Gaussian 09 GINC-KIMIK2034 CBGUSER 000278406 EM64L-G09RevD.01 25-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 278.1594999999998 0 1 AuxInfo=1/0/N:15,16,21,18,10,14,19,12,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s1s5s12;s3s11;s10;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11206.inp" -scrdir="/scratch/" chk=000278406.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 000278406 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 2 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 18 19 21 11 13 12 32 14 34 16 35 13 17 18 18 19 17 21 20 21 20 37 38 11 12 15 22 14 23 13 24 25 16 26 27 28 29 30 31 19 33 20 36 1.4533 1.4306 1.4306 0.9799 1.4381 1.006 1.4358 0.9887 1.4755 1.4038 1.4369 1.3343 1.4076 1.3713 1.3606 1.3813 1.3708 1.3699 1.0081 1.0079 1.5477 1.5531 1.522 1.123 1.5461 1.1154 1.5546 1.1102 1.1245 1.5476 1.1162 1.0973 1.0963 1.1005 1.1043 1.1068 1.4398 1.0931 1.427 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 14 16 13 13 17 18 17 20 20 20 37 11 11 11 12 12 15 1 1 1 10 10 14 2 2 2 10 10 13 1 1 1 5 5 12 3 3 3 11 11 16 10 10 10 27 27 28 4 4 4 14 14 30 5 5 7 5 5 6 6 6 17 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 32 34 35 17 18 18 19 21 21 37 38 38 12 15 22 15 22 22 10 14 23 14 23 23 10 13 24 13 24 24 5 12 25 12 25 25 11 16 26 16 26 26 27 28 29 28 29 29 14 30 31 30 31 31 7 19 19 6 33 33 17 20 20 9 19 19 8 36 36 111.8688 110.6404 108.3924 109.8757 125.8442 127.7066 105.8876 105.7733 113.509 118.7426 120.241 120.6788 118.799 105.2453 111.7116 109.3957 113.2469 108.4249 108.6993 107.6921 110.245 101.8312 114.478 112.8187 109.0173 114.1241 102.6244 108.2833 105.9406 112.0262 113.5768 107.815 107.1906 105.4142 112.018 110.1558 113.8133 108.3621 108.9829 105.932 113.4401 109.0113 110.8114 111.4313 111.6734 111.5759 106.6731 107.5793 107.6565 106.9814 104.5001 110.7564 111.9546 112.621 109.6965 129.8026 105.7066 124.483 112.4854 120.6894 126.8235 110.1398 132.9387 116.9207 118.5195 118.8708 122.6062 127.4736 116.7997 115.7267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 32 32 32 34 34 34 35 35 35 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 37 37 38 38 12 12 12 15 15 15 22 22 22 11 11 11 15 15 15 22 22 22 11 11 11 12 12 12 22 22 22 1 1 1 10 10 10 23 23 23 2 2 2 10 10 10 24 24 24 3 3 3 11 11 11 26 26 26 5 5 7 7 6 6 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 11 11 11 13 13 13 12 12 12 14 14 14 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 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 19 19 19 19 20 20 20 20 10 14 23 5 12 25 10 13 24 11 16 26 14 30 31 1 12 25 1 12 25 7 19 7 19 6 33 6 33 5 33 17 20 5 19 8 36 9 19 7 36 8 19 8 19 1 14 23 1 14 23 1 14 23 2 13 24 2 13 24 2 13 24 27 28 29 27 28 29 27 28 29 3 16 26 3 16 26 3 16 26 1 5 25 1 5 25 1 5 25 4 30 31 4 30 31 4 30 31 6 20 6 20 8 9 8 9 12.9312 -112.6038 131.7947 105.4951 -15.2761 -136.8572 65.3881 179.51 -60.1136 -164.0413 -40.1641 79.1064 -97.7015 143.4331 25.3791 102.3321 -139.9699 -12.2091 -67.8394 49.8586 177.6194 8.2247 -172.7786 -179.8471 -0.8503 172.4473 -7.0986 0.719 -178.8269 -0.247 179.2652 -0.3163 179.3317 178.7119 -0.1164 -0.0391 -179.9693 179.1338 -0.198 0.1997 -179.8695 176.8392 -3.8554 3.0028 -177.6919 -4.9988 117.9785 -116.5721 118.2895 -118.7333 6.7161 -121.3105 1.6667 127.1161 108.4316 -3.714 -128.066 -13.8706 -126.0162 109.6318 -134.5937 113.2607 -11.0913 55.9121 175.0992 -64.3614 174.5379 -66.2749 54.2644 -64.8944 54.2927 174.832 98.6341 -22.529 -146.5142 -22.9541 -144.1172 91.8976 -150.3723 88.4646 -35.5206 -108.6534 133.2764 7.4919 11.3176 -106.7525 127.463 134.6983 16.6282 -109.1563 19.7562 133.6702 -102.1602 140.57 -105.5161 18.6536 -96.4303 17.4837 141.6533 0.7515 -178.9595 179.8165 0.1054 -179.5693 1.1277 0.0601 -179.2429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11477 LenP2D= 37098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.51D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00260 0.00426 0.00480 0.00520 0.00765 0.01011 0.01090 0.01295 0.01525 0.01678 0.01701 0.01826 0.01917 0.01961 0.02074 0.02089 0.02136 0.02154 0.02532 0.02869 0.03293 0.04144 0.04255 0.04511 0.04663 0.04888 0.05309 0.05463 0.05502 0.05628 0.05705 0.06026 0.06068 0.06255 0.07201 0.07420 0.07618 0.07965 0.09142 0.10230 0.11510 0.12920 0.13188 0.14886 0.15346 0.15859 0.15925 0.15999 0.16000 0.16012 0.16064 0.16084 0.16311 0.16680 0.17224 0.18253 0.18743 0.20589 0.22138 0.23282 0.23670 0.24191 0.24987 0.24998 0.25006 0.25060 0.26345 0.26604 0.26838 0.28108 0.29922 0.30832 0.31202 0.31375 0.31931 0.32113 0.32574 0.32826 0.33091 0.33221 0.33362 0.33619 0.34020 0.34253 0.34401 0.35217 0.36145 0.37325 0.38331 0.39535 0.40317 0.40669 0.41423 0.42018 0.44347 0.44990 0.46302 0.46320 0.46908 0.47744 0.49188 0.49849 0.50607 0.50998 0.51292 0.51938 0.55979 RFO step: Lambda=-5.78646778D-07. 1 2 3 0.00212101 0.00000248 0.00000000 0.00000119 0.00000020 0.00000020 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 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 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 2.82397 2.76581 2.77749 1.86926 2.77772 1.88210 2.79695 1.86687 2.78572 2.64773 2.66279 2.54724 2.66293 2.57879 2.58374 2.60023 2.58825 2.58937 1.92295 1.92292 2.92635 2.93164 2.90567 2.09018 2.89591 2.09662 2.92896 2.09154 2.08421 2.90192 2.10296 2.08716 2.09013 2.08946 2.09396 2.08949 2.68571 2.06196 2.69341 2.06765 1.91326 1.90631 1.84323 1.92309 2.18382 2.23578 1.86320 1.81944 1.94754 2.06536 2.08974 2.07765 2.11574 1.77915 1.99284 1.88486 2.00397 1.88761 1.90760 1.84793 1.91139 1.87249 2.00327 1.92203 1.90200 1.96136 1.83506 1.93763 1.80876 1.96709 1.94573 1.90859 1.85279 1.92491 1.97797 1.87440 1.92556 1.90808 1.90525 1.90388 1.96373 1.88413 1.89794 1.93269 1.94090 1.94642 1.86734 1.87979 1.89374 1.81997 1.93723 1.94346 1.92984 1.91044 1.92076 2.24095 1.83355 2.20869 1.96736 2.11565 2.19941 1.94119 2.31163 2.03034 2.07510 2.07670 2.13138 2.23772 2.02723 2.01824 -0.24674 -2.41568 1.80560 1.98871 -0.15105 -2.23702 1.30754 -3.01992 -0.91349 -2.85460 -0.69972 1.37195 -2.90231 1.30256 -0.84383 2.43536 -1.78469 0.34652 -0.67266 1.39047 -2.76150 0.01998 -3.12251 3.13399 -0.00850 3.11973 0.01758 0.00681 -3.09533 -0.00188 3.09800 -0.00379 -3.13695 -3.13796 0.00471 -0.00758 3.13549 -3.14109 0.00060 0.00524 -3.13782 -3.13492 0.00657 -0.00461 3.13688 0.53503 2.64546 -1.48386 2.70655 -1.46620 0.68767 -1.45109 0.65935 2.81322 1.35563 -0.61636 -2.72232 -0.80843 -2.78042 1.39681 -2.94348 1.36771 -0.73825 1.12662 -3.08280 -0.96641 -3.11060 -1.03683 1.07955 -0.98637 1.08740 -3.07940 1.28362 -0.83626 -2.93059 -0.79161 -2.91149 1.27737 -2.95614 1.20717 -0.88716 -1.57554 2.61245 0.51000 0.48621 -1.60899 2.57175 2.60655 0.51136 -1.59109 0.92178 3.00511 -1.15924 3.04326 -1.15659 0.96224 -1.15360 0.92974 3.04857 0.00784 -3.14070 -3.13463 0.00002 3.12995 -0.01153 -0.00287 3.13883 -0.00004 0.00013 0.00013 0.00003 -0.00009 -0.00010 -0.00007 0.00004 -0.00001 -0.00007 0.00005 -0.00004 -0.00001 0.00005 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00010 0.00005 0.00001 -0.00001 0.00010 -0.00002 -0.00001 -0.00002 0.00000 -0.00008 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00008 -0.00006 0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00007 0.00011 -0.00001 0.00002 0.00002 -0.00008 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00009 -0.00005 0.00000 0.00004 -0.00006 -0.00001 0.00007 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00008 0.00003 0.00002 0.00001 0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00009 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00006 0.00002 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 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0.00092 0.00084 0.00063 0.00055 0.00053 0.00046 0.00062 0.00060 0.00052 0.00069 0.00066 0.00059 0.00037 0.00004 -0.00006 0.00024 -0.00009 -0.00019 0.00060 0.00027 0.00017 -0.00132 -0.00104 -0.00149 -0.00118 -0.00091 -0.00136 -0.00111 -0.00083 -0.00128 0.00000 -0.00019 -0.00010 0.00029 0.00011 0.00020 0.00034 0.00015 0.00024 -0.00022 -0.00034 0.00011 -0.00001 0.00031 -0.00024 0.00045 -0.00010 -0.00047 0.00036 0.00039 0.00005 -0.00038 -0.00015 -0.00024 0.00008 -0.00028 -0.00025 0.00028 -0.00021 -0.00004 0.00008 -0.00003 0.00003 0.00004 -0.00001 0.00001 0.00002 0.00039 0.00014 0.00002 -0.00002 0.00025 -0.00003 0.00004 -0.00006 -0.00002 -0.00032 0.00015 0.00001 0.00007 -0.00003 0.00009 0.00003 0.00008 -0.00012 -0.00005 0.00001 0.00030 -0.00029 0.00022 -0.00007 0.00069 -0.00066 -0.00002 0.00007 0.00003 -0.00004 0.00011 -0.00002 -0.00008 0.00032 -0.00010 -0.00023 -0.00025 0.00007 0.00018 -0.00002 0.00043 0.00027 -0.00028 0.00003 -0.00037 0.00012 0.00002 -0.00018 0.00030 -0.00019 -0.00003 -0.00045 0.00011 -0.00025 0.00052 0.00026 -0.00022 0.00004 0.00013 -0.00014 0.00029 -0.00010 -0.00024 -0.00007 0.00011 0.00000 -0.00005 0.00018 -0.00018 0.00011 0.00006 -0.00005 -0.00023 0.00032 -0.00018 0.00007 0.00005 -0.00012 -0.00004 -0.00021 0.00021 -0.00005 -0.00005 0.00009 -0.00002 -0.00001 0.00003 0.00005 0.00000 -0.00005 -0.00044 -0.00034 -0.00028 0.00182 0.00138 0.00172 -0.00168 -0.00126 -0.00137 -0.00198 -0.00151 -0.00180 0.00159 0.00178 0.00200 -0.00172 -0.00155 -0.00131 -0.00163 -0.00146 -0.00122 0.00033 0.00051 0.00024 0.00042 -0.00067 0.00035 -0.00061 0.00041 0.00050 -0.00059 -0.00022 -0.00006 -0.00031 -0.00053 0.00088 -0.00022 0.00017 -0.00021 -0.00054 0.00056 -0.00073 -0.00034 0.00008 0.00047 -0.00065 -0.00029 -0.00097 -0.00078 -0.00043 -0.00110 -0.00078 -0.00042 -0.00110 0.00167 0.00142 0.00137 0.00170 0.00146 0.00141 0.00159 0.00134 0.00129 0.00071 0.00068 0.00053 0.00088 0.00085 0.00070 0.00094 0.00090 0.00075 0.00048 0.00010 0.00028 0.00038 0.00000 0.00018 0.00083 0.00045 0.00063 -0.00204 -0.00187 -0.00240 -0.00176 -0.00159 -0.00212 -0.00183 -0.00166 -0.00219 0.00046 0.00047 0.00031 0.00079 0.00080 0.00064 0.00069 0.00070 0.00054 -0.00014 -0.00027 0.00004 -0.00009 0.00031 -0.00008 0.00048 0.00009 2.82349 2.76617 2.77789 1.86931 2.77734 1.88195 2.79671 1.86695 2.78545 2.64748 2.66307 2.54703 2.66289 2.57887 2.58371 2.60026 2.58829 2.58936 1.92296 1.92294 2.92674 2.93177 2.90569 2.09016 2.89616 2.09659 2.92901 2.09148 2.08419 2.90160 2.10312 2.08717 2.09020 2.08943 2.09405 2.08952 2.68579 2.06184 2.69336 2.06765 1.91356 1.90603 1.84345 1.92302 2.18451 2.23512 1.86318 1.81951 1.94758 2.06532 2.08984 2.07763 2.11566 1.77948 1.99275 1.88463 2.00373 1.88768 1.90778 1.84791 1.91182 1.87275 2.00299 1.92206 1.90162 1.96148 1.83508 1.93745 1.80906 1.96689 1.94570 1.90814 1.85290 1.92466 1.97849 1.87465 1.92534 1.90811 1.90538 1.90374 1.96402 1.88403 1.89770 1.93262 1.94101 1.94642 1.86730 1.87998 1.89356 1.82007 1.93729 1.94341 1.92960 1.91076 1.92058 2.24102 1.83360 2.20857 1.96732 2.11544 2.19962 1.94114 2.31159 2.03043 2.07508 2.07670 2.13141 2.23777 2.02723 2.01819 -0.24718 -2.41602 1.80532 1.99053 -0.14967 -2.23530 1.30587 -3.02118 -0.91486 -2.85657 -0.70123 1.37015 -2.90071 1.30434 -0.84183 2.43365 -1.78624 0.34521 -0.67428 1.38901 -2.76272 0.02031 -3.12199 3.13422 -0.00808 3.11906 0.01793 0.00620 -3.09492 -0.00138 3.09741 -0.00400 -3.13701 -3.13827 0.00417 -0.00670 3.13527 -3.14092 0.00039 0.00470 -3.13727 -3.13565 0.00623 -0.00453 3.13734 0.53438 2.64517 -1.48482 2.70576 -1.46663 0.68656 -1.45187 0.65892 2.81211 1.35730 -0.61493 -2.72094 -0.80672 -2.77896 1.39822 -2.94190 1.36905 -0.73696 1.12733 -3.08212 -0.96589 -3.10971 -1.03598 1.08025 -0.98543 1.08830 -3.07865 1.28410 -0.83616 -2.93031 -0.79123 -2.91149 1.27755 -2.95531 1.20762 -0.88653 -1.57758 2.61057 0.50760 0.48444 -1.61058 2.56963 2.60473 0.50970 -1.59328 0.92224 3.00559 -1.15893 3.04405 -1.15578 0.96288 -1.15291 0.93044 3.04911 0.00770 -3.14097 -3.13459 -0.00007 3.13027 -0.01161 -0.00239 3.13892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000035 0.007154 0.002120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.273584e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 18 19 21 11 13 12 32 14 34 16 35 13 17 18 18 19 17 21 20 21 20 37 38 11 12 15 22 14 23 13 24 25 16 26 27 28 29 30 31 19 33 20 36 1.4944 1.4636 1.4698 0.9892 1.4699 0.996 1.4801 0.9879 1.4741 1.4011 1.4091 1.3479 1.4092 1.3646 1.3673 1.376 1.3696 1.3702 1.0176 1.0176 1.5486 1.5514 1.5376 1.1061 1.5324 1.1095 1.5499 1.1068 1.1029 1.5356 1.1128 1.1045 1.106 1.1057 1.1081 1.1057 1.4212 1.0911 1.4253 1.0942 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 11 12 14 16 13 13 17 18 17 20 20 20 37 11 11 11 12 12 15 1 1 1 10 10 14 2 2 2 10 10 13 1 1 1 5 5 12 3 3 3 11 11 16 10 10 10 27 27 28 4 4 4 14 14 30 5 5 7 5 5 6 6 6 17 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 32 34 35 17 18 18 19 21 21 37 38 38 12 15 22 15 22 22 10 14 23 14 23 23 10 13 24 13 24 24 5 12 25 12 25 25 11 16 26 16 26 26 27 28 29 28 29 29 14 30 31 30 31 31 7 19 19 6 33 33 17 20 20 9 19 19 8 36 36 109.6216 109.2236 105.6092 110.1852 125.1239 128.1009 106.7535 104.2462 111.5859 118.3362 119.7332 119.0403 121.2232 101.938 114.1816 107.9943 114.8192 108.1523 109.2972 105.8785 109.5146 107.2857 114.7792 110.1241 108.9763 112.3774 105.141 111.0179 103.6342 112.7058 111.4823 109.354 106.1569 110.2893 113.3291 107.395 110.3267 109.3248 109.1626 109.0841 112.5135 107.9525 108.7438 110.7352 111.2053 111.5216 106.991 107.7041 108.5034 104.2765 110.9954 111.3521 110.5715 109.46 110.0513 128.3968 105.0546 126.5486 112.7215 121.218 126.0171 111.2218 132.4468 116.3299 118.8946 118.9863 122.1191 128.2117 116.1516 115.6366 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 13 13 13 11 11 11 32 32 32 34 34 34 35 35 35 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 37 37 38 38 12 12 12 15 15 15 22 22 22 11 11 11 15 15 15 22 22 22 11 11 11 12 12 12 22 22 22 1 1 1 10 10 10 23 23 23 2 2 2 10 10 10 24 24 24 3 3 3 11 11 11 26 26 26 5 5 7 7 6 6 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 11 11 11 13 13 13 12 12 12 14 14 14 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 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 19 19 19 19 20 20 20 10 14 23 5 12 25 10 13 24 11 16 26 14 30 31 1 12 25 1 12 25 7 19 7 19 6 33 6 33 5 33 17 20 5 19 8 36 9 19 7 36 8 19 8 19 1 14 23 1 14 23 1 14 23 2 13 24 2 13 24 2 13 24 27 28 29 27 28 29 27 28 29 3 16 26 3 16 26 3 16 26 1 5 25 1 5 25 1 5 25 4 30 31 4 30 31 4 30 31 6 20 6 20 8 9 8 -14.1369 -138.4085 103.4532 113.9445 -8.6543 -128.1715 74.9168 -173.0287 -52.3389 -163.5563 -40.0913 78.607 -166.2899 74.6314 -48.3479 139.5361 -102.2555 19.8541 -38.5403 79.6681 -158.2223 1.1448 -178.9064 179.5641 -0.4871 178.7471 1.0075 0.3901 -177.3496 -0.1076 177.5024 -0.2171 -179.734 -179.7919 0.2697 -0.4342 179.6504 -179.9714 0.0345 0.3004 -179.7839 -179.6176 0.3764 -0.2642 179.7298 30.6548 151.5738 -85.0187 155.0738 -84.0072 39.4003 -83.1412 37.7779 161.1854 77.6721 -35.3147 -155.9774 -46.3194 -159.3062 80.0311 -168.6492 78.364 -42.2987 64.5507 -176.6312 -55.3713 -178.2241 -59.406 61.8539 -56.5148 62.3033 -176.4368 73.5458 -47.9139 -167.9103 -45.3561 -166.8158 73.1878 -169.3744 69.1658 -50.8306 -90.2719 149.6821 29.2209 27.8576 -92.1883 147.3504 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 278.1594999999998 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AuxInfo=1/0/N:15,16,21,18,10,14,19,12,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s1s5s12;s3s11;s10;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.080407 0.000000 3.023546 5.153869 0.000000 4.185560 6.788804 2.693892 0.000000 2.396931 3.674132 3.911601 5.809950 0.000000 4.224141 5.843887 4.331648 6.272469 2.295591 0.000000 4.334044 4.513265 6.396955 8.110299 2.490077 3.651950 0.000000 6.313858 6.844142 7.733973 9.496124 4.101599 3.780687 2.462119 0.000000 6.927156 8.048514 7.434437 9.210340 4.685950 3.107238 4.241319 2.364939 0.000000 2.428474 2.510601 2.877096 4.955210 3.241629 4.803634 5.253772 7.157409 7.614503 0.000000 1.494380 3.028897 2.449460 3.780237 3.395117 5.019025 5.502941 7.476757 7.933322 1.548555 0.000000 2.409762 1.469786 4.026316 6.031680 2.526866 4.517119 3.969841 6.069637 6.933137 1.551356 2.408028 0.000000 1.463604 2.398464 3.848592 5.523905 1.474142 3.719867 3.099918 5.227597 6.115604 2.437746 2.417489 1.549940 0.000000 2.472153 4.546191 1.469904 2.381129 4.212640 5.253308 6.557693 8.255987 8.320662 2.595311 1.532448 3.776613 3.633783 0.000000 3.792656 2.961804 3.826321 5.692916 4.722899 6.216030 6.542872 8.484863 8.972110 1.537613 2.590946 2.602599 3.835890 3.384108 0.000000 2.860137 5.459795 2.449621 1.480082 4.810395 5.754189 7.000938 8.639194 8.694677 3.942472 2.551214 4.842055 4.279031 1.535629 4.802679 0.000000 3.643499 4.462154 5.237273 7.068762 1.401119 2.335698 1.364636 2.723361 3.698298 4.513897 4.754234 3.522344 2.552043 5.601339 5.919297 6.094666 0.000000 2.956756 4.731250 3.227681 5.275904 1.409086 1.347942 3.591486 4.525762 4.359176 3.534234 3.671507 3.381614 2.592696 3.989447 4.997845 4.599283 2.255407 0.000000 4.526353 5.695253 5.401574 7.279608 2.239961 1.409163 2.488369 2.413616 2.446573 5.273332 5.542112 4.562133 3.674552 6.088964 6.689474 6.552310 1.421217 2.176595 0.000000 5.859626 6.804485 6.801077 8.613370 3.572490 2.593883 2.871753 1.375981 1.370236 6.625823 6.934777 5.785658 4.928546 7.508204 8.000498 7.912459 2.418307 3.586969 1.425289 0.000000 5.626741 5.817154 7.495109 9.213173 3.620819 4.103832 1.367254 1.369643 3.607101 6.524592 6.816818 5.263859 4.437633 7.789794 7.804018 8.186798 2.259305 4.450248 2.717084 2.357600 0.000000 2.845592 3.432543 2.352300 4.840857 3.085955 4.140493 5.302760 6.894320 7.030504 1.106075 2.163256 2.167780 2.801492 2.672541 2.170649 4.078381 4.347229 2.960035 4.822910 6.185922 6.463958 0.000000 2.109367 2.926360 3.398273 4.180576 4.237705 6.046316 6.073917 8.221228 8.874980 2.193449 1.109484 2.860454 3.010668 2.164510 2.710857 2.865475 5.517643 4.704140 6.450098 7.805800 7.427365 3.070571 0.000000 3.333100 2.133580 4.566288 6.835554 2.628343 4.317304 3.745891 5.623245 6.466505 2.226487 3.383589 1.106795 2.209923 4.604201 3.063036 5.751415 3.329332 3.407855 4.253231 5.359292 4.899084 2.440654 3.926619 0.000000 2.116144 2.426857 4.876065 6.282624 2.088455 4.347882 2.688933 5.048285 6.319784 3.354492 3.219296 2.192344 1.102917 4.510663 4.595531 4.948041 2.638978 3.413428 3.972448 5.029927 4.042907 3.857692 3.530067 2.764349 0.000000 3.414656 4.938055 2.113925 2.653775 5.174272 6.210201 7.499762 9.249270 9.300385 2.934206 2.153624 4.323075 4.492649 1.112841 3.193858 2.166758 6.574729 4.953167 7.076652 8.501581 8.756992 3.082129 2.412301 5.129740 5.353759 0.000000 4.287484 4.006749 3.574711 5.267189 5.380648 6.626057 7.410695 9.249282 9.517776 2.187842 2.894378 3.551434 4.601182 3.172460 1.104475 4.616903 6.656721 5.412042 7.288154 8.641391 8.660615 2.496022 3.031955 4.015674 5.448129 2.669316 0.000000 4.575419 3.251700 4.541207 6.648790 5.031499 6.395592 6.650927 8.475072 8.962699 2.194972 3.547189 2.875809 4.309816 4.350022 1.106049 5.814440 6.080875 5.305706 6.799289 8.023873 7.828628 2.541097 3.751196 2.936668 5.038390 4.187455 1.776842 0.000000 3.997574 2.691717 4.567443 6.063110 5.231134 6.976092 6.836714 8.964098 9.673587 2.198684 2.836568 2.899194 4.098107 3.805142 1.105695 5.036907 6.387492 5.716198 7.320619 8.610461 8.143884 3.101877 2.510193 3.522093 4.646788 3.550066 1.784705 1.795032 0.000000 3.262981 5.528238 3.413799 2.143293 5.489230 6.691691 7.513132 9.328659 9.581231 4.354982 2.864803 5.196985 4.711120 2.186728 5.009218 1.108075 6.754497 5.491714 7.368688 8.715627 8.749951 4.726129 2.736487 6.206318 5.220487 2.467650 4.835472 6.088893 5.006285 0.000000 2.451233 5.396318 2.748078 2.145917 4.208790 5.116490 6.258975 7.809699 7.907708 4.137404 2.758161 4.725960 3.832654 2.170736 5.260494 1.105710 5.376076 4.049433 5.814636 7.116686 7.383076 4.235669 3.204290 5.600517 4.399723 3.082214 5.264827 6.211966 5.512629 1.813996 0.000000 3.947224 0.989172 5.649741 7.394435 4.430693 6.480170 5.204152 7.454526 8.642571 2.815377 3.626000 2.023888 3.275111 5.073089 2.772379 6.128696 5.178019 5.397732 6.354141 7.428003 6.443691 3.711391 3.459234 2.359533 3.371856 5.291876 3.856071 2.805527 2.402090 6.171945 6.186981 0.000000 2.789986 4.856790 2.176227 4.348654 2.184006 2.176526 4.584043 5.612931 5.282743 3.146416 3.148858 3.483647 2.893204 3.125621 4.541231 3.818665 3.290784 1.091140 3.242136 4.630276 5.519659 2.444745 4.244740 3.687534 3.876654 4.047292 4.757521 4.966014 5.323968 4.788684 3.446713 5.477897 0.000000 3.757270 6.104165 0.995962 2.113739 4.665665 4.772601 7.133467 8.314451 7.813078 3.857105 3.272958 5.004166 4.704650 1.985042 4.712920 2.433451 5.929970 3.828979 5.947322 7.302970 8.171908 3.326542 4.117015 5.545763 5.689812 2.458641 4.320424 5.442828 5.422318 3.456138 2.792052 6.618501 2.756839 0.000000 4.708402 7.479434 3.526640 0.987906 6.291064 6.645206 8.476368 9.766090 9.439037 5.797209 4.536690 6.753981 6.072544 3.254868 6.612684 2.043445 7.460764 5.753509 7.620791 8.890027 9.521561 5.694440 4.889266 7.573005 6.738587 3.603113 6.231723 7.580286 6.937466 2.518126 2.365422 8.149889 4.906238 2.882636 0.000000 6.373707 6.241981 8.455245 10.110756 4.548894 5.197166 2.094100 2.090421 4.453812 7.282480 7.572935 5.913296 5.158372 8.643700 8.486121 9.013680 3.255310 5.491183 3.810832 3.325646 1.094151 7.328265 8.076746 5.551609 4.582554 9.591073 9.404708 8.481910 8.724504 9.492950 8.204197 6.824680 6.544085 9.157366 10.405021 0.000000 6.918995 8.271102 7.015630 8.774523 4.783108 2.815337 4.847303 3.288080 1.017581 7.522068 7.821488 7.041336 6.254557 8.032654 8.868984 8.408014 4.050700 4.156468 2.652529 2.072699 4.425894 6.824431 8.825191 6.607713 6.615523 8.984490 9.307008 8.882122 9.647313 9.361507 7.671083 8.857632 4.938446 7.302651 8.998688 5.351283 0.000000 7.843136 8.838142 8.450152 10.193393 5.586394 4.121493 4.797834 2.548614 1.017565 8.553608 8.889198 7.790884 6.979137 9.317673 9.894948 9.666518 4.483835 5.355246 3.357269 2.065586 3.910299 7.996784 9.805150 7.282007 7.087842 10.303390 10.474700 9.846821 10.573523 10.534421 8.850618 9.416784 6.295280 8.825383 10.392861 4.565742 1.773250 0.000000 0.5191965 0.1819130 0.1520011 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= 238 238 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11244 LenP2D= 35998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.63D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1040.49185160215 -1040.50365231074 -0.011800708585 -1040.75274916283 -0.249096852089 -1040.76386187781 -0.011112714982 -1040.79919654540 -0.035334667591 -1040.80284711507 -0.003650569670 -1040.80322504975 -0.000377934681 -1040.80326710175 -0.000042052001 -1040.80327123931 -0.000004137558 -1040.80310133765 0.000169901658 -1040.80310189271 -0.000000555054 -1040.80310176865 0.000000124055 -1040.80310223628 -0.000000467629 -1040.80310224643 -0.000000010149 -1040.80310224745 -0.000000001023 -1040.80310224757 -0.000000000118 -1040.80310224757 0.000000000003 -1040.80310225 17 1.036618464851e+03 -6.065668144771e+03 2.172060427849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23749555e+00 -1.38968576e-01 -1.16136747e+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 8 8 8 8 7 7 7 7 7 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 -0.001940721 0.004943512 0.014872741 -0.004645819 0.023160367 0.006177124 -0.001532671 -0.009939048 -0.026159736 -0.011571356 -0.028032425 -0.006878485 -0.013105200 -0.009072548 -0.004188144 -0.006014212 -0.011385717 -0.001281463 0.011648388 0.004981620 -0.003075461 0.000100862 -0.002513092 -0.001470678 0.003524693 0.003708125 -0.001563924 0.006924726 -0.013138581 -0.012334692 0.015236771 -0.000141751 0.010191734 -0.008645513 -0.002541748 0.003237076 -0.012228300 -0.003919699 -0.001351923 0.018196731 0.006020845 0.001259330 0.003647443 0.007906537 0.002161344 0.003659053 0.001226023 0.018143394 -0.012953812 -0.007721211 0.000364214 -0.001176161 0.021539901 0.006244603 0.006568256 0.011502355 0.003423439 -0.001596508 0.003899509 0.004807638 -0.002524618 -0.003624033 -0.000681539 -0.002096496 0.006182092 0.011479673 0.002777996 -0.003340218 -0.008689762 0.000439939 -0.005872295 0.003360318 -0.000797155 -0.008974222 -0.015838715 -0.002744443 0.002942862 0.005969037 0.003648062 -0.003226593 -0.000158993 0.000464988 0.003167956 -0.006683677 -0.000253473 0.001303041 0.002439230 0.000950630 0.005849470 0.000454251 0.005063341 0.001781504 -0.001552658 0.003446784 0.005025322 -0.005860139 -0.002596280 -0.000108539 0.002056725 0.000212462 0.007010220 0.005773055 -0.002591073 -0.002258152 -0.000404911 0.004220195 -0.003334274 -0.004191229 0.006539204 -0.004068907 -0.005409996 -0.008256714 0.001061792 0.005361203 0.028032425 0.007972741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1040.82880515396 -1040.82886128196 -0.000056127998 -1040.82886123015 0.000000051809 -1040.82890332204 -0.000042091893 -1040.82890350648 -0.000000184438 -1040.82890373382 -0.000000227338 -1040.82890390380 -0.000000169985 -1040.82890395003 -0.000000046227 -1040.82890395059 -0.000000000555 -1040.82890395089 -0.000000000302 -1040.82890395088 0.000000000009 -1040.82890395 11 1.036198362682e+03 -5.954573122759e+03 2.117099947766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.785211 -18.778619 -18.775984 -18.767437 -14.057609 -14.017101 -13.995537 -13.993978 -13.988147 -9.998794 -9.986645 -9.971289 -9.967544 -9.966718 -9.965424 -9.959480 -9.954996 -9.952312 -9.928008 -9.922662 -9.906803 -0.973805 -0.956314 -0.944600 -0.936409 -0.926634 -0.893467 -0.853263 -0.815613 -0.783671 -0.745642 -0.716133 -0.692277 -0.673781 -0.635607 -0.603691 -0.598245 -0.584417 -0.549777 -0.538360 -0.524192 -0.512415 -0.498239 -0.486399 -0.468003 -0.466333 -0.451901 -0.449220 -0.435773 -0.427294 -0.426816 -0.408059 -0.405694 -0.396342 -0.392923 -0.377739 -0.374602 -0.369983 -0.362884 -0.354101 -0.337965 -0.330962 -0.327790 -0.312389 -0.310664 -0.302810 -0.287724 -0.280304 -0.254102 -0.249715 -0.244682 -0.237928 -0.233195 -0.231645 -0.224266 -0.219397 -0.193770 -0.189687 -0.052563 -0.030223 -0.003261 0.011001 0.016914 0.042791 0.064158 0.068921 0.073741 0.087589 0.096647 0.100299 0.105686 0.109716 0.115670 0.118128 0.118556 0.124079 0.127700 0.137235 0.141639 0.146046 0.150080 0.153517 0.157435 0.167764 0.169290 0.178615 0.188396 0.192726 0.199810 0.203826 0.207621 0.214873 0.229512 0.235777 0.243467 0.247524 0.256831 0.261218 0.274236 0.277503 0.278693 0.285860 0.293636 0.300017 0.302761 0.318460 0.323402 0.333228 0.336927 0.339505 0.343545 0.350385 0.360057 0.368046 0.375754 0.377697 0.390025 0.391516 0.399957 0.408624 0.415500 0.421733 0.428519 0.438951 0.442780 0.446082 0.460973 0.471964 0.482633 0.502723 0.508430 0.511725 0.518215 0.531435 0.552582 0.562309 0.572204 0.586252 0.589689 0.599085 0.619192 0.623635 0.647706 0.657580 0.658280 0.666109 0.682685 0.685645 0.703864 0.721974 0.731376 0.757703 0.773085 0.798176 0.800944 0.817597 0.830093 0.843333 0.843709 0.851112 0.859278 0.875679 0.885313 0.901401 0.908639 0.928686 0.950978 0.957005 0.962947 0.978190 0.981061 0.995590 1.003290 1.017120 1.029415 1.052626 1.057456 1.079823 1.091884 1.109524 1.116838 1.131160 1.148056 1.164280 1.181771 1.187660 1.206932 1.222911 1.227240 1.252035 1.325235 1.334460 1.357141 1.399750 1.441353 1.465246 1.481549 1.500173 1.582849 1.623212 1.707721 1.761372 1.853986 22.357044 22.415456 22.473805 22.501965 22.512813 22.549373 22.579128 22.588461 22.605265 22.647230 22.668445 22.717649 31.456981 31.489648 31.531224 31.553213 31.574098 41.452980 41.494199 41.524018 41.582056 29.119342 29.116643 29.118157 29.118432 22.043864 22.045941 22.047309 22.046325 22.046429 15.959098 15.956532 15.958714 15.958724 15.952831 15.958151 15.958677 15.954854 15.956614 15.951151 15.956460 15.956742 2.169834 2.419943 2.191673 2.352205 2.629239 1.865900 1.951206 2.065743 2.133567 1.631561 1.727140 1.850180 1.736470 1.547874 1.726729 1.695380 1.697100 1.700030 1.583682 1.555559 1.388203 1.516103 1.411969 1.537302 1.645513 1.619640 1.624051 1.285349 1.554181 1.400927 1.418474 1.386343 1.482293 1.515764 1.547549 1.269310 1.461227 1.451199 1.399430 1.579321 1.482135 1.456085 2.014957 1.428364 2.064145 1.973973 2.080783 1.974341 1.877779 2.161195 1.790789 2.136928 2.165463 1.976909 2.020668 1.925895 1.662619 1.772618 1.897503 1.957244 1.617411 1.503168 2.042456 1.609304 1.433279 1.658967 1.654463 1.690640 1.472095 1.796927 2.153059 1.397150 1.685839 1.636327 1.511966 1.324574 1.647911 1.456007 1.645182 1.970914 1.631564 1.766953 1.560106 1.630793 1.260423 1.492635 1.747545 1.695094 1.628056 1.727291 1.782522 1.590312 1.921716 1.898342 1.680561 1.397187 1.506652 1.726488 1.497133 1.517310 2.065112 1.489016 1.920601 1.639871 1.355786 1.666254 2.078499 1.889454 2.139351 2.112957 1.999568 2.269530 1.801069 1.785733 2.162107 2.005177 2.384617 1.884979 2.543390 1.987379 2.400299 2.193806 2.232459 2.074872 2.082136 2.164303 2.414481 2.391013 2.016632 1.884833 2.133397 2.019352 2.410194 2.234682 2.723280 2.019523 2.350577 3.080066 2.115372 2.478863 2.490794 2.545624 2.210104 2.161301 2.222194 2.178230 2.325749 2.284602 2.303686 2.213603 2.580141 2.621737 2.721812 2.670163 2.641233 2.869212 2.752472 2.591802 2.797273 2.918483 2.777857 2.854776 2.984238 3.024566 2.893527 2.715017 2.752829 2.950739 2.921947 2.747269 2.798075 2.864237 2.888426 2.865657 2.734890 2.719542 2.765297 3.002457 2.838001 2.935704 2.745563 2.781867 2.841791 2.771997 2.676839 2.901675 2.944817 2.967704 2.972623 3.492874 3.205376 3.333311 3.399715 3.258595 3.587954 4.074428 3.764287 4.030666 4.491802 4.822890 4.903895 5.346375 57.407263 57.414471 57.402973 57.409776 57.401096 57.406206 57.395417 57.403407 57.384034 57.388568 57.380608 57.394819 80.071615 80.072759 80.070213 80.070269 80.068672 105.851963 105.849991 105.847459 105.841983 1.036198362682D+03 PT6819.900S 2018-03-25T13:23:02.000+02:00 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 O O O O N N N N N 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 -0.246272 -0.423727 -0.510346 -0.473886 -0.175968 -0.099522 -0.033617 -0.065815 -0.607215 -0.101542 -0.112396 -0.175019 -0.125749 -0.066923 -0.808014 -0.396317 0.140807 -0.285312 -0.107056 0.152680 -0.364035 0.295980 0.245040 0.246943 0.304552 0.215680 0.235075 0.213594 0.253361 0.227799 0.265868 0.350867 0.356020 0.380622 0.383983 0.240069 0.337946 0.331846 0.00000 -14.01710 -13.99554 -13.99398 -13.98815 -9.99879 -9.98664 -9.97129 -9.96754 -9.96672 -9.96542 -9.95948 -9.95500 -9.95231 -9.92801 -9.92266 -9.90680 -0.97381 -0.95631 -0.94460 -0.93641 -0.92663 -0.89347 -0.85326 -0.81561 -0.78367 -0.74564 -0.71613 -0.69228 -0.67378 -0.63561 -0.60369 -0.59824 -0.58442 -0.54978 -0.53836 -0.52419 -0.51242 -0.49824 -0.48640 -0.46800 -0.46633 -0.45190 -0.44922 -0.43577 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13239 0.85930 0.94314 0.93705 0.95052 1.25161 1.20585 0.17858 0.42769 0.39882 1.13235 0.85946 0.94501 0.92208 1.32279 0.98904 1.12610 0.51079 0.23816 0.39206 1.13231 0.85952 0.93748 0.93339 1.21406 1.02172 1.21043 0.46931 0.26346 0.46418 1.13233 0.85956 0.94039 0.91567 1.29921 1.00304 1.13837 0.50566 0.26021 0.42990 1.15923 0.83093 0.83154 0.70343 0.97701 1.02093 1.08804 0.07131 0.16623 0.32296 1.15983 0.83025 0.88716 0.78202 0.89750 1.06164 0.94039 -0.05733 0.29442 0.29963 1.15975 0.83033 0.88629 0.73714 0.95155 1.04303 0.93590 -0.04159 0.25865 0.27436 1.15972 0.83040 0.88344 0.72706 1.13615 0.90439 0.89847 0.30602 0.01208 0.20740 1.15905 0.83135 0.82044 0.73833 0.99194 1.02796 1.13615 0.19783 0.27307 0.43694 1.17429 0.81407 0.72373 0.57076 0.85439 0.89724 0.88547 0.04743 0.08971 0.06539 1.17447 0.81395 0.74511 0.57883 0.78743 0.91233 0.84247 0.01280 0.07835 0.09541 1.17447 0.81399 0.74216 0.59550 0.91001 0.75814 0.87279 0.13145 0.04085 0.14980 1.17447 0.81398 0.75229 0.58567 0.77533 0.83028 0.92186 0.00537 0.08129 0.15883 1.17444 0.81403 0.74502 0.55190 0.88928 0.84144 0.82207 0.10426 0.01883 0.07548 1.17422 0.81434 0.72109 0.71245 0.89926 0.90256 0.91403 0.21249 0.21825 0.21459 1.17441 0.81418 0.74323 0.62905 0.92725 0.75158 0.90746 0.21622 0.08927 0.13443 1.17427 0.81407 0.76762 0.26475 0.83336 0.90469 0.85897 -0.04912 0.13165 0.17920 1.17445 0.81410 0.78353 0.46190 0.97540 0.78951 0.79222 0.13379 0.13620 0.18134 1.17420 0.81401 0.75242 0.37421 0.90338 0.87113 0.86942 -0.05257 0.16983 0.22291 1.17441 0.81407 0.77763 0.25328 0.91589 0.83582 0.79673 0.16695 -0.00573 0.11509 1.17447 0.81424 0.78168 0.47265 0.87770 0.87276 0.80415 0.18677 0.18546 0.20263 0.51064 0.19676 0.51433 0.25690 0.51496 0.23116 0.50724 0.19789 0.51342 0.26477 0.50980 0.24792 0.50974 0.26410 0.50911 0.26816 0.51399 0.28254 0.50936 0.23527 0.48825 0.16066 0.49943 0.15618 0.47072 0.15273 0.48496 0.15078 0.51593 0.24307 0.48718 0.17083 0.48746 0.18326 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 O O O O N N N N N 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 -0.284954 -0.437855 -0.505889 -0.484336 -0.171607 -0.095512 -0.035412 -0.065130 -0.613064 -0.122477 -0.041137 -0.189168 -0.099362 -0.036751 -0.783278 -0.387073 0.120530 -0.242429 -0.098939 0.155866 -0.372508 0.292598 0.228768 0.253884 0.294869 0.221812 0.242274 0.226161 0.222724 0.203467 0.255366 0.351088 0.344387 0.376556 0.364261 0.241001 0.341995 0.329276 0.00000 1.78029250e+00 -2.57889034e-01 -5.39899661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5251 -0.6555 -1.3723 4.7738 -113.0121 -109.9771 -122.1751 8.9973 9.7266 -12.2672 2.0426 5.0777 -7.1203 8.9973 9.7266 -12.2672 -17.6495 -27.6194 12.3201 1.5081 -55.5507 2.2995 3.4907 -13.7027 -11.2173 -48.9140 -6492.3815 -1671.8548 -688.8526 180.4621 295.3766 -121.4884 -100.5543 45.4431 -12.3273 -1128.7831 -1122.4871 -386.9588 2.8258 95.7694 -94.7879 0 -1040.828904 9.385E-9 5.888E-5 1.5186504,3.7751286,-5.293779,6.6893078,7.2314834,-9.1203327 C01 [X(C12H17N5O4)] 1.7802925 -0.257889 -0.5398997 @ 0.000102385 0.000003516 -0.000056343 -0.000010293 0.000115318 0.000111764 0.000107601 -0.000089683 0.000102087 -0.000002900 0.000110406 -0.000028280 -0.000156561 0.000070221 0.000265956 0.000027350 -0.000002088 0.000109811 -0.000030472 0.000023277 0.000039148 -0.000024982 -0.000002255 0.000006629 0.000015778 -0.000013507 0.000007156 -0.000023588 -0.000010756 -0.000083777 -0.000064734 -0.000048918 0.000118969 -0.000040123 -0.000062856 -0.000081985 -0.000080570 -0.000001263 -0.000132693 0.000013270 -0.000047224 0.000059786 0.000034271 0.000023730 0.000041826 -0.000017455 -0.000068643 -0.000122933 0.000127020 -0.000035645 -0.000102819 0.000001270 -0.000036241 -0.000193752 -0.000043265 -0.000001504 -0.000011219 0.000022580 -0.000024405 -0.000000946 0.000006083 0.000032853 -0.000037989 0.000011175 -0.000008139 0.000019094 0.000018181 -0.000031059 -0.000018425 0.000011059 -0.000006253 0.000009669 0.000020504 0.000014236 0.000001495 0.000030971 -0.000032140 -0.000003019 -0.000014794 -0.000015130 -0.000013991 -0.000001885 0.000017152 -0.000009606 -0.000018344 -0.000001799 -0.000004417 0.000005141 0.000024417 0.000026220 0.000015190 -0.000008067 0.000032330 0.000024500 -0.000007131 -0.000042943 -0.000019543 0.000040542 0.000012160 -0.000010488 0.000102009 -0.000045002 -0.000019967 -0.000030405 0.000026482 -0.000003341 -0.000001844 0.000008587 -0.000004821 0.000002758 -0.000007765 -0.000006204 0.000006519 -0.000001264 278.1594999999998 AuxInfo=1/0/N:15,16,21,18,10,14,19,12,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s1s5s12;s3s11;s10;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000278406 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H17N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:15,16,21,18,10,14,19,12,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s1s5s12;s3s11;s10;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12175.inp" -scrdir="/scratch/" chk=000278406-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 000278406 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 2 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 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| 0.000236 0.000071 0.057793 0.016154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.887848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1760.4459513000 244 572 244 78 78 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 38 38 38 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 0 278.1594999999998 AuxInfo=1/0/N:15,16,21,18,10,14,19,12,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s1s5s12;s3s11;s10;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.080407 0.000000 3.023547 5.153869 0.000000 4.185560 6.788804 2.693892 0.000000 2.396930 3.674132 3.911601 5.809950 0.000000 4.224141 5.843886 4.331647 6.272468 2.295591 0.000000 4.334044 4.513265 6.396954 8.110298 2.490077 3.651949 0.000000 6.313858 6.844142 7.733973 9.496123 4.101600 3.780687 2.462119 0.000000 6.927156 8.048514 7.434437 9.210339 4.685951 3.107238 4.241319 2.364940 0.000000 2.428474 2.510600 2.877096 4.955209 3.241629 4.803633 5.253771 7.157409 7.614503 0.000000 1.494381 3.028896 2.449460 3.780238 3.395116 5.019024 5.502940 7.476757 7.933322 1.548554 0.000000 2.409763 1.469786 4.026317 6.031681 2.526866 4.517118 3.969840 6.069637 6.933137 1.551356 2.408028 0.000000 1.463604 2.398464 3.848592 5.523905 1.474142 3.719866 3.099918 5.227597 6.115603 2.437746 2.417488 1.549940 0.000000 2.472153 4.546191 1.469904 2.381129 4.212639 5.253308 6.557692 8.255987 8.320662 2.595311 1.532448 3.776613 3.633783 0.000000 3.792656 2.961803 3.826322 5.692916 4.722898 6.216030 6.542871 8.484862 8.972110 1.537614 2.590945 2.602599 3.835890 3.384108 0.000000 2.860137 5.459794 2.449621 1.480082 4.810395 5.754189 7.000938 8.639194 8.694677 3.942472 2.551214 4.842055 4.279031 1.535629 4.802679 0.000000 3.643499 4.462154 5.237273 7.068761 1.401119 2.335698 1.364635 2.723362 3.698298 4.513897 4.754234 3.522344 2.552043 5.601338 5.919297 6.094666 0.000000 2.956756 4.731250 3.227682 5.275903 1.409085 1.347942 3.591485 4.525762 4.359176 3.534234 3.671506 3.381614 2.592696 3.989447 4.997845 4.599284 2.255407 0.000000 4.526353 5.695253 5.401574 7.279607 2.239961 1.409163 2.488369 2.413616 2.446573 5.273332 5.542112 4.562133 3.674551 6.088964 6.689474 6.552311 1.421217 2.176595 0.000000 5.859626 6.804484 6.801077 8.613370 3.572490 2.593884 2.871752 1.375981 1.370237 6.625823 6.934776 5.785658 4.928545 7.508204 8.000497 7.912458 2.418307 3.586968 1.425288 0.000000 5.626740 5.817154 7.495108 9.213173 3.620819 4.103831 1.367254 1.369643 3.607102 6.524592 6.816818 5.263859 4.437632 7.789793 7.804018 8.186798 2.259304 4.450247 2.717084 2.357600 0.000000 2.845593 3.432543 2.352300 4.840857 3.085955 4.140493 5.302760 6.894320 7.030504 1.106075 2.163256 2.167781 2.801492 2.672541 2.170650 4.078381 4.347229 2.960035 4.822910 6.185922 6.463958 0.000000 2.109367 2.926360 3.398274 4.180576 4.237705 6.046315 6.073918 8.221229 8.874980 2.193449 1.109485 2.860455 3.010669 2.164509 2.710857 2.865475 5.517643 4.704141 6.450099 7.805800 7.427365 3.070572 0.000000 3.333100 2.133580 4.566288 6.835554 2.628343 4.317303 3.745890 5.623245 6.466504 2.226487 3.383589 1.106794 2.209923 4.604201 3.063036 5.751415 3.329331 3.407855 4.253230 5.359291 4.899084 2.440654 3.926620 0.000000 2.116144 2.426857 4.876066 6.282624 2.088455 4.347881 2.688933 5.048285 6.319784 3.354491 3.219297 2.192345 1.102918 4.510663 4.595531 4.948041 2.638978 3.413427 3.972448 5.029926 4.042907 3.857693 3.530068 2.764349 0.000000 3.414657 4.938055 2.113926 2.653775 5.174272 6.210201 7.499762 9.249270 9.300385 2.934206 2.153625 4.323075 4.492649 1.112841 3.193859 2.166758 6.574730 4.953167 7.076653 8.501581 8.756992 3.082130 2.412301 5.129740 5.353760 0.000000 4.287484 4.006749 3.574711 5.267188 5.380647 6.626056 7.410695 9.249282 9.517775 2.187842 2.894377 3.551435 4.601182 3.172460 1.104476 4.616903 6.656720 5.412042 7.288153 8.641390 8.660614 2.496021 3.031955 4.015674 5.448129 2.669316 0.000000 4.575419 3.251700 4.541207 6.648789 5.031499 6.395591 6.650926 8.475072 8.962699 2.194972 3.547188 2.875809 4.309816 4.350021 1.106048 5.814440 6.080875 5.305706 6.799289 8.023873 7.828628 2.541097 3.751196 2.936668 5.038390 4.187455 1.776842 0.000000 3.997575 2.691717 4.567444 6.063110 5.231134 6.976092 6.836714 8.964099 9.673588 2.198685 2.836568 2.899194 4.098107 3.805142 1.105696 5.036907 6.387492 5.716199 7.320619 8.610461 8.143884 3.101878 2.510194 3.522093 4.646789 3.550066 1.784706 1.795032 0.000000 3.262981 5.528238 3.413800 2.143294 5.489229 6.691691 7.513131 9.328659 9.581231 4.354982 2.864803 5.196985 4.711119 2.186729 5.009218 1.108075 6.754497 5.491714 7.368688 8.715627 8.749950 4.726130 2.736487 6.206317 5.220487 2.467650 4.835472 6.088893 5.006285 0.000000 2.451233 5.396318 2.748078 2.145917 4.208789 5.116490 6.258974 7.809700 7.907708 4.137404 2.758161 4.725961 3.832654 2.170736 5.260493 1.105709 5.376076 4.049434 5.814637 7.116686 7.383075 4.235669 3.204289 5.600517 4.399723 3.082214 5.264826 6.211966 5.512629 1.813995 0.000000 3.947224 0.989172 5.649742 7.394435 4.430693 6.480169 5.204152 7.454526 8.642571 2.815377 3.625999 2.023888 3.275111 5.073089 2.772378 6.128696 5.178019 5.397732 6.354141 7.428003 6.443691 3.711391 3.459234 2.359533 3.371856 5.291876 3.856071 2.805527 2.402090 6.171944 6.186981 0.000000 2.789986 4.856790 2.176227 4.348653 2.184006 2.176526 4.584042 5.612931 5.282743 3.146415 3.148858 3.483647 2.893204 3.125621 4.541231 3.818665 3.290784 1.091141 3.242136 4.630276 5.519659 2.444745 4.244740 3.687534 3.876654 4.047293 4.757521 4.966014 5.323969 4.788684 3.446713 5.477897 0.000000 3.757270 6.104164 0.995961 2.113739 4.665664 4.772600 7.133466 8.314451 7.813078 3.857105 3.272958 5.004166 4.704650 1.985042 4.712920 2.433452 5.929970 3.828980 5.947322 7.302970 8.171908 3.326541 4.117015 5.545763 5.689812 2.458641 4.320423 5.442828 5.422317 3.456138 2.792052 6.618501 2.756839 0.000000 4.708403 7.479434 3.526640 0.987907 6.291064 6.645206 8.476368 9.766091 9.439037 5.797209 4.536691 6.753982 6.072545 3.254868 6.612685 2.043445 7.460764 5.753510 7.620791 8.890027 9.521560 5.694440 4.889266 7.573005 6.738588 3.603114 6.231723 7.580286 6.937466 2.518126 2.365422 8.149889 4.906238 2.882636 0.000000 6.373706 6.241981 8.455245 10.110756 4.548895 5.197166 2.094100 2.090421 4.453813 7.282479 7.572935 5.913296 5.158372 8.643700 8.486120 9.013680 3.255310 5.491182 3.810832 3.325646 1.094152 7.328265 8.076747 5.551608 4.582554 9.591073 9.404708 8.481910 8.724505 9.492950 8.204197 6.824680 6.544086 9.157366 10.405021 0.000000 6.918995 8.271102 7.015629 8.774523 4.783108 2.815338 4.847303 3.288080 1.017581 7.522068 7.821488 7.041336 6.254557 8.032654 8.868984 8.408015 4.050700 4.156468 2.652528 2.072700 4.425893 6.824431 8.825191 6.607713 6.615523 8.984490 9.307007 8.882122 9.647314 9.361507 7.671084 8.857632 4.938446 7.302651 8.998689 5.351283 0.000000 7.843135 8.838141 8.450152 10.193393 5.586394 4.121493 4.797833 2.548614 1.017564 8.553607 8.889197 7.790883 6.979137 9.317672 9.894947 9.666517 4.483834 5.355246 3.357268 2.065586 3.910299 7.996784 9.805150 7.282006 7.087841 10.303390 10.474700 9.846821 10.573523 10.534420 8.850618 9.416783 6.295280 8.825383 10.392861 4.565742 1.773249 0.000000 C12H17N5O4 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 0 278.1594999999998 AuxInfo=1/0/N:15,16,21,18,10,14,19,12,11,20,17,13,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:38OOOONN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2s10;s1s5s12;s3s11;s10;s4s14;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s2;s18;s3;s4;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5191965 0.1819131 0.1520011 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= 12880 NPrTT= 66195 LenC2= 11244 LenP2D= 35998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.63D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1040.52482243047 -1040.53385982620 -0.009037395729 -1040.78288990048 -0.249030074282 -1040.78744864743 -0.004558746947 -1040.82486319549 -0.037414548056 -1040.82852735922 -0.003664163734 -1040.82884837469 -0.000321015470 -1040.82888502492 -0.000036650230 -1040.82888901349 -0.000003988568 -1040.82889012409 -0.000001110596 -1040.82889037678 -0.000000252699 -1040.82889044377 -0.000000066987 -1040.82889066456 -0.000000220787 -1040.82889067197 -0.000000007411 -1040.82889067247 -0.000000000502 -1040.82889067257 -0.000000000093 -1040.82889067254 0.000000000028 -1040.82889067 17 1.036198437240e+03 -5.954573379852e+03 2.117100100640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085224. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.89D+02 1.34D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.49D+02 2.69D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.15D-01 9.87D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.95D-04 1.94D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 9.69D-08 2.44D-05. 10 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.58D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.23D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.837 -7.120 170.891 -2.631 -19.421 126.249 392.552 -20.272 316.002 1.347 -77.045 232.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3441.300S 2018-03-25T13:37:34.000+02:00 -18.78521 -18.77862 -18.77598 -18.76744 -14.05761 -14.01709 -13.99554 -13.99397 -13.98814 -9.99880 -9.98664 -9.97129 -9.96755 -9.96671 -9.96542 -9.95948 -9.95500 -9.95230 -9.92801 -9.92266 -9.90680 -0.97381 -0.95631 -0.94460 -0.93641 -0.92664 -0.89346 -0.85326 -0.81561 -0.78367 -0.74564 -0.71613 -0.69228 -0.67378 -0.63561 -0.60369 -0.59824 -0.58442 -0.54978 -0.53836 -0.52419 -0.51242 -0.49824 -0.48640 -0.46800 -0.46633 -0.45190 -0.44922 -0.43577 -0.42729 -0.42682 -0.40806 -0.40569 -0.39634 -0.39292 -0.37774 -0.37460 -0.36998 -0.36288 -0.35410 -0.33797 -0.33096 -0.32779 -0.31239 -0.31066 -0.30281 -0.28773 -0.28030 -0.25410 -0.24971 -0.24468 -0.23793 -0.23319 -0.23165 -0.22426 -0.21940 -0.19377 -0.18969 -0.05256 -0.03022 -0.00326 0.01100 0.01691 0.04279 0.06416 0.06892 0.07374 0.08759 0.09665 0.10030 0.10568 0.10972 0.11567 0.11813 0.11856 0.12408 0.12770 0.13724 0.14163 0.14605 0.15008 0.15352 0.15743 0.16776 0.16928 0.17862 0.18840 0.19272 0.19981 0.20382 0.20763 0.21488 0.22951 0.23578 0.24347 0.24752 0.25686 0.26122 0.27424 0.27752 0.27870 0.28586 0.29363 0.30003 0.30277 0.31847 0.32341 0.33323 0.33692 0.33951 0.34355 0.35039 0.36007 0.36805 0.37576 0.37771 0.39001 0.39152 0.39995 0.40864 0.41550 0.42173 0.42853 0.43895 0.44276 0.44608 0.46097 0.47197 0.48263 0.50271 0.50843 0.51173 0.51821 0.53144 0.55258 0.56231 0.57221 0.58626 0.58969 0.59908 0.61920 0.62364 0.64771 0.65759 0.65828 0.66612 0.68268 0.68565 0.70385 0.72198 0.73140 0.75771 0.77309 0.79818 0.80094 0.81761 0.83009 0.84333 0.84373 0.85112 0.85928 0.87568 0.88532 0.90140 0.90864 0.92869 0.95098 0.95701 0.96296 0.97819 0.98106 0.99559 1.00329 1.01713 1.02941 1.05263 1.05746 1.07982 1.09188 1.10952 1.11684 1.13116 1.14806 1.16429 1.18177 1.18766 1.20694 1.22291 1.22725 1.25204 1.32522 1.33445 1.35714 1.39975 1.44135 1.46525 1.48155 1.50018 1.58286 1.62321 1.70773 1.76137 1.85398 22.35705 22.41546 22.47381 22.50197 22.51281 22.54937 22.57913 22.58846 22.60527 22.64723 22.66844 22.71765 31.45699 31.48965 31.53123 31.55322 31.57410 41.45298 41.49420 41.52402 41.58206 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 O O O O N N N N N 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 -0.284944 -0.437862 -0.505850 -0.484339 -0.171557 -0.095493 -0.035484 -0.065149 -0.613048 -0.122465 -0.040989 -0.189023 -0.099731 -0.036827 -0.783335 -0.387069 0.120664 -0.242374 -0.099044 0.155856 -0.372422 0.292589 0.228735 0.253862 0.294948 0.221818 0.242283 0.226169 0.222730 0.203470 0.255375 0.351092 0.344356 0.376550 0.364261 0.240989 0.341987 0.329270 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 O O O O N N N N N C C C C C C C C C C C C -0.284944 -0.086770 -0.129300 -0.120078 -0.171557 -0.095493 -0.035484 -0.065149 0.058208 0.170124 0.187746 0.064839 0.195217 0.184991 -0.092153 0.071776 0.120664 0.101982 -0.099044 0.155856 -0.131433 0.00000 -1.76516780e+00 -3.21209074e-01 5.55851754e-01 2.34837343e+02 -7.12038601e+00 1.70891044e+02 -2.63085309e+00 -1.94209890e+01 1.26249399e+02 -8.4297 -0.0004 -0.0003 0.0008 2.8410 9.8970 23.8577 42.5720 58.4285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6713 42.5240 58.4123 75.6180 89.6916 96.6393 123.5918 138.9287 151.9927 196.4528 219.8160 229.4632 239.9774 245.0636 259.6500 266.6745 275.5816 286.0177 289.5100 303.1236 341.4492 381.7890 409.5452 486.3833 499.3978 509.6493 524.8483 542.1696 545.4715 551.7655 567.3220 613.5087 622.9132 649.6705 669.2968 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