Gaussian 09 GINC-KIMIK2063 CBGUSER 000145706 EM64L-G09RevD.01 21-Jul-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 272.16819999999984 0 1 AuxInfo=1/0/N:21,20,19,18,16,13,15,12,17,14,7,9,11,8,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s4s6s7;s2s6;s8;s7;s3s12;s11s14;s9;s5s13;s16s17;s2;s3;s5;s12;s13;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22764.inp" -scrdir="/scratch/" chk=000145706.chk nprocshared=4 mem=3GB #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 000145706 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 11 12 12 13 13 14 15 16 16 17 18 19 19 19 20 20 20 21 21 21 8 9 11 19 14 20 10 17 21 8 10 11 9 10 13 12 16 15 14 22 17 23 15 24 18 25 18 26 27 28 29 30 31 32 33 34 35 1.3732 1.3732 1.3622 1.4263 1.3614 1.4266 1.2222 1.3615 1.4266 1.3945 1.4708 1.3973 1.3946 1.471 1.3973 1.3963 1.3964 1.3951 1.3953 1.0852 1.395 1.0867 1.395 1.0874 1.3954 1.0869 1.3951 1.0847 1.0948 1.0945 1.0934 1.0954 1.095 1.0954 1.0954 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 14 17 8 8 10 9 9 10 1 1 6 1 1 7 4 4 6 2 2 6 8 8 14 7 7 17 3 3 12 11 11 14 9 9 18 5 5 13 16 16 17 2 2 2 27 27 28 3 3 3 30 30 31 5 5 5 33 33 34 1 2 3 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 19 20 21 10 11 11 10 13 13 6 12 12 7 16 16 6 7 7 6 15 15 14 22 22 17 23 23 12 15 15 14 24 24 18 25 25 13 18 18 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.2765 117.0345 117.0618 117.0614 118.7098 120.5357 120.7546 118.6963 120.543 120.7607 123.8502 116.489 119.6608 123.8566 116.4886 119.6548 122.8033 120.586 116.6107 122.6529 117.8081 119.539 120.0149 116.6543 123.3309 119.5344 121.0927 119.3729 119.9633 119.9253 120.1114 120.1383 120.093 119.7687 120.0154 120.4017 119.5829 119.9441 119.9059 120.15 120.1025 116.0631 123.8344 111.5336 109.8782 108.2731 109.7468 108.7037 108.6393 111.5708 107.1529 111.5734 106.932 112.316 106.9329 111.5659 111.5725 107.1652 112.2957 106.9384 106.9431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 19 19 11 11 11 20 20 14 14 14 21 21 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 10 10 13 13 9 9 13 13 9 9 10 10 1 1 6 6 1 1 7 7 2 2 6 6 8 8 22 22 7 7 23 23 3 3 12 12 9 9 25 25 5 5 13 13 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 9 9 11 11 19 19 19 14 14 20 20 20 17 17 21 21 21 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 12 7 16 6 15 27 28 29 12 15 30 31 32 13 18 33 34 35 1 12 1 12 4 7 4 7 2 15 2 15 1 16 1 16 4 6 4 6 17 23 17 23 14 22 14 22 18 25 18 25 14 24 14 24 3 15 3 15 5 18 5 18 11 24 11 24 17 26 17 26 16 26 16 26 0.0069 -179.9881 -0.0045 179.9915 -89.9925 89.9643 48.7751 -73.1559 168.3352 -0.0063 -179.9807 -63.2664 -179.9952 63.2734 179.9623 0.0019 63.2596 -63.2486 -179.9991 0.0069 -179.9981 179.9985 -0.0066 179.9634 -0.0221 -0.0281 179.9864 179.9683 0.0122 -0.0404 -179.9965 -0.0116 179.9925 179.9874 -0.0085 -179.9615 0.0243 0.0394 -179.9747 0.0073 -179.9899 -179.9936 0.0092 179.9988 0.0027 0.0035 -179.9926 -179.9859 -0.0012 0.0103 179.995 -179.9729 0.0888 -0.0146 -179.953 -179.9804 -0.006 0.0155 179.9898 -179.9683 -0.008 0.0289 179.9892 179.986 -0.0754 0.0116 179.9502 -0.011 179.9981 -179.9958 0.0133 179.9703 -0.0397 0.0099 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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= 11935 NPrTT= 61908 LenC2= 10165 LenP2D= 32735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00473 0.01005 0.01330 0.01342 0.01625 0.01791 0.01891 0.01993 0.02068 0.02130 0.02139 0.02141 0.02142 0.02144 0.02148 0.02151 0.02152 0.02155 0.02163 0.02171 0.02191 0.02202 0.03102 0.03899 0.04689 0.09634 0.10044 0.10050 0.10712 0.10727 0.10837 0.13417 0.14831 0.15128 0.15523 0.15992 0.15999 0.16000 0.16001 0.16002 0.16012 0.16020 0.16082 0.16132 0.16564 0.20663 0.21767 0.22443 0.23460 0.23595 0.24021 0.24425 0.24576 0.24694 0.24804 0.24975 0.24998 0.25006 0.25300 0.29949 0.32719 0.33767 0.34025 0.34196 0.34199 0.34211 0.34242 0.34308 0.34374 0.34427 0.34670 0.35117 0.35183 0.35201 0.35337 0.35415 0.36372 0.38287 0.39129 0.41310 0.41518 0.42018 0.42574 0.44802 0.45257 0.45826 0.46106 0.46339 0.46368 0.46650 0.47352 0.49411 0.50159 0.51559 0.52639 0.56199 0.77257 0.91935 RFO step: Lambda=-6.59199666D-08. 1 2 3 0.00090105 0.00000124 0.00000000 0.00000117 0.00000011 0.00000011 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 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 2.65638 2.65509 2.63301 2.79540 2.63513 2.77356 2.41310 2.65105 2.76776 2.71202 2.79607 2.74084 2.67856 2.82013 2.67025 2.65843 2.65939 2.65586 2.66686 2.06234 2.66326 2.06661 2.67363 2.06342 2.66090 2.06678 2.69257 2.06674 2.07966 2.09112 2.08073 2.09121 2.07743 2.09146 2.09319 2.09330 2.07795 2.08339 2.10521 2.05544 2.05424 2.07977 2.01346 2.18346 2.11318 2.07058 2.09942 2.13906 1.97673 2.16727 2.11940 2.04159 2.12191 2.17412 2.09120 2.01754 2.19467 1.97864 2.10950 2.06035 2.06728 2.15547 2.10266 2.07445 2.10607 2.16954 2.01151 2.10169 2.11042 2.07807 2.09419 2.08380 2.08377 2.11561 2.01846 2.16852 2.09621 2.09117 2.07885 2.11316 1.91695 1.92749 1.82216 1.92855 1.94640 1.91985 1.93911 1.83307 1.94005 1.91688 1.91653 1.91666 1.94437 1.94477 1.83279 1.91423 1.91309 1.91290 -0.04650 3.07860 -0.05468 3.11214 -0.84993 2.32128 1.47908 -0.65227 -2.71521 -0.00733 -3.11688 -1.06649 -3.13803 1.07338 -3.13203 0.00984 1.06587 -1.07816 3.13546 0.16602 -2.95726 -3.09153 0.06838 2.93765 -0.17633 -0.07580 3.09340 3.08517 -0.08810 -0.18023 2.92969 0.03252 -3.13547 -3.10695 0.00824 -3.03237 0.08302 0.10707 -3.06073 -0.01061 3.12969 3.13308 -0.00980 -3.12690 0.00137 -0.00211 3.12617 3.11594 -0.02089 -0.00038 -3.13721 -3.12529 -0.01781 0.04431 -3.13139 3.12750 -0.04770 -0.00005 3.10794 -3.13605 0.00528 0.00686 -3.13500 3.13793 0.03077 0.02703 -3.08014 -0.00514 3.14032 3.13159 -0.00613 -3.13914 -0.00150 0.00274 3.14038 -0.00001 -0.00001 -0.00002 0.00006 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00000 0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00010 -0.00009 0.00023 -0.00011 -0.00017 -0.00004 -0.00011 -0.00016 -0.00001 0.00015 -0.00002 0.00002 0.00008 -0.00002 0.00000 0.00004 0.00006 0.00001 0.00003 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00012 -0.00003 0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00007 -0.00025 0.00007 0.00006 -0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00004 0.00001 -0.00004 0.00009 -0.00004 -0.00006 0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00007 -0.00005 0.00006 -0.00011 0.00006 0.00001 0.00004 -0.00005 0.00004 -0.00001 -0.00003 0.00003 -0.00005 0.00002 -0.00013 -0.00007 0.00006 0.00003 0.00011 0.00000 0.00004 0.00007 0.00007 -0.00004 -0.00009 -0.00004 0.00006 0.00004 0.00007 -0.00009 -0.00004 -0.00004 -0.00082 -0.00084 0.00067 0.00050 0.00050 0.00074 0.00279 0.00288 0.00289 0.00015 0.00010 0.00017 0.00016 0.00013 -0.00007 -0.00011 0.00006 0.00011 0.00009 0.00049 0.00051 0.00029 0.00031 -0.00005 -0.00002 0.00017 0.00020 0.00027 0.00001 0.00006 -0.00020 -0.00022 -0.00004 -0.00017 0.00001 -0.00008 -0.00011 -0.00013 -0.00016 -0.00004 -0.00005 0.00000 -0.00001 -0.00029 -0.00012 -0.00031 -0.00014 0.00018 0.00023 0.00001 0.00005 -0.00054 -0.00033 -0.00032 -0.00011 -0.00006 -0.00001 -0.00024 -0.00019 0.00002 0.00006 0.00003 0.00007 0.00036 0.00016 0.00031 0.00011 0.00001 0.00006 -0.00004 0.00002 0.00000 -0.00005 -0.00004 -0.00010 0.00003 0.00003 0.00005 0.00012 0.00001 0.00005 0.00003 0.00003 0.00003 -0.00001 -0.00007 -0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00006 0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00005 -0.00001 0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00012 -0.00006 0.00003 -0.00003 0.00008 0.00010 0.00002 0.00004 0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 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0.00042 0.00014 0.00041 0.00013 0.00002 0.00009 -0.00002 0.00005 -0.00009 -0.00016 -0.00013 -0.00021 2.65633 2.65502 2.63296 2.79575 2.63503 2.77344 2.41309 2.65098 2.76763 2.71200 2.79614 2.74079 2.67856 2.82017 2.67023 2.65843 2.65944 2.65591 2.66686 2.06236 2.66325 2.06661 2.67358 2.06343 2.66089 2.06679 2.69256 2.06675 2.07948 2.09110 2.08077 2.09123 2.07745 2.09147 2.09320 2.09331 2.07797 2.08343 2.10499 2.05551 2.05430 2.07972 2.01351 2.18345 2.11312 2.07064 2.09942 2.13904 1.97677 2.16725 2.11944 2.04161 2.12185 2.17410 2.09119 2.01756 2.19477 1.97859 2.10944 2.06037 2.06728 2.15545 2.10264 2.07446 2.10609 2.16948 2.01162 2.10164 2.11049 2.07794 2.09427 2.08379 2.08381 2.11557 2.01852 2.16846 2.09620 2.09120 2.07881 2.11317 1.91669 1.92736 1.82225 1.92856 1.94660 1.91994 1.93918 1.83318 1.94013 1.91681 1.91640 1.91662 1.94443 1.94484 1.83286 1.91412 1.91305 1.91286 -0.04735 3.07782 -0.05385 3.11275 -0.84930 2.32211 1.48150 -0.64959 -2.71263 -0.00712 -3.11668 -1.06616 -3.13772 1.07365 -3.13217 0.00966 1.06611 -1.07786 3.13572 0.16655 -2.95682 -3.09112 0.06870 2.93748 -0.17651 -0.07585 3.09335 3.08552 -0.08797 -0.18002 2.92968 0.03201 -3.13574 -3.10727 0.00817 -3.03219 0.08319 0.10705 -3.06075 -0.01065 3.12960 3.13324 -0.00970 -3.12736 0.00119 -0.00250 3.12606 3.11625 -0.02054 -0.00030 -3.13708 -3.12596 -0.01820 0.04382 -3.13159 3.12750 -0.04769 -0.00034 3.10765 -3.13595 0.00542 0.00701 -3.13481 3.13835 0.03090 0.02745 -3.08001 -0.00512 3.14042 3.13157 -0.00608 -3.13923 -0.00166 0.00261 3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.007093 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.355937e-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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 11 12 12 13 13 14 15 16 16 17 18 19 19 19 20 20 20 21 21 21 8 9 11 19 14 20 10 17 21 8 10 11 9 10 13 12 16 15 14 22 17 23 15 24 18 25 18 26 27 28 29 30 31 32 33 34 35 1.4057 1.405 1.3933 1.4793 1.3945 1.4677 1.277 1.4029 1.4646 1.4351 1.4796 1.4504 1.4174 1.4923 1.413 1.4068 1.4073 1.4054 1.4112 1.0913 1.4093 1.0936 1.4148 1.0919 1.4081 1.0937 1.4248 1.0937 1.1005 1.1066 1.1011 1.1066 1.0993 1.1068 1.1077 1.1077 1.0996 -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 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 8 11 14 17 8 8 10 9 9 10 1 1 6 1 1 7 4 4 6 2 2 6 8 8 14 7 7 17 3 3 12 11 11 14 9 9 18 5 5 13 16 16 17 2 2 2 27 27 28 3 3 3 30 30 31 5 5 5 33 33 34 1 2 3 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 19 20 21 10 11 11 10 13 13 6 12 12 7 16 16 6 7 7 6 15 15 14 22 22 17 23 23 12 15 15 14 24 24 18 25 25 13 18 18 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 119.3692 120.6196 117.7683 117.6993 119.162 115.363 125.1031 121.0762 118.6356 120.2881 122.5591 113.2581 124.1755 121.4329 116.9744 121.5764 124.5679 119.8168 115.5966 125.7451 113.3677 120.8655 118.0495 118.4464 123.4994 120.4735 118.8573 120.6692 124.3054 115.2511 120.418 120.9181 119.0648 119.9883 119.3927 119.391 121.2157 115.649 124.2472 120.1038 119.8152 119.1095 121.075 109.8329 110.4369 104.4018 110.498 111.5206 109.9992 111.1031 105.0272 111.1565 109.8291 109.8088 109.8168 111.4039 111.4273 105.0112 109.6773 109.6121 109.6013 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 19 19 11 11 11 20 20 14 14 14 21 21 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 10 10 13 13 9 9 13 13 9 9 10 10 1 1 6 6 1 1 7 7 2 2 6 6 8 8 22 22 7 7 23 23 3 3 12 12 9 9 25 25 5 5 13 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 9 9 11 11 19 19 19 14 14 20 20 20 17 17 21 21 21 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 12 7 16 6 15 27 28 29 12 15 30 31 32 13 18 33 34 35 1 12 1 12 4 7 4 7 2 15 2 15 1 16 1 16 4 6 4 6 17 23 17 23 14 22 14 22 18 25 18 25 14 24 14 24 3 15 3 15 5 18 5 18 11 24 11 24 17 26 17 26 16 26 16 -2.6644 176.3907 -3.1331 178.3127 -48.6975 132.9996 84.7449 -37.3726 -155.5698 -0.42 -178.5842 -61.1052 -179.796 61.5003 -179.4521 0.5639 61.0699 -61.7738 179.6484 9.5124 -169.4382 -177.1313 3.918 168.3152 -10.1031 -4.3431 177.2386 176.7673 -5.0477 -10.3264 167.8587 1.8633 -179.6492 -178.0153 0.4722 -173.7421 4.7567 6.1345 -175.3667 -0.608 179.3179 179.5124 -0.5617 -179.1583 0.0787 -0.1209 179.1161 178.53 -1.1968 -0.022 -179.7487 -179.0658 -1.0202 2.5389 -179.4156 179.1925 -2.7329 -0.003 178.0716 -179.6824 0.3023 0.393 -179.6223 179.7903 1.7627 1.5488 -176.4788 -0.2947 179.9272 179.4269 -0.3511 -179.8596 -0.086 0.1571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:21,20,19,18,16,13,15,12,17,14,7,9,11,8,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s4s6s7;s2s6;s8;s7;s3s12;s11s14;s9;s5s13;s16s17;s2;s3;s5;s12;s13;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861135 0.000000 4.741794 4.747377 0.000000 4.091919 2.635143 6.373964 0.000000 5.526239 7.632260 9.998289 5.071969 0.000000 2.442050 2.421164 4.145850 2.367477 6.145646 0.000000 2.442182 4.351580 6.396554 2.342507 3.657064 2.503069 0.000000 1.373185 3.685552 3.660468 3.594482 6.343618 1.394512 2.801111 0.000000 1.373187 5.088912 5.978828 3.579017 4.155114 2.800943 1.394575 2.357506 0.000000 2.869846 2.886790 5.616491 1.222233 4.880224 1.470813 1.470997 2.465462 2.465505 0.000000 3.705058 1.362167 3.659724 2.852794 7.364709 1.397343 3.797378 2.424316 4.197556 2.493549 0.000000 2.354968 4.156903 2.387038 4.775021 7.699807 2.412813 4.196316 1.396346 3.612631 3.749996 2.795486 0.000000 3.705135 5.279363 7.785154 2.811464 2.386539 3.797308 1.397256 4.197638 2.424384 2.493712 4.980833 5.591928 0.000000 3.642368 3.643147 1.361432 5.033537 8.703361 2.784418 5.073998 2.417837 4.774049 4.255077 2.417974 1.395323 6.453605 0.000000 4.165068 2.361085 2.386329 4.244700 8.557141 2.412656 4.914406 2.793674 5.006867 3.766823 1.395061 2.417874 6.198503 1.395033 0.000000 2.355038 6.471214 7.094778 4.751841 3.659686 4.196234 2.412868 3.612707 1.396432 3.750137 5.591931 4.708989 2.795575 5.982911 6.350649 0.000000 4.165018 6.619932 8.666618 4.203844 1.361497 4.914175 2.412429 5.006805 2.793620 3.766840 6.198355 6.350510 1.394950 7.388010 7.322968 2.417860 0.000000 3.642482 7.128705 8.366096 4.999948 2.386204 5.073959 2.784443 4.774171 2.417960 4.255283 6.453655 5.982953 2.418072 7.188056 7.388202 1.395372 1.395093 0.000000 5.590961 1.426310 5.459012 3.049194 7.942061 3.261859 4.899300 4.490679 5.722979 3.501343 2.378242 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-0.10925 0.19434 1.17428 0.81405 0.74845 0.54017 0.94318 0.92261 0.79299 0.09509 0.07640 0.27695 1.17431 0.81431 0.74994 0.66594 0.97401 0.90717 0.77582 0.17658 0.17876 0.10820 1.17427 0.81430 0.74904 0.68242 0.99060 0.70532 0.97425 0.23858 0.05457 0.18068 1.17427 0.81430 0.74872 0.67974 0.82262 0.87477 0.97164 0.14100 0.15727 0.17932 0.51463 0.20387 0.50778 0.18831 0.51036 0.21205 0.51614 0.22479 0.51899 0.22116 0.51706 0.25670 0.52005 0.27006 0.51630 0.23997 0.51608 0.25408 0.51576 0.22852 0.51620 0.25554 0.51670 0.26013 0.51682 0.26068 0.51591 0.22932 0.9217 5.5633 -2.1695 6.0420 -92.4952 -113.2245 -123.0649 3.2846 3.0686 5.6340 17.0997 -3.6296 -13.4701 3.2846 3.0686 5.6340 139.8086 28.6839 7.3154 -48.0918 90.3685 -13.3524 -2.1586 -4.8511 -20.2615 -10.5444 -6259.4250 -1960.5477 -194.6192 93.1522 -9.9121 -51.5756 41.7421 -10.2015 -13.7473 -1334.4049 -1305.2835 -390.3118 4.1789 36.5296 -4.1303 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,19,18,16,13,15,12,17,14,7,9,11,8,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s4s6s7;s2s6;s8;s7;s3s12;s11s14;s9;s5s13;s16s17;s2;s3;s5;s12;s13;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002661 0.000000 4.829280 4.704518 0.000000 4.192621 2.983906 6.545307 0.000000 5.612148 7.896288 10.146797 5.049244 0.000000 2.491380 2.531025 4.267801 2.442113 6.180480 0.000000 2.461773 4.590212 6.498158 2.398504 3.692289 2.514814 0.000000 1.405695 3.765374 3.728299 3.699633 6.431358 1.435139 2.834432 0.000000 1.405015 5.318963 6.106577 3.680866 4.207569 2.867709 1.417432 2.426373 0.000000 2.921816 3.123318 5.732158 1.276959 4.898322 1.479614 1.492346 2.513626 2.533761 0.000000 3.759713 1.393327 3.680816 3.042363 7.482813 1.450389 3.893822 2.438543 4.310818 2.600195 0.000000 2.348775 4.237018 2.480794 4.921225 7.780700 2.511341 4.232218 1.406780 3.654094 3.829050 2.851675 0.000000 3.733744 5.565051 7.902681 2.844887 2.380321 3.821631 1.413033 4.246543 2.434231 2.520086 5.104152 5.641246 0.000000 3.650865 3.663747 1.394450 5.195443 8.796112 2.877144 5.127539 2.416145 4.836093 4.342545 2.453627 1.411243 6.526825 0.000000 4.191527 2.338790 2.372644 4.421396 8.662618 2.484018 4.988495 2.789792 5.092791 3.861346 1.405422 2.452584 6.299535 1.414823 0.000000 2.397553 6.716430 7.222871 4.861503 3.763610 4.272949 2.465480 3.689597 1.407286 3.832692 5.712534 4.742873 2.831833 6.039165 6.437488 0.000000 4.211261 6.911006 8.801263 4.252974 1.402877 4.962761 2.450056 5.077986 2.807235 3.816183 6.332889 6.406249 1.409339 7.467829 7.432290 2.451117 0.000000 3.691651 7.409360 8.503931 5.091502 2.499609 5.146414 2.840647 4.855988 2.430689 4.332979 6.590756 6.030586 2.455770 7.260173 7.493180 1.408087 1.424845 0.000000 5.532262 1.479263 5.902612 2.842395 7.556760 3.161087 4.650167 4.492416 5.576217 3.274061 2.495829 5.195912 5.373180 4.815633 3.583000 6.894591 6.726389 7.392688 0.000000 5.051953 6.052993 1.467706 7.565427 10.613869 5.182379 7.104767 4.281511 6.435298 6.602430 4.902082 2.876718 8.511402 2.450652 3.720042 7.343315 9.226238 8.708260 7.202208 0.000000 6.476043 9.279371 11.195066 6.480860 1.464635 7.415962 4.903003 7.478117 5.109539 6.226406 8.775030 8.760853 3.721129 9.884662 9.886401 4.295461 2.454261 2.888013 8.963584 11.520766 0.000000 2.503792 5.328027 2.809927 5.827835 8.111237 3.475200 4.781805 2.152365 3.907187 4.659817 3.941925 1.091342 6.147915 2.209691 3.462468 4.734035 6.711294 6.109151 6.255452 2.613147 8.946625 0.000000 4.619548 5.447957 8.398963 2.514825 2.594729 4.171434 2.164311 4.893587 3.422439 2.713765 5.261887 6.293295 1.093603 7.008211 6.569141 3.925373 2.180489 3.451860 5.085827 9.149603 4.055567 6.922463 0.000000 5.282492 2.509669 2.575058 5.110817 9.616992 3.466893 5.977679 3.881305 6.166245 4.746579 2.158356 3.439367 7.240088 2.176769 1.091915 7.521068 8.427441 8.551938 3.759583 4.039338 10.879710 4.370295 7.412323 0.000000 2.598726 7.388400 7.219185 5.813399 4.675593 4.875473 3.447272 4.001452 2.165028 4.698066 6.261561 4.789497 3.925287 6.171323 6.789215 1.093695 3.451963 2.185209 7.668772 7.119968 4.970933 4.530453 5.018728 7.879770 0.000000 4.558669 8.497544 9.384613 6.166017 2.787771 6.206077 3.934265 5.814125 3.417733 5.426580 7.654127 6.904957 3.452227 8.190336 8.509540 2.162677 2.198859 1.093673 8.466178 9.472847 2.581690 6.860849 4.365459 9.579156 2.507044 0.000000 5.483220 2.122259 6.605972 2.057605 6.710063 3.224463 4.133405 4.634209 5.262067 2.832649 2.974474 5.570083 4.626187 5.405679 4.262991 6.512918 6.002798 6.828138 1.100507 7.845091 8.146233 6.603725 4.183890 4.591416 7.392181 7.894744 0.000000 5.280486 2.134447 5.795711 3.274981 7.512987 3.163614 4.598689 4.315295 5.371971 3.402422 2.677512 4.993583 5.373558 4.715802 3.652748 6.634584 6.631363 7.183808 1.106574 7.004720 8.856302 5.989196 5.219857 3.921619 7.345451 8.223651 1.813423 0.000000 6.598463 2.052026 6.436204 3.769544 8.503855 4.191309 5.727115 5.498490 6.674986 4.337376 3.311947 6.072175 6.382932 5.502199 4.168558 7.994247 7.747174 8.467138 1.101076 7.810499 9.926929 7.143373 5.998674 4.062964 8.768506 9.538455 1.820029 1.808395 0.000000 4.803895 6.360527 2.132685 7.546475 10.315440 5.224812 6.921323 4.205596 6.170956 6.547769 5.139767 2.863753 8.296400 2.772460 4.094458 6.989880 8.931801 8.352152 7.573296 1.106622 11.164836 2.407556 8.981189 4.549851 6.714275 9.072775 8.093895 7.463410 8.253155 0.000000 6.150683 6.748798 2.049237 8.503069 11.703725 6.157417 8.171119 5.344369 7.531671 7.599557 5.715969 3.947424 9.580159 3.322848 4.421378 8.439491 10.318833 9.806512 7.927543 1.099330 12.618757 3.706897 10.188761 4.500877 8.194772 10.564308 8.644870 7.751162 8.430496 1.805126 0.000000 4.817560 6.337194 2.133448 7.683026 10.409525 5.243746 6.997314 4.216012 6.210935 6.633981 5.129631 2.864426 8.389667 2.776113 4.083186 7.017656 9.012426 8.403097 7.323182 1.106754 11.249762 2.402569 9.093618 4.517971 6.711576 9.114816 7.961600 6.964595 7.989099 1.810971 1.805097 0.000000 6.460566 9.609886 11.199286 6.851123 2.134525 7.617234 5.132353 7.543960 5.160056 6.506149 9.008209 8.757720 4.088120 9.933404 10.040832 4.216981 2.778909 2.874752 9.454230 11.431896 1.107670 8.855162 4.546137 11.059826 4.761195 2.379785 8.662654 9.396384 10.446946 10.977025 12.523398 11.199208 0.000000 6.479741 9.545104 11.250447 6.888717 2.134858 7.597807 5.140225 7.554377 5.168814 6.512902 8.976806 8.793544 4.097148 9.966071 10.040745 4.223775 2.784261 2.877413 9.178436 11.506888 1.107727 8.911669 4.557976 11.051263 4.769716 2.376692 8.436364 8.937629 10.160737 11.203636 12.605218 11.132763 1.811161 0.000000 7.475709 9.914011 12.127855 7.027428 2.046598 8.221774 5.722866 8.405640 6.088282 6.943019 9.528944 9.722644 4.426633 10.794212 10.703793 5.362181 3.328159 3.960207 9.502786 12.515985 1.099606 9.962619 4.522724 11.663113 6.067038 3.675348 8.614830 9.442326 10.407723 12.171069 13.611953 12.267878 1.803804 1.803731 0.000000 0.5927437 0.1677445 0.1325308 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= 227 227 227 227 227 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 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 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 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 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 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 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= 11935 NPrTT= 61908 LenC2= 10094 LenP2D= 32425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.18D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.604530639315 -992.089119637287 0.515411002028 -992.641177200463 -0.552057563176 -992.884945868492 -0.243768668029 -992.897218295762 -0.012272427270 -992.913912962427 -0.016694666665 -992.914602903835 -0.000689941408 -992.914648368566 -0.000045464731 -992.914659600418 -0.000011231852 -992.914662739997 -0.000003139579 -992.914666075214 -0.000003335217 -992.914669372718 -0.000003297504 -992.914671507345 -0.000002134627 -992.914671948417 -0.000000441072 -992.914671856727 0.000000091691 -992.914671721716 0.000000135011 -992.914695257973 -0.000023536257 -992.914700786749 -0.000005528776 -992.914700669612 0.000000117137 -992.914700807661 -0.000000138049 -992.914700809705 -0.000000002044 -992.914700810039 -0.000000000335 -992.914700810138 -0.000000000099 -992.914700810105 0.000000000034 -992.914700810 24 9.899110219899e+02 -5.567497306275e+03 1.961354603185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.62628136e-01 2.18875775e+00 -8.53554909e-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 8 8 8 8 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 -0.008302229 0.014245948 -0.000906393 -0.002720269 -0.014952996 0.025715804 -0.027148878 -0.015025781 0.001479185 0.014217550 -0.074037802 0.003544219 0.012239482 -0.031991476 0.002452509 0.037772583 -0.008895069 -0.001780206 -0.008725106 -0.004445712 0.001345296 -0.027652499 0.002910372 0.001076932 0.023291710 0.011016103 -0.001254443 -0.006990196 0.041581244 -0.002181845 -0.025817585 0.013959105 -0.004158052 0.015618481 0.015220986 -0.001790055 0.008397621 -0.006473081 0.000318319 0.016359745 0.010001168 0.000291569 -0.013446345 -0.011330639 0.001615459 0.000844297 0.008844589 -0.000884815 -0.004434778 0.005629539 -0.000437140 -0.012574241 0.024410318 -0.001837857 0.001865177 -0.010555692 -0.012651012 -0.014776077 0.016628128 -0.001188546 0.020461459 -0.001486555 -0.000037861 -0.001239942 0.003862831 -0.000236485 -0.003257971 -0.005129979 0.000593241 -0.003183677 -0.002667724 0.000611481 -0.003222708 0.004573141 -0.000280479 0.005976215 -0.000106058 -0.000069625 0.005780713 0.001506407 -0.005151273 -0.008634664 0.000734893 -0.006439344 0.001914412 -0.003365429 0.003740542 0.007048935 0.004119874 0.003253766 -0.005798001 -0.002662281 0.000297449 0.007000582 0.003552509 -0.004113486 -0.001239130 0.008475747 0.003345111 -0.001400790 0.007915613 -0.004773173 0.001776124 -0.006062241 0.000491208 0.074037802 0.013387974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.944328603346 -992.944327292912 0.000001310434 -992.944372852496 -0.000045559584 -992.944373336530 -0.000000484034 -992.944371689513 0.000001647017 -992.944375527988 -0.000003838475 -992.944375889938 -0.000000361950 -992.944375892216 -0.000000002277 -992.944375892380 -0.000000000165 -992.944375892466 -0.000000000085 -992.944375892518 -0.000000000053 -992.944375893 11 9.883377645626e+02 -5.506031305686e+03 1.931662316231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831464 -18.807661 -18.798749 -18.782111 -18.737331 -9.992313 -9.985651 -9.983700 -9.980996 -9.979716 -9.974807 -9.960830 -9.957357 -9.929208 -9.928617 -9.927497 -9.926506 -9.924486 -9.915363 -9.912358 -9.904972 -1.017197 -0.984434 -0.975086 -0.958935 -0.931615 -0.799767 -0.787141 -0.721966 -0.715563 -0.698310 -0.687829 -0.658909 -0.646450 -0.622783 -0.597657 -0.586617 -0.551243 -0.537023 -0.514409 -0.510530 -0.478813 -0.470849 -0.462990 -0.446994 -0.440678 -0.426748 -0.426103 -0.420360 -0.412485 -0.400056 -0.395165 -0.392233 -0.391840 -0.383259 -0.380236 -0.366325 -0.355309 -0.353740 -0.350614 -0.345192 -0.343016 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0.792813 0.812549 0.816937 0.833527 0.843160 0.854976 0.865314 0.870540 0.891339 0.908597 0.937396 0.940348 0.964078 0.970530 0.975147 0.996167 1.014858 1.017646 1.037948 1.038765 1.046193 1.054441 1.063902 1.072378 1.088876 1.093916 1.098758 1.112063 1.134152 1.149383 1.155496 1.165302 1.189158 1.213438 1.219750 1.264341 1.283475 1.323832 1.350623 1.428410 1.472170 1.675416 1.723126 1.768202 1.794997 1.835021 22.232120 22.416875 22.500006 22.501736 22.506032 22.528179 22.538354 22.557341 22.575918 22.610992 22.677110 22.700710 22.708185 22.719972 22.777355 22.781124 41.513438 41.548086 41.557671 41.570271 41.584257 29.114864 29.116237 29.116439 29.116827 29.117147 15.954758 15.955053 15.956617 15.954092 15.956661 15.956553 15.958207 15.958282 15.952576 15.958302 15.951778 15.954713 15.954077 15.952306 15.952974 15.952397 2.549312 2.544732 2.536573 2.521743 2.612243 1.599947 1.675560 1.725633 1.772313 1.681655 1.762004 1.634722 1.685678 1.673053 1.610451 1.814027 1.649656 1.719765 1.505421 1.695321 1.690660 1.497182 1.641755 1.496354 1.585150 1.478062 1.205286 1.168505 1.306308 1.334069 1.311204 1.433709 1.332818 1.639682 1.362349 1.549762 1.606540 1.547241 1.577581 1.600093 1.638790 1.346650 2.047418 1.776500 2.164423 1.711421 2.004234 1.916568 1.969841 1.448242 1.785137 1.888508 2.388464 1.887708 1.859681 1.629227 1.630607 1.808164 1.910444 2.093749 1.931296 2.188059 2.072215 1.183448 1.246746 1.875647 1.578307 1.539040 1.543779 2.021757 1.388623 1.854467 1.365879 1.472378 1.192032 1.637258 1.209244 2.158110 1.614562 1.865895 1.504143 1.348561 1.414195 1.537099 2.011984 1.136660 1.918638 1.185682 1.513743 1.845606 1.329504 1.390473 1.395628 1.755841 1.822124 1.567501 1.348778 1.538670 1.836671 2.251648 1.698961 1.815621 1.850069 1.851045 1.737030 1.648578 1.535474 1.710431 1.653723 1.448495 1.592210 2.124544 1.820076 1.639471 1.688724 1.980127 2.484823 1.569983 2.253535 2.619933 1.689336 2.361701 1.777238 1.923929 2.089737 2.144171 1.690364 1.686654 1.804998 2.208664 1.905079 2.423826 2.378430 1.677669 2.450402 2.222990 2.082201 3.084249 2.919130 2.606505 2.968543 2.542536 2.309658 2.487672 2.476182 2.446103 2.633158 2.469176 2.675687 2.508905 2.569438 2.546239 2.749985 2.612642 2.248909 2.834931 2.673115 2.758201 2.830402 2.690908 2.857698 2.777577 2.775741 2.750236 2.856719 2.857020 2.756686 2.843896 2.514364 2.597493 2.684954 2.718920 2.828628 2.715883 2.679295 2.904246 2.845623 2.758737 2.945661 2.876519 2.741695 2.833493 2.966107 2.973069 2.756831 2.868088 2.892407 2.910189 2.864493 3.012112 3.110791 5.234635 5.338438 5.379435 5.401918 5.478649 57.411143 57.407382 57.399891 57.401692 57.390491 57.392699 57.404340 57.407994 57.404850 57.405511 57.401851 57.399569 57.401272 57.391496 57.381517 57.387483 105.844469 105.841908 105.842652 105.840018 105.841757 9.883377645626D+02 PT10228.700S 2017-07-21T14:43:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O 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 -0.242192 -0.249913 -0.225041 -0.196968 -0.232197 -0.036925 0.206378 0.249088 0.179461 0.074463 0.325253 -0.618117 -0.512368 0.431551 -0.566138 -0.392814 0.367335 -0.384166 -0.525052 -0.564043 -0.563641 0.281502 0.303907 0.277595 0.259073 0.259845 0.226238 0.209898 0.243724 0.229840 0.255719 0.228261 0.223174 0.222507 0.254764 0.00000 -9.99231 -9.98565 -9.98370 -9.98100 -9.97972 -9.97481 -9.96083 -9.95736 -9.92921 -9.92862 -9.92750 -9.92651 -9.92449 -9.91536 -9.91236 -9.90497 -1.01720 -0.98443 -0.97509 -0.95893 -0.93161 -0.79977 -0.78714 -0.72197 -0.71556 -0.69831 -0.68783 -0.65891 -0.64645 -0.62278 -0.59766 -0.58662 -0.55124 -0.53702 -0.51441 -0.51053 -0.47881 -0.47085 -0.46299 -0.44699 -0.44068 -0.42675 -0.42610 -0.42036 -0.41248 -0.40006 -0.39517 -0.39223 -0.39184 -0.38326 -0.38024 -0.36633 -0.35531 -0.35374 -0.35061 -0.34519 -0.34302 -0.33076 -0.31069 -0.30085 -0.29691 -0.28973 -0.28728 -0.25901 -0.24295 -0.23850 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1.08888 1.09392 1.09876 1.11206 1.13415 1.14938 1.15550 1.16530 1.18916 1.21344 1.21975 1.26434 1.28348 1.32383 1.35062 1.42841 1.47217 1.67542 1.72313 1.76820 1.79500 1.83502 22.23212 22.41687 22.50001 22.50174 22.50603 22.52818 22.53835 22.55734 22.57592 22.61099 22.67711 22.70071 22.70818 22.71997 22.77736 22.78112 41.51344 41.54809 41.55767 41.57027 41.58426 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83146 -18.80766 -18.79875 -18.78211 -18.73733 -9.99231 -9.98565 -9.98370 -9.98100 -9.97972 -9.97481 -9.96083 -9.95736 -9.92921 -9.92862 -9.92750 -9.92651 -9.92449 -9.91536 -9.91236 -9.90497 -1.01720 -0.98443 -0.97509 -0.95893 -0.93161 -0.79977 -0.78714 -0.72197 -0.71556 -0.69831 -0.68783 -0.65891 -0.64645 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13228 0.85936 0.94422 0.90917 0.98388 1.19581 1.26845 0.16105 0.36920 0.45524 1.13230 0.85944 0.94123 0.90124 1.27377 0.98403 1.17727 0.42615 0.18681 0.39302 1.13234 0.85934 0.94691 0.90127 1.10339 1.02405 1.30108 0.31484 0.19505 0.47450 1.13252 0.85918 0.97056 0.87442 1.33096 1.04506 0.99576 0.45964 0.22863 0.36653 1.13233 0.85936 0.94581 0.90249 0.95220 1.16549 1.31097 0.14474 0.36947 0.47687 1.17423 0.81385 0.73804 0.48191 0.90597 0.88151 0.85433 -0.04663 -0.14334 0.28045 1.17430 0.81380 0.74850 0.45333 0.92673 0.89772 0.80595 -0.08425 -0.17530 0.24699 1.17444 0.81369 0.76946 0.39088 0.81893 0.89570 0.81183 -0.04448 -0.06798 0.19242 1.17438 0.81379 0.76930 0.33494 0.78078 0.93034 0.84187 0.00764 -0.03197 0.19376 1.17451 0.81373 0.77904 0.34186 0.92269 0.85738 0.72481 0.03681 0.07521 0.16900 1.17447 0.81384 0.77125 0.35407 0.94898 0.77545 0.79151 -0.05021 -0.03108 0.19123 1.17419 0.81406 0.73607 0.56560 0.89038 0.93913 0.84841 0.13315 0.18494 0.28710 1.17431 0.81397 0.74734 0.59827 0.90213 0.96016 0.76962 0.12188 0.20215 0.21423 1.17448 0.81397 0.77842 0.31738 0.80548 0.92946 0.79228 -0.02870 -0.16096 0.19803 1.17427 0.81403 0.74286 0.58484 0.93580 0.90140 0.81731 0.18760 0.13587 0.24781 1.17432 0.81406 0.74709 0.55516 0.90681 0.94070 0.78581 0.03179 0.16225 0.24074 1.17445 0.81398 0.77283 0.32744 0.79891 0.91909 0.81748 -0.06200 -0.09008 0.19884 1.17433 0.81410 0.74759 0.55395 0.93428 0.90487 0.78988 0.09435 0.05874 0.27189 1.17438 0.81431 0.75007 0.69694 0.94351 0.85325 0.82964 0.18563 0.14680 0.13025 1.17435 0.81431 0.74920 0.69019 0.98089 0.68702 0.96768 0.22818 0.05664 0.18580 1.17435 0.81431 0.74835 0.68776 0.77981 0.89385 0.96193 0.11884 0.17337 0.18455 0.51000 0.21155 0.50447 0.19368 0.50605 0.21165 0.51121 0.23111 0.51477 0.23595 0.50311 0.20487 0.51260 0.28155 0.51416 0.25682 0.51140 0.26080 0.51246 0.23727 0.51151 0.26279 0.51169 0.26744 0.51178 0.26832 0.51258 0.23788 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 O O O O 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 -0.278660 -0.275243 -0.252759 -0.263258 -0.259719 0.059655 0.192233 0.245123 0.185165 0.104965 0.260500 -0.573041 -0.504063 0.380172 -0.541780 -0.358734 0.329061 -0.343993 -0.524767 -0.534255 -0.537119 0.278449 0.301854 0.282297 0.257675 0.249276 0.292014 0.205855 0.229019 0.227799 0.250266 0.225696 0.220871 0.219904 0.249540 0.00000 6.29227931e-01 2.17158684e+00 -8.79062419e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5993 5.5196 -2.2344 6.1657 -93.0753 -111.5401 -124.2438 -0.9909 1.0222 6.1782 16.5445 -1.9204 -14.6241 -0.9909 1.0222 6.1782 168.4955 24.3790 13.6893 -42.4970 104.8341 -8.8583 1.8234 -6.7229 -18.4608 -11.4497 -6309.7314 -2024.8464 -203.0834 32.2122 -8.7314 0.6739 45.3641 25.4532 -13.6016 -1389.0886 -1355.8335 -407.3134 3.7528 29.3232 29.5676 0 -992.9443759 4.735E-9 2.335E-5 12.3004259,-1.4277631,-10.8726629,-0.7367127,0.7600097,4.5933402 C01 [X(C16H14O5)] 0.6292279 2.1715868 -0.8790624 @ 0.000006192 -0.000020777 -0.000038616 -0.000061321 0.000048875 0.000086844 0.000040651 0.000020262 -0.000002533 -0.000012644 -0.000013122 -0.000010000 0.000006773 0.000035166 0.000001425 -0.000039715 0.000009779 -0.000005344 0.000032176 0.000001367 -0.000015516 0.000018201 0.000006289 0.000007965 -0.000045482 -0.000008723 0.000029584 0.000000843 0.000013804 0.000013560 0.000039099 -0.000022536 -0.000035421 -0.000013903 -0.000008627 0.000019074 0.000003446 -0.000002308 -0.000001383 -0.000033350 -0.000007814 0.000010121 0.000005953 0.000036391 -0.000018365 0.000021508 0.000010675 -0.000002373 -0.000005506 -0.000025620 0.000000240 0.000002387 -0.000008268 -0.000002682 0.000099241 -0.000055361 -0.000042367 -0.000002697 -0.000041954 -0.000008451 -0.000032555 -0.000033581 0.000003796 0.000000254 0.000006969 -0.000007172 -0.000002372 0.000002027 0.000006979 0.000001652 -0.000007288 -0.000007682 0.000005979 -0.000000750 0.000001129 0.000000256 -0.000000292 0.000003920 -0.000046101 0.000011956 0.000007101 -0.000009530 0.000016697 0.000011546 0.000000355 -0.000003811 0.000006583 0.000003594 0.000011784 -0.000009531 -0.000001890 0.000016228 -0.000003723 0.000002178 0.000011515 -0.000003127 0.000005117 0.000001070 -0.000002387 0.000004878 0.000001640 0.000005342 0.000006335 -0.000001665 0.000001465 272.16819999999984 AuxInfo=1/0/N:21,20,19,18,16,13,15,12,17,14,7,9,11,8,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s4s6s7;s2s6;s8;s7;s3s12;s11s14;s9;s5s13;s16s17;s2;s3;s5;s12;s13;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000145706 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:21,20,19,18,16,13,15,12,17,14,7,9,11,8,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s4s6s7;s2s6;s8;s7;s3s12;s11s14;s9;s5s13;s16s17;s2;s3;s5;s12;s13;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14646.inp" -scrdir="/scratch/" chk=000145706-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145706 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000143 0.000035 0.014224 0.003590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.519410e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.0868501998 238 560 238 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,19,18,16,13,15,12,17,14,7,9,11,8,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s4s6s7;s2s6;s8;s7;s3s12;s11s14;s9;s5s13;s16s17;s2;s3;s5;s12;s13;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002662 0.000000 4.829280 4.704518 0.000000 4.192621 2.983907 6.545306 0.000000 5.612147 7.896288 10.146796 5.049243 0.000000 2.491381 2.531025 4.267800 2.442114 6.180480 0.000000 2.461774 4.590213 6.498158 2.398504 3.692288 2.514815 0.000000 1.405696 3.765374 3.728299 3.699632 6.431358 1.435139 2.834432 0.000000 1.405015 5.318964 6.106577 3.680866 4.207568 2.867710 1.417433 2.426374 0.000000 2.921817 3.123318 5.732157 1.276959 4.898322 1.479614 1.492346 2.513626 2.533762 0.000000 3.759713 1.393327 3.680816 3.042363 7.482812 1.450389 3.893822 2.438543 4.310818 2.600194 0.000000 2.348775 4.237018 2.480794 4.921225 7.780700 2.511341 4.232218 1.406780 3.654095 3.829050 2.851675 0.000000 3.733745 5.565052 7.902681 2.844887 2.380320 3.821631 1.413033 4.246543 2.434232 2.520087 5.104152 5.641247 0.000000 3.650865 3.663747 1.394450 5.195443 8.796111 2.877144 5.127539 2.416146 4.836094 4.342545 2.453628 1.411243 6.526826 0.000000 4.191527 2.338789 2.372645 4.421396 8.662617 2.484017 4.988495 2.789791 5.092791 3.861345 1.405421 2.452584 6.299535 1.414824 0.000000 2.397552 6.716430 7.222871 4.861502 3.763609 4.272949 2.465480 3.689596 1.407285 3.832691 5.712533 4.742873 2.831833 6.039165 6.437487 0.000000 4.211261 6.911007 8.801263 4.252974 1.402877 4.962761 2.450056 5.077986 2.807234 3.816184 6.332888 6.406249 1.409339 7.467829 7.432289 2.451116 0.000000 3.691651 7.409361 8.503931 5.091502 2.499609 5.146414 2.840647 4.855989 2.430689 4.332979 6.590755 6.030586 2.455770 7.260173 7.493180 1.408086 1.424845 0.000000 5.532262 1.479263 5.902612 2.842395 7.556759 3.161087 4.650166 4.492416 5.576217 3.274060 2.495829 5.195912 5.373180 4.815633 3.582999 6.894590 6.726389 7.392688 0.000000 5.051953 6.052993 1.467706 7.565427 10.613868 5.182379 7.104768 4.281511 6.435298 6.602430 4.902082 2.876718 8.511402 2.450653 3.720043 7.343315 9.226238 8.708260 7.202208 0.000000 6.476044 9.279372 11.195066 6.480860 1.464635 7.415963 4.903003 7.478118 5.109539 6.226407 8.775029 8.760854 3.721129 9.884663 9.886401 4.295461 2.454261 2.888014 8.963584 11.520766 0.000000 2.503792 5.328027 2.809927 5.827835 8.111237 3.475200 4.781805 2.152365 3.907187 4.659816 3.941925 1.091342 6.147915 2.209691 3.462469 4.734035 6.711293 6.109150 6.255451 2.613147 8.946625 0.000000 4.619548 5.447957 8.398963 2.514825 2.594729 4.171435 2.164311 4.893587 3.422439 2.713766 5.261887 6.293295 1.093604 7.008212 6.569140 3.925372 2.180490 3.451860 5.085826 9.149604 4.055567 6.922463 0.000000 5.282493 2.509668 2.575059 5.110817 9.616992 3.466893 5.977679 3.881305 6.166246 4.746579 2.158356 3.439367 7.240088 2.176769 1.091915 7.521068 8.427441 8.551939 3.759583 4.039339 10.879710 4.370295 7.412323 0.000000 2.598726 7.388400 7.219186 5.813399 4.675593 4.875473 3.447272 4.001452 2.165027 4.698066 6.261560 4.789498 3.925287 6.171324 6.789215 1.093695 3.451962 2.185208 7.668771 7.119968 4.970933 4.530453 5.018728 7.879770 0.000000 4.558669 8.497544 9.384613 6.166017 2.787770 6.206077 3.934265 5.814125 3.417732 5.426581 7.654126 6.904958 3.452226 8.190336 8.509540 2.162677 2.198858 1.093672 8.466178 9.472847 2.581690 6.860849 4.365459 9.579156 2.507044 0.000000 5.483220 2.122259 6.605971 2.057605 6.710063 3.224463 4.133405 4.634209 5.262067 2.832648 2.974474 5.570083 4.626187 5.405679 4.262990 6.512917 6.002798 6.828138 1.100507 7.845092 8.146233 6.603724 4.183890 4.591416 7.392180 7.894744 0.000000 5.280487 2.134448 5.795711 3.274981 7.512987 3.163615 4.598689 4.315296 5.371972 3.402422 2.677513 4.993584 5.373558 4.715803 3.652747 6.634584 6.631363 7.183809 1.106575 7.004721 8.856302 5.989196 5.219857 3.921618 7.345452 8.223652 1.813424 0.000000 6.598463 2.052027 6.436204 3.769544 8.503855 4.191309 5.727115 5.498490 6.674987 4.337375 3.311947 6.072175 6.382933 5.502199 4.168557 7.994247 7.747174 8.467138 1.101077 7.810500 9.926929 7.143373 5.998674 4.062964 8.768506 9.538455 1.820030 1.808395 0.000000 4.803896 6.360527 2.132686 7.546475 10.315440 5.224812 6.921324 4.205596 6.170956 6.547769 5.139767 2.863753 8.296401 2.772460 4.094459 6.989881 8.931801 8.352152 7.573296 1.106622 11.164836 2.407556 8.981189 4.549852 6.714276 9.072775 8.093895 7.463411 8.253155 0.000000 6.150683 6.748798 2.049237 8.503069 11.703724 6.157417 8.171119 5.344368 7.531671 7.599557 5.715970 3.947423 9.580159 3.322848 4.421379 8.439491 10.318832 9.806511 7.927543 1.099329 12.618757 3.706897 10.188761 4.500878 8.194772 10.564308 8.644870 7.751162 8.430496 1.805126 0.000000 4.817561 6.337194 2.133448 7.683026 10.409525 5.243746 6.997315 4.216012 6.210936 6.633981 5.129631 2.864426 8.389668 2.776113 4.083186 7.017656 9.012426 8.403098 7.323182 1.106754 11.249762 2.402569 9.093618 4.517971 6.711577 9.114817 7.961599 6.964595 7.989099 1.810971 1.805097 0.000000 6.460567 9.609886 11.199287 6.851123 2.134525 7.617235 5.132353 7.543960 5.160056 6.506149 9.008209 8.757721 4.088120 9.933405 10.040832 4.216981 2.778910 2.874753 9.454230 11.431897 1.107669 8.855163 4.546137 11.059826 4.761195 2.379785 8.662653 9.396385 10.446946 10.977026 12.523399 11.199208 0.000000 6.479741 9.545104 11.250447 6.888717 2.134859 7.597808 5.140225 7.554377 5.168814 6.512903 8.976805 8.793544 4.097147 9.966072 10.040745 4.223775 2.784261 2.877413 9.178436 11.506888 1.107727 8.911669 4.557976 11.051263 4.769715 2.376692 8.436364 8.937629 10.160737 11.203637 12.605218 11.132763 1.811161 0.000000 7.475709 9.914012 12.127855 7.027429 2.046599 8.221775 5.722866 8.405641 6.088282 6.943020 9.528944 9.722645 4.426633 10.794213 10.703792 5.362181 3.328159 3.960208 9.502787 12.515986 1.099606 9.962619 4.522725 11.663114 6.067038 3.675348 8.614830 9.442327 10.407723 12.171070 13.611953 12.267878 1.803803 1.803731 0.000000 C16H14O5 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,19,18,16,13,15,12,17,14,7,9,11,8,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:35OOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1s7;s4s6s7;s2s6;s8;s7;s3s12;s11s14;s9;s5s13;s16s17;s2;s3;s5;s12;s13;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5927437 0.1677445 0.1325308 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= 11935 NPrTT= 61908 LenC2= 10094 LenP2D= 32425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.18D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.649690641608 -992.269126349647 0.380564291961 -992.719973954904 -0.450847605257 -992.915738305117 -0.195764350213 -992.930713326946 -0.014975021829 -992.943368094765 -0.012654767820 -992.944207392901 -0.000839298135 -992.944266712614 -0.000059319713 -992.944284406284 -0.000017693670 -992.944286288992 -0.000001882708 -992.944352160779 -0.000065871787 -992.944354111614 -0.000001950835 -992.944353289839 0.000000821776 -992.944355761411 -0.000002471572 -992.944355828855 -0.000000067444 -992.944355830827 -0.000000001972 -992.944355830941 -0.000000000114 -992.944355831020 -0.000000000079 -992.944355831035 -0.000000000015 -992.944355831 19 9.883378811809e+02 -5.506031471486e+03 1.931662384274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 7.95D+02 1.78D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.67D+02 2.44D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.55D+00 9.31D-02. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 8.85D-04 2.83D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.56D-07 3.74D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.96D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.89D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.959 6.281 220.166 1.131 -5.899 91.834 575.279 35.057 515.130 1.645 -41.774 147.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3661.200S 2017-07-21T14:59:11.000+02:00 -18.83146 -18.80766 -18.79875 -18.78211 -18.73733 -9.99231 -9.98565 -9.98370 -9.98099 -9.97972 -9.97480 -9.96083 -9.95736 -9.92921 -9.92862 -9.92749 -9.92650 -9.92448 -9.91537 -9.91236 -9.90497 -1.01720 -0.98443 -0.97509 -0.95893 -0.93161 -0.79977 -0.78714 -0.72197 -0.71556 -0.69831 -0.68783 -0.65891 -0.64645 -0.62278 -0.59766 -0.58662 -0.55124 -0.53702 -0.51441 -0.51053 -0.47881 -0.47085 -0.46299 -0.44699 -0.44068 -0.42675 -0.42610 -0.42036 -0.41248 -0.40006 -0.39516 -0.39223 -0.39184 -0.38326 -0.38024 -0.36633 -0.35531 -0.35374 -0.35061 -0.34519 -0.34302 -0.33076 -0.31069 -0.30085 -0.29691 -0.28973 -0.28728 -0.25901 -0.24295 -0.23850 -0.20973 -0.20776 -0.19677 -0.18818 -0.09418 -0.05014 -0.04175 -0.03039 0.01697 0.03061 0.03730 0.04627 0.05980 0.07956 0.08489 0.09174 0.09411 0.11369 0.11755 0.13176 0.13960 0.14355 0.14539 0.15597 0.15944 0.16185 0.16229 0.16390 0.17514 0.17896 0.18554 0.18873 0.20148 0.20258 0.21407 0.22134 0.22183 0.22467 0.22936 0.23775 0.24474 0.25213 0.25633 0.26173 0.26433 0.27805 0.28295 0.28426 0.28618 0.29404 0.29691 0.30632 0.30975 0.31877 0.32764 0.32972 0.33792 0.34085 0.34288 0.35242 0.36059 0.36383 0.37223 0.37946 0.38417 0.39214 0.39721 0.40370 0.41000 0.41552 0.42430 0.42753 0.43600 0.44217 0.45138 0.46008 0.47184 0.48463 0.50130 0.50951 0.52219 0.52520 0.54028 0.56605 0.57843 0.58110 0.59713 0.59919 0.61393 0.63110 0.64282 0.66785 0.67366 0.69020 0.73130 0.73974 0.74496 0.76953 0.77748 0.79093 0.79281 0.81255 0.81693 0.83354 0.84315 0.85498 0.86531 0.87054 0.89133 0.90859 0.93740 0.94035 0.96407 0.97053 0.97514 0.99619 1.01486 1.01766 1.03795 1.03877 1.04620 1.05444 1.06390 1.07238 1.08888 1.09391 1.09876 1.11206 1.13416 1.14939 1.15549 1.16529 1.18917 1.21343 1.21975 1.26434 1.28348 1.32384 1.35063 1.42841 1.47217 1.67542 1.72313 1.76820 1.79499 1.83502 22.23212 22.41687 22.50001 22.50174 22.50604 22.52818 22.53835 22.55734 22.57592 22.61099 22.67711 22.70071 22.70818 22.71997 22.77736 22.78112 41.51344 41.54809 41.55767 41.57027 41.58426 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 O O O O 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 -0.278667 -0.275247 -0.252747 -0.263262 -0.259735 0.059660 0.192210 0.245182 0.185177 0.104967 0.260514 -0.573028 -0.504070 0.380111 -0.541782 -0.358741 0.329130 -0.344031 -0.524788 -0.534228 -0.537080 0.278440 0.301858 0.282294 0.257669 0.249272 0.292011 0.205860 0.229027 0.227791 0.250261 0.225688 0.220856 0.219891 0.249537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.278667 -0.275247 -0.252747 -0.263262 -0.259735 0.059660 0.192210 0.245182 0.185177 0.104967 0.260514 -0.294587 -0.202212 0.380111 -0.259488 -0.101072 0.329130 -0.094759 0.202111 0.169512 0.153204 0.00000 5.53690238e-01 -2.17805254e+00 9.13339382e-01 3.32959488e+02 6.28074465e+00 2.20165974e+02 1.13066955e+00 -5.89934093e+00 9.18340778e+01 -7.7048 -2.2120 0.0006 0.0007 0.0007 5.7643 33.6045 40.9099 77.9307 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 33.5968 40.8992 77.9291 85.2249 101.5744 114.8194 129.2875 141.5679 176.6557 179.1550 200.4545 223.6415 232.2433 236.1041 255.9754 271.0425 291.7091 312.4774 324.5039 357.1031 377.4528 399.1562 440.2064 446.7412 503.2932 529.8573 534.8673 551.0993 556.4674 586.0027 602.0070 635.2607 674.1800 679.2488 699.0114 723.2702 735.6083 795.7211 811.6809 830.0885 837.7671 866.4837 874.2068 921.2488 932.7508 940.1832 951.4939 1000.0620 1022.0396 1043.1617 1097.2548 1105.8370 1111.1801 1112.0937 1132.1861 1138.3479 1154.1760 1159.0978 1164.7898 1187.5965 1199.4623 1241.0119 1253.4062 1273.3156 1292.8430 1373.1119 1399.1823 1410.7206 1422.7825 1432.1458 1436.8186 1437.5908 1450.7313 1463.7443 1466.7610 1467.7012 1468.7033 1471.8581 1476.0041 1489.5221 1538.1784 1562.2437 1587.2167 1621.6610 1636.0920 2957.2973 2968.1319 2979.0399 3045.0081 3059.8290 3092.0211 3124.6220 3127.0977 3132.5417 3156.2150 3174.0402 3176.1082 3188.2598 3191.9680 4.6173 4.2661 3.0249 3.2970 2.1658 4.5710 2.6817 2.5076 4.0544 3.6840 1.6233 4.2681 1.4295 2.4299 2.5140 4.1874 5.6418 5.2759 6.3760 4.6550 6.0257 6.4953 3.5307 5.9297 8.1872 6.3496 5.8599 4.9807 4.7492 5.4577 4.8777 3.7681 6.6243 3.9192 6.0013 3.6865 6.4007 4.2355 1.5645 1.6196 7.0630 3.9187 2.1933 1.4967 6.5820 1.3577 8.4302 3.6406 3.1913 4.2984 3.1045 1.2506 1.2587 1.2591 1.5574 1.6755 1.4486 1.5839 1.4741 2.0794 1.8703 1.8894 5.6190 2.9767 4.1801 4.7732 6.9139 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