Gaussian 09 GINC-KIMIK2022 CBGUSER 000150466 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.21209999999985 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,13,14,22,21,19,20,6,7,8,9,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s6;s7;s2s4;s8;s9;s10;s11;s13s15;s14s16;s12;s1s19;s4;s20s21;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s4;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32158.inp" -scrdir="/scratch/" chk=000150466.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 000150466 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 20 5 12 23 8 9 12 21 33 6 7 8 10 9 11 13 14 15 24 16 25 19 17 26 18 27 17 28 18 29 30 31 20 32 22 22 34 35 1.2259 1.4214 1.344 1.015 1.3471 1.3471 1.3859 1.3663 1.0121 1.3986 1.3985 1.4051 1.4057 1.4051 1.4058 1.3924 1.3923 1.3917 1.0868 1.3918 1.0868 1.3525 1.397 1.0886 1.3971 1.0885 1.389 1.0857 1.389 1.0856 1.0861 1.0861 1.4946 1.0847 1.4875 1.3369 1.0828 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 12 8 12 12 21 2 2 6 5 5 8 5 5 9 3 3 6 3 3 7 6 6 15 7 7 16 2 2 4 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 12 12 20 1 1 19 4 4 22 20 20 21 2 2 2 3 4 4 4 5 5 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 22 22 22 12 23 23 9 21 33 33 6 7 7 8 10 10 9 11 11 6 13 13 7 14 14 15 24 24 16 25 25 4 19 19 17 26 26 18 27 27 17 28 28 18 29 29 15 30 30 16 31 31 20 32 32 19 22 22 22 34 34 21 35 35 128.2681 114.1708 117.561 120.091 123.2645 118.5172 118.2183 119.7166 119.707 120.5764 117.7716 121.7788 120.4496 117.7734 121.7797 120.4469 121.8949 120.0601 118.0451 121.8927 120.0601 118.0472 120.3768 122.0644 117.558 120.3803 122.0641 117.5548 121.0698 120.2574 118.6728 121.6575 119.7696 118.5729 121.6576 119.7697 118.5727 119.5064 120.2421 120.2515 119.5008 120.2507 120.2485 119.9646 119.9454 120.09 119.9673 119.9314 120.1014 120.1701 122.5885 117.2414 121.2306 121.2493 117.5201 123.5481 114.0838 122.3682 116.8244 119.8911 123.2845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 12 12 23 23 5 5 23 23 9 9 8 8 21 21 33 33 12 12 33 33 2 2 7 7 2 2 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 3 3 6 6 3 3 7 7 6 6 24 24 7 7 25 25 2 2 4 4 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 32 32 1 1 19 19 4 4 34 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 12 12 12 12 8 8 9 9 12 12 12 12 21 21 21 21 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 6 7 6 7 4 19 4 19 6 13 7 14 2 19 2 19 22 34 22 34 8 10 8 10 9 11 9 11 3 13 3 13 15 24 15 24 3 14 3 14 16 25 16 25 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 20 32 20 32 15 30 15 30 16 31 16 31 13 30 13 30 14 31 14 31 1 22 1 22 21 35 21 35 20 35 20 35 89.9638 -90.0439 -89.9542 90.0381 0.0414 -179.9636 179.957 -0.048 0.0015 -179.9985 -0.0005 179.9977 -179.9902 0.0147 -0.0017 -179.9968 -0.001 179.9974 -179.9895 0.0089 179.9966 0.0025 0.0044 -179.9897 -179.9958 0.0024 -0.0035 179.9946 -0.0034 179.9966 179.9908 -0.0092 179.9947 0.3397 0.0007 -179.6543 0.0015 -179.9968 -179.9966 0.0051 179.995 -0.3453 -0.0069 179.6527 -179.9867 -0.0088 0.0133 179.9912 -179.9968 0.0019 0.0015 -179.9998 0.0041 -179.9199 179.6743 -0.2497 0.002 179.9187 -179.6727 0.244 179.9867 0.0041 -0.0181 179.9992 -0.0088 179.9683 -179.9869 -0.0098 -0.0064 -179.9833 179.9948 0.018 -0.0002 -179.9772 179.9238 -0.0533 0.0046 179.9814 -179.9121 0.0647 -179.985 0.0094 -0.0015 179.993 179.9982 -0.013 0.0037 179.9925 -0.0079 -179.9963 179.9939 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11137 LenP2D= 36189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.57D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00899 0.01265 0.01409 0.01718 0.01898 0.01910 0.01919 0.02006 0.02059 0.02066 0.02068 0.02071 0.02104 0.02107 0.02128 0.02135 0.02154 0.02155 0.02161 0.02166 0.02183 0.02185 0.02200 0.02207 0.02217 0.02218 0.02218 0.02303 0.02311 0.02418 0.02432 0.02605 0.11991 0.15774 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16040 0.16154 0.21774 0.21981 0.22000 0.22076 0.22396 0.22583 0.22760 0.23382 0.24461 0.24468 0.24841 0.24991 0.24998 0.25000 0.25062 0.26467 0.31679 0.33405 0.34979 0.34995 0.35150 0.35188 0.35211 0.35270 0.35303 0.35321 0.35389 0.35722 0.35855 0.38229 0.39274 0.41431 0.41953 0.42204 0.42677 0.44330 0.44792 0.45206 0.45470 0.45581 0.45674 0.45831 0.46290 0.46748 0.46956 0.47086 0.47681 0.49733 0.53263 0.53906 0.54866 0.55959 0.58575 0.87562 RFO step: Lambda=-7.25225289D-07. 1 2 3 0.00076431 0.00000154 0.00000000 0.00000192 0.00000120 0.00000120 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 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.42485 2.71988 2.65151 1.92747 2.58936 2.58935 2.63445 2.63987 1.93051 2.69482 2.69482 2.76633 2.71920 2.76633 2.71919 2.72009 2.72009 2.62978 2.06893 2.62977 2.06893 2.62760 2.62878 2.06746 2.62878 2.06746 2.71966 2.06979 2.71966 2.06979 2.06978 2.06978 2.76838 2.06828 2.79824 2.59463 2.06604 2.06590 2.17748 2.07271 2.03299 2.06466 2.10915 2.07804 2.09600 2.09655 2.09651 2.09002 2.05757 2.14855 2.07706 2.05757 2.14854 2.07707 2.14827 2.06095 2.07396 2.14827 2.06096 2.07396 2.10105 2.07268 2.10946 2.10104 2.07264 2.10949 2.02921 2.15919 2.09479 2.10452 2.04598 2.13268 2.10452 2.04598 2.13268 2.10673 2.09338 2.08307 2.10672 2.09339 2.08307 2.10304 2.09687 2.08328 2.10305 2.09687 2.08327 2.13205 2.09512 2.05602 2.15012 2.13594 1.99712 2.11489 2.01430 2.15399 2.11838 2.06239 2.10241 1.57874 -1.57879 -1.56214 1.56352 0.00049 -3.14117 3.14138 -0.00028 0.00256 -3.14141 -0.00257 3.14141 3.14132 -0.00021 -0.00010 3.14157 0.00016 -3.14134 3.14157 0.00007 3.12051 -0.02064 -0.00521 3.13683 -3.12052 0.02061 0.00520 -3.13685 0.00131 -3.13789 -3.14071 0.00328 3.13877 -0.00497 -0.00238 3.13707 -0.00129 3.13790 3.14074 -0.00325 -3.13878 0.00491 0.00235 -3.13715 -3.14147 -0.00005 -0.00215 3.13927 3.14145 0.00003 0.00214 -3.13927 0.00029 3.14098 -3.13911 0.00158 -0.00029 -3.14099 3.13917 -0.00153 3.14141 -0.00005 -0.00026 3.14147 0.00007 3.14158 -3.14134 0.00017 -0.00008 -3.14157 3.14133 -0.00017 0.00091 -3.14061 -3.13978 0.00189 -0.00089 3.14060 3.13981 -0.00188 3.14032 0.00070 -0.00141 -3.14102 -3.14038 0.00138 -0.00074 3.14101 0.00035 -3.14142 -3.14135 0.00007 -0.00008 -0.00008 -0.00009 0.00002 0.00000 0.00000 -0.00010 0.00001 -0.00003 0.00005 0.00005 -0.00027 0.00003 -0.00027 0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00011 0.00004 -0.00001 0.00006 -0.00004 -0.00002 0.00004 0.00008 -0.00001 -0.00007 0.00002 0.00003 -0.00005 0.00003 -0.00006 0.00004 0.00003 -0.00006 0.00004 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00015 -0.00013 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00004 0.00005 -0.00003 -0.00004 -0.00005 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00015 -0.00001 0.00022 -0.00004 0.00002 0.00002 0.00002 0.00008 -0.00001 -0.00004 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00008 0.00008 -0.00009 -0.00001 -0.00009 -0.00001 -0.00001 -0.00008 -0.00001 -0.00008 -0.00001 0.00005 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00012 0.00001 -0.00006 0.00001 -0.00002 0.00005 -0.00003 -0.00006 -0.00001 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00015 0.00012 0.00003 -0.00015 0.00012 0.00017 -0.00016 -0.00001 0.00001 -0.00017 0.00016 0.00001 -0.00017 0.00016 0.00002 0.00007 -0.00008 0.00002 0.00007 -0.00008 -0.00002 0.00011 -0.00009 -0.00002 0.00011 -0.00009 -0.00001 -0.00019 0.00021 0.00007 -0.00012 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00009 -0.00009 -0.00003 0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00012 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0.00000 0.00024 -0.00024 -0.00009 0.00031 -0.00022 -0.00009 0.00031 -0.00022 -0.00037 -0.00005 0.00042 -0.00003 -0.00031 0.00033 -0.00010 0.00001 0.00008 -0.00017 -0.00003 0.00020 0.00027 0.00027 0.00013 0.00014 -0.00023 -0.00014 -0.00010 0.00000 -0.00010 -0.00028 0.00009 0.00029 0.00090 0.00081 0.00005 -0.00005 -0.00066 -0.00101 0.00021 -0.00015 0.00034 0.00036 0.00033 0.00035 -0.00035 -0.00038 -0.00034 -0.00037 -0.00011 0.00008 -0.00012 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00013 -0.00008 0.00016 -0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00013 0.00010 -0.00005 -0.00007 -0.00015 -0.00013 0.00005 0.00007 -0.00010 0.00007 -0.00009 0.00008 0.00011 -0.00007 0.00010 -0.00007 0.00094 0.00033 0.00104 0.00043 -0.00004 0.00008 -0.00001 0.00011 0.00003 -0.00008 0.00001 -0.00011 0.00012 0.00000 -0.00005 -0.00017 -0.00011 0.00001 0.00007 0.00018 0.00494 -0.00278 0.00554 -0.00219 -0.00474 -0.00538 0.00292 0.00227 -0.00133 -0.00066 -0.00094 -0.00028 2.42491 2.71966 2.65143 1.92749 2.58933 2.58933 2.63407 2.63987 1.93044 2.69484 2.69484 2.76550 2.71928 2.76551 2.71928 2.72003 2.72003 2.62972 2.06892 2.62971 2.06892 2.62768 2.62870 2.06746 2.62870 2.06746 2.71977 2.06979 2.71978 2.06979 2.06976 2.06976 2.76831 2.06813 2.79830 2.59440 2.06611 2.06581 2.17764 2.07270 2.03284 2.06471 2.10936 2.07814 2.09569 2.09665 2.09663 2.08979 2.05772 2.14831 2.07715 2.05772 2.14831 2.07715 2.14820 2.06082 2.07416 2.14820 2.06083 2.07415 2.10094 2.07285 2.10940 2.10093 2.07282 2.10943 2.02979 2.15852 2.09487 2.10445 2.04589 2.13284 2.10445 2.04589 2.13284 2.10673 2.09362 2.08284 2.10672 2.09362 2.08284 2.10295 2.09718 2.08306 2.10296 2.09717 2.08306 2.13168 2.09506 2.05644 2.15009 2.13564 1.99744 2.11480 2.01431 2.15407 2.11821 2.06236 2.10261 1.57901 -1.57851 -1.56201 1.56366 0.00026 -3.14131 3.14128 -0.00028 0.00246 3.14149 -0.00248 -3.14148 -3.14097 0.00060 -0.00005 3.14152 -0.00050 3.14083 -3.14141 -0.00008 3.12085 -0.02028 -0.00488 3.13717 -3.12087 0.02023 0.00486 -3.13722 0.00120 -3.13781 -3.14083 0.00334 3.13876 -0.00499 -0.00236 3.13707 -0.00115 3.13783 3.14090 -0.00330 -3.13878 0.00491 0.00232 -3.13717 -3.14134 0.00005 -0.00220 3.13920 3.14130 -0.00009 0.00219 -3.13921 0.00019 3.14104 -3.13920 0.00165 -0.00018 -3.14106 3.13927 -0.00160 -3.14084 0.00028 0.00078 -3.14128 0.00003 -3.14153 -3.14136 0.00028 -0.00005 3.14153 3.14134 -0.00027 0.00102 -3.14061 -3.13984 0.00172 -0.00100 3.14061 3.13988 -0.00170 -3.13792 -0.00208 0.00413 3.13997 3.13807 -0.00400 0.00217 -3.13990 -0.00098 3.14110 3.14090 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000042 0.005406 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334757e-06 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 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 20 5 12 23 8 9 12 21 33 6 7 8 10 9 11 13 14 15 24 16 25 19 17 26 18 27 17 28 18 29 30 31 20 32 22 22 34 35 1.2832 1.4393 1.4031 1.02 1.3702 1.3702 1.3941 1.397 1.0216 1.426 1.426 1.4639 1.4389 1.4639 1.4389 1.4394 1.4394 1.3916 1.0948 1.3916 1.0948 1.3905 1.3911 1.0941 1.3911 1.0941 1.4392 1.0953 1.4392 1.0953 1.0953 1.0953 1.465 1.0945 1.4808 1.373 1.0933 1.0932 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 12 8 12 12 21 2 2 6 5 5 8 5 5 9 3 3 6 3 3 7 6 6 15 7 7 16 2 2 4 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 12 12 20 1 1 19 4 4 22 20 20 21 2 2 2 3 4 4 4 5 5 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 22 22 22 12 23 23 9 21 33 33 6 7 7 8 10 10 9 11 11 6 13 13 7 14 14 15 24 24 16 25 25 4 19 19 17 26 26 18 27 27 17 28 28 18 29 29 15 30 30 16 31 31 20 32 32 19 22 22 22 34 34 21 35 35 124.7607 118.7574 116.4819 118.2962 120.8451 119.0628 120.092 120.1236 120.1209 119.7492 117.8902 123.1028 119.007 117.8901 123.1023 119.0075 123.0867 118.0837 118.8294 123.0867 118.0842 118.829 120.3812 118.7558 120.8629 120.381 118.7537 120.8652 116.2651 123.7125 120.0224 120.5803 117.226 122.1937 120.5802 117.2261 122.1936 120.7066 119.942 119.3513 120.7064 119.9423 119.3513 120.4953 120.1417 119.363 120.4956 120.1415 119.3628 122.1575 120.0413 117.8012 123.1929 122.3806 114.4264 121.1745 115.4108 123.4147 121.3741 118.1664 120.4595 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 12 12 23 23 5 5 23 23 9 9 8 8 21 21 33 33 12 12 33 33 2 2 7 7 2 2 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 3 3 6 6 3 3 7 7 6 6 24 24 7 7 25 25 2 2 4 4 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 32 32 1 1 19 19 4 4 34 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 12 12 12 12 8 8 9 9 12 12 12 12 21 21 21 21 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 6 7 6 7 4 19 4 19 6 13 7 14 2 19 2 19 22 34 22 34 8 10 8 10 9 11 9 11 3 13 3 13 15 24 15 24 3 14 3 14 16 25 16 25 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 20 32 20 32 15 30 15 30 16 31 16 31 13 30 13 30 14 31 14 31 1 22 1 22 21 35 21 35 20 35 20 90.4549 -90.4579 -89.504 89.5832 0.0282 -179.9759 179.988 -0.0161 0.1467 180.0103 -0.1473 -180.0105 -180.0157 -0.0118 -0.0055 179.9985 0.0091 180.0145 -180.0012 0.0042 178.7921 -1.1824 -0.2985 179.7269 -178.7928 1.1811 0.2979 -179.7283 0.075 -179.7877 -179.9494 0.1879 179.8381 -0.2849 -0.1362 179.7408 -0.0737 179.7885 179.9514 -0.1864 -179.8388 0.2811 0.1348 -179.7453 -179.9929 -0.0029 -0.1232 179.8668 179.9919 0.0019 0.1227 -179.8672 0.0168 179.9647 -179.8576 0.0903 -0.0164 -179.9653 179.8612 -0.0877 -180.0105 -0.0026 -0.0148 -180.0069 0.0039 -180.0007 -179.9856 0.0098 -0.0045 180.0011 179.985 -0.0095 0.0519 -179.9435 -179.8963 0.1083 -0.0513 179.9432 179.8979 -0.1076 -180.0731 0.0403 -0.0809 180.0325 180.0697 0.0792 -0.0427 -180.0332 0.0198 180.0101 180.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 274.21209999999985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13241 0.85929 0.96716 0.83705 1.12203 1.01351 1.27886 0.26028 0.37544 0.41232 1.15889 0.83127 0.80058 0.74006 0.95300 1.26005 0.98059 0.05246 0.49820 0.19163 1.15965 0.83031 0.88108 0.75359 1.14215 0.93710 0.87598 0.29121 -0.17375 0.27073 1.15900 0.83124 0.82407 0.70320 1.00857 1.18274 0.97814 0.15992 0.45301 0.06886 1.17428 0.81371 0.75332 0.36432 0.82698 0.96571 0.81078 0.01317 -0.04768 0.20393 1.17424 0.81362 0.75891 0.39098 0.92239 0.94318 0.80274 -0.10180 -0.11414 0.16904 1.17424 0.81362 0.75891 0.39109 0.92237 0.94318 0.80271 -0.10169 -0.11413 0.16905 1.17425 0.81371 0.77091 0.31042 0.91381 0.92144 0.80938 0.15698 0.01360 0.20251 1.17425 0.81371 0.77092 0.31037 0.91388 0.92137 0.80938 0.15672 0.01382 0.20248 1.17432 0.81396 0.75062 0.55392 0.93563 0.91947 0.78398 0.19727 0.00795 0.23704 1.17432 0.81396 0.75062 0.55395 0.93564 0.91942 0.78395 0.19726 0.00794 0.23701 1.17430 0.81410 0.77606 0.13378 0.92923 0.83058 0.84165 -0.07188 0.18443 -0.04709 1.17435 0.81395 0.75560 0.53943 0.93429 0.92418 0.77377 0.18935 -0.00208 0.21671 1.17435 0.81395 0.75561 0.53942 0.93429 0.92418 0.77377 0.18943 -0.00218 0.21675 1.17437 0.81405 0.75593 0.53325 0.90995 0.95124 0.76743 0.02332 0.12995 0.20603 1.17437 0.81405 0.75593 0.53328 0.90990 0.95126 0.76742 0.02320 0.13009 0.20605 1.17438 0.81408 0.75717 0.53455 0.90931 0.94780 0.76754 0.02026 0.10060 0.20644 1.17438 0.81408 0.75717 0.53457 0.90932 0.94775 0.76752 0.02042 0.10046 0.20646 1.17420 0.81412 0.73343 0.54901 0.88651 0.87047 0.92281 0.05626 0.29411 0.26250 1.17452 0.81402 0.78694 0.29772 0.88385 0.73097 0.90397 0.06442 0.17393 -0.02243 1.17432 0.81416 0.76391 0.39908 0.89353 0.80349 0.93174 0.08688 0.23601 0.09840 1.17432 0.81407 0.75028 0.52410 0.93624 0.79554 0.91387 0.08293 0.25263 0.06379 0.49222 0.18013 0.51676 0.21091 0.51676 0.21088 0.51512 0.21460 0.51514 0.21456 0.51933 0.23553 0.51934 0.23550 0.51897 0.23625 0.51899 0.23624 0.51395 0.23575 0.49825 0.17242 0.52056 0.24864 0.51263 0.22923 6.3765 0.0011 -1.4635 6.5423 -175.4581 -106.6105 -119.1850 -0.0204 10.0793 0.0039 -41.7069 27.1407 14.5662 -0.0204 10.0793 0.0039 294.6541 0.0517 -0.6900 51.4749 -0.0016 -75.7341 -21.0268 -0.0070 3.2717 -0.0088 -7315.0223 -2543.7045 -502.1776 -0.4885 368.0744 -0.0807 -0.0367 37.2468 0.0125 -1321.6303 -1027.1745 -658.0960 0.1140 -54.7270 0.0268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:15,16,17,18,10,11,13,14,22,21,19,20,6,7,8,9,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s6;s7;s2s4;s8;s9;s10;s11;s13s15;s14s16;s12;s1s19;s4;s20s21;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s4;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.880250 0.000000 8.925463 4.320306 0.000000 4.151054 2.375595 5.062385 0.000000 6.180321 1.439299 2.881158 2.841461 0.000000 6.961092 2.483008 2.492084 3.520522 1.426039 0.000000 6.960984 2.482972 2.492085 3.520107 1.426036 2.466843 0.000000 8.330391 3.804113 1.370230 4.603463 2.475791 1.463877 2.818974 0.000000 8.330305 3.804094 1.370228 4.603155 2.475791 2.818973 1.463881 2.352671 0.000000 6.730077 2.934615 3.775878 3.822448 2.519022 1.438936 3.807110 2.501271 4.254988 0.000000 6.729851 2.934545 3.775883 3.821677 2.519014 3.807107 1.438935 4.254989 2.501280 5.036209 0.000000 3.677021 1.403118 5.259594 1.394091 2.518564 3.406547 3.406529 4.723593 4.723581 3.602864 3.602829 0.000000 9.282410 4.981738 2.409651 5.638790 3.786594 2.499391 4.258378 1.439410 3.661770 2.855734 5.694112 5.820775 0.000000 9.282244 4.981702 2.409655 5.638269 3.786591 4.258377 2.499390 3.661775 1.439410 5.694112 2.855739 5.820747 4.818640 0.000000 7.868499 4.325625 4.223085 4.996638 3.777840 2.456139 4.921821 2.853722 5.049106 1.391619 6.251084 4.931487 2.457297 6.447736 0.000000 7.868205 4.325553 4.223091 4.995759 3.777829 4.921816 2.456135 5.049108 2.853729 6.251082 1.391617 4.931440 6.447736 2.457304 7.374483 0.000000 9.084323 5.185597 3.686128 5.800156 4.279295 2.854270 5.106215 2.458538 4.810539 2.460338 6.530809 5.904775 1.391092 6.078836 1.439180 7.460677 0.000000 9.084064 5.185537 3.686129 5.799394 4.279284 5.106208 2.854261 4.810539 2.458537 6.530804 2.460336 5.904730 6.078833 1.391091 7.460673 1.439184 7.267008 0.000000 2.418862 2.463297 6.616000 2.411769 3.800549 4.657661 4.657887 6.038770 6.038937 4.611693 4.612156 1.390466 7.078042 7.078327 5.890942 5.891466 7.017590 7.018018 0.000000 1.283173 3.806816 7.697551 2.867900 5.017733 5.796474 5.796751 7.126327 7.126540 5.665403 5.665984 2.499577 8.102110 8.102487 6.839383 6.840076 7.981154 7.981729 1.464966 0.000000 3.660545 3.674186 6.298807 1.396957 4.236945 4.827184 4.826692 5.849654 5.849261 4.957233 4.956268 2.427345 6.775151 6.774448 6.002023 6.000837 6.840271 6.839226 2.806044 2.488940 0.000000 2.423701 4.222067 7.474272 2.412968 5.121493 5.791732 5.791480 6.962597 6.962393 5.747677 5.747168 2.822560 7.886738 7.886360 6.823325 6.822680 7.827650 7.827079 2.476464 1.480763 1.373020 0.000000 4.986830 1.019973 4.884044 3.286942 2.127084 3.049840 3.050301 4.358317 4.358630 3.337188 3.338032 2.070126 5.481045 5.481550 4.685079 4.685963 5.611482 5.612214 2.640951 4.099187 4.486706 4.811655 0.000000 5.823884 2.589357 4.669464 3.509341 2.754484 2.187457 4.170786 3.489431 4.919654 1.094832 5.190732 3.044171 3.950559 6.343482 2.167584 6.511272 3.459246 7.008224 3.809686 4.850539 4.547875 5.112745 2.863499 0.000000 5.823633 2.589232 4.669443 3.508514 2.754436 4.170743 2.187432 4.919620 3.489423 5.190689 1.094830 3.044124 6.343447 3.950562 6.511233 2.167603 7.008190 3.459258 3.810250 4.851245 4.546849 5.112201 2.864430 5.111945 0.000000 10.293866 5.931351 2.595748 6.522019 4.643263 3.476592 4.859238 2.170204 3.962554 3.949455 6.255257 6.785431 1.094051 4.869337 3.464774 6.816122 2.180321 6.221453 8.080396 9.090877 7.630861 8.804863 6.437116 5.044228 7.023383 0.000000 10.293718 5.931325 2.595758 6.521579 4.643265 4.859244 3.476593 3.962566 2.170206 6.255262 3.949461 6.785408 4.869344 1.094051 6.816127 3.464779 6.221462 2.180319 8.080637 9.091199 7.630250 8.804530 6.437539 7.023419 5.044231 4.672176 0.000000 7.980855 4.982864 5.317860 5.559152 4.672392 3.450483 5.907898 3.948846 6.125883 2.158196 7.183901 5.441408 3.439470 7.533411 1.095288 8.363557 2.194585 8.518431 6.212896 7.059821 6.421122 7.098467 5.253239 2.499954 7.342086 4.362617 7.911344 0.000000 7.980501 4.982788 5.317866 5.558169 4.672384 5.907895 3.450481 6.125885 3.948853 7.183902 2.158197 5.441365 7.533411 3.439474 8.363559 1.095288 8.518436 2.194587 6.213534 7.060683 6.419740 7.097701 5.254234 7.342129 2.499992 7.911339 4.362619 9.322613 0.000000 9.984675 6.253889 4.567611 6.786832 5.374555 3.949357 6.175057 3.453582 5.780848 3.441852 7.605965 6.930313 2.159846 6.977238 2.194707 8.495914 1.095281 8.220807 7.999940 8.910520 7.748608 8.723226 6.652008 4.352143 8.101673 2.524059 7.003564 2.513113 9.564266 0.000000 9.984379 6.253826 4.567613 6.786014 5.374544 6.175051 3.949349 5.780849 3.453581 7.605960 3.441850 6.930265 6.977235 2.159844 8.495911 2.194708 8.220808 1.095281 8.000411 8.911167 7.747449 8.722582 6.652785 8.101707 4.352162 7.003556 2.524054 9.564261 2.513112 9.134714 0.000000 2.680010 2.726027 7.044195 3.404394 4.163492 5.032294 5.032666 6.449600 6.449880 4.923163 4.923930 2.157554 7.482490 7.482976 6.200485 6.201375 7.379669 7.380405 1.094486 2.199928 3.900530 3.473062 2.470898 4.045932 4.046854 8.502774 8.503192 6.467900 6.468983 8.354420 8.355237 0.000000 5.172634 2.537689 4.194978 1.021584 2.435075 2.964515 2.963769 3.820736 3.820178 3.511422 3.510150 2.090638 4.866794 4.865891 4.598284 4.596845 5.184771 5.183495 3.329334 3.889474 2.103854 3.331957 3.550469 3.502774 3.501505 5.674209 5.673453 5.301470 5.299908 6.175161 6.173815 4.236114 0.000000 4.590209 4.486794 6.407871 2.111286 4.775453 5.223993 5.223213 6.037220 6.036569 5.416510 5.414994 3.381222 6.873385 6.872207 6.315316 6.313389 6.994554 6.992816 3.895925 3.504172 1.093299 2.175731 5.383460 5.172552 5.170992 7.632974 7.631937 6.759315 6.757061 7.841588 7.839640 4.990090 2.380567 0.000000 2.686671 5.314799 8.427892 3.404927 6.180527 6.804626 6.804243 7.928461 7.928143 6.713489 6.712710 3.915778 8.798392 8.797797 7.709243 7.708231 8.703355 8.702453 3.471677 2.217221 2.145262 1.093226 5.894715 6.078848 6.078019 9.692923 9.692392 7.918502 7.917275 9.550354 9.549320 4.385619 4.238959 2.529458 0.000000 0.3940698 0.2127194 0.1521259 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= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 11082 LenP2D= 35886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.80D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -931.572627089234 -931.586111325142 -0.013484235908 -931.551044204972 0.035067120170 -929.972072251989 1.578971952983 -929.972239935087 -0.000167683098 -927.223036355735 2.749203579352 -929.601515200563 -2.378478844828 -926.407743602587 3.193771597976 -931.799177510651 -5.391433908064 -931.688567474416 0.110610036235 -931.916857898442 -0.228290424026 -931.929618021524 -0.012760123082 -931.943796658578 -0.014178637054 -931.945241348575 -0.001444689997 -931.945394472264 -0.000153123689 -931.945432862206 -0.000038389941 -931.945455995732 -0.000023133527 -931.945460553386 -0.000004557654 -931.945461074915 -0.000000521529 -931.945461107643 -0.000000032728 -931.945461111121 -0.000000003478 -931.945461111927 -0.000000000806 -931.945461111948 -0.000000000020 -931.945461111995 -0.000000000048 -931.945461112 24 9.291529099187e+02 -5.451945573734e+03 1.949250711156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50870043e+00 4.47538783e-04 -5.75770847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.070627040 0.000000980 0.036402618 0.043991499 0.000021285 0.023184708 0.031391339 0.000058170 -0.011864313 0.028981317 0.000002742 0.008002541 -0.014921872 -0.000008376 -0.002923580 -0.027516503 -0.002589341 0.010114655 -0.027487104 0.002473982 0.010097587 0.012076787 -0.012518819 -0.004110720 0.012002875 0.012532470 -0.004078696 -0.010458080 0.027509045 0.004041898 -0.010386875 -0.027543113 0.004017715 -0.019812112 -0.000009008 -0.017474151 0.023457138 0.036781325 -0.008657688 0.023422987 -0.036829150 -0.008663801 -0.028467562 -0.002376612 0.010656658 -0.028414622 0.002423977 0.010647543 0.030977179 -0.006960072 -0.011637099 0.030975503 0.007078709 -0.011628548 -0.047500137 0.000013495 -0.011843633 0.054470826 0.000001082 -0.016714217 0.010088124 0.000004194 -0.031201309 -0.010454639 -0.000018479 0.028219770 -0.006629055 -0.000010332 0.004275385 -0.005217392 -0.005391796 0.001516716 -0.005233901 0.005393522 0.001524771 0.003619093 -0.004403494 -0.001281087 0.003651420 0.004404082 -0.001285664 -0.003643476 0.005114019 0.001369125 -0.003658262 -0.005128453 0.001370036 0.004003884 0.004528048 -0.001484949 0.004004298 -0.004556739 -0.001480251 -0.000655649 -0.000002748 0.005268683 0.007779076 -0.000000290 -0.003026227 0.001696973 0.000001082 -0.008724262 -0.005506034 0.000004612 -0.002630217 0.070627040 0.017519201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.980343001065 -931.980363561198 -0.000020560133 -931.980346924335 0.000016636863 -931.980366698880 -0.000019774546 -931.980367492917 -0.000000794037 -931.980367529824 -0.000000036906 -931.980367542245 -0.000000012421 -931.980367543474 -0.000000001230 -931.980367543623 -0.000000000149 -931.980367543621 0.000000000002 -931.980367544 10 9.273721752637e+02 -5.397199963645e+03 1.922940112284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.696310 -14.065404 -14.048021 -14.019240 -10.006392 -9.985360 -9.967095 -9.967082 -9.958486 -9.953010 -9.950612 -9.950599 -9.933622 -9.933616 -9.932722 -9.932718 -9.931590 -9.931585 -9.926913 -9.926906 -9.899951 -9.893483 -0.931819 -0.892650 -0.887949 -0.866893 -0.801519 -0.786383 -0.751503 -0.713624 -0.710541 -0.701433 -0.698265 -0.676627 -0.621994 -0.596156 -0.594958 -0.582630 -0.557431 -0.552666 -0.534439 -0.519996 -0.510210 -0.495242 -0.469594 -0.450508 -0.446435 -0.439591 -0.432180 -0.418526 -0.412366 -0.408418 -0.403230 -0.398902 -0.398331 -0.388840 -0.388215 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1.975333 1.505087 1.653951 1.629464 1.682097 1.637039 1.679303 1.753222 1.712393 1.620451 1.526832 1.612877 1.560861 1.536230 1.678449 1.400094 1.547114 1.192612 1.344323 1.623712 1.563951 1.447537 1.296895 1.297686 1.540951 1.297420 1.206035 1.275166 1.061481 1.520503 1.420260 1.252017 1.399166 0.966877 1.404387 1.465396 1.391674 1.455643 1.251611 2.297822 1.444924 1.093752 1.461767 1.148966 1.203959 1.912130 1.332565 1.580578 1.826352 2.362081 1.518187 1.485818 1.446248 1.728630 1.525648 1.825971 1.626337 1.221019 1.463759 1.763070 1.186683 1.326998 1.965240 1.660301 1.830582 1.162821 1.673163 1.181261 1.166996 1.545601 1.295113 1.376708 1.322744 1.391210 1.689174 1.632029 1.474066 1.447651 1.122205 1.202905 1.707043 1.268052 2.116523 1.503789 1.036863 1.254538 1.430808 1.678832 1.690091 1.337401 1.486729 1.847118 1.355733 1.412128 1.716203 1.673799 1.687926 1.370190 1.483044 1.611958 1.911495 1.696272 1.803933 1.642874 1.570595 1.545062 1.450196 1.875866 2.436494 2.010077 1.555382 1.848300 1.922819 1.807431 1.561615 1.913300 1.536546 2.126899 1.881685 2.130211 2.628943 2.031909 1.587512 2.413484 1.496049 2.205915 2.299968 2.072032 2.461655 1.892501 1.926125 2.778558 1.624670 2.151775 1.573495 1.982930 2.567764 2.371207 2.863238 1.924796 2.397014 2.859243 2.906959 2.266170 1.841223 2.028853 2.924122 2.560920 2.499115 2.644033 2.223517 2.955504 2.260223 2.170135 2.478430 2.399826 2.465282 2.590530 2.289620 2.564655 2.654017 2.348349 2.661910 2.588199 2.867920 2.685279 2.890663 2.965719 2.817369 2.902469 2.944838 2.906358 2.849702 2.914133 2.921012 2.577480 2.740724 2.845064 2.873532 2.836865 2.886249 2.858390 2.704436 2.720473 2.611226 2.912919 2.652589 2.742887 3.041902 2.785236 2.802162 2.748654 2.841903 3.712620 2.896675 3.225014 4.131429 4.054658 5.201981 57.410130 57.407191 57.407058 57.410128 57.401490 57.399564 57.396624 57.398129 57.416748 57.406185 57.399475 57.399326 57.403195 57.403640 57.385583 57.390933 57.382092 57.389859 80.073473 80.071820 80.066879 105.843271 9.273721752636D+02 PT2145.700S Sat Sep 2 23:20:03 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.258358 -0.466743 0.031942 -0.368752 0.121484 0.240841 0.240652 -0.087007 -0.086918 -0.374164 -0.374070 0.434837 -0.319554 -0.319575 -0.265515 -0.265542 -0.232126 -0.232127 -0.563434 0.192085 -0.201520 -0.307774 0.327650 0.272330 0.272357 0.270278 0.270302 0.245143 0.245154 0.244776 0.244779 0.250305 0.329332 0.230802 0.258132 0.00000 -9.98536 -9.96710 -9.96708 -9.95849 -9.95301 -9.95061 -9.95060 -9.93362 -9.93362 -9.93272 -9.93272 -9.93159 -9.93159 -9.92691 -9.92691 -9.89995 -9.89348 -0.93182 -0.89265 -0.88795 -0.86689 -0.80152 -0.78638 -0.75150 -0.71362 -0.71054 -0.70143 -0.69826 -0.67663 -0.62199 -0.59616 -0.59496 -0.58263 -0.55743 -0.55267 -0.53444 -0.52000 -0.51021 -0.49524 -0.46959 -0.45051 -0.44643 -0.43959 -0.43218 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85920 0.97143 0.86426 1.06804 1.01813 1.28154 0.26947 0.39108 0.44106 1.15897 0.83128 0.79793 0.77024 0.92814 1.25461 0.96950 0.07691 0.51264 0.19841 1.15978 0.83021 0.88770 0.78384 1.11398 0.92585 0.87327 0.27775 -0.11817 0.27795 1.15906 0.83121 0.82346 0.72853 1.00205 1.16773 0.97260 0.18222 0.45271 0.07475 1.17434 0.81381 0.74856 0.41608 0.81457 0.94770 0.81010 0.01975 -0.05243 0.20621 1.17435 0.81371 0.75332 0.46581 0.89188 0.92607 0.79072 -0.13569 -0.11785 0.16352 1.17435 0.81371 0.75332 0.46582 0.89186 0.92608 0.79072 -0.13561 -0.11782 0.16354 1.17438 0.81377 0.76556 0.40716 0.88475 0.90158 0.79231 0.14097 0.01968 0.20668 1.17438 0.81377 0.76556 0.40715 0.88480 0.90152 0.79231 0.14083 0.01986 0.20666 1.17436 0.81400 0.75118 0.56195 0.92673 0.90748 0.78451 0.18933 0.02209 0.23739 1.17436 0.81400 0.75119 0.56194 0.92675 0.90746 0.78451 0.18932 0.02211 0.23735 1.17443 0.81411 0.77479 0.21152 0.90840 0.81978 0.81400 -0.08728 0.19428 -0.05556 1.17440 0.81399 0.75634 0.54925 0.92230 0.91228 0.77319 0.17623 0.00746 0.21812 1.17440 0.81399 0.75634 0.54925 0.92228 0.91231 0.77320 0.17630 0.00738 0.21813 1.17442 0.81410 0.75544 0.55081 0.89006 0.94610 0.76404 0.02538 0.12565 0.20600 1.17442 0.81410 0.75544 0.55082 0.89004 0.94612 0.76404 0.02527 0.12578 0.20598 1.17442 0.81412 0.75636 0.55373 0.88993 0.94455 0.76585 0.02904 0.09426 0.20642 1.17442 0.81412 0.75636 0.55373 0.88994 0.94453 0.76586 0.02916 0.09413 0.20643 1.17425 0.81413 0.73689 0.54787 0.87675 0.85541 0.92753 0.03137 0.29139 0.24375 1.17455 0.81407 0.78534 0.28617 0.87286 0.72832 0.90078 0.05361 0.18538 -0.01933 1.17440 0.81420 0.76310 0.44315 0.87417 0.79740 0.91564 0.08645 0.24332 0.09324 1.17438 0.81409 0.75176 0.54415 0.92243 0.78086 0.91563 0.05981 0.25579 0.06718 0.48884 0.18708 0.51253 0.22037 0.51253 0.22034 0.51144 0.21890 0.51144 0.21890 0.51474 0.24822 0.51474 0.24822 0.51456 0.24669 0.51456 0.24669 0.50958 0.24679 0.49077 0.17232 0.51385 0.24965 0.50883 0.24415 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.296738 -0.498628 -0.012162 -0.394318 0.101319 0.274149 0.274025 -0.106837 -0.106841 -0.369032 -0.368983 0.431529 -0.303581 -0.303574 -0.252006 -0.252012 -0.228674 -0.228672 -0.499342 0.218233 -0.205080 -0.286064 0.324083 0.267101 0.267130 0.269663 0.269662 0.237043 0.237045 0.238754 0.238753 0.243633 0.336903 0.236505 0.247016 0.00000 2.76299317e+00 1.30948477e-03 -5.02040980e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0228 0.0033 -1.2761 7.1378 -179.8757 -106.6992 -119.2873 -0.0319 8.2012 0.0129 -44.5883 28.5882 16.0001 -0.0319 8.2012 0.0129 349.3414 0.0645 1.6144 55.4003 0.1128 -74.4529 -23.5356 -0.0196 2.5668 -0.0400 -7809.2038 -2601.5253 -517.5402 -1.6653 367.8082 -0.6463 -0.2307 61.0778 -0.2040 -1364.4153 -1046.7502 -678.2765 0.1860 -52.2027 -0.1698 0 -931.9803675 8.905E-9 9.377E-5 -33.1503316,21.2546399,11.8956917,-0.0237121,6.0973999,0.0095593 C01 [X(C18H13N3O1)] 2.7629932 0.0013095 -0.502041 @ 0.000068498 0.000095659 -0.000043595 -0.000068041 0.000001545 -0.000072008 -0.000009966 0.000000275 0.000009098 -0.000103710 0.000003080 0.000173127 -0.000200821 -0.000007312 0.000110007 0.000391745 -0.000015198 -0.000143624 0.000393749 0.000015889 -0.000150540 -0.000267345 0.000090987 0.000084548 -0.000268425 -0.000092436 0.000082980 -0.000064648 -0.000057887 0.000037710 -0.000064453 0.000058567 0.000037918 0.000234586 0.000013182 -0.000180604 0.000005651 -0.000074711 -0.000002680 0.000006158 0.000074748 -0.000002114 -0.000040214 -0.000000828 -0.000003534 -0.000040506 0.000000686 -0.000003667 0.000050094 0.000002570 -0.000004181 0.000049947 -0.000002884 -0.000003942 -0.000041289 0.000071867 0.000143709 -0.000012260 -0.000251906 0.000077021 -0.000069258 0.000000048 0.000052798 0.000077472 0.000082694 -0.000153267 0.000011740 0.000004119 0.000025013 0.000002655 0.000034711 -0.000001459 0.000002741 -0.000036015 -0.000000822 0.000000712 0.000010747 -0.000003075 0.000000716 -0.000010737 -0.000003250 0.000011505 0.000015003 0.000001401 0.000011542 -0.000014874 0.000001713 -0.000012196 0.000010787 -0.000004310 -0.000012210 -0.000010771 -0.000004621 0.000006295 -0.000004099 -0.000031879 -0.000038154 0.000000853 -0.000020389 -0.000001537 -0.000007973 -0.000042646 -0.000010773 -0.000000386 0.000039167 274.21209999999985 AuxInfo=1/0/N:15,16,17,18,10,11,13,14,22,21,19,20,6,7,8,9,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s6;s7;s2s4;s8;s9;s10;s11;s13s15;s14s16;s12;s1s19;s4;s20s21;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s4;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000150466 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,13,14,22,21,19,20,6,7,8,9,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s6;s7;s2s4;s8;s9;s10;s11;s13s15;s14s16;s12;s1s19;s4;s20s21;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s4;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32661.inp" -scrdir="/scratch/" chk=000150466-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 000150466 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000396 0.000098 0.002830 0.000817 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.210727e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.9073309940 246 580 246 75 75 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 35 35 35 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 0 274.21209999999985 AuxInfo=1/0/N:15,16,17,18,10,11,13,14,22,21,19,20,6,7,8,9,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s6;s7;s2s4;s8;s9;s10;s11;s13s15;s14s16;s12;s1s19;s4;s20s21;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s4;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.880249 0.000000 8.925462 4.320306 0.000000 4.151054 2.375595 5.062385 0.000000 6.180321 1.439300 2.881158 2.841461 0.000000 6.961091 2.483008 2.492083 3.520521 1.426038 0.000000 6.960984 2.482973 2.492084 3.520107 1.426036 2.466842 0.000000 8.330391 3.804113 1.370230 4.603462 2.475790 1.463877 2.818973 0.000000 8.330305 3.804094 1.370228 4.603155 2.475791 2.818973 1.463881 2.352671 0.000000 6.730076 2.934614 3.775878 3.822447 2.519021 1.438936 3.807109 2.501271 4.254988 0.000000 6.729850 2.934545 3.775883 3.821676 2.519014 3.807106 1.438936 4.254988 2.501280 5.036208 0.000000 3.677021 1.403117 5.259594 1.394091 2.518564 3.406546 3.406528 4.723593 4.723580 3.602863 3.602828 0.000000 9.282411 4.981739 2.409650 5.638790 3.786594 2.499391 4.258377 1.439410 3.661770 2.855735 5.694112 5.820775 0.000000 9.282244 4.981703 2.409655 5.638269 3.786591 4.258377 2.499390 3.661775 1.439410 5.694112 2.855740 5.820746 4.818639 0.000000 7.868499 4.325625 4.223085 4.996638 3.777839 2.456140 4.921820 2.853722 5.049106 1.391619 6.251083 4.931487 2.457298 6.447736 0.000000 7.868205 4.325554 4.223091 4.995759 3.777830 4.921816 2.456135 5.049108 2.853730 6.251082 1.391617 4.931440 6.447736 2.457304 7.374483 0.000000 9.084322 5.185597 3.686128 5.800155 4.279294 2.854269 5.106214 2.458538 4.810539 2.460338 6.530808 5.904775 1.391093 6.078836 1.439180 7.460677 0.000000 9.084064 5.185537 3.686129 5.799393 4.279284 5.106208 2.854261 4.810539 2.458537 6.530803 2.460337 5.904729 6.078832 1.391091 7.460673 1.439184 7.267008 0.000000 2.418862 2.463296 6.615999 2.411770 3.800549 4.657661 4.657887 6.038770 6.038937 4.611692 4.612155 1.390466 7.078043 7.078326 5.890942 5.891466 7.017590 7.018018 0.000000 1.283173 3.806816 7.697551 2.867901 5.017733 5.796474 5.796752 7.126327 7.126541 5.665403 5.665984 2.499577 8.102111 8.102487 6.839383 6.840076 7.981154 7.981730 1.464967 0.000000 3.660545 3.674186 6.298807 1.396958 4.236945 4.827184 4.826692 5.849654 5.849261 4.957232 4.956267 2.427346 6.775152 6.774449 6.002023 6.000837 6.840271 6.839226 2.806045 2.488940 0.000000 2.423701 4.222067 7.474271 2.412969 5.121493 5.791732 5.791480 6.962596 6.962393 5.747677 5.747167 2.822560 7.886738 7.886361 6.823325 6.822680 7.827649 7.827079 2.476465 1.480764 1.373020 0.000000 4.986830 1.019973 4.884043 3.286942 2.127084 3.049840 3.050301 4.358317 4.358631 3.337188 3.338032 2.070126 5.481045 5.481550 4.685079 4.685963 5.611482 5.612214 2.640951 4.099187 4.486706 4.811655 0.000000 5.823884 2.589357 4.669463 3.509340 2.754484 2.187457 4.170786 3.489431 4.919654 1.094832 5.190731 3.044171 3.950559 6.343482 2.167584 6.511272 3.459245 7.008224 3.809685 4.850539 4.547875 5.112744 2.863498 0.000000 5.823633 2.589233 4.669443 3.508514 2.754437 4.170742 2.187432 4.919619 3.489422 5.190689 1.094829 3.044124 6.343447 3.950562 6.511233 2.167603 7.008190 3.459258 3.810250 4.851246 4.546849 5.112201 2.864431 5.111944 0.000000 10.293865 5.931351 2.595748 6.522019 4.643262 3.476592 4.859237 2.170204 3.962554 3.949455 6.255257 6.785431 1.094051 4.869337 3.464774 6.816122 2.180321 6.221452 8.080395 9.090877 7.630861 8.804863 6.437116 5.044228 7.023383 0.000000 10.293718 5.931326 2.595758 6.521579 4.643265 4.859244 3.476594 3.962566 2.170206 6.255262 3.949461 6.785407 4.869344 1.094052 6.816127 3.464780 6.221462 2.180320 8.080637 9.091200 7.630250 8.804530 6.437539 7.023418 5.044231 4.672175 0.000000 7.980854 4.982864 5.317860 5.559152 4.672392 3.450483 5.907898 3.948846 6.125883 2.158197 7.183901 5.441409 3.439470 7.533411 1.095288 8.363557 2.194584 8.518431 6.212897 7.059821 6.421122 7.098467 5.253239 2.499954 7.342086 4.362617 7.911344 0.000000 7.980501 4.982789 5.317866 5.558169 4.672385 5.907895 3.450481 6.125885 3.948853 7.183901 2.158197 5.441365 7.533411 3.439474 8.363559 1.095287 8.518436 2.194587 6.213533 7.060683 6.419740 7.097701 5.254234 7.342129 2.499991 7.911339 4.362619 9.322613 0.000000 9.984674 6.253889 4.567611 6.786832 5.374554 3.949358 6.175057 3.453583 5.780848 3.441853 7.605965 6.930313 2.159847 6.977237 2.194707 8.495914 1.095281 8.220807 7.999939 8.910520 7.748608 8.723225 6.652008 4.352143 8.101673 2.524059 7.003564 2.513113 9.564265 0.000000 9.984379 6.253827 4.567614 6.786014 5.374544 6.175051 3.949349 5.780849 3.453581 7.605960 3.441850 6.930264 6.977235 2.159844 8.495911 2.194708 8.220808 1.095281 8.000411 8.911168 7.747449 8.722582 6.652785 8.101707 4.352161 7.003556 2.524055 9.564261 2.513112 9.134714 0.000000 2.680010 2.726026 7.044195 3.404395 4.163493 5.032293 5.032666 6.449600 6.449880 4.923162 4.923930 2.157554 7.482490 7.482976 6.200485 6.201375 7.379668 7.380405 1.094486 2.199928 3.900530 3.473062 2.470898 4.045931 4.046855 8.502774 8.503192 6.467900 6.468983 8.354420 8.355237 0.000000 5.172633 2.537689 4.194977 1.021583 2.435075 2.964515 2.963769 3.820736 3.820178 3.511422 3.510149 2.090638 4.866795 4.865891 4.598284 4.596845 5.184771 5.183495 3.329334 3.889474 2.103854 3.331957 3.550469 3.502774 3.501505 5.674209 5.673453 5.301470 5.299908 6.175161 6.173815 4.236114 0.000000 4.590209 4.486794 6.407870 2.111286 4.775452 5.223992 5.223213 6.037219 6.036569 5.416510 5.414993 3.381222 6.873386 6.872207 6.315315 6.313389 6.994554 6.992816 3.895925 3.504172 1.093298 2.175731 5.383460 5.172552 5.170992 7.632974 7.631937 6.759315 6.757061 7.841588 7.839640 4.990090 2.380566 0.000000 2.686672 5.314798 8.427891 3.404927 6.180527 6.804625 6.804243 7.928460 7.928143 6.713488 6.712709 3.915778 8.798392 8.797797 7.709243 7.708230 8.703355 8.702452 3.471678 2.217222 2.145262 1.093226 5.894715 6.078847 6.078019 9.692922 9.692392 7.918501 7.917275 9.550353 9.549320 4.385620 4.238958 2.529457 0.000000 C18H13N3O 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 0 274.21209999999985 AuxInfo=1/0/N:15,16,17,18,10,11,13,14,22,21,19,20,6,7,8,9,12,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:35O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2;s5;s5;s3s6;s3s7;s6;s7;s2s4;s8;s9;s10;s11;s13s15;s14s16;s12;s1s19;s4;s20s21;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s4;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3940699 0.2127194 0.1521259 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= 12561 NPrTT= 65481 LenC2= 11082 LenP2D= 35886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.80D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -931.619750521463 -931.607213871788 0.012536649676 -931.603338161520 0.003875710268 -929.760302158179 1.843036003340 -929.760410235886 -0.000108077707 -927.310908933029 2.449501302857 -929.436817530737 -2.125908597708 -925.773908490836 3.662909039901 -931.799919099233 -6.026010608397 -931.656686268816 0.143232830417 -931.947548460207 -0.290862191391 -931.963254229795 -0.015705769588 -931.977854044166 -0.014599814371 -931.980122777642 -0.002268733475 -931.980306735275 -0.000183957633 -931.980335210534 -0.000028475259 -931.980350311681 -0.000015101147 -931.980356356144 -0.000006044463 -931.980357707830 -0.000001351686 -931.980357867499 -0.000000159669 -931.980357872924 -0.000000005424 -931.980357874582 -0.000000001658 -931.980357874674 -0.000000000093 -931.980357874660 0.000000000015 -931.980357875 24 9.273722368342e+02 -5.397200137316e+03 1.922940211613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062756. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.40D+03 2.34D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 4.41D+02 5.17D+00. 105 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.27D+00 1.78D-01. 105 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.10D-03 5.56D-03. 92 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.75D-07 5.75D-05. 20 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 6.02D-11 9.17D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.03D-14 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 534 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.351 0.000 296.383 28.499 0.006 132.175 669.578 0.002 652.532 125.671 0.012 254.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3617.200S Sat Sep 2 23:35:23 2017 -18.69631 -14.06540 -14.04802 -14.01924 -10.00639 -9.98536 -9.96709 -9.96708 -9.95849 -9.95301 -9.95061 -9.95060 -9.93362 -9.93361 -9.93272 -9.93272 -9.93159 -9.93158 -9.92691 -9.92691 -9.89995 -9.89348 -0.93182 -0.89265 -0.88795 -0.86689 -0.80152 -0.78638 -0.75150 -0.71362 -0.71054 -0.70143 -0.69826 -0.67663 -0.62199 -0.59616 -0.59496 -0.58263 -0.55743 -0.55267 -0.53444 -0.52000 -0.51021 -0.49524 -0.46959 -0.45051 -0.44643 -0.43959 -0.43218 -0.41853 -0.41237 -0.40842 -0.40323 -0.39890 -0.39833 -0.38884 -0.38822 -0.36000 -0.35039 -0.33831 -0.33349 -0.33279 -0.32868 -0.31390 -0.30851 -0.30766 -0.29923 -0.29302 -0.25670 -0.25035 -0.22732 -0.21400 -0.20881 -0.17949 -0.16073 -0.12995 -0.07380 -0.05680 -0.04502 -0.03621 -0.02818 -0.01162 0.03308 0.04148 0.07021 0.08575 0.08858 0.09551 0.10165 0.10894 0.11304 0.11657 0.11953 0.12495 0.13092 0.13546 0.14066 0.14361 0.14848 0.16165 0.18141 0.18682 0.18756 0.19190 0.19997 0.20705 0.20731 0.21552 0.22229 0.22587 0.23889 0.24455 0.24569 0.25424 0.25485 0.25656 0.26600 0.27172 0.28078 0.28995 0.29135 0.30940 0.31122 0.31700 0.32059 0.32251 0.33158 0.33246 0.33865 0.34020 0.34414 0.34747 0.35271 0.35611 0.35845 0.36419 0.36667 0.37326 0.37352 0.38019 0.38173 0.38890 0.38917 0.39044 0.40727 0.40817 0.41669 0.42556 0.42947 0.43343 0.44113 0.45518 0.46345 0.47417 0.48502 0.48786 0.49612 0.50066 0.51866 0.52666 0.54034 0.54562 0.56140 0.57492 0.58389 0.58786 0.59635 0.60170 0.61312 0.61845 0.62691 0.63914 0.65082 0.66356 0.66486 0.67761 0.69826 0.71453 0.73774 0.74576 0.77238 0.78802 0.79698 0.80071 0.81614 0.83185 0.84040 0.85102 0.86190 0.89133 0.90482 0.91442 0.93369 0.93855 0.94401 0.96157 0.96528 0.97849 0.99366 0.99825 1.00669 1.01409 1.02849 1.06327 1.09718 1.10729 1.12282 1.12946 1.14789 1.14894 1.18799 1.20309 1.22184 1.27586 1.30090 1.30776 1.31076 1.37554 1.44527 1.46218 1.46508 1.49747 1.60134 1.72806 22.24965 22.34544 22.42722 22.48187 22.49505 22.54115 22.54638 22.54810 22.57770 22.60994 22.65587 22.66442 22.66521 22.66872 22.71926 22.73987 22.74787 22.78361 31.47339 31.54959 31.55472 41.60669 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 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.296737 -0.498644 -0.012156 -0.394295 0.101321 0.274158 0.274032 -0.106842 -0.106844 -0.369058 -0.369009 0.431513 -0.303579 -0.303572 -0.251994 -0.252001 -0.228673 -0.228671 -0.499321 0.218226 -0.205106 -0.286045 0.324081 0.267107 0.267136 0.269665 0.269664 0.237041 0.237043 0.238755 0.238755 0.243638 0.336897 0.236502 0.247015 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 O N N N C C C C C C C C C C C C C C C C C C -0.296737 -0.174564 -0.012156 -0.057399 0.101321 0.274158 0.274032 -0.106842 -0.106844 -0.101951 -0.101873 0.431513 -0.033914 -0.033909 -0.014953 -0.014958 0.010082 0.010084 -0.255683 0.218226 0.031396 -0.039030 0.00000 2.77091446e+00 7.82175027e-05 4.56197186e-01 3.01350982e+02 2.06290879e-04 2.96382572e+02 2.84991305e+01 6.39233995e-03 1.32174975e+02 -56.5668 -3.3630 -0.0006 -0.0002 0.0007 4.8341 6.9304 14.9483 53.3096 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.5663 14.6096 53.3088 84.3661 113.4017 143.3446 164.7438 165.1494 190.8657 207.6570 251.1615 276.1354 315.6561 334.9367 396.3094 406.7112 418.9680 437.0490 447.3472 479.9501 500.5160 506.5005 536.7889 564.4345 567.6560 570.3907 587.0592 604.6895 631.0498 639.5524 665.1943 691.4864 707.2072 750.4656 758.9209 783.2750 787.4058 795.4035 814.2534 833.5922 841.8082 854.1170 883.9431 891.1565 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