Gaussian 09 GINC-KIMIK2069 CBGUSER 000175522 EM64L-G09RevD.01 21-Sep-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 156.09449999999998 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,12,2,3,1/CRV:9.3,11.1/rA:30OOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s1;s2s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27470.inp" -scrdir="/scratch/" chk=000175522.chk nprocshared=4 mem=3800MB #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 000175522 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 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 4 11 12 30 12 5 7 13 6 14 15 8 16 17 9 18 19 10 20 21 22 23 24 25 26 27 12 28 29 1.4284 1.4185 1.3569 0.981 1.2219 1.5341 1.5335 1.0976 1.5337 1.0962 1.0964 1.529 1.0964 1.0969 1.5198 1.0989 1.0928 1.5205 1.0962 1.0962 1.0938 1.094 1.0953 1.0945 1.0947 1.0946 1.5035 1.0949 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 5 5 7 4 4 4 6 6 14 5 5 5 8 8 16 4 4 4 9 9 18 6 6 6 10 10 20 7 7 7 22 22 23 8 8 8 25 25 26 1 1 1 12 12 28 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 11 30 5 7 13 7 13 13 6 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 3 11 11 111.2699 111.9114 108.4576 108.0614 108.9575 113.0687 108.8628 109.3568 112.2201 110.184 109.6176 107.1482 109.7948 107.7526 111.2556 110.1237 109.3553 109.2877 109.5688 107.1585 113.8646 107.3566 113.6352 107.0171 110.3649 103.8337 111.4975 109.86 109.8817 109.2232 109.0516 107.2244 111.933 111.8183 109.6763 108.6575 106.9337 107.6125 110.2575 111.0067 110.9871 108.084 108.0879 108.3119 109.7951 110.162 112.3749 108.8695 103.7761 111.6333 123.9858 110.202 125.8122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 30 30 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 28 28 29 29 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 11 11 11 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 5 7 13 12 28 29 3 11 6 14 15 6 14 15 6 14 15 9 18 19 9 18 19 9 18 19 8 16 17 8 16 17 8 16 17 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 3 2 3 2 3 178.5195 -58.5692 60.1579 -179.9933 -60.1045 65.0551 -0.0203 -179.9871 -60.7298 58.5783 176.9965 179.4414 -61.2505 57.1678 57.6918 176.9999 -64.5819 -62.9371 178.7976 64.5785 57.1186 -61.1467 -175.3658 178.5902 60.3248 -53.8943 -178.8916 59.7762 -57.7229 60.0372 -61.295 -178.794 -56.7186 -178.0508 64.4501 178.3115 -60.4563 57.281 -59.8692 61.3631 179.1004 57.2677 178.5 -63.7627 -65.0867 57.1004 176.3945 53.3732 175.5603 -65.1457 165.7274 -72.0855 47.2085 179.9456 -60.3085 60.2073 58.3433 178.0893 -61.3949 -58.5409 61.2051 -178.2791 178.6065 -1.3595 57.9332 -122.0329 -61.0754 118.9586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5443 LenP2D= 18105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.32D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00220 0.00296 0.00313 0.00366 0.00410 0.00495 0.00501 0.00893 0.02222 0.03482 0.03543 0.03570 0.03683 0.04105 0.04233 0.04730 0.04818 0.04851 0.04881 0.05013 0.05529 0.05540 0.05630 0.05649 0.06561 0.07563 0.07971 0.08331 0.08400 0.08461 0.08712 0.11118 0.12207 0.12233 0.12280 0.12413 0.14237 0.15313 0.15954 0.16000 0.16006 0.16041 0.16071 0.16091 0.18178 0.19782 0.21802 0.21993 0.22143 0.22436 0.22645 0.23788 0.25837 0.26724 0.29105 0.29530 0.29774 0.29927 0.30385 0.31253 0.31922 0.33830 0.33965 0.34041 0.34072 0.34092 0.34110 0.34120 0.34184 0.34192 0.34278 0.34287 0.34290 0.34337 0.34415 0.34492 0.34718 0.35290 0.42284 0.44039 0.48159 0.51346 0.95440 RFO step: Lambda=-1.66608102D-08. 1 2 0.00065272 0.00000038 0.00000024 0.00000002 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 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 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 2.80952 2.73148 2.66281 1.88077 2.34817 2.90511 2.92607 2.11079 2.91904 2.09205 2.09629 2.91942 2.09128 2.09957 2.91764 2.09538 2.09570 2.91793 2.09601 2.09754 2.08700 2.08777 2.08801 2.08957 2.09134 2.09028 2.87971 2.10562 2.09733 1.99193 1.90572 1.83634 1.94911 1.88032 1.99503 1.90622 1.89322 1.97763 1.89338 1.89327 1.90663 1.92090 1.86873 1.96713 1.89566 1.91212 1.91716 1.90531 1.86360 1.99192 1.88252 1.90246 1.92121 1.91110 1.84902 1.96912 1.90220 1.91088 1.91077 1.91201 1.85536 1.94562 1.93059 1.93539 1.87860 1.88048 1.89096 1.94751 1.93753 1.93435 1.88120 1.88273 1.87779 1.90138 1.95438 1.96837 1.87562 1.89070 1.87016 2.14337 1.89687 2.24277 2.90614 -1.20324 0.87403 -2.73619 -0.66396 1.44715 0.01835 -3.10465 -1.15937 0.96107 2.98525 2.97920 -1.18354 0.84064 0.85492 2.97537 -1.28363 -1.05694 3.08557 1.08556 1.02524 -1.11543 -3.11544 -3.12654 1.01597 -0.98404 3.08153 0.95300 -1.07658 0.96854 -1.15999 3.09362 -1.07850 3.07615 1.04658 3.13327 -1.02357 0.99913 -1.03357 1.09277 3.11547 1.00434 3.13069 -1.12979 -1.16688 0.92271 3.02112 0.95254 3.04213 -1.14265 2.97852 -1.21508 0.88333 3.13206 -1.05229 1.03346 1.01056 3.10940 -1.08804 -1.01762 1.08121 -3.11622 -2.93130 0.23026 1.23099 -1.89063 -0.78422 2.37734 0.00003 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00019 0.00015 0.00015 0.00018 0.00014 -0.00025 -0.00027 -0.00023 -0.00030 -0.00031 -0.00027 -0.00027 -0.00029 -0.00024 0.00014 0.00023 0.00019 0.00017 0.00026 0.00022 0.00012 0.00022 0.00017 0.00003 0.00001 0.00004 0.00004 0.00002 0.00005 0.00001 0.00000 0.00003 -0.00013 -0.00013 -0.00009 -0.00009 -0.00015 -0.00015 0.00003 0.00000 -0.00009 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00003 0.00012 0.00004 0.00003 -0.00005 0.00007 0.00002 -0.00004 -0.00002 0.00003 0.00003 -0.00002 0.00001 -0.00005 -0.00001 -0.00006 0.00005 0.00000 0.00004 0.00001 -0.00004 0.00003 0.00003 -0.00008 0.00005 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00005 0.00007 0.00006 0.00000 0.00014 -0.00014 -0.00021 -0.00020 -0.00022 0.00012 0.00004 0.00007 0.00004 0.00011 -0.00032 -0.00026 -0.00026 -0.00029 -0.00023 -0.00023 -0.00025 -0.00019 -0.00019 0.00025 0.00015 0.00017 0.00027 0.00016 0.00018 0.00022 0.00011 0.00013 0.00005 0.00000 0.00003 -0.00002 -0.00007 -0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00005 0.00003 0.00001 0.00003 0.00001 0.00023 0.00020 0.00023 0.00033 0.00030 0.00033 0.00034 0.00032 0.00035 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00013 -0.00011 -0.00010 -0.00012 0.00063 0.00070 0.00070 0.00077 0.00063 0.00070 0.00010 0.00003 -0.00011 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00003 -0.00003 0.00011 0.00010 0.00003 -0.00012 0.00007 0.00006 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00005 0.00007 -0.00007 0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00006 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00007 0.00000 -0.00002 0.00000 0.00012 0.00003 0.00007 -0.00010 -0.00091 -0.00089 -0.00093 -0.00024 -0.00032 -0.00022 0.00001 0.00009 -0.00053 -0.00051 -0.00049 -0.00044 -0.00042 -0.00040 -0.00045 -0.00042 -0.00040 0.00014 0.00006 0.00005 0.00014 0.00005 0.00005 0.00014 0.00005 0.00005 0.00017 0.00016 0.00014 0.00014 0.00012 0.00011 0.00016 0.00015 0.00013 -0.00028 -0.00027 -0.00026 -0.00027 -0.00027 -0.00025 -0.00026 -0.00026 -0.00024 0.00037 0.00043 0.00042 0.00049 0.00056 0.00055 0.00047 0.00054 0.00052 -0.00007 -0.00007 -0.00007 -0.00009 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 0.00050 0.00057 0.00061 0.00068 0.00048 0.00056 2.80962 2.73151 2.66270 1.88077 2.34818 2.90511 2.92604 2.11078 2.91904 2.09205 2.09630 2.91941 2.09128 2.09957 2.91766 2.09539 2.09570 2.91795 2.09601 2.09754 2.08699 2.08776 2.08801 2.08957 2.09134 2.09028 2.87981 2.10559 2.09731 1.99204 1.90582 1.83637 1.94899 1.88039 1.99509 1.90619 1.89320 1.97763 1.89340 1.89329 1.90664 1.92086 1.86872 1.96711 1.89567 1.91212 1.91718 1.90529 1.86361 1.99196 1.88259 1.90239 1.92121 1.91105 1.84903 1.96912 1.90221 1.91087 1.91077 1.91200 1.85537 1.94563 1.93061 1.93533 1.87863 1.88046 1.89097 1.94752 1.93752 1.93434 1.88121 1.88273 1.87780 1.90135 1.95432 1.96837 1.87561 1.89071 1.87028 2.14339 1.89694 2.24267 2.90522 -1.20413 0.87310 -2.73643 -0.66429 1.44692 0.01837 -3.10456 -1.15991 0.96056 2.98476 2.97876 -1.18396 0.84025 0.85448 2.97495 -1.28404 -1.05680 3.08563 1.08561 1.02538 -1.11537 -3.11539 -3.12641 1.01603 -0.98399 3.08170 0.95316 -1.07644 0.96867 -1.15987 3.09372 -1.07834 3.07630 1.04671 3.13300 -1.02384 0.99888 -1.03384 1.09251 3.11523 1.00408 3.13043 -1.13003 -1.16652 0.92314 3.02154 0.95303 3.04269 -1.14210 2.97899 -1.21454 0.88385 3.13199 -1.05236 1.03339 1.01048 3.10931 -1.08812 -1.01772 1.08112 -3.11632 -2.93080 0.23083 1.23159 -1.88995 -0.78374 2.37790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.003227 0.000653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.247548e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 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 4 11 12 30 12 5 7 13 6 14 15 8 16 17 9 18 19 10 20 21 22 23 24 25 26 27 12 28 29 1.4867 1.4454 1.4091 0.9953 1.2426 1.5373 1.5484 1.117 1.5447 1.1071 1.1093 1.5449 1.1067 1.111 1.5439 1.1088 1.109 1.5441 1.1092 1.11 1.1044 1.1048 1.1049 1.1058 1.1067 1.1061 1.5239 1.1142 1.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 12 1 1 1 5 5 7 4 4 4 6 6 14 5 5 5 8 8 16 4 4 4 9 9 18 6 6 6 10 10 20 7 7 7 22 22 23 8 8 8 25 25 26 1 1 1 12 12 28 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 11 30 5 7 13 7 13 13 6 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 3 11 11 114.1289 109.1897 105.2145 111.6757 107.7345 114.3068 109.2182 108.4735 113.31 108.4827 108.4763 109.2417 110.0594 107.0701 112.7081 108.6135 109.5562 109.8453 109.1661 106.7766 114.1283 107.8604 109.003 110.0771 109.4982 105.9412 112.8225 108.9878 109.4856 109.4793 109.5501 106.3042 111.4756 110.6148 110.8897 107.6357 107.7434 108.3438 111.5844 111.0122 110.8299 107.7851 107.8725 107.5893 108.941 111.978 112.7791 107.4653 108.3294 107.1524 122.8059 108.6825 128.5015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 4 30 30 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 28 28 29 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 4 4 4 11 11 11 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 5 7 13 12 28 29 3 11 6 14 15 6 14 15 6 14 15 9 18 19 9 18 19 9 18 19 8 16 17 8 16 17 8 16 17 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 3 2 3 2 166.5094 -68.9404 50.0784 -156.7719 -38.0423 82.9154 1.0515 -177.8831 -66.4273 55.0651 171.0423 170.6958 -67.8119 48.1654 48.9836 170.4759 -73.5468 -60.5583 176.7904 62.198 58.742 -63.9092 -178.5017 -179.1377 58.2111 -56.3814 176.5585 54.6029 -61.6834 55.493 -66.4626 177.2512 -61.7937 176.2507 59.9644 179.5232 -58.6461 57.2462 -59.2194 62.6112 178.5035 57.5446 179.3752 -64.7325 -66.8574 52.8672 173.0973 54.5764 174.301 -65.4689 170.6565 -69.6189 50.6112 179.4539 -60.2918 59.2128 57.901 178.1553 -62.3401 -58.3053 61.949 -178.5464 -167.9513 13.193 70.5303 -108.3254 -44.9326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,12,2,3,1/CRV:9.3,11.1/rA:30OOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s1;s2s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.579943 0.000000 2.720798 2.277639 0.000000 1.428433 4.695979 4.144413 0.000000 2.404438 5.969769 4.934262 1.534063 0.000000 2.925141 6.300464 5.001496 2.546573 1.533690 0.000000 2.397960 4.936260 4.794216 1.533475 2.558992 3.922138 0.000000 4.331943 7.735122 6.230801 3.900342 2.527882 1.528969 5.086706 0.000000 2.961935 5.357695 4.907156 2.558773 3.058335 4.487819 1.519845 5.409742 0.000000 5.290154 8.394831 6.793651 5.066594 3.881736 2.520595 6.402505 1.520460 6.812176 0.000000 1.418533 2.347488 2.429670 2.350057 3.689090 4.224462 2.777030 5.691313 3.468156 6.563438 0.000000 2.391089 1.356897 1.221857 3.677189 4.791214 5.070261 4.147198 6.457569 4.497944 7.143468 1.503501 0.000000 2.064919 4.836102 4.592188 1.097619 2.155663 2.759315 2.161501 4.172091 3.491860 5.161654 2.597601 3.982216 0.000000 2.651767 6.147061 4.873796 2.171477 1.096155 2.131930 2.822869 2.729569 2.733571 4.144800 3.989549 4.904187 3.067833 0.000000 3.352736 6.836573 5.978660 2.164479 1.096440 2.166411 2.782516 2.744005 3.357801 4.154096 4.501029 5.735412 2.513739 1.771060 0.000000 2.598347 5.693517 4.157596 2.794646 2.170587 1.096428 4.226800 2.155777 4.671061 2.756227 3.864964 4.416472 3.107427 2.472320 3.075004 0.000000 3.276272 6.393019 5.371070 2.766837 2.161116 1.096872 4.197510 2.159702 5.069084 2.740111 4.355605 5.285226 2.525223 3.043972 2.522021 1.764903 0.000000 3.331946 5.932229 5.854763 2.136492 2.779718 4.191004 1.098919 5.191236 2.120173 6.555709 3.763390 5.191706 2.459299 3.170869 2.553062 4.738446 4.355729 0.000000 2.740242 4.400845 4.762945 2.211217 3.525601 4.749816 1.092812 6.031458 2.158737 7.265358 2.528271 3.891208 2.511360 3.848153 3.777857 4.946228 4.883836 1.725151 0.000000 4.491158 7.886885 6.202870 4.204659 2.773355 2.162927 5.229867 1.096219 5.237727 2.147337 5.904233 6.558194 4.719899 2.519726 3.086227 2.496978 3.067390 5.412527 6.230166 0.000000 4.911573 8.409631 7.078565 4.176474 2.748371 2.163202 5.189115 1.096219 5.573547 2.145138 6.235592 7.175124 4.354390 3.060195 2.507888 3.064723 2.517518 5.059498 6.167166 1.764957 0.000000 3.445281 6.257828 5.501465 2.879880 2.794579 4.237024 2.179022 4.877066 1.093777 6.345985 4.265389 5.267107 3.854876 2.231904 2.938403 4.545296 4.946267 2.433924 3.069833 4.582068 4.952675 0.000000 2.657837 4.707665 4.069778 2.817330 3.382947 4.604076 2.177776 5.576506 1.094002 6.877397 3.086776 3.802803 3.822461 2.908864 3.965803 4.527950 5.270205 3.052460 2.600396 5.310491 5.938260 1.777300 0.000000 3.917305 5.807390 5.655641 3.494663 4.074908 5.543577 2.151903 6.433094 1.095319 7.863348 4.154845 5.144837 4.300150 3.770429 4.215654 5.760674 6.072970 2.478321 2.413668 6.245995 6.511306 1.758966 1.766836 0.000000 6.266918 9.428701 7.750290 5.989248 4.681184 3.471282 7.237950 2.159189 7.535191 1.094493 7.581030 8.153993 6.134668 4.815412 4.818597 3.756146 3.746571 7.318520 8.158476 2.473722 2.472367 6.948400 7.631856 8.558838 0.000000 5.530441 8.508344 7.113565 5.212520 4.194501 2.782909 6.601411 2.168746 7.232081 1.094687 6.688936 7.340877 5.073519 4.701301 4.365665 3.125394 2.549500 6.683188 7.383121 3.066009 2.500804 6.858290 7.367598 8.267148 1.772026 0.000000 5.158022 7.987918 6.236319 5.235239 4.211416 2.781794 6.634287 2.168466 6.976229 1.094641 6.378676 6.734533 5.391723 4.367810 4.724432 2.565839 3.094852 6.956626 7.436498 2.504304 3.064257 6.595638 6.869698 8.059981 1.772033 1.774700 0.000000 2.069197 2.589435 3.124428 2.611405 4.008998 4.379876 3.175591 5.905134 4.208923 6.661614 1.094859 2.126967 2.375184 4.558090 4.700809 4.118047 4.231646 3.966603 2.794369 6.303855 6.381269 4.985437 4.026422 4.852896 7.721162 6.606533 6.530278 0.000000 2.093485 2.534079 3.043914 2.681509 4.084463 4.924939 2.458663 6.336755 2.977510 7.359003 1.091587 2.057598 3.054253 4.265768 4.766779 4.687302 5.124092 3.461940 1.928078 6.465201 6.782816 3.950139 2.627405 3.424567 8.334883 7.530954 7.244345 1.808725 0.000000 4.329042 0.981003 2.408188 5.547919 6.732742 6.961266 5.832932 8.344129 6.128922 8.911721 3.227245 1.948593 5.727887 6.835272 7.653681 6.247391 7.093633 6.855881 5.336689 8.442295 9.091880 6.996770 5.375292 6.572980 9.929817 9.060193 8.403056 3.503063 3.436001 0.000000 1.1381649 0.4259616 0.3369683 -9.94352 -9.88962 -9.88255 -9.87644 -9.87613 -9.87262 -9.86753 -1.04032 -0.96529 -0.94921 -0.73808 -0.70725 -0.68971 -0.65692 -0.60484 -0.57165 -0.55502 -0.51055 -0.50513 -0.46669 -0.45897 -0.44144 -0.41546 -0.41208 -0.40616 -0.39399 -0.37232 -0.36354 -0.35802 -0.35153 -0.33829 -0.32497 -0.31890 -0.31100 -0.30177 -0.28900 -0.28314 -0.28021 -0.27562 -0.26889 -0.25314 -0.23177 -0.20813 -0.03967 0.03289 0.06844 0.08654 0.09296 0.10183 0.10329 0.12044 0.12513 0.14020 0.14701 0.15326 0.15507 0.16155 0.17163 0.17653 0.17866 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-0.25265 -0.05684 -0.37655 0.20543 0.12468 -0.04781 0.18465 0.29848 0.20051 0.01114 -0.01492 -0.04642 -0.07099 -0.01588 0.02399 0.01772 0.01047 0.01406 -0.01040 0.00675 0.00681 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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13229 0.85941 0.93824 0.91877 0.98855 1.21248 1.24967 0.16612 0.37778 0.40139 1.13227 0.85947 0.94979 0.86715 1.04536 1.19789 1.23907 0.23682 0.41701 0.46285 1.13251 0.85918 0.97916 0.83732 1.26304 1.08575 1.04174 0.42060 0.30222 0.27251 1.17441 0.81401 0.74446 0.53647 0.85680 0.80158 0.90610 -0.01645 0.01286 0.11437 1.17424 0.81413 0.72499 0.63225 0.86808 0.89309 0.92236 0.09981 0.13276 0.20136 1.17426 0.81422 0.72469 0.60549 0.88135 0.88465 0.91084 0.06787 0.12473 0.17268 1.17423 0.81419 0.72414 0.62461 0.92000 0.88614 0.88225 0.19721 0.14056 0.10853 1.17426 0.81426 0.72596 0.58881 0.87681 0.88479 0.91385 0.09865 0.09833 0.18746 1.17419 0.81438 0.72470 0.67545 0.92955 0.92522 0.87539 0.24685 0.21773 0.12580 1.17422 0.81433 0.72665 0.66999 0.91521 0.88752 0.92013 0.21318 0.15701 0.22562 1.17424 0.81414 0.74833 0.58853 0.78087 0.94723 0.93235 0.03090 0.13681 0.15363 1.17457 0.81393 0.81004 0.19717 0.81606 0.84421 0.80925 0.10852 0.15403 0.13707 0.52530 0.27940 0.51700 0.25885 0.51744 0.28639 0.51511 0.24360 0.51949 0.30364 0.51711 0.26782 0.52301 0.25311 0.51936 0.27702 0.52010 0.28874 0.51658 0.25166 0.51328 0.24911 0.51525 0.27175 0.51642 0.26792 0.51579 0.27460 0.51525 0.26752 0.51409 0.25705 0.51664 0.25825 0.47621 0.13521 1.0349 -1.8758 1.9472 2.8950 -64.8957 -74.7043 -76.0834 3.6531 0.8996 2.2648 6.9988 -2.8098 -4.1890 3.6531 0.8996 2.2648 90.5221 8.7580 3.7978 23.5900 29.0872 -9.6274 3.4010 0.7729 6.7492 5.4695 -2749.4536 -1124.4860 -265.3870 251.2458 -56.3579 85.7152 -4.4658 -1.6148 -9.6790 -624.6199 -564.2592 -243.5073 -7.1659 13.2573 7.8730 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 0 156.09449999999998 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,12,2,3,1/CRV:9.3,11.1/rA:30OOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s1;s2s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.632592 0.000000 2.807161 2.329572 0.000000 1.486734 4.831542 4.196806 0.000000 2.402782 5.991113 4.819315 1.537320 0.000000 2.981272 6.169976 4.606848 2.574642 1.544691 0.000000 2.511675 5.367569 5.242495 1.548411 2.592410 3.964372 0.000000 4.342314 7.540026 5.745549 3.949731 2.572005 1.544889 5.162432 0.000000 3.070204 5.884181 5.648718 2.595357 3.131918 4.616625 1.543950 5.548167 0.000000 5.351139 8.108703 6.142212 5.147296 3.952235 2.573221 6.501400 1.544101 6.994684 0.000000 1.445438 2.383990 2.494766 2.461024 3.728559 4.201700 3.076764 5.649305 3.784390 6.507217 0.000000 2.416905 1.409099 1.242596 3.742240 4.726015 4.825663 4.543998 6.154693 5.058446 6.748327 1.523875 0.000000 2.114172 4.855012 4.390187 1.116983 2.177492 2.737236 2.177452 4.213730 3.537176 5.207890 2.629977 3.875558 0.000000 2.574247 6.159061 4.868922 2.160562 1.107068 2.176878 2.890250 2.777659 2.849490 4.226550 3.997770 4.871829 3.080351 0.000000 3.367666 6.921063 5.893533 2.162135 1.109311 2.189090 2.738546 2.841005 3.310727 4.269244 4.586453 5.718745 2.585120 1.782458 0.000000 2.587606 5.398531 3.621962 2.767509 2.168411 1.106657 4.263412 2.184530 4.849746 2.817920 3.703722 4.020686 2.965493 2.537113 3.091576 0.000000 3.447741 6.343192 4.978624 2.839425 2.183902 1.111042 4.223038 2.179022 5.172254 2.795850 4.422256 5.095314 2.546959 3.095092 2.523166 1.780139 0.000000 3.446205 6.330889 6.197876 2.163382 2.851847 4.213148 1.108825 5.289186 2.188301 6.647406 4.032844 5.519650 2.467115 3.318590 2.554191 4.750884 4.305447 0.000000 2.775225 4.842125 5.196260 2.178472 3.530285 4.744357 1.108997 6.070738 2.180979 7.316356 2.776213 4.282599 2.472850 3.873659 3.757503 4.893367 4.879738 1.770547 0.000000 4.406815 7.627379 5.739793 4.214041 2.799224 2.175311 5.305643 1.109162 5.382811 2.180990 5.792749 6.222108 4.726848 2.546278 3.181850 2.526691 3.091592 5.552083 6.257545 0.000000 4.954482 8.324132 6.684201 4.250990 2.796317 2.182365 5.255107 1.109971 5.650724 2.182507 6.272985 6.966392 4.472333 3.081470 2.611305 3.099052 2.541023 5.156318 6.231808 1.775818 0.000000 3.548225 6.714159 6.149935 2.928198 2.889603 4.388515 2.202719 5.042291 1.104391 6.554642 4.547122 5.742666 3.920184 2.401282 2.885835 4.772536 5.049055 2.514740 3.105547 4.778800 5.026328 0.000000 2.704168 5.221161 4.940056 2.808167 3.395084 4.711361 2.192144 5.663197 1.104798 7.029071 3.350659 4.406790 3.825866 2.923085 3.878967 4.698711 5.385724 3.106393 2.591025 5.373529 5.961745 1.783134 0.000000 4.030494 6.437922 6.507328 3.545204 4.172829 5.680404 2.195729 6.596077 1.104926 8.062163 4.501261 5.797938 4.357813 3.918329 4.203287 5.939966 6.172319 2.575523 2.473086 6.428453 6.617779 1.784462 1.791593 0.000000 6.315232 9.129406 7.094890 6.085283 4.771290 3.537788 7.358460 2.205251 7.725568 1.105750 7.528377 7.754816 6.215384 4.905955 4.968337 3.830622 3.816013 7.454180 8.237205 2.528605 2.532645 7.165884 7.775143 8.774025 0.000000 5.668520 8.289734 6.471699 5.325970 4.277339 2.844149 6.699315 2.198743 7.405459 1.106687 6.699090 6.991514 5.155014 4.793766 4.477004 3.189536 2.612978 6.739719 7.445207 3.108043 2.547945 7.040640 7.531879 8.447356 1.787458 0.000000 5.186611 7.578317 5.478061 5.289399 4.273428 2.832678 6.732582 2.196011 7.195935 1.106129 6.241431 6.238453 5.371327 4.461596 4.829018 2.626400 3.147743 7.042536 7.459743 2.546017 3.107376 6.859933 7.066652 8.293014 1.788000 1.785532 0.000000 2.129869 2.701903 3.106759 2.608123 3.975310 4.331338 3.245021 5.861415 4.315017 6.631202 1.114244 2.140784 2.293489 4.509451 4.691812 3.954345 4.266282 3.988486 2.797902 6.201312 6.404377 5.085210 4.123410 4.968529 7.700725 6.638013 6.433386 0.000000 2.136196 2.510546 3.246321 2.951360 4.311375 5.057613 3.000572 6.466088 3.473412 7.448846 1.109861 2.148892 3.265425 4.444194 5.064887 4.651570 5.333787 4.011313 2.443594 6.518706 7.013863 4.409250 2.976937 3.963960 8.436898 7.684705 7.225461 1.789623 0.000000 4.372274 0.995261 2.411802 5.654591 6.698849 6.720728 6.292282 8.012966 6.750674 8.440664 3.259943 1.974347 5.676547 6.822664 7.680164 5.845628 6.911055 7.266812 5.817273 8.067414 8.873585 7.532311 6.019228 7.333670 9.436203 8.640797 7.798682 3.582368 3.461095 0.000000 0.9131030 0.4690968 0.3300828 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5436 LenP2D= 17993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.61D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.294589897873 -578.419282931921 -0.124693034048 -578.519545316712 -0.100262384791 -577.751511852577 0.768033464135 -578.587945460598 -0.836433608022 -578.658421568691 -0.070476108093 -578.664260348050 -0.005838779358 -578.664637714683 -0.000377366633 -578.664675183369 -0.000037468686 -578.664677192029 -0.000002008660 -578.664693650862 -0.000016458833 -578.664693828988 -0.000000178126 -578.664693753131 0.000000075857 -578.664693896082 -0.000000142951 -578.664693901464 -0.000000005382 -578.664693901570 -0.000000000107 -578.664693901596 -0.000000000025 -578.664693901604 -0.000000000008 -578.664693902 18 5.766555464423e+02 -2.840425717685e+03 9.409042204955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 498073600 MDV= 422991730 LenX= 422991730 LenY= 422966953 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.07152393e-01 -7.37977162e-01 7.66069483e-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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000461851 0.025284385 -0.018680115 0.025964161 -0.009304042 0.019701037 -0.007892422 0.024953602 -0.028681518 -0.006782978 -0.022602209 -0.002515874 0.006429562 0.010710743 0.000100313 -0.001252934 -0.005849831 -0.002084023 -0.018607012 -0.017741637 0.007434500 0.001894561 0.002702929 0.003143357 0.006177617 -0.004088606 -0.005495212 -0.005613645 0.002233542 -0.001928687 0.008598555 0.010091051 -0.004163127 -0.021292149 -0.006791414 0.007131621 -0.001467908 0.001132485 0.013014278 0.002442074 -0.003314954 -0.005859321 -0.002478015 -0.005898755 0.003522179 0.005143886 0.003200416 -0.001645925 -0.000821518 0.002543902 0.008307449 -0.004544321 -0.004650451 0.005122367 0.006457648 0.003000315 0.004215520 0.000887824 -0.002735845 -0.007519940 -0.003915202 -0.007412976 0.002067963 -0.005077583 0.000697258 -0.003169089 0.001721234 0.005527229 -0.004636439 0.003666706 -0.006032540 -0.001803460 -0.007476642 0.002815702 -0.001987498 -0.000582677 0.002123456 0.007021619 0.003335140 0.006055371 -0.002088819 0.005099090 -0.003219212 0.011780502 0.005096343 -0.011412861 0.005203420 0.005352453 0.007982946 -0.005507080 0.028681518 0.009115971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.680025423166 -578.680055405871 -0.000029982705 -578.680055120907 0.000000284964 -578.680055632824 -0.000000511917 -578.680055722658 -0.000000089834 -578.680055748166 -0.000000025508 -578.680055748480 -0.000000000314 -578.680055748523 -0.000000000043 -578.680055748512 0.000000000011 -578.680055749 9 5.758041699782e+02 -2.813325186667e+03 9.279472372155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 498073600 MDV= 422991730 LenX= 422991730 LenY= 422966953 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814805 -18.773347 -18.765824 -10.042725 -9.966321 -9.950479 -9.898552 -9.886938 -9.881685 -9.881649 -9.877152 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0.952457 0.974941 0.987302 1.011691 1.033602 1.047079 1.058145 1.075603 1.080458 1.091827 1.103150 1.113590 1.119381 1.121997 1.145522 1.176460 1.198879 1.227837 1.231839 1.316456 1.335632 1.348113 1.498412 1.559860 1.662323 1.761920 22.370793 22.475154 22.548331 22.575183 22.605965 22.633337 22.657661 22.670653 22.699649 41.439662 41.509661 41.548005 29.116446 29.117119 29.117547 15.957432 15.957401 15.960219 15.957685 15.956630 15.957604 15.958955 15.957926 15.957714 2.509994 2.701742 2.633699 1.441048 1.366500 1.631356 1.463133 1.480543 1.517999 1.754896 1.260741 1.443685 1.424777 1.452666 1.211077 2.285272 1.102758 0.984202 1.213422 1.463802 1.155489 1.474079 1.237228 1.946055 1.217131 1.236584 1.230718 1.165149 1.167628 2.384291 1.330774 1.539390 1.082833 1.762026 2.442783 2.213937 2.281987 1.736966 1.585652 1.519099 1.043500 1.200566 1.143185 1.242181 1.238382 1.611030 1.807636 1.408219 0.981953 1.266119 1.060770 1.488408 1.266097 1.158433 1.277745 0.947413 1.419858 1.178087 1.292554 1.174042 1.429952 1.433908 1.285140 1.491240 1.487142 1.671866 1.274735 1.542105 1.279827 1.659133 1.474882 1.456564 1.275005 1.662371 2.010461 1.702474 1.708456 1.890963 1.489095 1.479681 1.821679 2.352599 2.109336 2.281761 2.344922 2.426852 2.471021 2.288274 2.546784 1.784638 2.046541 2.125612 2.468338 2.412088 2.481582 1.740175 2.299828 2.939541 2.708443 2.526033 2.735690 2.989922 3.088366 3.023487 2.852506 2.841249 3.049545 3.094525 2.800594 3.045716 2.616969 2.851463 2.938306 2.561952 2.615122 2.591137 2.671049 2.729887 2.733185 2.637581 2.605433 2.628616 2.641363 2.755840 2.659131 2.814810 2.857548 2.689454 2.959255 4.809723 5.108316 5.220160 57.407270 57.415166 57.398092 57.401691 57.406756 57.398333 57.376306 57.381620 57.377207 105.855616 105.844187 105.845454 5.758041699782D+02 PT2096.400S 2017-09-21T10:47:34.000+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 O O O C C C C C C C C C H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81480 -18.77335 -18.76582 -10.04273 -9.96632 -9.95048 -9.89855 -9.88694 -9.88169 -9.88165 -9.87715 -9.87245 -1.02106 -0.94579 -0.93587 -0.73334 -0.69962 -0.67976 -0.65176 -0.60088 -0.56127 -0.54916 -0.50766 -0.50482 -0.46000 -0.44070 -0.43818 -0.41371 -0.40390 -0.40018 -0.39137 -0.36799 -0.35905 -0.35404 -0.34922 -0.34100 -0.32346 -0.31815 -0.31092 -0.29777 -0.28974 -0.28149 -0.27769 -0.27417 -0.26800 -0.25891 -0.23769 -0.21015 -0.05495 0.02892 0.05732 0.08199 0.09144 0.09517 0.10473 0.11139 0.11911 0.12957 0.13744 0.14729 0.14834 0.15342 0.15866 0.16253 0.17259 0.17374 0.18180 0.18873 0.19531 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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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13239 0.85936 0.94287 0.93070 1.00002 1.21211 1.19885 0.19954 0.40294 0.39640 1.13238 0.85938 0.95390 0.89057 1.05633 1.13201 1.25346 0.28787 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0.27790 0.51153 0.27556 0.51107 0.28220 0.51054 0.27220 0.50600 0.27261 0.50825 0.25634 0.47257 0.14377 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 O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.275171 -0.428565 -0.200353 0.051676 -0.447188 -0.353077 -0.415116 -0.351523 -0.698391 -0.699039 -0.302746 0.165296 0.183845 0.223103 0.188023 0.240749 0.171019 0.207897 0.206313 0.198523 0.185838 0.226253 0.234182 0.211084 0.212909 0.206726 0.217262 0.221397 0.235410 0.383662 0.00000 3.92422535e-01 -7.17913042e-01 7.19111556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9974 -1.8248 1.8278 2.7687 -68.1755 -74.4085 -74.6467 4.8763 0.5977 1.1981 4.2348 -1.9983 -2.2364 4.8763 0.5977 1.1981 69.7071 1.5000 0.7055 33.5580 30.1101 -7.7002 11.2101 0.9550 5.9731 2.8145 -2697.8970 -1445.5097 -230.6420 198.5325 -55.5553 91.1511 -15.4425 -24.8576 -27.2987 -595.1762 -506.8727 -287.5863 -17.2322 2.1969 7.2393 0 -578.6800557 2.965E-9 1.311E-5 3.1484362,-1.4856978,-1.6627384,3.6253737,0.4443662,0.8907765 C01[X(C9H18O3)] 0.3924225 -0.717913 0.7191116 @ 0.000023771 -0.000009585 -0.000011626 -0.000044049 0.000005831 -0.000006673 -0.000022568 0.000014501 -0.000008584 -0.000028929 -0.000011984 0.000017120 0.000004243 0.000011995 -0.000002183 -0.000005993 -0.000002747 -0.000008302 -0.000013140 0.000000483 -0.000003835 0.000008422 -0.000005652 -0.000003303 0.000011042 -0.000004550 -0.000003471 -0.000007108 0.000004715 -0.000006002 -0.000006973 -0.000010319 0.000015934 0.000086815 -0.000004881 0.000032603 -0.000004121 -0.000005780 -0.000001470 -0.000000145 0.000000529 -0.000001822 -0.000005443 -0.000003371 -0.000000217 0.000001803 0.000002262 0.000002668 -0.000000889 0.000002885 0.000001487 0.000000746 -0.000003648 0.000002677 0.000002054 0.000006756 0.000002035 0.000001059 -0.000000145 -0.000005796 0.000000708 -0.000001191 -0.000004942 0.000002212 0.000001567 -0.000003172 0.000002801 0.000000018 0.000002816 -0.000003497 0.000000623 0.000006661 0.000001312 0.000001055 -0.000007282 -0.000001290 -0.000000873 -0.000004619 0.000003281 -0.000000112 -0.000004186 -0.000004793 0.000005544 -0.000004523 -0.000008482 0.000002366 0.000001420 0.000007149 0.000003707 0.000006586 156.09449999999998 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,12,2,3,1/CRV:9.3,11.1/rA:30OOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s1;s2s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000175522 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,12,2,3,1/CRV:9.3,11.1/rA:30OOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s1;s2s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11363.inp" -scrdir="/scratch/" chk=000175522-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 000175522 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000074 0.000021 0.017079 0.007448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.188836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.8937224817 156 360 156 48 48 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 30 30 30 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 0 156.09449999999998 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,12,2,3,1/CRV:9.3,11.1/rA:30OOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s1;s2s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.632593 0.000000 2.807161 2.329572 0.000000 1.486734 4.831543 4.196806 0.000000 2.402783 5.991114 4.819316 1.537320 0.000000 2.981273 6.169977 4.606848 2.574641 1.544691 0.000000 2.511674 5.367569 5.242494 1.548410 2.592409 3.964372 0.000000 4.342314 7.540027 5.745549 3.949731 2.572005 1.544889 5.162431 0.000000 3.070203 5.884181 5.648717 2.595357 3.131918 4.616625 1.543950 5.548167 0.000000 5.351139 8.108704 6.142212 5.147296 3.952235 2.573221 6.501400 1.544101 6.994684 0.000000 1.445437 2.383991 2.494766 2.461024 3.728560 4.201700 3.076764 5.649305 3.784390 6.507217 0.000000 2.416905 1.409099 1.242595 3.742241 4.726015 4.825663 4.543998 6.154693 5.058446 6.748327 1.523875 0.000000 2.114172 4.855012 4.390187 1.116984 2.177492 2.737236 2.177452 4.213730 3.537176 5.207891 2.629977 3.875559 0.000000 2.574247 6.159062 4.868922 2.160562 1.107068 2.176878 2.890250 2.777658 2.849490 4.226550 3.997770 4.871829 3.080352 0.000000 3.367667 6.921064 5.893533 2.162135 1.109311 2.189090 2.738546 2.841005 3.310727 4.269244 4.586454 5.718745 2.585121 1.782458 0.000000 2.587607 5.398532 3.621962 2.767510 2.168411 1.106657 4.263412 2.184529 4.849746 2.817920 3.703722 4.020686 2.965494 2.537113 3.091576 0.000000 3.447741 6.343193 4.978623 2.839425 2.183902 1.111042 4.223037 2.179021 5.172254 2.795850 4.422255 5.095314 2.546959 3.095092 2.523166 1.780139 0.000000 3.446205 6.330890 6.197875 2.163381 2.851847 4.213148 1.108825 5.289186 2.188301 6.647406 4.032844 5.519650 2.467115 3.318591 2.554191 4.750884 4.305447 0.000000 2.775224 4.842125 5.196259 2.178472 3.530286 4.744357 1.108998 6.070738 2.180979 7.316356 2.776213 4.282599 2.472850 3.873659 3.757503 4.893367 4.879738 1.770547 0.000000 4.406815 7.627380 5.739793 4.214041 2.799224 2.175311 5.305643 1.109162 5.382810 2.180990 5.792749 6.222108 4.726848 2.546277 3.181850 2.526691 3.091592 5.552082 6.257545 0.000000 4.954483 8.324133 6.684201 4.250990 2.796317 2.182365 5.255107 1.109971 5.650724 2.182507 6.272986 6.966392 4.472334 3.081470 2.611305 3.099052 2.541023 5.156318 6.231809 1.775817 0.000000 3.548225 6.714159 6.149935 2.928198 2.889603 4.388515 2.202718 5.042290 1.104391 6.554641 4.547122 5.742666 3.920184 2.401282 2.885834 4.772535 5.049055 2.514740 3.105547 4.778799 5.026328 0.000000 2.704167 5.221162 4.940055 2.808167 3.395085 4.711361 2.192144 5.663197 1.104798 7.029071 3.350659 4.406790 3.825866 2.923086 3.878968 4.698711 5.385724 3.106393 2.591024 5.373529 5.961745 1.783134 0.000000 4.030494 6.437922 6.507328 3.545204 4.172830 5.680405 2.195729 6.596078 1.104927 8.062163 4.501261 5.797939 4.357813 3.918330 4.203287 5.939966 6.172320 2.575523 2.473086 6.428453 6.617780 1.784463 1.791593 0.000000 6.315232 9.129406 7.094890 6.085283 4.771289 3.537787 7.358460 2.205250 7.725568 1.105750 7.528376 7.754816 6.215384 4.905955 4.968336 3.830622 3.816013 7.454179 8.237205 2.528605 2.532644 7.165883 7.775143 8.774025 0.000000 5.668520 8.289734 6.471699 5.325970 4.277339 2.844149 6.699315 2.198743 7.405459 1.106688 6.699090 6.991514 5.155014 4.793766 4.477004 3.189536 2.612978 6.739719 7.445208 3.108043 2.547946 7.040640 7.531880 8.447357 1.787458 0.000000 5.186612 7.578318 5.478062 5.289399 4.273428 2.832678 6.732581 2.196011 7.195934 1.106129 6.241431 6.238453 5.371328 4.461596 4.829018 2.626400 3.147743 7.042536 7.459743 2.546016 3.107376 6.859933 7.066652 8.293015 1.788000 1.785532 0.000000 2.129869 2.701903 3.106758 2.608124 3.975311 4.331338 3.245021 5.861415 4.315017 6.631202 1.114244 2.140784 2.293490 4.509452 4.691813 3.954345 4.266282 3.988487 2.797902 6.201312 6.404378 5.085210 4.123410 4.968529 7.700724 6.638013 6.433386 0.000000 2.136195 2.510546 3.246320 2.951360 4.311375 5.057612 3.000572 6.466087 3.473412 7.448846 1.109861 2.148893 3.265425 4.444194 5.064888 4.651570 5.333786 4.011313 2.443593 6.518706 7.013863 4.409250 2.976938 3.963960 8.436898 7.684705 7.225461 1.789622 0.000000 4.372275 0.995261 2.411802 5.654592 6.698850 6.720728 6.292283 8.012967 6.750675 8.440664 3.259944 1.974348 5.676547 6.822665 7.680166 5.845629 6.911055 7.266813 5.817273 8.067414 8.873586 7.532311 6.019229 7.333670 9.436204 8.640798 7.798682 3.582368 3.461096 0.000000 C9H18O3 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 0 156.09449999999998 AuxInfo=1/0/N:10,9,8,7,6,5,11,4,12,2,3,1/CRV:9.3,11.1/rA:30OOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s1;s2s3s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9131031 0.4690968 0.3300828 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= 5886 NPrTT= 29226 LenC2= 5436 LenP2D= 17993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.61D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.325163012244 -578.442290750250 -0.117127738006 -578.521011457990 -0.078720707740 -577.810038475668 0.710972982322 -578.615937531725 -0.805899056058 -578.671028947179 -0.055091415453 -578.679153247308 -0.008124300129 -578.679837441994 -0.000684194686 -578.679873345409 -0.000035903416 -578.679875399003 -0.000002053594 -578.680041753958 -0.000166354955 -578.680041984165 -0.000000230207 -578.680041884786 0.000000099379 -578.680042014770 -0.000000129985 -578.680042020343 -0.000000005572 -578.680042020543 -0.000000000201 -578.680042020566 -0.000000000023 -578.680042020549 0.000000000016 -578.680042021 18 5.758042054090e+02 -2.813325235057e+03 9.279472651455e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931992. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.57D-15 1.08D-09 XBig12= 1.08D+02 4.33D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.57D-15 1.08D-09 XBig12= 5.42D+01 3.38D+00. 90 vectors produced by pass 2 Test12= 5.57D-15 1.08D-09 XBig12= 7.24D-02 4.28D-02. 90 vectors produced by pass 3 Test12= 5.57D-15 1.08D-09 XBig12= 3.79D-05 8.33D-04. 38 vectors produced by pass 4 Test12= 5.57D-15 1.08D-09 XBig12= 2.19D-09 6.83D-06. 4 vectors produced by pass 5 Test12= 5.57D-15 1.08D-09 XBig12= 1.36D-13 4.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.113 1.271 113.680 -3.070 -3.289 87.215 181.244 4.643 169.046 -11.799 -15.854 151.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1176.500S 2017-09-21T10:52:42.000+02:00 -18.81480 -18.77334 -18.76583 -10.04272 -9.96632 -9.95048 -9.89855 -9.88694 -9.88168 -9.88165 -9.87715 -9.87245 -1.02106 -0.94579 -0.93587 -0.73334 -0.69962 -0.67976 -0.65176 -0.60088 -0.56127 -0.54916 -0.50766 -0.50482 -0.46000 -0.44070 -0.43818 -0.41370 -0.40390 -0.40018 -0.39137 -0.36799 -0.35904 -0.35404 -0.34922 -0.34100 -0.32346 -0.31815 -0.31092 -0.29777 -0.28974 -0.28148 -0.27769 -0.27417 -0.26800 -0.25891 -0.23768 -0.21016 -0.05495 0.02892 0.05732 0.08199 0.09144 0.09517 0.10472 0.11139 0.11911 0.12957 0.13744 0.14729 0.14834 0.15342 0.15867 0.16254 0.17259 0.17374 0.18179 0.18873 0.19531 0.19880 0.20425 0.20978 0.21681 0.22869 0.23427 0.23857 0.25372 0.25948 0.27029 0.28136 0.28604 0.29052 0.29692 0.31482 0.31937 0.33155 0.35323 0.35595 0.36110 0.36559 0.37351 0.39394 0.40162 0.41063 0.43812 0.44468 0.46691 0.47642 0.48560 0.50273 0.50991 0.53491 0.54136 0.57046 0.60022 0.61736 0.64153 0.69850 0.72554 0.75190 0.77356 0.79340 0.84533 0.86070 0.87077 0.89624 0.91460 0.93321 0.95245 0.97494 0.98730 1.01169 1.03360 1.04708 1.05815 1.07560 1.08046 1.09183 1.10315 1.11359 1.11938 1.12200 1.14552 1.17646 1.19888 1.22784 1.23184 1.31645 1.33563 1.34812 1.49841 1.55986 1.66233 1.76192 22.37080 22.47515 22.54833 22.57518 22.60597 22.63334 22.65766 22.67065 22.69965 41.43967 41.50967 41.54800 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 O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.275189 -0.428572 -0.200371 0.051778 -0.447232 -0.353077 -0.415188 -0.351549 -0.698339 -0.699021 -0.302712 0.165329 0.183831 0.223100 0.188032 0.240757 0.171023 0.207894 0.206314 0.198530 0.185844 0.226244 0.234164 0.211080 0.212908 0.206723 0.217258 0.221388 0.235397 0.383657 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.275189 -0.044915 -0.200371 0.235610 -0.036099 0.058702 -0.000980 0.032825 -0.026851 -0.062133 0.154072 0.165329 0.00000 4.00687964e-01 6.93189009e-01 -7.38523455e-01 1.23112898e+02 1.27134354e+00 1.13679605e+02 -3.06972631e+00 -3.28906364e+00 8.72154263e+01 -9.1205 -0.0010 -0.0003 -0.0001 8.6996 20.9547 23.0111 35.7064 55.9865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8456 34.5625 55.7933 59.1612 77.5558 91.1243 121.8489 141.9298 174.3124 212.2728 231.8756 237.8628 264.8474 269.2120 336.3685 389.6284 447.9015 485.9879 515.5880 573.8966 606.0968 629.5482 730.9141 767.8554 776.8946 828.3052 865.4919 878.1912 905.5961 937.5364 975.0765 998.5320 1019.3431 1035.1079 1039.6320 1060.4165 1082.1714 1088.3629 1111.9986 1134.4422 1169.7130 1197.9024 1218.4682 1242.1171 1251.6738 1262.3283 1281.2023 1292.0377 1293.6502 1324.8912 1340.5199 1353.9753 1366.8240 1383.1213 1388.7716 1393.1304 1446.9965 1449.3884 1466.8878 1468.2602 1477.0025 1477.5160 1479.1148 1488.4309 1493.7638 1697.6555 2901.3860 2925.9688 2957.3655 2963.5427 2972.1729 2973.3055 2976.4274 2987.6922 2989.3560 3006.2686 3019.5174 3031.0272 3054.1781 3068.5242 3071.9208 3082.5015 3088.3766 3523.1227 7.7273 5.6541 3.3268 1.6993 2.2830 2.7177 2.9260 2.3481 2.6258 1.6217 1.1562 2.7276 2.9477 2.3859 2.8410 3.4423 2.9598 2.2206 2.4780 3.8562 2.7298 1.5327 1.1133 1.6662 1.2196 2.1911 3.9029 2.0933 1.8178 1.5127 1.8605 1.9546 3.2759 1.4251 2.6045 2.2650 3.2543 2.3197 2.1046 2.1810 2.0334 1.1181 1.4384 1.2590 1.5716 1.2179 1.2109 1.1183 1.3356 1.3131 1.4818 1.5013 1.5433 1.5883 1.2302 1.2247 1.0772 1.0817 1.0755 1.0632 1.0453 1.0583 1.0528 1.0824 1.0541 9.0593 1.0823 1.0603 1.0614 1.0631 1.0363 1.0618 1.0621 1.0932 1.0383 1.0961 1.0997 1.0961 1.1019 1.1000 1.1000 1.0998 1.0998 1.0642 0.0022 0.0040 0.0061 0.0035 0.0081 0.0133 0.0256 0.0279 0.0470 0.0431 0.0366 0.0909 0.1218 0.1019 0.1894 0.3079 0.3498 0.3090 0.3881 0.7483 0.5908 0.3579 0.3504 0.5788 0.4337 0.8857 1.7225 0.9512 0.8784 0.7834 1.0422 1.1482 2.0055 0.8997 1.6586 1.5007 2.2454 1.6189 1.5333 1.6538 1.6392 0.9453 1.2583 1.1444 1.4507 1.1434 1.1711 1.0999 1.3169 1.3580 1.5689 1.6216 1.6987 1.7902 1.3979 1.4005 1.3289 1.3389 1.3635 1.3505 1.3436 1.3612 1.3571 1.4129 1.3858 15.3831 5.3680 5.3483 5.4696 5.5010 5.3935 5.5307 5.5439 5.7495 5.4665 5.8367 5.9073 5.9329 6.0558 6.1026 6.1161 6.1571 6.1803 7.7824 0.7952 1.0425 0.2167 0.5163 2.1717 0.1626 0.6904 1.0951 3.7913 6.3608 0.0505 0.9471 1.1211 1.4624 0.4178 4.8277 10.9031 11.2356 20.9028 22.5499 11.6373 132.1405 7.9708 5.6931 4.3356 3.8611 0.3245 16.8888 3.0425 16.3131 2.4584 6.6850 409.5994 17.4720 46.0617 17.9182 13.2006 1.0591 17.7346 11.8470 1.6030 2.6641 2.0239 4.1244 20.7529 4.4222 1.1352 3.6717 1.3873 5.9102 3.0812 2.0323 2.8978 22.7533 14.9778 20.7804 8.8289 18.1930 4.9839 0.2056 8.1126 8.1972 6.7096 15.5063 10.9932 208.2246 54.0422 38.8353 5.8820 49.7807 41.3989 67.7059 28.5805 22.1241 28.4515 16.7761 31.2577 4.9157 31.7836 82.3012 69.5387 42.7087 44.6601 26.9863 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.08 -0.06 0.01 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