Gaussian 09 GINC-KIMIK2023 CBGUSER 000016261 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.20469999999983 0 1 AuxInfo=1/0/N:21,19,20,15,16,17,18,11,12,13,14,10,6,7,8,9,5,4,1,2,3/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.2/rA:36NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s4s5;s6;s6;s7;s7;s11;s12;s13;s14;s15s16;s17s18;s10;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14024.inp" -scrdir="/scratch/" chk=000016261.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000016261 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 6 8 22 7 9 23 8 9 9 10 8 10 11 12 13 14 21 15 24 16 25 17 26 18 27 19 28 19 29 20 30 20 31 32 33 34 35 36 1.4105 1.4083 1.0156 1.4074 1.4119 1.0156 1.3444 1.3428 1.3428 1.3427 1.3445 1.3428 1.3949 1.395 1.3964 1.3964 1.4909 1.395 1.0869 1.3949 1.0847 1.3949 1.0871 1.3949 1.0849 1.3947 1.0862 1.3949 1.0862 1.3947 1.0861 1.3948 1.0862 1.0861 1.0861 1.0946 1.0944 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 9 8 9 8 1 1 11 2 2 13 1 1 3 2 2 3 4 4 5 6 6 15 6 6 16 7 7 17 7 7 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 10 10 10 34 34 35 1 1 1 2 2 2 3 4 5 6 6 6 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 22 22 9 23 23 9 10 10 11 12 12 13 14 14 3 5 5 3 4 4 5 21 21 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 19 29 29 20 30 30 20 31 31 16 32 32 18 33 33 34 35 36 35 36 36 132.6259 114.332 112.5928 132.5844 114.4726 112.4844 113.5076 113.3697 113.5002 120.0091 119.9913 119.9996 120.1146 120.1003 119.7851 116.8319 116.8096 126.3584 116.6904 116.6813 126.6282 126.6358 116.6799 116.6842 119.9987 120.7227 119.2785 119.9916 122.4505 117.4909 120.1108 120.6355 119.2537 120.1021 122.3785 117.4513 120.0016 119.9986 119.9998 120.006 120.014 119.977 119.9931 120.0085 119.9984 120.0003 120.0147 119.9819 120.0025 120.0025 119.9948 120.0085 120.0028 119.9886 110.8614 110.7652 109.7238 108.0345 108.681 108.7115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 22 22 6 6 22 22 9 9 23 23 7 7 23 23 9 9 8 8 10 10 9 9 10 10 8 8 1 1 12 12 1 1 11 11 2 2 14 14 2 2 13 13 4 4 4 5 5 5 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 8 8 9 9 9 9 10 10 8 8 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 12 11 12 3 5 3 5 13 14 13 14 3 4 3 4 1 5 2 4 2 3 5 21 1 3 4 21 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 34 35 36 34 35 36 19 28 19 28 19 29 19 29 20 30 20 30 20 31 20 31 16 32 16 32 15 32 15 32 18 33 18 33 17 33 17 33 -150.0452 29.967 21.5336 -158.4542 0.1471 -179.9485 -171.5428 8.3616 -150.0598 29.9662 21.4276 -158.5464 -0.0286 -179.9513 -171.6443 8.433 179.9174 0.0233 -179.9326 -0.0186 179.9243 0.0103 -0.005 -179.9187 -179.9131 -0.019 0.009 179.9227 -179.9667 0.0633 0.0211 -179.9489 179.9766 3.029 -0.0112 -176.9587 -179.9695 0.0704 0.0047 -179.9554 179.9737 3.0519 -0.0005 -176.9222 151.5971 31.6749 -88.3524 -28.3253 -148.2476 91.7251 -0.0199 179.9695 179.9505 -0.0601 0.0001 -179.3698 177.0966 -2.2733 -0.0016 179.9719 179.9591 -0.0675 -0.0068 -179.3694 177.0638 -2.2988 0.0088 179.8595 -179.9806 -0.1298 0.0011 -179.8497 179.3712 -0.4795 -0.0057 179.8559 -179.9792 -0.1175 0.0099 -179.8518 179.3727 -0.489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10763 LenP2D= 34415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.70D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00501 0.00881 0.01510 0.01559 0.01566 0.01575 0.01662 0.01970 0.02000 0.02046 0.02061 0.02119 0.02146 0.02147 0.02151 0.02153 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02163 0.02239 0.02409 0.02437 0.02447 0.03236 0.04826 0.07301 0.07571 0.14761 0.15679 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16019 0.16055 0.16097 0.21827 0.21938 0.22000 0.22000 0.22023 0.22645 0.23358 0.23483 0.24189 0.24988 0.24994 0.24999 0.25010 0.25192 0.26574 0.33549 0.34285 0.34301 0.34347 0.34902 0.35155 0.35179 0.35237 0.35257 0.35258 0.35265 0.35269 0.35354 0.35423 0.38317 0.42134 0.42170 0.42212 0.42414 0.43496 0.44019 0.44234 0.45048 0.45085 0.45738 0.46221 0.46399 0.46436 0.46468 0.46471 0.46494 0.47357 0.49908 0.51624 0.52509 0.56409 0.56557 0.56596 0.64474 RFO step: Lambda=-1.56334302D-07. 1 2 3 0.00101258 0.00000105 0.00000000 0.00000246 0.00000243 0.00000243 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 D81 D82 2.68295 2.60812 1.93579 2.68302 2.60817 1.93578 2.58583 2.58619 2.61407 2.58204 2.61479 2.58175 2.68891 2.68365 2.68885 2.68361 2.84494 2.66230 2.07411 2.66715 2.06051 2.66234 2.07410 2.66715 2.06054 2.67375 2.07037 2.67144 2.07120 2.67373 2.07037 2.67145 2.07119 2.06926 2.06926 2.08054 2.08101 2.09107 2.30175 2.03718 1.94422 2.30159 2.03724 1.94433 1.99168 2.01016 2.00987 2.03920 2.15887 2.08472 2.03932 2.15871 2.08475 2.11645 1.97683 2.18985 2.11610 1.97725 2.18981 2.17441 2.05394 2.05467 2.10117 2.08975 2.09226 2.08543 2.08403 2.11367 2.10114 2.08975 2.09229 2.08546 2.08407 2.11360 2.10041 2.08494 2.09783 2.11581 2.07476 2.09258 2.10041 2.08494 2.09783 2.11576 2.07482 2.09258 2.07880 2.10091 2.10347 2.07883 2.10089 2.10345 1.92546 1.92679 1.91646 1.93150 1.88267 1.87987 -2.95429 0.21785 0.19662 -2.91443 0.07710 -3.07564 -3.07342 0.05701 -2.94966 0.22258 0.20096 -2.90999 0.07579 -3.07345 -3.07447 0.05948 -3.13580 0.01838 -3.13644 0.01377 3.12257 -0.02705 0.00981 3.13145 3.12010 -0.03320 0.01765 -3.10398 -3.11643 0.02935 -0.00402 -3.14142 3.11546 -0.01490 0.00517 -3.12519 -3.11639 0.02958 -0.00409 -3.14130 3.11559 -0.01474 0.00540 -3.12493 2.68239 0.54207 -1.52804 -0.47776 -2.61807 1.59500 -0.00141 -3.14048 3.13599 -0.00308 -0.00096 -3.13479 3.12921 -0.00462 -0.00153 -3.14051 3.13567 -0.00331 -0.00117 -3.13479 3.12897 -0.00466 0.00559 -3.14044 -3.13854 -0.00138 -0.00443 -3.14158 3.12932 -0.00783 0.00575 -3.14037 -3.13848 -0.00141 -0.00441 -3.14148 3.12913 -0.00793 0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00012 0.00012 -0.00012 -0.00001 -0.00012 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00003 0.00001 0.00006 -0.00002 0.00001 0.00006 0.00004 -0.00019 0.00002 -0.00018 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 0.00008 0.00003 0.00005 -0.00001 0.00007 0.00003 0.00004 -0.00001 0.00000 0.00002 0.00009 0.00001 0.00000 0.00002 0.00009 0.00001 0.00003 0.00003 0.00004 0.00004 0.00000 -0.00012 0.00002 0.00007 -0.00011 0.00003 0.00004 -0.00013 0.00008 0.00008 0.00006 -0.00005 -0.00001 0.00006 -0.00003 -0.00003 0.00004 -0.00010 0.00006 0.00005 -0.00011 0.00007 -0.00014 0.00006 0.00008 0.00001 0.00005 -0.00006 0.00004 0.00013 -0.00017 0.00002 0.00004 -0.00006 0.00005 0.00013 -0.00018 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00005 -0.00006 0.00004 -0.00006 0.00007 0.00007 0.00129 0.00119 0.00080 0.00070 -0.00071 -0.00079 -0.00024 -0.00032 0.00127 0.00116 0.00075 0.00064 -0.00082 -0.00084 -0.00032 -0.00035 -0.00022 -0.00013 -0.00027 -0.00024 0.00038 0.00035 -0.00010 -0.00019 0.00043 0.00035 -0.00022 -0.00013 -0.00001 -0.00015 0.00008 -0.00005 0.00017 0.00004 0.00006 -0.00006 -0.00002 -0.00015 0.00008 -0.00005 0.00018 0.00005 0.00006 -0.00006 -0.00002 0.00013 0.00005 -0.00011 0.00004 -0.00003 -0.00016 -0.00009 -0.00002 0.00004 -0.00013 -0.00017 0.00000 -0.00004 -0.00016 -0.00009 -0.00003 0.00004 -0.00013 -0.00017 0.00000 -0.00004 0.00009 0.00016 0.00003 0.00009 0.00005 -0.00002 0.00009 0.00002 0.00009 0.00016 0.00002 0.00009 0.00005 -0.00001 0.00009 0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00022 0.00023 -0.00013 -0.00003 -0.00014 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00011 -0.00003 -0.00002 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00005 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 0.00000 -0.00002 0.00007 -0.00005 0.00005 0.00005 -0.00010 -0.00016 0.00002 0.00001 -0.00015 0.00014 0.00002 -0.00017 0.00018 0.00000 -0.00011 0.00005 0.00006 -0.00007 0.00003 0.00004 0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00005 -0.00007 0.00012 0.00000 0.00002 -0.00001 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-0.00003 0.00017 0.00022 0.00024 -0.00018 -0.00002 -0.00045 -0.00007 -0.00004 0.00014 0.00017 0.00025 -0.00017 0.00003 -0.00039 0.00075 0.00080 0.00085 -0.00004 0.00000 0.00005 -0.00013 -0.00004 -0.00018 -0.00008 -0.00018 -0.00006 0.00026 0.00038 -0.00014 -0.00004 -0.00017 -0.00006 -0.00020 -0.00008 0.00022 0.00034 -0.00006 0.00017 -0.00016 0.00008 0.00022 -0.00002 0.00010 -0.00014 -0.00003 0.00019 -0.00014 0.00008 0.00020 -0.00001 0.00008 -0.00013 2.68302 2.60804 1.93579 2.68306 2.60813 1.93578 2.58611 2.58645 2.61375 2.58203 2.61447 2.58172 2.68889 2.68362 2.68884 2.68361 2.84478 2.66234 2.07411 2.66716 2.06052 2.66237 2.07410 2.66717 2.06054 2.67373 2.07038 2.67148 2.07120 2.67372 2.07039 2.67149 2.07120 2.06926 2.06927 2.08054 2.08103 2.09107 2.30162 2.03728 1.94425 2.30154 2.03734 1.94429 1.99139 2.01026 2.00996 2.03911 2.15896 2.08472 2.03921 2.15885 2.08473 2.11637 1.97678 2.18997 2.11608 1.97716 2.18992 2.17431 2.05395 2.05475 2.10117 2.08982 2.09218 2.08543 2.08410 2.11361 2.10116 2.08980 2.09222 2.08546 2.08412 2.11355 2.10043 2.08485 2.09790 2.11584 2.07470 2.09261 2.10044 2.08484 2.09790 2.11580 2.07475 2.09261 2.07876 2.10093 2.10349 2.07877 2.10092 2.10348 1.92542 1.92668 1.91659 1.93154 1.88270 1.87982 -2.95321 0.21866 0.19757 -2.91374 0.07657 -3.07582 -3.07384 0.05695 -2.94855 0.22348 0.20167 -2.90950 0.07530 -3.07412 -3.07456 0.05921 -3.13582 0.01796 -3.13705 0.01337 3.12334 -0.02647 0.00986 3.13065 3.12069 -0.03224 0.01690 -3.10388 -3.11651 0.02932 -0.00385 -3.14120 3.11571 -0.01508 0.00515 -3.12564 -3.11646 0.02954 -0.00394 -3.14113 3.11584 -0.01491 0.00542 -3.12532 2.68315 0.54287 -1.52719 -0.47780 -2.61807 1.59505 -0.00154 -3.14052 3.13581 -0.00317 -0.00113 -3.13484 3.12946 -0.00425 -0.00168 -3.14055 3.13550 -0.00337 -0.00137 -3.13488 3.12919 -0.00432 0.00553 -3.14026 -3.13869 -0.00130 -0.00421 3.14159 3.12942 -0.00797 0.00572 -3.14019 -3.13861 -0.00133 -0.00421 -3.14149 3.12922 -0.00806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.004478 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.146068e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 6 8 22 7 9 23 8 9 9 10 8 10 11 12 13 14 21 15 24 16 25 17 26 18 27 19 28 19 29 20 30 20 31 32 33 34 35 36 1.4198 1.3802 1.0244 1.4198 1.3802 1.0244 1.3684 1.3686 1.3833 1.3664 1.3837 1.3662 1.4229 1.4201 1.4229 1.4201 1.5055 1.4088 1.0976 1.4114 1.0904 1.4088 1.0976 1.4114 1.0904 1.4149 1.0956 1.4137 1.096 1.4149 1.0956 1.4137 1.096 1.095 1.095 1.101 1.1012 1.1065 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 7 7 9 8 9 8 1 1 11 2 2 13 1 1 3 2 2 3 4 4 5 6 6 15 6 6 16 7 7 17 7 7 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 10 10 10 34 34 35 1 1 1 2 2 2 3 4 5 6 6 6 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 22 22 9 23 23 9 10 10 11 12 12 13 14 14 3 5 5 3 4 4 5 21 21 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 19 29 29 20 30 30 20 31 31 16 32 32 18 33 33 34 35 36 35 36 36 131.8805 116.7219 111.3958 131.8712 116.7254 111.4017 114.1148 115.1736 115.1573 116.8378 123.694 119.4455 116.8445 123.685 119.4475 121.2634 113.2639 125.4693 121.2436 113.2879 125.4669 124.5846 117.6818 117.7242 120.3883 119.7339 119.8774 119.4864 119.406 121.1043 120.3863 119.7338 119.8795 119.4878 119.4086 121.1004 120.3448 119.4582 120.1969 121.2272 118.8753 119.896 120.3448 119.4584 120.1966 121.2241 118.8786 119.8958 119.1066 120.3731 120.5199 119.1083 120.3723 120.5189 110.3207 110.3968 109.8049 110.6668 107.8692 107.7085 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 22 22 6 6 22 22 9 9 23 23 7 7 23 23 9 9 8 8 10 10 9 9 10 10 8 8 1 1 12 12 1 1 11 11 2 2 14 14 2 2 13 13 4 4 4 5 5 5 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 8 8 9 9 9 9 10 10 8 8 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 11 12 11 12 3 5 3 5 13 14 13 14 3 4 3 4 1 5 2 4 2 3 5 21 1 3 4 21 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 34 35 36 34 35 36 19 28 19 28 19 29 19 29 20 30 20 30 20 31 20 31 16 32 16 32 15 32 15 32 18 33 18 33 17 33 17 -169.2682 12.4818 11.2655 -166.9845 4.4177 -176.2213 -176.0942 3.2667 -169.0032 12.7527 11.5142 -166.7299 4.3424 -176.0957 -176.1539 3.408 -179.668 1.0529 -179.705 0.7891 178.91 -1.5498 0.5621 179.419 178.7683 -1.9024 1.0115 -177.845 -178.5583 1.6819 -0.2303 -179.9901 178.5029 -0.8534 0.2961 -179.0603 -178.5562 1.6948 -0.2341 -179.9831 178.5102 -0.8445 0.3093 -179.0453 153.6898 31.0586 -87.5503 -27.3734 -150.0045 91.3866 -0.0805 -179.9361 179.6789 -0.1767 -0.0548 -179.61 179.2902 -0.2649 -0.0879 -179.9381 179.6608 -0.1895 -0.0668 -179.6105 179.2766 -0.267 0.3205 -179.9337 -179.8249 -0.0792 -0.2539 180.0007 179.2968 -0.4486 0.3293 -179.93 -179.8216 -0.0809 -0.2529 -179.9933 179.2861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20469999999983 AuxInfo=1/0/N:21,19,20,15,16,17,18,11,12,13,14,10,6,7,8,9,5,4,1,2,3/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.2/rA:36NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s4s5;s6;s6;s7;s7;s11;s12;s13;s14;s15s16;s17s18;s10;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689889 0.000000 2.345198 2.345121 0.000000 4.092981 2.344989 2.399504 0.000000 2.344995 4.092995 2.399557 2.399537 0.000000 1.410460 5.184437 2.974740 5.153829 3.718581 0.000000 5.182037 1.407446 2.971895 3.715409 5.150747 5.305200 0.000000 1.408349 3.540799 1.344361 2.684633 1.344453 2.581334 4.310600 0.000000 3.538220 1.411872 1.342793 1.342772 2.681123 4.311686 2.581391 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4.679522 1.422909 6.945648 3.759385 5.763548 5.959000 0.000000 2.503895 4.949133 2.998905 5.406091 4.477397 1.420125 4.837441 3.141878 4.315216 5.400217 2.455232 0.000000 6.750929 2.421757 4.421510 4.679899 6.481071 6.944434 1.422877 5.762408 3.759140 5.959231 8.313529 6.111358 0.000000 4.949304 2.503808 2.998879 4.476674 5.405766 4.838539 1.420107 4.314977 3.141971 5.399970 6.113963 3.917329 2.455215 0.000000 3.724124 7.627543 5.429146 7.661473 6.023235 2.457149 7.591168 4.991624 6.797229 7.261158 1.408828 2.833786 8.887490 6.573427 0.000000 3.772341 6.098260 4.352390 6.780613 5.866118 2.445802 5.736846 4.543920 5.627628 6.811387 2.814359 1.411394 6.884472 4.612529 2.438495 0.000000 7.626013 3.724198 5.428025 6.023461 7.661055 7.589642 2.457114 6.795909 4.991389 7.261277 8.887370 6.570181 1.408847 2.833757 9.265074 7.086561 0.000000 6.097836 3.772314 4.351955 5.865504 6.780064 5.737124 2.445805 5.626967 4.543919 6.811106 6.886535 4.611231 2.814401 1.411396 7.089309 4.921362 2.438514 0.000000 4.261012 7.355175 5.410811 7.800618 6.534066 2.843427 7.074487 5.319490 6.749806 7.638413 2.449646 2.461560 8.259209 5.934152 1.414885 1.413664 8.456545 6.219410 0.000000 7.353967 4.261016 5.409891 6.533839 7.800030 7.073521 2.843384 6.748653 5.319328 7.638282 8.259906 5.931351 2.449657 2.461527 8.457601 6.217378 1.414878 1.413669 7.534549 0.000000 4.766331 4.766513 4.266745 2.458579 2.459001 6.151332 6.152300 3.705156 3.704999 1.505479 7.116075 6.822916 7.115068 6.826520 8.474990 8.230989 8.474811 8.234621 8.977583 8.979438 0.000000 1.024377 5.576314 3.251943 4.538654 2.323012 2.091170 6.272907 1.996427 4.291650 3.684504 2.556352 3.385144 7.665793 5.939982 3.958133 4.529816 8.595638 7.108561 4.772582 8.361184 4.651758 0.000000 5.576495 1.024369 3.252064 2.323515 4.539195 6.273444 2.091235 4.291762 1.996512 3.685144 7.667049 5.940036 2.556953 3.384784 8.597111 7.109100 3.958592 4.529643 8.362386 4.772699 4.651442 6.284834 0.000000 2.627249 7.292127 4.909307 6.690939 4.617878 2.185978 7.650001 3.986975 6.174794 5.964436 1.097572 3.449541 9.049231 6.925135 2.174860 3.911928 9.721314 7.795289 3.442633 9.168029 6.948358 2.320045 8.142921 0.000000 2.752897 3.976065 2.317386 4.701969 4.243023 2.173995 3.813546 2.883415 3.501547 4.929000 3.440981 1.090375 5.064667 2.993012 3.924072 2.184259 5.577257 3.804724 3.452665 5.057243 6.402623 3.748759 4.968757 4.347093 0.000000 7.290545 2.627375 4.908144 4.618701 6.690815 7.648311 2.185942 6.173495 3.986625 5.964857 9.048543 6.922186 1.097565 3.449511 9.720603 7.792663 2.174894 3.911963 9.166528 3.442649 6.945207 8.141398 2.321126 9.717646 5.856826 0.000000 3.977599 2.752780 2.318458 4.241874 4.701778 3.816771 2.174021 3.502224 2.883773 4.928609 5.069220 2.995906 3.440989 1.090392 5.582670 3.809009 3.924058 2.184233 5.062594 3.452632 6.408176 4.969742 3.748134 5.861304 2.182188 4.347088 0.000000 4.589589 8.687697 6.454631 8.621188 6.839515 3.445793 8.669356 5.914642 7.818154 8.127122 2.168701 3.929347 9.969766 7.635364 1.095591 3.435542 10.328450 8.112359 2.182103 9.483529 9.261997 4.640581 9.649190 2.494380 5.019603 10.807146 6.637268 0.000000 4.662299 6.174882 4.789178 7.191585 6.595413 3.433661 5.583022 5.236006 5.939850 7.404841 3.910343 2.165029 6.569290 4.388529 3.434112 1.096029 6.576436 4.410612 2.178134 5.603499 8.865134 5.496511 7.178172 5.007915 2.504097 7.529006 3.796832 4.345822 0.000000 8.685815 4.589698 6.453343 6.839986 8.620768 8.667285 3.445763 7.816630 5.914358 8.127346 9.969018 7.631511 2.168721 3.929318 10.327669 8.108765 1.095591 3.435555 9.481565 2.182094 9.260752 9.647402 4.641229 10.807319 6.631484 2.494435 5.019590 11.389713 7.541834 0.000000 6.174930 4.662259 4.789047 6.594562 7.190986 5.584112 3.433679 5.939472 5.236101 7.404436 6.572405 4.388167 3.910382 2.165065 6.580612 4.412008 3.434119 1.096027 5.607169 2.178134 8.870215 7.178029 5.496195 7.532564 3.793336 5.007947 2.504097 7.546943 3.809889 4.345817 0.000000 5.355846 8.257246 6.425612 8.838893 7.627500 3.938429 7.851151 6.401885 7.742999 8.719574 3.442657 3.452720 8.954610 6.636536 2.183502 2.183967 9.007628 6.721649 1.095005 7.977052 10.068317 5.846706 9.272888 4.347557 4.357885 9.905880 5.846421 2.519604 2.516059 9.992594 5.985066 0.000000 8.255879 5.355851 6.424633 7.627258 8.838211 7.849959 3.938387 7.741744 6.401713 8.719405 8.955152 6.633388 3.442666 3.452692 9.008520 6.719148 2.183489 2.183962 7.976734 1.095006 10.070393 9.271541 5.846834 9.907316 5.840826 4.347575 4.357850 9.994497 5.980705 2.519581 2.516044 8.286568 0.000000 4.771671 5.612560 4.767931 3.336613 2.584271 6.190240 6.952414 3.946386 4.446543 2.151702 6.971378 7.057606 8.005409 7.480447 8.368910 8.439323 9.332981 8.889124 9.031642 9.736531 1.100974 4.439761 5.595362 6.639993 6.796057 7.910888 6.937511 9.057387 9.177170 10.165212 9.433436 10.126247 10.816505 0.000000 5.607476 4.780676 4.769498 2.600081 3.326413 6.959406 6.185733 4.443591 3.952735 2.152848 7.978601 7.533880 7.005539 7.003885 9.318919 8.942840 8.388243 8.385955 9.758465 9.011678 1.101223 5.576644 4.465799 7.849096 7.025763 6.716280 6.707824 10.131912 9.513362 9.098317 9.097797 10.842142 10.102619 1.811253 0.000000 5.196462 5.181457 4.744915 2.960775 2.989566 6.551164 6.565942 4.189722 4.178970 2.149365 7.517676 7.182394 7.448978 7.308061 8.857412 8.575854 8.820658 8.701691 9.337993 9.388285 1.106544 5.059569 5.010664 7.361700 6.736722 7.204548 6.943001 9.644915 9.183204 9.561157 9.369795 10.419129 10.478071 1.784441 1.782817 0.000000 0.3240145 0.2398236 0.1392020 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10606 LenP2D= 33692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -890.923457442201 -891.007566650143 -0.084109207942 -891.267447499537 -0.259880849394 -891.279495116337 -0.012047616800 -891.293224527120 -0.013729410783 -891.295553306281 -0.002328779161 -891.295615622820 -0.000062316539 -891.295627394695 -0.000011771876 -891.295546255510 0.000081139185 -891.295546226266 0.000000029243 -891.295546631921 -0.000000405655 -891.295546715698 -0.000000083777 -891.295546731748 -0.000000016049 -891.295546732309 -0.000000000562 -891.295546732421 -0.000000000111 -891.295546732372 0.000000000049 -891.295546732 16 8.880944077568e+02 -5.137687819161e+03 1.826265337929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00239803e-02 -1.83327107e-01 -1.38772253e-02 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000800295 0.025786060 0.004190086 0.002582380 0.028154989 -0.004308995 0.001232239 -0.009759198 0.000409698 -0.017761483 0.009871260 -0.000787353 0.018092475 0.008917714 0.000396262 -0.021176635 0.012168720 -0.001622877 0.020269573 0.008893866 0.001679656 0.036893847 -0.046679501 -0.004333189 -0.040034748 -0.048736925 0.003011987 0.000624664 0.034760722 0.003136904 0.013443722 0.004876740 0.006427467 -0.014027245 -0.011762822 -0.013682055 -0.012811901 0.005617990 -0.006178241 0.013907713 -0.010795167 0.013433966 0.008145953 -0.001440886 0.002332816 -0.003165163 -0.003421005 -0.001836232 -0.007870408 -0.001444154 -0.002130925 0.003047283 -0.003204025 0.001710278 0.003358291 -0.016407199 0.000927973 -0.003382758 -0.016554409 -0.000996676 0.000638879 0.006716585 0.006115651 0.003845404 0.008466963 -0.000084699 -0.003927425 0.008356120 0.000019023 0.003235704 0.005627373 0.003137243 -0.003442694 0.006456570 0.002390810 -0.003264531 0.005568876 -0.003104175 0.003319670 0.006438620 -0.002431066 0.005587931 -0.001288164 0.002563528 -0.004463327 -0.003296575 -0.003034580 -0.005634994 -0.001295112 -0.002573066 0.004487987 -0.003262665 0.003030327 0.001740960 -0.006493810 0.000248410 -0.001729602 -0.006494302 -0.000249192 0.005646043 0.000562000 -0.000983378 -0.005955434 0.000869238 -0.000272056 -0.000652073 0.004225511 -0.006553332 0.048736925 0.011934076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.315394002878 -891.315433157464 -0.000039154586 -891.315432508755 0.000000648709 -891.315433458496 -0.000000949741 -891.315433481350 -0.000000022854 -891.315433491726 -0.000000010376 -891.315433492003 -0.000000000277 -891.315433491996 0.000000000007 -891.315433492002 -0.000000000006 -891.315433492 9 8.869629968197e+02 -5.073012199902e+03 1.794527700660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 1.15909 0.83117 0.82252 0.73946 0.97970 0.98549 1.16909 0.15832 0.11189 0.45954 1.15909 0.83117 0.82248 0.73954 0.97977 0.98511 1.16946 0.15870 0.11097 0.45999 1.15963 0.83040 0.87772 0.72555 0.90042 1.13437 0.93351 -0.07912 0.30796 0.33459 1.15973 0.83034 0.88341 0.74530 1.08112 0.94771 0.91232 0.23519 0.00721 0.32207 1.15973 0.83033 0.88373 0.74476 1.08020 0.94814 0.91216 0.23482 0.00922 0.32264 1.17439 0.81410 0.76555 0.31605 0.93064 0.82132 0.81807 -0.14876 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0.00000 9.24214330e-04 -1.34339793e-01 -3.20402034e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0023 -0.3415 -0.0814 0.3510 -102.5398 -111.1541 -128.6109 0.0086 5.0240 -0.3420 11.5619 2.9475 -14.5093 0.0086 5.0240 -0.3420 0.2293 -19.2657 -2.2560 -0.0124 -13.8174 0.1926 0.0623 14.8288 -2.6183 0.9241 -4971.1495 -3893.4029 -201.1184 -1.8146 132.4475 -1.1472 -12.8390 -64.0994 -9.2728 -1550.8809 -1081.3422 -775.4514 4.6525 -30.0776 -0.0527 0 -891.3154335 5.23E-9 4.035E-5 8.5959566,2.1913747,-10.7873312,0.0063995,3.7352009,-0.2542781 C01 [X(C16H15N5)] 0.0009242 -0.1343398 -0.0320402 @ -0.000007650 0.000039888 0.000013811 -0.000003113 0.000027629 -0.000014175 0.000005236 -0.000181979 -0.000004664 -0.000003680 -0.000117793 -0.000001054 -0.000005949 -0.000112969 -0.000040837 -0.000034127 -0.000019267 -0.000035491 0.000040391 -0.000004792 0.000028965 0.000103783 0.000184990 0.000033827 -0.000100707 0.000189954 -0.000013704 0.000010737 0.000025816 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262.20469999999983 AuxInfo=1/0/N:21,19,20,15,16,17,18,11,12,13,14,10,6,7,8,9,5,4,1,2,3/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.2/rA:36NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s4s5;s6;s6;s7;s7;s11;s12;s13;s14;s15s16;s17s18;s10;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000016261 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 262.20469999999983 0 1 AuxInfo=1/0/N:21,19,20,15,16,17,18,11,12,13,14,10,6,7,8,9,5,4,1,2,3/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.2/rA:36NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s4s5;s6;s6;s7;s7;s11;s12;s13;s14;s15s16;s17s18;s10;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14632.inp" -scrdir="/scratch/" chk=000016261-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 000016261 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000040 0.052307 0.009202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.267650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.2059941182 240 564 240 73 73 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 36 36 36 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 0 262.20469999999983 AuxInfo=1/0/N:21,19,20,15,16,17,18,11,12,13,14,10,6,7,8,9,5,4,1,2,3/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.2/rA:36NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s4s5;s6;s6;s7;s7;s11;s12;s13;s14;s15s16;s17s18;s10;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781967 0.000000 2.395303 2.395257 0.000000 4.110223 2.308264 2.446096 0.000000 2.308238 4.110446 2.446289 2.419220 0.000000 1.419755 5.353242 3.041396 5.210080 3.698304 0.000000 5.352802 1.419792 3.040937 3.698208 5.209975 5.573461 0.000000 1.380159 3.589965 1.368362 2.733047 1.383685 2.556711 4.396393 0.000000 3.590106 1.380185 1.368552 1.383308 2.733233 4.396962 2.556676 2.296862 0.000000 3.545432 3.545700 2.761460 1.366355 1.366205 4.857902 4.858000 2.321279 2.321295 0.000000 2.421665 6.752214 4.422518 6.481293 4.679521 1.422909 6.945648 3.759385 5.763549 5.959000 0.000000 2.503895 4.949132 2.998905 5.406091 4.477397 1.420125 4.837441 3.141877 4.315216 5.400216 2.455232 0.000000 6.750929 2.421757 4.421509 4.679899 6.481071 6.944434 1.422877 5.762408 3.759140 5.959232 8.313529 6.111357 0.000000 4.949304 2.503808 2.998879 4.476674 5.405767 4.838539 1.420108 4.314978 3.141971 5.399971 6.113963 3.917328 2.455215 0.000000 3.724124 7.627543 5.429146 7.661473 6.023234 2.457149 7.591168 4.991624 6.797229 7.261158 1.408828 2.833786 8.887490 6.573426 0.000000 3.772342 6.098259 4.352391 6.780613 5.866118 2.445802 5.736847 4.543920 5.627629 6.811387 2.814360 1.411395 6.884472 4.612529 2.438495 0.000000 7.626014 3.724199 5.428026 6.023461 7.661056 7.589642 2.457114 6.795909 4.991390 7.261278 8.887371 6.570181 1.408847 2.833757 9.265074 7.086561 0.000000 6.097837 3.772315 4.351956 5.865504 6.780065 5.737125 2.445806 5.626968 4.543920 6.811107 6.886535 4.611232 2.814401 1.411396 7.089309 4.921362 2.438514 0.000000 4.261013 7.355175 5.410812 7.800618 6.534066 2.843428 7.074488 5.319490 6.749807 7.638414 2.449647 2.461561 8.259209 5.934152 1.414885 1.413664 8.456546 6.219411 0.000000 7.353967 4.261016 5.409891 6.533839 7.800030 7.073521 2.843385 6.748653 5.319328 7.638283 8.259907 5.931352 2.449657 2.461527 8.457601 6.217379 1.414878 1.413669 7.534550 0.000000 4.766331 4.766514 4.266745 2.458580 2.459002 6.151333 6.152301 3.705156 3.704999 1.505479 7.116075 6.822916 7.115068 6.826520 8.474990 8.230990 8.474812 8.234622 8.977583 8.979438 0.000000 1.024376 5.576314 3.251944 4.538655 2.323013 2.091170 6.272907 1.996427 4.291651 3.684505 2.556351 3.385144 7.665793 5.939982 3.958133 4.529816 8.595639 7.108562 4.772582 8.361184 4.651759 0.000000 5.576496 1.024370 3.252064 2.323515 4.539196 6.273444 2.091235 4.291763 1.996512 3.685144 7.667049 5.940036 2.556953 3.384785 8.597112 7.109101 3.958592 4.529644 8.362387 4.772700 4.651442 6.284835 0.000000 2.627248 7.292126 4.909307 6.690939 4.617877 2.185977 7.650001 3.986974 6.174794 5.964435 1.097571 3.449541 9.049230 6.925134 2.174860 3.911928 9.721314 7.795289 3.442633 9.168029 6.948357 2.320044 8.142921 0.000000 2.752897 3.976064 2.317386 4.701969 4.243023 2.173995 3.813546 2.883415 3.501547 4.929000 3.440982 1.090375 5.064667 2.993012 3.924072 2.184260 5.577257 3.804724 3.452666 5.057243 6.402622 3.748759 4.968757 4.347093 0.000000 7.290546 2.627376 4.908144 4.618701 6.690815 7.648312 2.185942 6.173496 3.986625 5.964858 9.048543 6.922186 1.097566 3.449512 9.720603 7.792663 2.174894 3.911964 9.166529 3.442649 6.945208 8.141399 2.321126 9.717646 5.856826 0.000000 3.977599 2.752779 2.318458 4.241873 4.701778 3.816770 2.174021 3.502224 2.883773 4.928609 5.069220 2.995905 3.440989 1.090392 5.582670 3.809009 3.924059 2.184234 5.062595 3.452633 6.408176 4.969742 3.748134 5.861304 2.182187 4.347089 0.000000 4.589589 8.687697 6.454631 8.621189 6.839515 3.445793 8.669356 5.914641 7.818154 8.127122 2.168701 3.929347 9.969766 7.635364 1.095591 3.435542 10.328450 8.112359 2.182102 9.483529 9.261997 4.640581 9.649190 2.494380 5.019604 10.807146 6.637268 0.000000 4.662299 6.174882 4.789178 7.191585 6.595413 3.433661 5.583023 5.236005 5.939850 7.404841 3.910344 2.165030 6.569290 4.388528 3.434111 1.096029 6.576436 4.410613 2.178135 5.603499 8.865134 5.496511 7.178172 5.007915 2.504098 7.529006 3.796832 4.345821 0.000000 8.685816 4.589698 6.453343 6.839986 8.620769 8.667285 3.445763 7.816630 5.914359 8.127347 9.969018 7.631511 2.168722 3.929318 10.327669 8.108765 1.095591 3.435555 9.481566 2.182093 9.260752 9.647403 4.641230 10.807319 6.631484 2.494435 5.019590 11.389713 7.541835 0.000000 6.174930 4.662258 4.789048 6.594561 7.190986 5.584112 3.433679 5.939472 5.236101 7.404437 6.572405 4.388167 3.910382 2.165064 6.580612 4.412008 3.434119 1.096027 5.607169 2.178134 8.870215 7.178029 5.496196 7.532563 3.793336 5.007947 2.504097 7.546942 3.809889 4.345818 0.000000 5.355846 8.257245 6.425612 8.838893 7.627499 3.938429 7.851151 6.401885 7.742999 8.719574 3.442658 3.452720 8.954609 6.636535 2.183502 2.183967 9.007628 6.721649 1.095004 7.977052 10.068317 5.846706 9.272888 4.347557 4.357885 9.905880 5.846420 2.519605 2.516059 9.992593 5.985065 0.000000 8.255879 5.355851 6.424633 7.627257 8.838211 7.849959 3.938388 7.741744 6.401713 8.719405 8.955152 6.633388 3.442667 3.452692 9.008519 6.719148 2.183489 2.183961 7.976734 1.095006 10.070394 9.271541 5.846834 9.907315 5.840825 4.347576 4.357850 9.994496 5.980705 2.519582 2.516043 8.286567 0.000000 4.771671 5.612559 4.767931 3.336613 2.584271 6.190240 6.952414 3.946386 4.446543 2.151701 6.971378 7.057605 8.005409 7.480447 8.368910 8.439323 9.332982 8.889125 9.031642 9.736531 1.100974 4.439761 5.595362 6.639992 6.796056 7.910888 6.937510 9.057387 9.177170 10.165212 9.433436 10.126246 10.816504 0.000000 5.607476 4.780676 4.769498 2.600082 3.326413 6.959406 6.185733 4.443592 3.952735 2.152848 7.978601 7.533879 7.005539 7.003886 9.318920 8.942841 8.388244 8.385956 9.758466 9.011679 1.101223 5.576644 4.465799 7.849095 7.025763 6.716280 6.707824 10.131912 9.513363 9.098317 9.097797 10.842142 10.102619 1.811253 0.000000 5.196461 5.181457 4.744914 2.960775 2.989566 6.551164 6.565941 4.189722 4.178970 2.149364 7.517675 7.182394 7.448977 7.308061 8.857411 8.575854 8.820658 8.701691 9.337993 9.388285 1.106544 5.059569 5.010663 7.361699 6.736721 7.204548 6.943000 9.644915 9.183203 9.561157 9.369795 10.419128 10.478071 1.784441 1.782817 0.000000 C16H15N5 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 0 262.20469999999983 AuxInfo=1/0/N:21,19,20,15,16,17,18,11,12,13,14,10,6,7,8,9,5,4,1,2,3/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.2/rA:36NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s1s3s5;s2s3s4;s4s5;s6;s6;s7;s7;s11;s12;s13;s14;s15s16;s17s18;s10;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3240145 0.2398236 0.1392020 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= 12246 NPrTT= 63321 LenC2= 10606 LenP2D= 33692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -890.967470116194 -891.030203506675 -0.062733390481 -891.273922621671 -0.243719114996 -891.286321014701 -0.012398393030 -891.312891367218 -0.026570352517 -891.315276244668 -0.002384877450 -891.315395762559 -0.000119517891 -891.315413738296 -0.000017975738 -891.315435481974 -0.000021743678 -891.315435404777 0.000000077197 -891.315435814507 -0.000000409730 -891.315435864347 -0.000000049840 -891.315435881914 -0.000000017566 -891.315435882283 -0.000000000369 -891.315435882336 -0.000000000053 -891.315435882387 -0.000000000051 -891.315435882 16 8.869629848386e+02 -5.073012052512e+03 1.794527637673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207055. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 7.50D+02 1.79D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.55D+02 2.51D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.50D-01 1.25D-01. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.14D-04 1.43D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 5.25D-08 2.00D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 9.52D-12 5.12D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.84D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.999 0.117 302.541 16.683 0.738 90.935 556.587 0.328 585.787 49.724 0.704 146.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2931.900S 2017-04-21T14:25:58.000+02:00 -14.04674 -14.04667 -14.00666 -13.99960 -13.99943 -10.01736 -10.01733 -9.98353 -9.95913 -9.95911 -9.91226 -9.91225 -9.91130 -9.91129 -9.90832 -9.90831 -9.90507 -9.90506 -9.90197 -9.90195 -9.89249 -0.95633 -0.90382 -0.87222 -0.82641 -0.80861 -0.77279 -0.76734 -0.69341 -0.68413 -0.68000 -0.67754 -0.66653 -0.61840 -0.59439 -0.56779 -0.56249 -0.54322 -0.53492 -0.51257 -0.50244 -0.48048 -0.47259 -0.44596 -0.44368 -0.43531 -0.42473 -0.39949 -0.39408 -0.39351 -0.38721 -0.38101 -0.37710 -0.37359 -0.37218 -0.36870 -0.34730 -0.33920 -0.32968 -0.32087 -0.32011 -0.31244 -0.30238 -0.30103 -0.29115 -0.26415 -0.25641 -0.22990 -0.22901 -0.21682 -0.21408 -0.19574 -0.19085 -0.06764 -0.06595 -0.04058 -0.04021 -0.02320 -0.01128 0.06019 0.06710 0.07239 0.08378 0.09740 0.10210 0.10368 0.10734 0.11998 0.13117 0.13186 0.13439 0.13591 0.14608 0.14762 0.15467 0.15977 0.16865 0.17185 0.18193 0.18499 0.19443 0.20110 0.20285 0.21618 0.21892 0.22765 0.23098 0.23958 0.24443 0.26140 0.26623 0.26733 0.26998 0.27499 0.27695 0.27953 0.27979 0.28670 0.29166 0.31201 0.32081 0.32654 0.33128 0.33165 0.33343 0.33674 0.34447 0.34686 0.35985 0.36313 0.36400 0.36944 0.37426 0.38066 0.38136 0.38359 0.39070 0.39112 0.40285 0.40409 0.40709 0.41751 0.41984 0.42366 0.43501 0.43651 0.43780 0.44069 0.44188 0.45202 0.47461 0.48420 0.48976 0.50184 0.53072 0.53331 0.54062 0.55468 0.57353 0.58557 0.58761 0.59280 0.60554 0.61896 0.62457 0.62682 0.62916 0.63250 0.64293 0.64627 0.67156 0.67650 0.67843 0.70316 0.71136 0.73806 0.77692 0.79033 0.80365 0.81389 0.84251 0.84557 0.86264 0.87681 0.89192 0.90054 0.91472 0.92093 0.92410 0.92687 0.97556 0.98015 1.00124 1.01151 1.02354 1.03487 1.03763 1.06550 1.09292 1.09938 1.11419 1.12752 1.13727 1.15114 1.17741 1.19548 1.23171 1.26975 1.27798 1.28825 1.30095 1.35681 1.38237 1.39732 1.43016 1.48451 1.49107 1.50630 1.52504 22.28551 22.30848 22.43639 22.44869 22.44970 22.54496 22.54603 22.55719 22.56551 22.63047 22.63113 22.64407 22.67430 22.67524 22.77276 22.77539 31.46726 31.48290 31.51842 31.54865 31.56203 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 N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.416264 -0.416258 -0.125018 -0.124390 -0.125716 0.453956 0.453954 0.043043 0.043381 0.066780 -0.447701 -0.319361 -0.447692 -0.319216 -0.199844 -0.225375 -0.199839 -0.225464 -0.259467 -0.259454 -0.749558 0.332968 0.332871 0.227296 0.293023 0.227378 0.292788 0.227340 0.227234 0.227336 0.227264 0.229240 0.229240 0.242414 0.242067 0.241043 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 N N N N N C C C C C C C C C C C C C C C C -0.083296 -0.083387 -0.125018 -0.124390 -0.125716 0.453956 0.453954 0.043043 0.043381 0.066780 -0.220405 -0.026339 -0.220314 -0.026428 0.027496 0.001859 0.027497 0.001800 -0.030227 -0.030214 -0.024034 0.00000 6.27552774e-05 -1.34429260e-01 3.18021674e-02 2.97998534e+02 1.16849914e-01 3.02540763e+02 1.66825239e+01 7.37942726e-01 9.09346085e+01 -45.6642 -8.7050 -4.5580 -0.0004 0.0002 0.0007 1.5188 29.4948 36.7041 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.6565 29.3825 36.6842 41.1593 60.1274 80.4029 114.7352 169.0881 177.6596 191.3643 225.6905 228.3586 269.9765 277.6653 296.8435 324.9492 406.5522 411.7300 423.5574 507.3737 509.3251 551.2892 589.5997 592.7064 599.1883 614.0933 615.3196 658.3074 683.4845 687.3534 698.7384 700.0400 721.1727 736.7347 765.1342 767.2582 801.5223 816.9567 835.2407 843.5495 846.1089 902.8072 908.3270 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