Gaussian 09 GINC-KIMIK2068 CBGUSER 000180133 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.1848999999998 0 1 AuxInfo=1/0/N:22,16,18,19,14,15,20,21,12,13,11,10,17,9,23,5,7,6,8,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1,22.1/rA:37OO1O1O1NN2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s1;s6;s7;s9;s9;s10s12;s10s13;s5;s8;s11;s11;s17s18;s17s19;s16;s1s2s5;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14902.inp" -scrdir="/scratch/" chk=000180133.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 000180133 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 9 23 23 8 8 16 23 34 7 10 11 17 12 13 14 15 18 19 14 24 15 25 26 27 22 28 29 20 21 20 30 21 31 32 33 35 36 37 1.4007 1.4208 1.2068 1.2205 1.2205 1.4928 1.3763 1.0204 1.2418 1.4499 1.4434 1.4762 1.4 1.4 1.4062 1.4062 1.4078 1.4078 1.3947 1.0891 1.3947 1.0891 1.0899 1.0899 1.519 1.1167 1.1167 1.4053 1.4053 1.3919 1.0906 1.3919 1.0906 1.0968 1.0968 1.1009 1.1009 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 16 23 7 6 3 3 4 1 1 12 6 6 14 7 7 18 9 9 14 9 9 15 10 10 12 10 10 13 5 5 5 22 22 28 8 8 20 11 11 20 11 11 21 17 17 18 17 17 19 16 16 16 35 35 36 1 1 2 1 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 34 34 10 11 4 17 17 12 13 13 14 15 15 18 19 19 14 24 24 15 25 25 12 26 26 13 27 27 22 28 29 28 29 29 20 21 21 20 30 30 21 31 31 18 32 32 19 33 33 35 36 37 36 37 37 2 5 5 117.7872 124.4768 116.6473 118.8759 118.2102 119.5881 124.8001 117.5999 117.6 118.3642 118.3797 123.0445 119.0385 119.0314 121.5684 119.1187 119.1209 121.2782 118.3413 120.304 121.3547 118.3415 120.3044 121.3541 119.3469 120.4336 120.2195 119.3466 120.4336 120.2198 114.114 107.34 107.3369 110.0839 110.0832 107.6352 119.3716 119.3715 121.2568 119.2658 120.3773 120.3565 119.2659 120.3772 120.3566 119.4657 119.6809 120.8531 119.4656 119.6809 120.8533 112.213 112.2133 111.1509 105.4147 107.7683 107.7676 122.2551 105.5387 132.2062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 9 9 23 23 23 34 34 34 16 16 34 34 10 7 7 6 6 3 3 4 4 1 1 13 13 1 1 12 12 6 6 15 15 6 6 14 14 7 7 19 19 7 7 18 18 9 9 24 24 9 9 25 25 5 5 5 28 28 28 29 29 29 8 8 21 21 8 8 20 20 11 11 30 30 11 11 31 31 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 23 23 16 16 16 16 16 16 23 23 23 23 7 10 10 11 11 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 12 13 2 5 22 28 29 22 28 29 1 2 1 2 11 14 15 18 19 20 21 20 21 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 20 30 20 30 21 31 21 31 10 26 10 26 10 27 10 27 35 36 37 35 36 37 35 36 37 18 32 18 32 19 33 19 33 17 32 17 32 17 33 17 33 -92.6677 92.4557 -0.0085 179.9939 -0.0304 122.2389 -122.2965 179.9847 -57.746 57.7186 -179.9902 0.0124 -0.0056 179.997 179.9936 93.3385 -93.4555 93.9435 -93.9186 0.0398 179.9132 -179.9384 -0.065 -173.6184 6.4361 1.0033 -178.9421 173.6181 -6.4404 -1.0029 178.9386 172.3396 -7.7098 -0.6875 179.2631 -172.3396 7.7088 0.6879 -179.2637 171.4414 -8.3413 -0.5211 179.6962 -171.4407 8.3419 0.5217 -179.6958 -0.1431 179.9062 179.8018 -0.1489 0.1422 -179.9061 -179.7986 0.1531 -59.245 59.2374 179.9958 -179.9981 -61.5158 59.2427 61.5035 179.9858 -59.2557 179.9003 0.0701 0.0294 -179.8008 -179.8998 -0.0695 -0.0289 179.8014 0.2408 -179.931 -179.9764 -0.1483 -0.2419 179.9299 179.9755 0.1473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 9930 LenP2D= 31410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.38D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00506 0.00516 0.00642 0.00684 0.00850 0.00988 0.01286 0.01624 0.01680 0.01932 0.01997 0.02033 0.02049 0.02069 0.02076 0.02091 0.02104 0.02114 0.02123 0.02134 0.02146 0.02170 0.02195 0.02290 0.02315 0.02325 0.04269 0.05370 0.05511 0.05561 0.05760 0.06131 0.09426 0.09700 0.13164 0.15071 0.15329 0.15698 0.15832 0.15931 0.15943 0.15996 0.15999 0.16011 0.16028 0.16113 0.16197 0.18425 0.21006 0.21286 0.22088 0.22536 0.22790 0.23259 0.23810 0.24108 0.24286 0.24820 0.24976 0.25016 0.25202 0.26012 0.27840 0.30980 0.31287 0.31636 0.32256 0.32864 0.33605 0.33684 0.34014 0.34046 0.34313 0.34455 0.34751 0.34803 0.34836 0.34880 0.35038 0.35232 0.36601 0.40310 0.40482 0.41095 0.41610 0.41848 0.43384 0.44244 0.44420 0.44683 0.44886 0.45288 0.45524 0.45707 0.46152 0.46768 0.46978 0.49816 0.51385 0.67902 0.78442 0.81418 0.92981 0.95179 RFO step: Lambda=-4.11598928D-08. 1 2 0.00112230 0.00000066 0.00000043 0.00000019 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 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 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 2.66650 2.72218 2.36553 2.44317 2.44317 2.78456 2.58735 1.92975 2.48144 2.68723 2.70635 2.79822 2.68829 2.67953 2.69881 2.68470 2.68672 2.69596 2.64315 2.06749 2.65965 2.05953 2.06669 2.06877 2.91528 2.08409 2.09102 2.67044 2.67764 2.65582 2.06769 2.64968 2.06630 2.06488 2.06588 2.08927 2.08554 2.08816 2.16952 2.13514 2.09576 2.05072 2.00488 1.98811 2.16314 2.06022 2.05982 1.97287 2.19504 2.11527 2.18354 2.01427 2.08537 2.00812 2.18100 2.09406 2.09534 2.06819 2.11966 2.06272 2.10214 2.11832 2.08852 2.07581 2.11885 2.11914 2.06157 2.10248 1.96731 1.86319 1.89804 1.92656 1.92618 1.87946 2.07518 2.07645 2.13155 2.10333 2.06298 2.11687 2.09308 2.07106 2.11905 2.06749 2.08515 2.13055 2.07686 2.07865 2.12768 1.94695 1.93246 1.91943 1.89100 1.88213 1.89018 2.19667 1.86126 2.22526 3.11626 -0.02790 -0.00302 3.13601 -1.89388 0.22421 2.24751 1.18604 -2.97906 -0.95576 3.10745 -0.03676 0.02603 -3.11818 -3.13896 0.00179 -3.14088 -3.13878 0.00427 0.00194 -3.14012 -3.13954 0.00158 3.14062 -0.00109 0.00146 -3.14025 -3.14044 0.00391 -0.00161 -3.14044 3.13994 -0.00099 -0.00054 -3.14146 -3.14021 0.00089 0.00037 3.14147 -3.13963 0.00189 0.00057 -3.14109 3.13908 -0.00192 -0.00098 3.14121 -0.00036 3.14055 3.14136 -0.00092 0.00069 -3.14040 3.13950 -0.00159 -1.05399 1.05343 -3.14148 -3.13567 -1.02824 1.06003 1.07197 -3.10379 -1.01551 3.14052 -0.00063 -0.00059 3.14144 -3.14092 0.00011 0.00019 3.14122 0.00020 3.14134 -3.14132 -0.00018 0.00060 -3.14041 3.14158 0.00057 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00003 0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00004 -0.00004 -0.00007 0.00006 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00027 0.00030 -0.00060 -0.00052 -0.00054 -0.00063 -0.00056 -0.00057 -0.00067 -0.00059 -0.00061 0.00005 0.00002 0.00004 0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00006 -0.00002 -0.00002 0.00001 2.66644 2.72212 2.36555 2.44319 2.44318 2.78458 2.58740 1.92974 2.48142 2.68722 2.70632 2.79817 2.68834 2.67953 2.69883 2.68466 2.68672 2.69599 2.64313 2.06749 2.65966 2.05953 2.06669 2.06877 2.91530 2.08410 2.09102 2.67045 2.67765 2.65581 2.06768 2.64967 2.06630 2.06490 2.06588 2.08927 2.08553 2.08815 2.16956 2.13498 2.09580 2.05080 2.00485 1.98824 2.16320 2.06020 2.05978 1.97288 2.19504 2.11526 2.18355 2.01425 2.08539 2.00822 2.18095 2.09402 2.09534 2.06815 2.11969 2.06273 2.10210 2.11835 2.08851 2.07582 2.11885 2.11914 2.06159 2.10246 1.96727 1.86322 1.89799 1.92659 1.92622 1.87945 2.07519 2.07648 2.13152 2.10334 2.06303 2.11681 2.09312 2.07105 2.11902 2.06752 2.08511 2.13056 2.07686 2.07868 2.12764 1.94694 1.93246 1.91941 1.89106 1.88210 1.89018 2.19665 1.86132 2.22521 3.11791 -0.02593 -0.00305 3.13576 -1.89269 0.22543 2.24871 1.18635 -2.97871 -0.95543 3.10695 -0.03749 0.02637 -3.11807 -3.13944 0.00117 -3.14144 -3.13960 0.00356 0.00193 -3.14012 -3.13955 0.00158 3.14096 -0.00075 0.00150 -3.14020 -3.14081 0.00325 -0.00164 -3.14076 3.13995 -0.00099 -0.00058 -3.14153 -3.14021 0.00086 0.00042 3.14149 -3.13956 0.00194 0.00055 -3.14113 3.13904 -0.00199 -0.00092 3.14124 -0.00036 3.14056 3.14135 -0.00091 0.00068 -3.14038 3.13977 -0.00129 -1.05459 1.05291 3.14117 -3.13630 -1.02880 1.05946 1.07131 -3.10438 -1.01612 3.14057 -0.00061 -0.00055 3.14146 -3.14092 0.00007 0.00019 3.14118 0.00017 3.14133 -3.14133 -0.00017 0.00055 -3.14043 3.14156 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.004125 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.286846e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 9 23 23 8 8 16 23 34 7 10 11 17 12 13 14 15 18 19 14 24 15 25 26 27 22 28 29 20 21 20 30 21 31 32 33 35 36 37 1.4111 1.4405 1.2518 1.2929 1.2929 1.4735 1.3692 1.0212 1.3131 1.422 1.4321 1.4808 1.4226 1.4179 1.4281 1.4207 1.4218 1.4266 1.3987 1.0941 1.4074 1.0899 1.0936 1.0947 1.5427 1.1029 1.1065 1.4131 1.4169 1.4054 1.0942 1.4021 1.0934 1.0927 1.0932 1.1056 1.1036 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 16 16 23 7 6 3 3 4 1 1 12 6 6 14 7 7 18 9 9 14 9 9 15 10 10 12 10 10 13 5 5 5 22 22 28 8 8 20 11 11 20 11 11 21 17 17 18 17 17 19 16 16 16 35 35 36 1 1 2 1 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 34 34 10 11 4 17 17 12 13 13 14 15 15 18 19 19 14 24 24 15 25 25 12 26 26 13 27 27 22 28 29 28 29 29 20 21 21 20 30 30 21 31 31 18 32 32 19 33 33 35 36 37 36 37 37 2 5 5 124.3044 122.3343 120.0783 117.4976 114.8712 113.9105 123.9386 118.0422 118.0192 113.0373 125.7664 121.1961 125.1079 115.409 119.4831 115.0567 124.9623 119.9809 120.0542 118.4985 121.4473 118.1854 120.4439 121.3706 119.6636 118.9353 121.401 121.4175 118.1193 120.4632 112.7185 106.7531 108.7496 110.3837 110.3619 107.6853 118.8991 118.9718 122.129 120.5121 118.2001 121.2878 119.9245 118.6629 121.4126 118.4583 119.4704 122.0714 118.9951 119.0978 121.907 111.5521 110.7219 109.9755 108.3461 107.8382 108.2992 125.8599 106.6421 127.4979 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 9 9 23 23 23 34 34 34 16 16 34 34 10 7 7 6 6 3 3 4 4 1 1 13 13 1 1 12 12 6 6 15 15 6 6 14 14 7 7 19 19 7 7 18 18 9 9 24 24 9 9 25 25 5 5 5 28 28 28 29 29 29 8 8 21 21 8 8 20 20 11 11 30 30 11 11 31 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 23 23 16 16 16 16 16 16 23 23 23 23 7 10 10 11 11 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 12 13 2 5 22 28 29 22 28 29 1 2 1 2 11 14 15 18 19 20 21 20 21 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 20 30 20 30 21 31 21 31 10 26 10 26 10 27 10 27 35 36 37 35 36 37 35 36 37 18 32 18 32 19 33 19 33 17 32 17 32 17 33 17 178.5483 -1.5988 -0.1728 179.6803 -108.5111 12.8463 128.7727 67.9551 -170.6875 -54.7611 178.044 -2.106 1.4913 -178.6587 -179.849 0.1023 -179.9594 -179.839 0.2449 0.1111 -179.9157 -179.8826 0.0907 179.9442 -0.0627 0.0837 -179.9232 -179.9338 0.224 -0.092 -179.9342 179.9051 -0.0567 -0.0309 -179.9927 -179.9208 0.0511 0.0212 179.9931 -179.8878 0.1084 0.0328 -179.971 179.8561 -0.1098 -0.0561 179.978 -0.0205 179.9403 179.9866 -0.0526 0.0394 -179.9317 179.8801 -0.091 -60.3894 60.3571 180.0066 -179.6604 -58.914 60.7355 61.4195 -177.8341 -58.1845 179.9386 -0.0362 -0.0338 179.9915 -179.9616 0.0062 0.0107 179.9785 0.0115 179.9855 -179.9846 -0.0105 0.0344 -179.9325 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1848999999998 AuxInfo=1/0/N:22,16,18,19,14,15,20,21,12,13,11,10,17,9,23,5,7,6,8,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1,22.1/rA:37OO1O1O1NN2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s1;s6;s7;s9;s9;s10s12;s10s13;s5;s8;s11;s11;s17s18;s17s19;s16;s1s2s5;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303246 0.000000 12.628717 12.932235 0.000000 12.628718 12.931078 2.163208 0.000000 2.227174 2.362603 14.674727 14.674390 0.000000 5.582606 6.307200 7.120195 7.120192 7.715420 0.000000 6.370393 6.704205 6.340205 6.340201 8.388144 1.241792 0.000000 12.017496 12.326155 1.220491 1.220491 14.069288 6.476179 5.682087 0.000000 1.400674 2.726565 11.234061 11.234009 3.541932 4.191858 4.972736 10.616976 0.000000 4.144846 4.919626 8.513598 8.513556 6.265657 1.449935 2.312271 7.880614 2.748522 0.000000 7.777449 8.141407 4.933124 4.933125 9.822688 2.322777 1.443352 4.247644 6.376904 3.658438 0.000000 2.405195 3.406037 10.516774 10.766867 4.375924 3.734151 4.486446 10.026733 1.399973 2.417690 5.843780 0.000000 2.405393 3.402989 10.767098 10.516905 4.375260 3.734090 4.486991 10.026926 1.399976 2.417688 5.844117 2.461162 0.000000 3.670480 4.481366 9.127803 9.414135 5.715925 2.461550 3.203370 8.649799 2.399799 1.406240 4.502701 1.394722 2.826066 0.000000 3.670609 4.479051 9.414389 9.127969 5.715416 2.461464 3.204133 8.650025 2.399802 1.406244 4.503139 2.826070 1.394719 2.454701 0.000000 3.677858 3.050613 15.864471 15.863814 1.492756 9.018909 9.591432 15.263504 4.914898 7.573621 11.034504 5.685248 5.684093 7.010099 7.009161 0.000000 10.543227 10.866337 2.310450 2.310450 12.593381 5.014813 4.206964 1.476197 9.142596 6.409423 2.771447 8.565784 8.566011 7.195232 7.195504 13.792517 0.000000 8.554122 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1.432139 4.281441 6.373736 3.600703 0.000000 2.363446 4.365833 10.541181 10.597275 4.585025 3.780378 4.190929 9.900097 1.422582 2.444001 5.621510 0.000000 2.518034 2.895504 10.998628 10.529023 4.372512 3.717575 4.768992 10.112079 1.417946 2.466525 6.006397 2.474662 0.000000 3.667824 5.367608 9.145320 9.218407 5.918652 2.529371 2.795745 8.503505 2.443993 1.428147 4.227584 1.398694 2.857528 0.000000 3.760813 4.259843 9.651985 9.125346 5.754579 2.402950 3.577715 8.732963 2.424172 1.420683 4.704478 2.819664 1.407424 2.460711 0.000000 3.673401 2.930428 16.343102 16.026511 1.473523 9.119564 9.957883 15.543871 4.964187 7.732519 11.323394 6.029378 5.514995 7.336093 6.921843 0.000000 10.536690 11.561604 2.379952 2.379663 12.762970 4.969972 4.229078 1.480753 9.151567 6.349049 2.800689 8.419962 8.673265 7.023843 7.307641 14.080268 0.000000 8.666178 10.042851 4.177711 4.800838 10.919802 3.574757 2.407711 3.773848 7.350927 4.713588 1.421750 6.400712 7.175753 5.016409 5.951842 12.311040 2.421744 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11.097790 11.337644 4.497816 4.698544 4.897910 10.556183 2.169320 3.448232 6.320596 1.094066 3.450417 2.179461 3.913140 5.970270 9.086249 6.921052 7.332010 8.326437 8.667705 6.676277 3.957945 0.000000 2.802439 2.199174 11.821128 11.193546 4.150470 4.585790 5.728395 10.872264 2.182750 3.459073 6.887499 3.460971 1.089854 3.947305 2.183029 5.064108 9.465320 8.121026 7.098173 9.339565 8.456609 5.977777 2.782451 4.343959 0.000000 4.541799 6.407059 8.559779 8.884560 6.757187 2.782757 2.508097 8.047902 3.445851 2.178763 3.875973 2.178623 3.950939 1.093644 3.445258 8.206661 6.588889 4.382386 5.036709 5.787703 6.294469 8.943048 5.897141 2.539300 5.040769 0.000000 4.680873 4.728088 9.477617 8.701639 6.511714 2.566696 3.872026 8.457747 3.426297 2.163990 4.734843 3.914023 2.177524 3.441751 1.094748 7.555969 7.099891 6.094991 4.684483 7.163534 5.998597 8.418418 5.161094 5.007707 2.529825 4.332283 0.000000 3.928767 2.472611 16.285595 15.818453 2.079522 9.009027 9.957316 15.418966 5.040599 7.674296 11.271460 6.267906 5.307856 7.479101 6.699227 1.102854 13.975724 12.349072 11.676314 13.670591 13.059221 2.186644 2.537820 6.392834 4.665258 8.431796 7.194669 0.000000 4.284601 3.751589 16.964466 16.700307 2.108040 9.784183 10.578725 16.191408 5.610665 8.389578 11.957048 6.586483 6.238623 7.918884 7.634307 1.106518 14.724003 12.905453 12.529109 14.272266 13.927259 2.189116 3.242794 6.429565 5.829608 8.742220 8.294015 1.783848 0.000000 8.395093 9.991867 4.859637 5.784337 10.637399 3.870369 2.567035 4.672166 7.161327 4.753870 2.165370 6.056364 7.200108 4.735056 6.107693 12.067316 3.427527 1.094172 3.445544 2.183936 3.930267 12.791460 9.679094 6.420103 8.212927 3.915170 6.436136 12.200757 12.620611 0.000000 7.955705 8.519813 5.789399 4.857071 10.055627 2.484278 2.780053 4.674818 6.548759 3.831171 2.174256 6.251774 5.728414 5.010403 4.321697 11.242992 3.433596 3.447360 1.093439 3.941359 2.181696 12.057289 8.771871 7.182699 6.341052 5.119373 3.845301 10.982938 11.942811 4.330606 0.000000 10.821311 12.233597 2.426252 3.972360 13.074208 5.727085 4.597961 2.688546 9.525667 6.903759 3.457770 8.521835 9.364014 7.156836 8.121683 14.478513 2.170312 2.190870 3.940497 1.092690 3.455580 15.209557 12.043798 8.953804 10.298027 6.427616 8.191680 14.535316 15.057867 2.553850 5.033733 0.000000 10.477743 11.056769 3.971380 2.424130 12.599233 4.888901 4.712250 2.687448 9.067338 6.296034 3.453985 8.655618 8.278258 7.335397 6.871544 13.792730 2.170129 3.929205 2.186666 3.452770 1.093218 14.591315 11.320936 9.510009 8.869343 7.218768 6.351849 13.522687 14.488509 5.023097 2.549865 4.334962 0.000000 2.302785 3.221701 14.927436 14.866762 1.021178 7.922936 8.548006 14.246007 3.709393 6.500993 9.966774 4.393042 4.737048 5.783408 6.045622 2.173100 12.765896 10.793749 10.704945 12.186454 12.103153 2.919597 2.051467 4.067586 4.732901 6.498482 6.914279 3.007106 2.508091 10.413220 10.257583 12.906519 12.775515 0.000000 4.744628 4.633906 17.261107 17.115196 2.804201 10.221172 10.915187 16.547154 6.077410 8.825142 12.307693 6.869651 6.859402 8.217271 8.209688 2.203488 15.078429 13.171320 12.966286 14.548094 14.357709 1.105594 3.967160 6.565392 6.583979 8.944878 8.941832 3.113666 2.561203 12.814067 12.447977 15.281421 14.969927 2.813934 0.000000 4.442136 3.673084 16.613992 16.271400 2.790426 9.497705 10.333191 15.809840 5.571357 8.164460 11.661217 6.585959 6.035209 7.814976 7.359402 2.191516 14.366580 12.647642 12.159544 13.978844 13.532673 1.103618 3.421906 6.553821 5.583135 8.664820 7.940524 2.530273 3.107380 12.423827 11.543025 14.788793 14.050543 3.282637 1.791204 0.000000 5.569075 4.637846 18.104241 17.750943 3.456234 10.905297 11.755366 17.294309 6.826860 9.540685 13.105970 7.864104 7.309912 9.160468 8.693558 2.183042 15.840445 14.096999 13.604988 15.445414 14.991635 1.105005 4.412961 7.755729 6.776834 10.010737 9.258322 2.531305 2.516492 13.852531 12.966518 16.254910 15.500530 3.915000 1.786576 1.790197 0.000000 1.5597448 0.0566486 0.0550035 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 9759 LenP2D= 30895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.32D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 230 230 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1097.85395988753 -1097.88875777478 -0.034797887248 -1095.59326199155 2.295495783223 -1098.10977202364 -2.516510032086 -1098.25565606474 -0.145884041105 -1098.13131956178 0.124336502966 -1098.34281847352 -0.211498911742 -1098.36222828601 -0.019409812493 -1098.36385836939 -0.001630083378 -1098.36399973059 -0.000141361203 -1098.36401333573 -0.000013605139 -1098.36395344033 0.000059895397 -1098.36386270437 0.000090735966 -1098.36397328562 -0.000110581247 -1098.36397628266 -0.000002997043 -1098.36397680711 -0.000000524453 -1098.36397709018 -0.000000283071 -1098.36397714502 -0.000000054839 -1098.36397715009 -0.000000005065 -1098.36397715039 -0.000000000302 -1098.36397715052 -0.000000000128 -1098.36397715051 0.000000000008 -1098.36397715 22 1.094501111097e+03 -5.884650514620e+03 2.031937778245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. -3.20645519e+00 -5.77341375e-01 -4.41798403e-04 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005506481 -0.017056665 -0.000001020 0.023100390 0.059850829 -0.000029207 0.043249764 0.001244689 -0.087357148 0.043194320 0.001879248 0.087374810 -0.009263482 0.016284468 -0.000015789 -0.023086384 -0.046461441 0.000197416 0.026790750 0.044824925 -0.000167191 -0.071174863 -0.002293214 -0.000015413 -0.004369868 -0.003284729 -0.000004933 0.007999975 0.002428788 -0.000018073 -0.013414536 -0.001322903 -0.000007304 -0.002275308 0.000942126 0.000370072 -0.002277193 0.000953338 -0.000367936 0.008343834 0.000144300 -0.005012922 0.008332342 0.000150015 0.005016041 -0.004187001 -0.014685640 0.000008269 -0.009448428 0.000033476 -0.000001326 -0.006184242 0.000589566 -0.003838320 -0.006193669 0.000609875 0.003830239 0.011612466 -0.000437580 -0.009201344 0.011607880 -0.000374053 0.009207781 0.007280971 0.011529292 -0.000007226 -0.029239025 -0.055882204 0.000035022 -0.002140134 -0.000292728 -0.002006273 -0.002136749 -0.000281886 0.002008158 0.002700896 -0.000696568 -0.002162296 0.002699348 -0.000686225 0.002165377 0.001214207 0.001859505 0.004507830 0.001221552 0.001855818 -0.004512253 -0.001928560 0.000566572 -0.001523734 -0.001929342 0.000578365 0.001519364 -0.000208835 -0.000438929 0.002491119 -0.000207514 -0.000455065 -0.002487920 0.005466581 -0.000269212 0.000002280 -0.001084891 -0.000606790 0.001499762 -0.001088532 -0.000610548 -0.001492540 -0.007470241 -0.000188814 -0.000003370 0.087374810 0.018986056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.42155855318 -1098.42177675710 -0.000218203920 -1098.42177807519 -0.000001318083 -1098.42186211503 -0.000084039842 -1098.42183648105 0.000025633979 -1098.42186634954 -0.000029868485 -1098.42186474432 0.000001605218 -1098.42186655051 -0.000001806188 -1098.42186675826 -0.000000207758 -1098.42186675952 -0.000000001253 -1098.42186675958 -0.000000000062 -1098.42186675962 -0.000000000040 -1098.42186676 12 1.093413399817e+03 -5.827695194821e+03 2.004270492155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. (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 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 -18.835570 -18.797069 -18.796955 -18.771218 -14.207867 -14.056151 -14.054126 -14.051661 -10.072654 -9.999938 -9.978041 -9.963338 -9.957658 -9.952651 -9.940437 -9.940115 -9.935465 -9.932758 -9.931987 -9.931326 -9.930302 -9.925390 -9.908524 -1.105629 -1.035044 -0.963062 -0.956541 -0.950230 -0.879024 -0.823016 -0.804234 -0.762558 -0.726089 -0.709615 -0.708105 -0.703356 -0.668201 -0.629058 -0.597753 -0.583771 -0.581108 -0.565712 -0.551837 -0.534411 -0.520623 -0.498956 -0.480510 -0.465550 -0.461248 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0.419319 0.424399 0.425806 0.439444 0.460513 0.462655 0.480310 0.481377 0.488844 0.520963 0.521046 0.539394 0.542803 0.555048 0.562736 0.567764 0.588702 0.592194 0.592875 0.597843 0.608564 0.618087 0.622042 0.631680 0.632670 0.637963 0.651713 0.672485 0.680879 0.682645 0.706660 0.725894 0.728927 0.737145 0.763804 0.789007 0.803762 0.824306 0.829785 0.846211 0.864671 0.877723 0.880097 0.886411 0.900787 0.908110 0.923838 0.935476 0.944691 0.961673 0.965559 0.981765 1.018096 1.024875 1.027678 1.032636 1.043474 1.058526 1.067278 1.077846 1.087264 1.103197 1.158108 1.181496 1.198183 1.236023 1.277028 1.291346 1.313984 1.347429 1.358103 1.404304 1.443006 1.445390 1.479642 1.531125 1.551517 1.673083 1.707560 1.745569 22.239400 22.256991 22.347570 22.498137 22.509407 22.524822 22.546174 22.552492 22.597925 22.601267 22.603511 22.683832 22.688435 22.743487 22.749706 31.345139 31.453465 31.471503 31.578965 41.450302 41.500460 41.510433 41.557055 29.115310 29.116814 29.116972 29.117304 22.046839 22.045339 22.045660 22.045383 15.959797 15.957464 15.954768 15.954874 15.959482 15.954492 15.954288 15.954398 15.954337 15.954398 15.954106 15.954303 15.954648 15.954141 15.957324 2.494080 2.453142 2.745853 2.084446 2.817897 2.047134 1.597323 1.613108 1.826395 1.741571 1.647222 1.665737 1.658643 1.900362 1.875027 1.822178 1.561768 1.545732 1.622441 1.704751 1.658397 1.388353 1.779929 2.033556 1.701663 1.472731 1.729582 1.655548 1.594498 1.913772 1.660306 1.417539 1.378893 1.442710 1.288018 1.236333 1.245115 1.828674 1.333006 1.793802 1.166912 1.196442 1.767091 1.381023 2.000321 1.251825 1.389939 1.647706 1.628222 2.151920 1.596436 1.440162 2.382152 1.309523 2.304164 1.906655 2.587186 1.660770 1.978579 2.104463 2.253198 1.418015 1.400716 1.923774 2.155390 2.113246 2.482548 1.489837 2.654508 1.380048 1.676370 1.348645 1.361626 1.916818 2.010600 1.762560 1.652991 1.618332 1.439202 1.172000 1.583227 1.343460 1.500152 1.747054 1.038305 1.474986 1.985611 1.797136 2.282842 1.384022 1.372222 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3.874286 3.450635 3.060164 3.155199 3.974525 4.338667 4.654526 4.875159 5.351716 5.357255 57.411347 57.411416 57.394848 57.408809 57.409888 57.411758 57.406417 57.406718 57.393162 57.379662 57.393358 57.398404 57.398124 57.382718 57.382622 80.067334 80.073780 80.092616 80.040867 105.852003 105.845573 105.845520 105.838672 1.093413399817D+03 PT19198.300S Fri Oct 6 14:52:37 2017 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 O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.359435 -0.213652 -0.189732 -0.189731 -0.377161 -0.092850 -0.083297 0.036943 0.428035 0.356182 0.368605 -0.348241 -0.348008 -0.373377 -0.373423 -0.331735 0.350375 -0.364038 -0.364051 -0.337019 -0.337011 -0.655373 0.253120 0.256476 0.256462 0.243873 0.243876 0.215509 0.215498 0.253344 0.253352 0.286643 0.286644 0.330965 0.243909 0.243981 0.214344 0.00000 -14.05615 -14.05413 -14.05166 -10.07265 -9.99994 -9.97804 -9.96334 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31.34514 31.45347 31.47150 31.57897 41.45030 41.50046 41.51043 41.55705 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 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0.92750 0.84914 0.83684 0.07769 0.15871 0.17588 1.17425 0.81440 0.72743 0.67365 0.90852 0.89336 0.90543 0.19062 0.16928 0.18509 1.17454 0.81434 0.80105 0.13829 0.82921 0.81420 0.81773 0.08943 0.12274 0.11577 0.51108 0.23151 0.50429 0.18426 0.50901 0.21017 0.51082 0.23301 0.50889 0.23587 0.51394 0.26128 0.51042 0.22863 0.50786 0.20704 0.50644 0.20499 0.50621 0.20754 0.48922 0.18115 0.51006 0.28123 0.50872 0.25535 0.50829 0.26725 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 O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.330228 -0.260615 -0.211678 -0.210403 -0.363281 -0.099628 -0.117002 0.022083 0.375479 0.158527 0.175998 -0.378211 -0.295683 -0.262940 -0.330095 -0.346116 0.382541 -0.318381 -0.260468 -0.339296 -0.336755 -0.642040 0.282701 0.257417 0.311452 0.280826 0.256174 0.255233 0.224773 0.260949 0.285103 0.288574 0.286252 0.329628 0.208717 0.235932 0.224461 0.00000 -4.24386005e+00 -4.75036259e-01 -7.70422878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.7868 -1.2074 -1.9582 11.0294 -146.6714 -132.2695 -130.6692 6.3306 5.2152 3.9302 -10.1347 4.2672 5.8675 6.3306 5.2152 3.9302 -1093.4758 -75.6841 3.4382 13.3864 -18.6918 -83.4413 -2.8601 -30.5546 -4.0534 7.0464 -23784.8304 -765.0088 -532.2829 995.3242 127.2171 923.6794 -157.4537 105.8647 -159.1836 -3850.0977 -3734.0970 -193.4479 -104.9165 52.4328 307.8248 0 -1098.4218668 8.689E-9 1.807E-5 -7.5348943,3.1725554,4.3623389,4.7066434,3.8773758,2.9220159 C01 [X(C15H14N4O4)] -4.24386 -0.4750363 -0.7704229 @ 0.000020770 0.000003738 0.000064857 -0.000006086 0.000024772 0.000001894 0.000008124 -0.000021094 -0.000012884 -0.000000252 0.000015949 0.000011960 -0.000034087 -0.000034938 -0.000056555 -0.000013556 -0.000012819 -0.000012477 -0.000000057 0.000023352 0.000034173 -0.000025862 0.000002502 -0.000004184 -0.000058304 0.000037149 -0.000018335 0.000002472 0.000023606 0.000019923 -0.000018358 -0.000017850 -0.000032094 0.000030348 -0.000019619 -0.000015905 -0.000005375 -0.000012735 0.000020747 -0.000011559 -0.000010580 -0.000010054 0.000029773 -0.000013421 -0.000018736 0.000007007 0.000023583 0.000030653 0.000040108 -0.000003944 0.000003789 0.000003485 0.000001615 0.000009072 0.000015051 0.000003660 0.000007886 -0.000016248 -0.000006420 0.000001935 -0.000011048 0.000006451 -0.000003076 0.000016732 -0.000018616 0.000006573 0.000041166 -0.000037824 -0.000013949 -0.000006251 -0.000000583 0.000004966 -0.000002407 0.000010233 -0.000016025 -0.000000111 -0.000003677 0.000004010 -0.000005340 0.000002345 -0.000001114 -0.000010337 0.000013477 -0.000005083 0.000000412 0.000000463 -0.000008052 0.000007465 -0.000008186 0.000004829 0.000001448 0.000002242 -0.000004574 0.000005109 -0.000005666 0.000004603 -0.000004231 0.000004741 -0.000001217 -0.000001011 0.000001893 0.000007296 -0.000008222 0.000010208 -0.000004012 0.000003346 0.000009810 -0.000000027 0.000005886 0.000006184 -0.000000814 300.1848999999998 AuxInfo=1/0/N:22,16,18,19,14,15,20,21,12,13,11,10,17,9,23,5,7,6,8,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1,22.1/rA:37OO1O1O1NN2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s1;s6;s7;s9;s9;s10s12;s10s13;s5;s8;s11;s11;s17s18;s17s19;s16;s1s2s5;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000180133 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1848999999998 0 1 AuxInfo=1/0/N:22,16,18,19,14,15,20,21,12,13,11,10,17,9,23,5,7,6,8,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1,22.1/rA:37OO1O1O1NN2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s1;s6;s7;s9;s9;s10s12;s10s13;s5;s8;s11;s11;s17s18;s17s19;s16;s1s2s5;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28664.inp" -scrdir="/scratch/" chk=000180133-Freq.chk nprocshared=4 mem=3GB #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 000180133 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000145 0.000037 0.105114 0.028036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.625301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1631.5894610225 258 608 258 82 82 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 37 37 37 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 0 300.1848999999998 AuxInfo=1/0/N:22,16,18,19,14,15,20,21,12,13,11,10,17,9,23,5,7,6,8,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1,22.1/rA:37OO1O1O1NN2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s1;s6;s7;s9;s9;s10s12;s10s13;s5;s8;s11;s11;s17s18;s17s19;s16;s1s2s5;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398902 0.000000 12.747220 13.892692 0.000000 12.593999 13.362028 2.282422 0.000000 2.253756 2.351213 14.992126 14.775228 0.000000 5.642949 6.612548 7.281642 6.951478 7.831665 0.000000 6.349585 7.636146 6.397727 6.440388 8.595110 1.313121 0.000000 12.013222 12.992055 1.292871 1.292869 14.235569 6.425997 5.709379 0.000000 1.411052 2.972918 11.387315 11.187409 3.611562 4.236025 4.995252 10.624886 0.000000 4.222358 5.331611 8.621357 8.371737 6.422065 1.422024 2.305890 7.816905 2.817966 0.000000 7.747942 8.899700 5.021558 5.019328 9.983720 2.302115 1.432139 4.281441 6.373736 3.600703 0.000000 2.363446 4.365833 10.541180 10.597276 4.585026 3.780379 4.190929 9.900097 1.422582 2.444001 5.621509 0.000000 2.518034 2.895504 10.998628 10.529024 4.372512 3.717575 4.768993 10.112079 1.417947 2.466525 6.006397 2.474663 0.000000 3.667824 5.367608 9.145319 9.218407 5.918653 2.529371 2.795745 8.503505 2.443993 1.428146 4.227583 1.398694 2.857529 0.000000 3.760812 4.259843 9.651984 9.125346 5.754578 2.402950 3.577714 8.732963 2.424172 1.420682 4.704478 2.819663 1.407424 2.460710 0.000000 3.673401 2.930428 16.343101 16.026512 1.473523 9.119564 9.957883 15.543871 4.964186 7.732518 11.323394 6.029378 5.514995 7.336093 6.921843 0.000000 10.536689 11.561604 2.379951 2.379664 12.762970 4.969971 4.229078 1.480753 9.151567 6.349049 2.800689 8.419961 8.673265 7.023843 7.307641 14.080267 0.000000 8.666177 10.042850 4.177711 4.800838 10.919802 3.574756 2.407710 3.773848 7.350927 4.713588 1.421750 6.400712 7.175753 5.016409 5.951842 12.311039 2.421744 0.000000 8.423151 9.234322 4.808147 4.177761 10.597596 2.782058 2.535337 3.778570 7.014359 4.204060 1.426642 6.503243 6.372431 5.162902 4.977790 11.854650 2.428967 2.466544 0.000000 10.038550 11.327536 2.773150 3.651822 12.290544 4.753966 3.715965 2.492403 8.704141 6.001993 2.454688 7.794236 8.440546 6.404257 7.156903 13.667914 1.413136 1.405397 2.848319 0.000000 9.823969 10.609734 3.656212 2.776182 11.999580 4.181468 3.793467 2.496592 8.415721 5.603266 2.448905 7.874028 7.761180 6.514791 6.360966 13.252302 1.416947 2.836630 1.402151 2.476791 0.000000 4.551979 3.909914 17.094349 16.806670 2.511382 9.934149 10.739524 16.312562 5.827128 8.556686 12.103778 6.809474 6.408237 8.116235 7.785241 1.542702 14.852522 13.061562 12.654020 14.418421 14.044486 0.000000 1.440517 1.251787 13.865114 13.539430 1.369166 6.629449 7.492435 13.054617 2.521372 5.247297 8.843718 3.737733 3.052106 4.949582 4.452602 2.490790 11.592655 9.864999 9.365716 11.207600 10.764348 3.501105 0.000000 2.519433 4.832173 11.097789 11.337644 4.497816 4.698544 4.897911 10.556183 2.169320 3.448232 6.320596 1.094066 3.450417 2.179461 3.913139 5.970270 9.086249 6.921052 7.332010 8.326437 8.667706 6.676277 3.957945 0.000000 2.802438 2.199174 11.821127 11.193546 4.150470 4.585790 5.728395 10.872264 2.182750 3.459073 6.887498 3.460971 1.089854 3.947305 2.183029 5.064108 9.465320 8.121025 7.098173 9.339565 8.456609 5.977776 2.782450 4.343959 0.000000 4.541800 6.407059 8.559778 8.884560 6.757187 2.782758 2.508097 8.047901 3.445851 2.178763 3.875973 2.178623 3.950939 1.093644 3.445258 8.206661 6.588889 4.382386 5.036709 5.787703 6.294469 8.943049 5.897141 2.539301 5.040769 0.000000 4.680873 4.728087 9.477617 8.701640 6.511714 2.566696 3.872026 8.457748 3.426297 2.163990 4.734843 3.914023 2.177524 3.441750 1.094748 7.555969 7.099891 6.094991 4.684482 7.163534 5.998598 8.418418 5.161094 5.007707 2.529825 4.332283 0.000000 3.928767 2.472611 16.285594 15.818453 2.079522 9.009027 9.957316 15.418966 5.040599 7.674295 11.271460 6.267906 5.307856 7.479101 6.699227 1.102854 13.975724 12.349071 11.676314 13.670590 13.059221 2.186645 2.537820 6.392833 4.665257 8.431796 7.194669 0.000000 4.284601 3.751589 16.964465 16.700307 2.108040 9.784183 10.578725 16.191408 5.610664 8.389577 11.957047 6.586483 6.238623 7.918884 7.634307 1.106518 14.724002 12.905452 12.529108 14.272265 13.927259 2.189116 3.242794 6.429565 5.829608 8.742220 8.294015 1.783849 0.000000 8.395093 9.991866 4.859637 5.784338 10.637399 3.870369 2.567035 4.672166 7.161327 4.753870 2.165370 6.056364 7.200108 4.735056 6.107693 12.067316 3.427526 1.094172 3.445544 2.183935 3.930267 12.791460 9.679094 6.420103 8.212927 3.915170 6.436136 12.200757 12.620610 0.000000 7.955705 8.519813 5.789399 4.857072 10.055627 2.484278 2.780053 4.674818 6.548759 3.831171 2.174256 6.251774 5.728414 5.010403 4.321697 11.242991 3.433597 3.447360 1.093439 3.941358 2.181696 12.057288 8.771871 7.182699 6.341052 5.119373 3.845301 10.982937 11.942811 4.330606 0.000000 10.821312 12.233596 2.426251 3.972360 13.074208 5.727085 4.597961 2.688546 9.525667 6.903759 3.457770 8.521835 9.364014 7.156836 8.121683 14.478513 2.170312 2.190870 3.940497 1.092690 3.455580 15.209557 12.043798 8.953805 10.298027 6.427616 8.191680 14.535316 15.057867 2.553850 5.033733 0.000000 10.477743 11.056769 3.971379 2.424130 12.599233 4.888901 4.712250 2.687449 9.067338 6.296035 3.453985 8.655618 8.278258 7.335397 6.871545 13.792730 2.170129 3.929205 2.186666 3.452770 1.093217 14.591315 11.320936 9.510009 8.869343 7.218768 6.351849 13.522687 14.488509 5.023097 2.549865 4.334962 0.000000 2.302785 3.221702 14.927436 14.866763 1.021178 7.922937 8.548007 14.246007 3.709393 6.500994 9.966774 4.393043 4.737049 5.783409 6.045622 2.173100 12.765896 10.793749 10.704945 12.186454 12.103154 2.919597 2.051467 4.067586 4.732901 6.498483 6.914280 3.007107 2.508090 10.413220 10.257583 12.906520 12.775515 0.000000 4.744629 4.633906 17.261107 17.115197 2.804201 10.221172 10.915188 16.547154 6.077410 8.825142 12.307693 6.869651 6.859402 8.217271 8.209688 2.203488 15.078429 13.171320 12.966286 14.548094 14.357710 1.105593 3.967160 6.565392 6.583979 8.944878 8.941832 3.113666 2.561203 12.814068 12.447977 15.281421 14.969928 2.813934 0.000000 4.442137 3.673085 16.613992 16.271401 2.790426 9.497706 10.333191 15.809840 5.571358 8.164460 11.661218 6.585959 6.035210 7.814977 7.359403 2.191516 14.366580 12.647642 12.159544 13.978844 13.532674 1.103618 3.421906 6.553822 5.583135 8.664820 7.940524 2.530274 3.107380 12.423827 11.543026 14.788794 14.050543 3.282638 1.791204 0.000000 5.569075 4.637847 18.104241 17.750944 3.456234 10.905298 11.755367 17.294309 6.826860 9.540685 13.105970 7.864105 7.309913 9.160468 8.693558 2.183043 15.840446 14.096999 13.604988 15.445413 14.991635 1.105005 4.412961 7.755729 6.776834 10.010737 9.258322 2.531305 2.516492 13.852532 12.966518 16.254910 15.500531 3.915000 1.786576 1.790197 0.000000 C15H14N4O4 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 0 300.1848999999998 AuxInfo=1/0/N:22,16,18,19,14,15,20,21,12,13,11,10,17,9,23,5,7,6,8,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1,22.1/rA:37OO1O1O1NN2N2NC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s3s4;s1;s6;s7;s9;s9;s10s12;s10s13;s5;s8;s11;s11;s17s18;s17s19;s16;s1s2s5;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5597449 0.0566486 0.0550035 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= 13861 NPrTT= 72156 LenC2= 9759 LenP2D= 30895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.32D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1097.90341440290 -1097.93943893103 -0.036024528128 -1095.35004412745 2.589394803576 -1098.12195957326 -2.771915445810 -1098.30156195167 -0.179602378411 -1098.09806132343 0.203500628244 -1098.35048075489 -0.252419431457 -1098.37352356388 -0.023042808990 -1098.41514531680 -0.041621752924 -1098.42103309392 -0.005887777119 -1098.42164540909 -0.000612315167 -1098.42176185806 -0.000116448978 -1098.42177071084 -0.000008852781 -1098.42181689535 -0.000046184502 -1098.42178885915 0.000028036201 -1098.42182652940 -0.000037670258 -1098.42182519056 0.000001338843 -1098.42182601899 -0.000000828426 -1098.42182773405 -0.000001715061 -1098.42182782400 -0.000000089948 -1098.42182782646 -0.000000002462 -1098.42182782694 -0.000000000480 -1098.42182782700 -0.000000000061 -1098.42182783 23 1.093413514613e+03 -5.827695489210e+03 2.004270685747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.12D+03 5.14D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 6.97D+02 6.72D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.67D+00 1.36D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.37D-03 4.23D-03. 94 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.64D-07 8.32D-05. 26 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 7.23D-11 1.70D-06. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.22D-14 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 566 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 624.607 2.874 195.213 -7.771 0.315 89.656 1178.260 -14.016 501.466 -26.531 0.107 132.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3071S Fri Oct 6 15:05:42 2017 -18.83556 -18.79707 -18.79695 -18.77122 -14.20787 -14.05615 -14.05413 -14.05166 -10.07265 -9.99994 -9.97804 -9.96334 -9.95765 -9.95265 -9.94044 -9.94011 -9.93547 -9.93276 -9.93198 -9.93133 -9.93030 -9.92539 -9.90852 -1.10563 -1.03504 -0.96306 -0.95654 -0.95023 -0.87902 -0.82302 -0.80423 -0.76256 -0.72609 -0.70961 -0.70810 -0.70336 -0.66820 -0.62906 -0.59775 -0.58377 -0.58111 -0.56571 -0.55184 -0.53441 -0.52062 -0.49896 -0.48051 -0.46555 -0.46125 -0.45348 -0.44017 -0.43196 -0.42644 -0.42153 -0.41764 -0.41083 -0.40770 -0.40442 -0.39968 -0.39748 -0.39492 -0.38181 -0.37469 -0.36008 -0.35100 -0.34376 -0.34173 -0.33628 -0.32993 -0.32783 -0.32037 -0.30721 -0.26711 -0.26414 -0.25657 -0.25411 -0.25280 -0.25158 -0.24472 -0.23524 -0.21817 -0.19593 -0.14747 -0.11656 -0.06522 -0.05964 -0.04639 -0.02683 -0.00933 0.03470 0.05027 0.05887 0.08249 0.08266 0.08666 0.08975 0.09234 0.10244 0.12128 0.12678 0.13592 0.13868 0.14003 0.14310 0.14543 0.14611 0.14963 0.15395 0.15681 0.16398 0.16791 0.17581 0.18233 0.18537 0.20073 0.20871 0.21187 0.22016 0.22687 0.23514 0.24403 0.25151 0.25614 0.26125 0.26522 0.26975 0.27703 0.28520 0.28972 0.30315 0.30630 0.31004 0.31155 0.31517 0.31671 0.32024 0.32803 0.33254 0.33329 0.33673 0.34448 0.34617 0.35549 0.36185 0.36521 0.37013 0.38406 0.38547 0.38721 0.39385 0.39797 0.40203 0.40330 0.41000 0.41723 0.41931 0.42438 0.42580 0.43946 0.46052 0.46266 0.48030 0.48140 0.48886 0.52094 0.52108 0.53941 0.54280 0.55507 0.56274 0.56776 0.58869 0.59221 0.59288 0.59785 0.60858 0.61810 0.62204 0.63169 0.63266 0.63797 0.65173 0.67249 0.68088 0.68264 0.70665 0.72589 0.72892 0.73713 0.76375 0.78902 0.80375 0.82430 0.82977 0.84621 0.86467 0.87773 0.88010 0.88642 0.90076 0.90808 0.92383 0.93545 0.94471 0.96165 0.96556 0.98178 1.01815 1.02487 1.02770 1.03258 1.04344 1.05853 1.06728 1.07785 1.08727 1.10321 1.15811 1.18149 1.19817 1.23599 1.27702 1.29134 1.31399 1.34742 1.35811 1.40429 1.44299 1.44537 1.47966 1.53114 1.55152 1.67311 1.70757 1.74558 22.23940 22.25699 22.34758 22.49815 22.50941 22.52482 22.54617 22.55249 22.59793 22.60128 22.60351 22.68383 22.68844 22.74349 22.74971 31.34514 31.45346 31.47151 31.57897 41.45030 41.50047 41.51043 41.55706 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 O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.330266 -0.260685 -0.211684 -0.210414 -0.363310 -0.099630 -0.116989 0.022080 0.375475 0.158515 0.175933 -0.378221 -0.295709 -0.262940 -0.330033 -0.346254 0.382576 -0.318355 -0.260401 -0.339309 -0.336739 -0.641907 0.282857 0.257419 0.311443 0.280807 0.256166 0.255284 0.224798 0.260948 0.285073 0.288572 0.286239 0.329634 0.208688 0.235900 0.224440 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 O O O O N N N N C C C C C C C C C C C C C C C -0.330266 -0.260685 -0.211684 -0.210414 -0.033675 -0.099630 -0.116989 0.022080 0.375475 0.158515 0.175933 -0.120803 0.015734 0.017867 -0.073867 0.133828 0.382576 -0.057407 0.024672 -0.050738 -0.050500 0.027121 0.282857 0.00000 4.18245275e+00 1.15438926e+00 -3.28285860e-02 6.24607237e+02 2.87371821e+00 1.95212989e+02 -7.77055237e+00 3.15169086e-01 8.96559182e+01 -6.1079 -4.0570 -0.0013 0.0006 0.0013 2.4186 15.4241 17.4497 24.4139 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2249 17.4233 24.4094 34.7358 39.3969 43.4395 66.9368 77.4911 102.3260 119.8214 142.8326 168.0388 185.5011 208.1509 220.4048 265.4910 304.2207 315.5037 319.8349 345.1339 381.2032 401.2067 413.2005 423.7252 444.9634 488.5375 495.9693 531.6294 542.0865 573.4439 596.9772 611.6090 624.0890 664.2064 666.9917 680.8655 682.7304 730.8387 750.0650 752.6813 775.2569 799.5603 827.7114 837.8412 851.1290 867.0133 882.0312 884.9118 899.5363 936.8687 985.0335 990.7606 994.5562 995.1702 995.7362 1008.7699 1071.8642 1089.8527 1099.5516 1101.8163 1109.3497 1131.2276 1148.0764 1148.3135 1168.4208 1183.2344 1212.5317 1216.6165 1245.7351 1283.9750 1287.6011 1290.4071 1339.3679 1358.0574 1359.3097 1378.7290 1393.0369 1406.5424 1423.4740 1434.2650 1461.1382 1467.8249 1471.9443 1474.7434 1482.8541 1490.4237 1562.5968 1582.9273 1600.1174 1610.7727 1702.8700 2986.5788 3004.1301 3072.0923 3090.0591 3101.4016 3157.2667 3160.1812 3163.7850 3167.7543 3178.2036 3185.6308 3189.6903 3211.1202 3564.5224 4.3353 4.6567 3.9696 7.0500 5.3684 5.6514 7.1160 5.6261 4.6993 4.5003 8.0305 8.8729 3.0978 9.6221 1.8371 3.1262 7.3866 3.4443 7.3530 5.8369 5.2934 4.1675 3.0213 3.4789 4.0077 8.9864 3.0767 5.8376 2.8300 7.1056 1.2006 6.3488 7.2206 7.3011 4.5601 7.6414 7.9058 4.1499 3.8576 4.4146 3.7557 2.0253 6.0286 1.2762 1.2444 1.5424 2.3619 1.6677 6.8400 3.4394 1.3270 1.3393 2.8133 1.3509 2.6803 1.3438 3.4339 3.3966 1.3807 1.7737 1.4158 2.1480 1.5112 1.7105 2.2682 1.7829 5.8764 2.8439 3.9644 1.3130 1.1672 1.3301 7.9594 1.2875 8.6389 6.2505 1.2157 9.6594 4.3015 4.3344 2.3214 1.1813 1.0707 1.8707 1.0729 1.8438 7.4026 7.7705 6.7503 6.5534 9.9901 1.0359 1.0657 1.0987 1.0980 1.1021 1.0884 1.0910 1.0896 1.0883 1.0970 1.0963 1.0966 1.0949 1.0772 0.0006 0.0008 0.0014 0.0050 0.0049 0.0063 0.0188 0.0199 0.0290 0.0381 0.0965 0.1476 0.0628 0.2456 0.0526 0.1298 0.4028 0.2020 0.4432 0.4096 0.4532 0.3952 0.3039 0.3680 0.4675 1.2637 0.4459 0.9721 0.4900 1.3767 0.2521 1.3992 1.6570 1.8978 1.1953 2.0871 2.1712 1.3060 1.2787 1.4735 1.3299 0.7629 2.4335 0.5278 0.5311 0.6831 1.0826 0.7694 3.2609 1.7786 0.7586 0.7746 1.6395 0.7882 1.5658 0.8057 2.3245 2.3770 0.9835 1.2687 1.0266 1.6195 1.1736 1.3289 1.8245 1.4707 5.0903 2.4801 3.6248 1.2753 1.1401 1.3049 8.4126 1.3991 9.4047 7.0004 1.3899 11.2592 5.1354 5.2534 2.9199 1.4995 1.3668 2.3971 1.3900 2.4132 10.6494 11.4715 10.1831 10.0181 17.0680 5.4441 5.6668 6.1095 6.1773 6.2460 6.3924 6.4194 6.4261 6.4341 6.5286 6.5551 6.5732 6.6516 8.0643 0.3518 0.8226 0.0264 2.8025 0.7073 4.0181 0.0512 0.1006 1.3486 2.0726 0.2913 4.7118 3.3524 1.1911 1.5228 2.4724 2.5139 18.5845 0.2122 8.0940 0.6194 2.2671 0.0367 0.0689 8.8866 8.6335 0.0696 12.0866 17.6039 11.1318 129.3942 17.0386 3.7279 2.9561 29.9375 10.1955 19.1937 2.7412 35.9135 0.3140 17.5895 8.3677 13.5035 2.3386 0.8143 38.5387 88.6623 115.5568 0.1641 366.8688 0.0014 0.7034 0.9725 0.2023 23.7203 0.0189 186.4741 77.6589 2.7674 141.9379 80.4143 1089.1451 256.2726 61.2150 639.4997 158.6426 494.5709 221.1021 76.8794 18.1873 46.9955 0.0948 266.7482 0.9086 112.8653 20.4527 20.3276 6.6061 53.0388 20.1679 28.4768 207.9698 18.5487 211.9880 22.1377 235.7458 80.2714 33.6870 129.9473 146.7247 250.5904 30.0613 53.2301 8.8017 37.8968 35.6749 4.1085 2.8700 2.0719 1.4587 9.1170 0.1737 0.4374 4.1731 57.3217 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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