000000098749 -1558.26213533941 -0.000000018186 -1558.26213534076 -0.000000001343 -1558.26213534084 -0.000000000084 -1558.26213534089 -0.000000000049 -1558.26213534 9 1.551906612218e+03 -8.137224910902e+03 2.788316700107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 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 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 -88.090946 -18.837218 -18.808868 -18.793589 -18.774651 -18.762270 -18.755252 -14.062139 -14.051560 -13.948493 -10.064015 -10.028755 -10.028531 -10.020561 -9.990904 -9.984953 -9.981312 -9.973358 -9.941255 -9.922780 -9.910912 -9.909177 -9.899358 -9.896987 -7.691705 -5.714938 -5.710953 -5.700428 -1.043666 -1.012606 -0.986627 -0.968172 -0.964647 -0.931579 -0.924648 -0.866937 -0.794971 -0.787031 -0.739417 -0.726326 -0.682275 -0.676245 -0.656793 -0.644964 -0.618973 -0.596413 -0.585249 -0.570507 -0.552366 -0.535391 -0.515194 -0.506147 -0.494887 -0.482197 -0.459229 -0.448899 -0.444074 -0.441366 -0.436102 -0.432127 -0.421534 -0.421006 -0.413179 -0.410347 -0.396320 -0.396182 -0.387772 -0.377162 -0.376400 -0.373232 -0.365628 -0.362748 -0.358281 -0.356280 -0.355910 -0.349179 -0.343576 -0.335391 -0.331006 -0.328540 -0.325312 -0.301836 -0.301324 -0.294888 -0.294300 -0.291682 -0.272576 -0.261926 -0.255941 -0.240097 -0.236235 -0.233487 -0.225936 -0.205076 -0.156940 -0.081732 -0.064374 -0.046969 -0.046255 -0.032275 -0.007083 0.014562 0.036124 0.042033 0.060745 0.069725 0.077076 0.081952 0.092975 0.094863 0.098124 0.101826 0.107673 0.111662 0.112821 0.122849 0.125833 0.130257 0.135763 0.139492 0.142772 0.146868 0.147766 0.150613 0.160277 0.163542 0.170618 0.174847 0.181669 0.184140 0.187793 0.191269 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74108 1.22729 0.97857 1.00761 1.07675 0.87541 1.79497 1.79549 1.80376 0.21199 0.21174 0.21040 0.64835 0.65702 0.76428 0.53246 0.52214 0.72507 1.13254 0.85913 0.98090 0.84483 1.28591 1.03399 1.05326 0.42185 0.34962 0.20891 1.13237 0.85935 0.95454 0.89363 1.02080 1.22020 1.20251 0.24195 0.45956 0.42809 1.13255 0.85912 0.98010 0.84973 1.26839 1.05410 1.04947 0.42628 0.34417 0.23644 1.13249 0.85922 0.96856 0.87049 1.29305 1.04827 1.04426 0.45821 0.21219 0.39444 1.13237 0.85937 0.95448 0.88541 1.11690 1.15881 1.16739 0.35052 0.39143 0.40871 1.13254 0.85915 0.97622 0.85194 1.15419 1.10382 1.11856 0.35318 0.29282 0.40528 1.15940 0.83074 0.84057 0.70551 0.94186 1.13627 0.95524 0.05552 0.38452 0.07978 1.15915 0.83113 0.82311 0.72513 0.96405 0.97951 1.17637 0.07660 0.16040 0.48223 1.15915 0.83134 0.81764 0.75954 0.97185 0.94133 1.20650 0.21939 0.20305 0.53358 1.17451 0.81398 0.72977 0.74503 0.82514 0.82054 0.89425 0.07787 0.20626 0.16665 1.17460 0.81393 0.72009 0.66652 0.81521 0.82758 0.83942 0.12265 0.07662 0.07542 1.17433 0.81400 0.73442 0.60949 0.79732 0.86377 0.94956 0.01695 0.03325 0.18592 1.17435 0.81401 0.73507 0.59206 0.84459 0.92355 0.83500 0.00164 0.16778 0.05440 1.17463 0.81396 0.79254 0.28427 0.85637 0.74488 0.85648 0.14869 0.17536 0.07744 1.17423 0.81428 0.72359 0.70454 0.86929 0.92652 0.91956 0.12757 0.20269 0.21294 1.17426 0.81424 0.72575 0.68967 0.92922 0.91148 0.86482 0.22167 0.20366 0.12178 1.17468 0.81383 0.81032 0.23885 0.80518 0.77143 0.84544 0.07949 0.16787 0.11081 1.17459 0.81409 0.79491 0.25403 0.86935 0.87799 0.71578 0.03041 0.03212 0.15778 1.17425 0.81415 0.72130 0.68036 0.87009 0.88626 0.92434 0.11567 0.17959 0.22121 1.17427 0.81426 0.72225 0.63818 0.85653 0.92745 0.87936 0.08866 0.17265 0.12212 1.17429 0.81423 0.72431 0.64544 0.90596 0.87829 0.87448 0.16094 0.14160 0.12084 1.17437 0.81412 0.73477 0.57596 0.83752 0.84480 0.90925 0.04868 0.05408 0.16388 1.17477 0.81382 0.81783 0.25681 0.86604 0.78381 0.74696 0.13290 0.07570 0.15393 0.51058 0.17163 0.50523 0.19441 0.49961 0.18253 0.50825 0.25658 0.50688 0.26224 0.50939 0.24276 0.51034 0.23984 0.50828 0.27461 0.50784 0.25002 0.49348 0.18963 0.50746 0.24384 0.50893 0.25637 0.47066 0.14296 0.51358 0.24860 0.51021 0.26154 0.51330 0.25497 0.51262 0.25037 0.51108 0.24206 0.48438 0.17213 0.49745 0.21003 0.47254 0.15120 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 S O O O O O O N N N 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 0.215619 -0.170937 -0.413005 -0.200353 -0.281178 -0.425399 -0.247683 -0.089395 -0.377678 -0.643386 -0.454003 -0.132033 -0.179019 -0.142432 0.075377 -0.675222 -0.656553 0.182106 0.278942 -0.587220 -0.395724 -0.440373 -0.157451 0.177429 0.317793 0.300360 0.317865 0.235174 0.230880 0.247845 0.249828 0.217108 0.242134 0.316896 0.248694 0.234700 0.386376 0.237818 0.228246 0.231725 0.237014 0.246861 0.343488 0.292514 0.376255 0.00000 -1.88278362e+00 -3.78945682e-01 -9.09045864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7856 -0.9632 -2.3106 5.4007 -128.0735 -146.3344 -160.2561 -0.8378 -6.6484 3.0136 16.8145 -1.4464 -15.3681 -0.8378 -6.6484 3.0136 -216.6436 -76.0329 33.0415 -6.4704 66.3150 -61.0200 62.1533 -14.4087 9.2501 -26.3751 -14908.6053 -1491.6699 -1068.1858 1196.2024 -579.6587 66.8672 4.1271 -436.2370 27.6574 -2932.4708 -2878.5969 -458.0654 -49.5839 -173.6499 -11.4709 0 -1558.2621353 6.695E-9 3.382E-5 12.5011969,-1.0753909,-11.4258059,-0.6228569,-4.9429137,2.2405031 C01 [X(C14H21N3O6S1)] -1.8827836 -0.3789457 -0.9090459 @ -0.000001243 0.000006965 -0.000037910 0.000017866 -0.000032234 0.000049994 0.000032919 0.000022869 -0.000033288 0.000004591 0.000015964 -0.000027205 -0.000031031 -0.000049300 -0.000006119 0.000024668 -0.000040604 -0.000000057 -0.000012866 0.000007635 0.000020509 0.000000651 0.000004948 0.000015094 -0.000025596 -0.000014562 0.000031983 0.000033741 -0.000014976 -0.000047905 0.000011942 0.000019195 0.000011771 0.000002362 -0.000000589 0.000079598 0.000029219 0.000031751 -0.000002904 0.000038053 -0.000014165 -0.000049732 -0.000071207 0.000063024 -0.000045614 0.000009257 0.000029177 -0.000016415 0.000010241 0.000008884 -0.000035810 -0.000053491 -0.000072606 0.000057304 -0.000012915 0.000105028 0.000003984 0.000158116 -0.000053069 0.000062394 -0.000125149 -0.000054710 -0.000067844 0.000006278 -0.000003603 0.000095015 0.000023503 0.000093101 -0.000009722 -0.000012077 0.000013122 -0.000029997 -0.000004811 -0.000004141 -0.000002635 0.000001339 0.000006698 -0.000006339 0.000006427 -0.000006183 0.000004017 0.000001552 0.000000500 -0.000006832 -0.000004305 0.000001458 -0.000004015 -0.000001693 -0.000001845 -0.000003819 -0.000001412 0.000002760 -0.000005614 -0.000006923 0.000003538 -0.000011677 0.000002279 -0.000001648 0.000007040 -0.000013588 0.000008695 -0.000005358 -0.000032407 -0.000006603 -0.000019724 -0.000014041 0.000001703 -0.000025025 -0.000006541 0.000008530 0.000008807 0.000020369 -0.000003232 0.000005820 0.000012605 0.000007012 -0.000001560 0.000007037 0.000006828 -0.000008802 -0.000012215 -0.000012559 -0.000006172 -0.000011352 -0.000030401 -0.000001383 0.000007010 -0.000012533 0.000034961 0.000006719 -0.000034598 0.000025218 -0.000013882 -0.000005222 0.000005968 338.2312999999998 AuxInfo=1/0/N:16,17,21,22,20,23,19,14,13,15,11,24,18,12,10,9,8,5,2,6,7,3,4,1/E:(1,2)/CRV:7.3,10.3,12.3,13.3,18.1,19.1,21.1,23.1/rA:45SO1OO1O1OO1NNNCCCCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s19;s20;s21;s10s22;s6s7s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s20;s3;s21;s21;s22;s22;s23;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000270631 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H21N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2312999999998 0 1 AuxInfo=1/0/N:16,17,21,22,20,23,19,14,13,15,11,24,18,12,10,9,8,5,2,6,7,3,4,1/E:(1,2)/CRV:7.3,10.3,12.3,13.3,18.1,19.1,21.1,23.1/rA:45SO1OO1O1OO1NNNCCCCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s19;s20;s21;s10s22;s6s7s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s20;s3;s21;s21;s22;s22;s23;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32030.inp" -scrdir="/scratch/" chk=000270631-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 000270631 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 32 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 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 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 0 2 2 2 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 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| 0.000280 0.000054 0.088949 0.025719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033457e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2238.7394298982 290 672 290 95 95 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 45 45 45 1.00e+00 60 F 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 0 338.2312999999998 AuxInfo=1/0/N:16,17,21,22,20,23,19,14,13,15,11,24,18,12,10,9,8,5,2,6,7,3,4,1/E:(1,2)/CRV:7.3,10.3,12.3,13.3,18.1,19.1,21.1,23.1/rA:45SO1OO1O1OO1NNNCCCCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s19;s20;s21;s10s22;s6s7s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s20;s3;s21;s21;s22;s22;s23;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.615145 0.000000 4.708457 5.250457 0.000000 3.732252 5.096129 2.326470 0.000000 4.784055 4.883427 8.478110 7.138175 0.000000 9.819364 9.767588 13.775014 12.306200 5.301276 0.000000 10.421896 9.545940 13.823389 12.318080 5.674511 2.318111 0.000000 2.699636 2.437558 3.606057 2.869991 4.939591 10.227558 10.258674 0.000000 4.215567 3.350828 6.770588 5.379958 2.319792 7.260616 7.060371 3.261682 0.000000 7.620790 7.290859 11.470707 10.266861 3.144605 2.738566 3.717886 7.912831 5.237204 0.000000 1.904639 3.384784 4.587191 3.224770 3.985400 9.239766 9.435109 1.482296 2.624902 7.078927 0.000000 1.953978 4.188150 3.311184 3.380516 6.129321 11.306943 11.774755 2.446987 5.179841 8.900262 2.797467 0.000000 2.821082 3.313068 2.403266 2.483604 6.199530 11.496571 11.647573 1.457830 4.698843 9.117049 2.528172 1.594999 0.000000 3.011849 2.622523 5.724052 4.605458 2.820699 8.094970 8.177091 2.135655 1.445104 5.807262 1.581515 3.794834 3.472953 0.000000 3.502909 1.242996 4.801888 4.232920 4.220109 9.379517 9.302578 1.422157 2.585414 6.971695 2.144265 3.409472 2.631907 1.572801 0.000000 2.837230 5.646108 3.176440 3.597396 7.470998 12.567841 13.138508 3.774408 6.571036 10.231879 4.031218 1.539750 2.629938 5.237075 4.893988 0.000000 2.855798 4.008447 4.344149 4.804759 6.166331 11.155986 11.711097 3.174762 5.535041 8.588749 3.652309 1.543713 2.556663 4.092117 3.563876 2.550726 0.000000 3.578611 4.489238 1.398511 1.247090 7.196144 12.474609 12.536105 2.448925 5.494678 10.246192 3.252279 2.605102 1.528547 4.489822 3.789546 2.900213 3.879848 0.000000 4.952346 4.437202 8.076183 6.626231 1.268387 5.871997 5.765065 4.533821 1.393027 3.964314 3.694356 6.172678 5.925286 2.482679 3.790348 7.547061 6.388122 6.778099 0.000000 6.347166 5.479550 9.162143 7.571546 2.473275 5.440622 4.826189 5.723467 2.472230 4.142965 4.947903 7.571934 7.162867 3.838885 4.973404 8.923040 7.861069 7.860866 1.534298 0.000000 7.373221 6.650789 10.563132 8.998196 2.847956 3.963843 3.328092 7.050002 3.806009 3.129441 6.202714 8.703593 8.462302 5.023725 6.220660 10.056884 8.845621 9.256334 2.549438 1.541507 0.000000 7.937314 6.593107 11.056794 9.750221 3.237938 3.693550 2.962058 7.470014 4.374838 2.476681 6.820291 9.072259 8.852744 5.420414 6.413107 10.509612 8.956583 9.827526 3.187770 2.586061 1.553783 0.000000 8.523306 7.611208 12.046367 10.782325 3.787363 2.450319 2.495880 8.441710 5.488371 1.458525 7.696056 9.745464 9.749086 6.331304 7.406663 11.140484 9.496340 10.815036 4.198917 3.874646 2.593218 1.552809 0.000000 9.590238 8.972375 13.218446 11.780842 4.854897 1.404792 1.252319 9.631646 6.538236 2.541557 8.766630 10.961376 10.968888 7.508102 8.686195 12.306370 10.824151 11.935853 5.185805 4.547976 3.027667 2.531964 1.542956 0.000000 2.488784 4.177765 4.771564 2.927845 4.328963 9.398644 9.501562 2.195230 2.829850 7.470640 1.098595 3.540889 3.137068 2.305174 2.968889 4.519497 4.620111 3.373636 3.862787 4.884379 6.209640 7.046434 7.996475 8.922996 0.000000 3.747980 3.083961 2.452409 3.291105 6.763540 12.014350 12.097427 2.104707 5.244331 9.534913 3.422489 2.211228 1.103194 4.029515 2.829619 3.139175 2.583021 2.152790 6.482480 7.703860 8.986584 9.219392 10.127038 11.425595 4.113207 0.000000 2.989551 3.080802 6.351807 5.393689 2.351970 7.566570 7.906390 2.873597 2.071601 5.135142 2.235815 3.905584 3.985038 1.103842 2.238914 5.348786 3.889284 5.173210 2.537831 4.051735 4.957287 5.186128 5.858152 7.101042 3.073585 4.483697 0.000000 3.041947 6.328967 4.259793 4.582233 7.656230 12.558451 13.318157 4.570560 7.076133 10.243524 4.604486 2.179918 3.579110 5.723018 5.563093 1.103930 2.756773 3.979816 7.904535 9.335349 10.352257 10.776629 11.264489 12.413222 5.132349 4.059509 5.638703 0.000000 3.841902 5.876924 2.810113 3.946143 8.309083 13.457086 13.958705 4.243632 7.277109 11.045125 4.807749 2.184595 2.881316 5.926934 5.316594 1.105747 2.837325 3.033174 8.331520 9.694650 10.868900 11.247288 11.919117 13.141012 5.323763 3.033119 6.084759 1.787959 0.000000 2.970633 6.118291 3.028423 3.012093 7.688572 12.778920 13.301957 3.957767 6.670121 10.576335 4.047890 2.201480 2.913951 5.459905 5.246074 1.103065 3.517662 2.653099 7.670533 8.958249 10.146767 10.750949 11.441889 12.520951 4.265628 3.628435 5.710217 1.783401 1.796953 0.000000 3.087251 3.127772 4.829399 5.102944 5.436950 10.392077 10.849835 2.875212 4.823745 7.768908 3.405501 2.206224 2.726602 3.423093 2.823907 3.519065 1.103906 4.226102 5.638701 7.095406 8.045008 8.042228 8.607739 9.983760 4.473466 2.651169 3.154957 3.797044 3.826660 4.378808 0.000000 3.857550 4.380564 4.176271 5.165233 7.165824 12.138584 12.637266 3.791464 6.405457 9.524711 4.544487 2.190090 2.889284 4.982000 4.180273 2.770589 1.107700 4.072738 7.329735 8.770391 9.787348 9.828517 10.396180 11.766048 5.472800 2.531739 4.858484 3.038364 2.606184 3.814710 1.793421 0.000000 2.975421 4.871582 5.232188 5.563257 6.255832 11.006954 11.776010 4.034913 6.012987 8.469818 4.186867 2.186564 3.520729 4.591797 4.367733 2.835644 1.103016 4.746681 6.680006 8.199404 9.046549 9.139439 9.509647 10.809003 5.133466 3.669889 4.160198 2.592513 3.261468 3.816133 1.781259 1.792232 0.000000 4.825678 3.433426 6.702681 5.255499 3.223224 7.817390 7.338203 3.412962 1.022228 5.962882 3.028273 5.615954 4.862085 2.137169 2.806899 6.966646 6.090093 5.461975 2.087685 2.586135 4.083007 4.718751 6.007983 6.976298 3.006118 5.360297 2.986144 7.592028 7.598959 6.982160 5.400639 6.870582 6.692846 0.000000 6.388558 6.008496 9.116926 7.319295 3.102774 5.936786 5.322705 5.865564 2.802387 4.957313 4.971616 7.721471 7.278142 4.168693 5.354991 8.969136 8.213712 7.779522 2.152011 1.109328 2.184843 3.532297 4.724199 5.151016 4.664212 7.926854 4.533053 9.409122 9.779328 8.867720 7.555728 9.143950 8.565836 2.736702 0.000000 6.834309 5.190003 9.134876 7.666915 3.249667 6.099209 5.139115 5.764963 2.664777 4.771131 5.251058 7.829718 7.222300 4.062637 4.890941 9.229088 8.082455 7.903734 2.173555 1.108836 2.194668 2.792025 4.287846 5.026950 5.219628 7.644401 4.426527 9.737334 9.906988 9.290649 7.253249 8.901760 8.539646 2.443798 1.777395 0.000000 5.354036 6.091035 0.996186 2.418096 9.163594 14.434864 14.440414 4.358476 7.388718 12.214774 5.213698 4.137306 3.279634 6.441075 5.603930 3.796509 5.274679 1.972727 8.701890 9.707956 11.144096 11.730042 12.760360 13.876706 5.213136 3.426119 7.131117 4.839705 3.443978 3.400285 5.792095 5.122136 6.110135 7.243266 9.564881 9.679027 0.000000 8.280513 7.517158 11.322380 9.657558 3.908106 4.063667 2.948451 7.885504 4.628120 3.927061 7.038288 9.636337 9.316785 5.939712 7.100984 10.964095 9.857867 10.007231 3.486367 2.172408 1.104960 2.186787 3.120886 3.059115 6.920444 9.858795 5.975902 11.292690 11.780497 10.986587 9.070667 10.794585 10.088316 4.725431 2.431690 2.591243 11.846721 0.000000 7.087565 7.039010 10.672037 9.049106 2.589364 3.459621 3.471521 7.179094 4.057417 2.726579 6.159283 8.582785 8.530423 5.108762 6.470579 9.863587 8.738905 9.332742 2.698470 2.156071 1.106274 2.189515 2.613099 2.901646 6.159470 9.137062 4.892777 10.055836 10.744874 9.938163 8.014370 9.740630 8.817306 4.522343 2.551485 3.086477 11.252567 1.777618 0.000000 8.836620 7.056453 11.659574 10.377560 4.244727 4.152691 2.789510 8.119858 5.031862 3.408199 7.585625 9.878017 9.526300 6.162965 7.007181 11.341603 9.762985 10.462116 3.989303 3.118850 2.192401 1.103918 2.180499 2.800519 7.774227 9.831235 6.042073 11.670994 12.033241 11.575337 8.810734 10.583139 10.018411 5.189104 3.992825 2.982689 12.314826 2.357179 3.041994 0.000000 7.297481 5.626401 10.277361 9.139732 2.811539 4.498548 4.012963 6.691513 3.797291 2.604047 6.179566 8.272184 8.039638 4.685927 5.541753 9.747803 8.056440 9.101871 2.781726 2.635446 2.201923 1.105838 2.140826 3.462377 6.543510 8.326448 4.409549 10.032583 10.428857 10.064950 7.097784 8.882017 8.275409 4.210718 3.723157 2.700085 10.999095 3.052756 2.779374 1.783254 0.000000 9.236253 7.909156 12.605064 11.487544 4.600029 2.989071 2.825650 9.010670 6.176958 2.124573 8.401723 10.313676 10.292613 6.953769 7.868437 11.746046 9.928401 11.431002 4.989238 4.697218 3.516682 2.159000 1.116772 2.097129 8.787492 10.567450 6.451547 11.871919 12.464591 12.123227 8.982308 10.761549 9.950924 6.663704 5.626770 4.914226 13.358930 3.968050 3.697866 2.385687 2.497652 0.000000 6.623960 6.533426 10.513312 9.270071 2.153168 3.452826 4.300197 6.970682 4.342270 1.025483 6.081548 7.950416 8.172251 4.862289 6.104655 9.270786 7.724534 9.270861 3.088980 3.515704 2.806200 2.522001 2.114576 3.212537 6.464845 8.641670 4.192986 9.304483 10.104224 9.582858 6.940168 8.692995 7.630171 5.132306 4.293811 4.248546 11.242268 3.769197 2.312841 3.597526 2.447153 2.917723 0.000000 8.088360 8.160622 12.157177 10.929227 3.853035 2.340065 3.935900 8.650110 6.068605 1.019523 7.733262 9.450930 9.799046 6.563661 7.785560 10.711263 9.123622 10.925269 4.783380 4.974334 3.877878 3.375355 2.116949 2.684244 8.109258 10.255103 5.822548 10.629980 11.561522 11.052240 8.367046 10.080577 8.894570 6.835003 5.680902 5.686580 12.897264 4.560110 3.275393 4.243154 3.615143 2.667073 1.731846 0.000000 10.638339 10.655525 14.594960 13.045488 6.152855 0.995710 2.383766 11.063669 8.037143 3.729256 10.039341 12.178110 12.349898 8.937420 10.246997 13.416734 12.082057 13.274449 6.646211 6.070530 4.564338 4.427468 3.311717 1.968224 10.126494 12.897181 8.456778 13.408722 14.326045 13.582594 11.333994 13.077329 11.933281 8.537052 6.453852 6.714536 15.224164 4.444880 4.085624 4.738894 5.328339 3.775090 4.404489 3.305538 0.000000 C14H21N3O6S 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 0 338.2312999999998 AuxInfo=1/0/N:16,17,21,22,20,23,19,14,13,15,11,24,18,12,10,9,8,5,2,6,7,3,4,1/E:(1,2)/CRV:7.3,10.3,12.3,13.3,18.1,19.1,21.1,23.1/rA:45SO1OO1O1OO1NNNCCCCC3CCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s19;s20;s21;s10s22;s6s7s23;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s20;s3;s21;s21;s22;s22;s23;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5874088 0.0711759 0.0689695 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= 18145 NPrTT= 91517 LenC2= 13962 LenP2D= 42623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.63D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 269 269 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1557.63883820709 -1556.81104311019 0.827795096903 -1557.92641011207 -1.115367001882 -1558.12977994861 -0.203369836542 -1558.21108365044 -0.081303701826 -1558.25713378612 -0.046050135679 -1558.26112958206 -0.003995795944 -1558.26189762915 -0.000768047086 -1558.26204648908 -0.000148859936 -1558.26204974868 -0.000003259595 -1558.26209408477 -0.000044336091 -1558.26208977953 0.000004305244 -1558.26209515142 -0.000005371896 -1558.26209523011 -0.000000078691 -1558.26209527324 -0.000000043126 -1558.26209528222 -0.000000008977 -1558.26209528393 -0.000000001715 -1558.26209528401 -0.000000000077 -1558.26209528412 -0.000000000108 -1558.26209528 19 1.551906766557e+03 -8.137225218034e+03 2.788316926295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564475. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 2.85D+02 6.21D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.47D+02 3.07D+00. 135 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 4.93D-01 7.91D-02. 135 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 4.01D-04 1.24D-03. 96 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 4.12D-08 1.46D-05. 11 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 4.70D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.28D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 650 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.896 -6.489 184.491 -9.246 -3.037 168.725 380.723 -9.366 352.478 -29.162 -18.806 337.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4619.700S 2018-03-16T20:17:13.000+01:00 -88.09094 -18.83722 -18.80887 -18.79359 -18.77464 -18.76227 -18.75525 -14.06214 -14.05156 -13.94849 -10.06401 -10.02875 -10.02853 -10.02056 -9.99090 -9.98495 -9.98131 -9.97335 -9.94125 -9.92278 -9.91090 -9.90918 -9.89936 -9.89699 -7.69170 -5.71493 -5.71095 -5.70042 -1.04367 -1.01261 -0.98662 -0.96817 -0.96465 -0.93158 -0.92465 -0.86694 -0.79497 -0.78703 -0.73941 -0.72633 -0.68227 -0.67624 -0.65679 -0.64497 -0.61897 -0.59641 -0.58524 -0.57051 -0.55237 -0.53539 -0.51519 -0.50615 -0.49489 -0.48220 -0.45923 -0.44890 -0.44407 -0.44137 -0.43610 -0.43212 -0.42153 -0.42100 -0.41318 -0.41034 -0.39632 -0.39618 -0.38777 -0.37716 -0.37640 -0.37323 -0.36563 -0.36275 -0.35828 -0.35628 -0.35591 -0.34918 -0.34357 -0.33539 -0.33101 -0.32854 -0.32531 -0.30184 -0.30133 -0.29489 -0.29430 -0.29168 -0.27258 -0.26192 -0.25594 -0.24010 -0.23623 -0.23348 -0.22593 -0.20507 -0.15694 -0.08173 -0.06437 -0.04697 -0.04625 -0.03228 -0.00708 0.01456 0.03612 0.04204 0.06075 0.06973 0.07707 0.08195 0.09298 0.09486 0.09812 0.10183 0.10767 0.11166 0.11282 0.12285 0.12583 0.13027 0.13576 0.13949 0.14277 0.14687 0.14777 0.15062 0.16027 0.16354 0.17061 0.17485 0.18167 0.18414 0.18779 0.19127 0.19378 0.20596 0.21761 0.22024 0.22463 0.22593 0.23175 0.23947 0.24398 0.25212 0.25798 0.26125 0.26777 0.27327 0.27460 0.28199 0.28864 0.29728 0.30306 0.30603 0.32604 0.32815 0.33154 0.34019 0.34970 0.35993 0.36858 0.37089 0.37515 0.37989 0.38369 0.38432 0.39146 0.40630 0.40878 0.41769 0.42017 0.42361 0.43087 0.43356 0.44748 0.45494 0.46347 0.46746 0.47134 0.48012 0.48203 0.48592 0.49952 0.50579 0.51076 0.51710 0.52559 0.53797 0.54181 0.55580 0.57579 0.59578 0.59925 0.61022 0.62138 0.64172 0.64557 0.65639 0.66405 0.66916 0.68228 0.68465 0.70388 0.71974 0.72494 0.73561 0.75217 0.76523 0.77760 0.79659 0.79933 0.81143 0.81575 0.82767 0.83783 0.84752 0.86422 0.87376 0.88166 0.88633 0.89907 0.90298 0.91294 0.92054 0.93454 0.95463 0.96240 0.97273 0.97792 0.98932 1.00222 1.01397 1.02540 1.04244 1.05673 1.05843 1.06571 1.08668 1.09021 1.10351 1.11588 1.13070 1.13542 1.14045 1.15255 1.18181 1.19115 1.20035 1.23366 1.27649 1.29606 1.33522 1.35143 1.38216 1.42088 1.44700 1.50012 1.55305 1.61624 1.61956 1.66940 1.69962 1.70555 1.71507 5.15088 5.16865 5.24651 7.43776 22.35417 22.38196 22.41904 22.43835 22.49684 22.51594 22.54965 22.58058 22.59531 22.61202 22.63146 22.64357 22.65762 22.67103 31.47431 31.49860 31.51953 41.44341 41.45871 41.51349 41.52120 41.54410 41.54743 191.67909 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 S O O O O O O N N N 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 0.215659 -0.170998 -0.413009 -0.200359 -0.281199 -0.425389 -0.247666 -0.089433 -0.377761 -0.643417 -0.454142 -0.131927 -0.179092 -0.142261 0.075535 -0.675270 -0.656614 0.182122 0.278986 -0.587234 -0.395731 -0.440348 -0.157408 0.177388 0.317825 0.300386 0.317795 0.235160 0.230875 0.247847 0.249836 0.217110 0.242148 0.316908 0.248691 0.234705 0.386373 0.237825 0.228235 0.231719 0.237003 0.246877 0.343482 0.292507 0.376261 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 S O O O O O O N N N C C C C C C C C C C C C C C 0.215659 -0.170998 -0.026636 -0.200359 -0.281199 -0.049129 -0.247666 -0.089433 -0.060853 -0.007428 -0.136316 -0.131927 0.121294 0.175533 0.075535 0.038612 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