Gaussian 09 GINC-KIMIK2027 CBGUSER 000254442 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:11,8,14,12,13,9,10,3,4,6,7,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:28O1O1CCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s7;s6;s6;s8;s9;s10;s12s13;s3;s3;s4;s4;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15129.inp" -scrdir="/scratch/" chk=000254442.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254442 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 16 16 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 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 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 (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 1 2 3 3 3 3 4 4 4 4 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 5 7 5 6 15 16 5 7 17 18 9 10 8 11 19 20 12 21 13 22 23 24 25 14 26 14 27 28 1.2073 1.2083 1.5156 1.504 1.1126 1.1139 1.5154 1.5213 1.1138 1.1102 1.402 1.4038 1.5096 1.5227 1.1124 1.1109 1.3979 1.0917 1.3963 1.091 1.0991 1.0953 1.099 1.3981 1.0891 1.3994 1.0891 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 15 5 5 5 7 7 17 1 1 3 3 3 9 2 2 4 7 7 7 11 11 19 6 6 12 6 6 13 8 8 8 23 23 24 9 9 14 10 10 14 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 15 16 15 16 16 7 17 18 17 18 18 3 4 4 9 10 10 4 8 8 11 19 20 19 20 20 12 21 21 13 22 22 23 24 25 24 25 25 14 26 26 14 27 27 13 28 28 110.6785 110.9683 109.2571 111.0 109.5219 105.2585 113.1257 108.449 109.5025 109.2229 111.4169 104.7449 122.6541 120.9279 116.4012 120.1964 119.8477 119.9544 120.4432 124.7006 114.8549 112.1923 109.7186 109.205 110.0072 110.2016 105.2831 119.8245 120.191 119.9832 119.886 119.8216 120.2915 111.2421 111.4331 111.4058 107.7632 106.7504 108.035 120.2556 119.7315 120.0128 120.1988 119.8209 119.9802 119.8775 120.0974 120.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 15 16 16 5 5 15 15 16 16 7 7 17 17 18 18 5 5 17 17 18 18 3 3 10 10 3 3 9 9 2 2 2 4 4 4 7 7 7 19 19 19 20 20 20 6 6 21 21 6 6 22 22 9 9 26 26 10 10 27 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 1 4 1 4 1 4 9 10 9 10 9 10 1 3 1 3 1 3 2 8 2 8 2 8 12 21 12 21 13 22 13 22 11 19 20 11 19 20 23 24 25 23 24 25 23 24 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -84.479 97.0033 151.8202 -26.6974 36.1986 -142.319 -114.0409 66.4017 9.6416 -169.9157 125.439 -54.1184 136.6125 -44.8425 -102.0633 76.4818 11.6893 -169.7656 93.5795 -86.8222 -27.3072 152.2911 -142.5404 37.0578 -178.9089 1.4892 0.648 -178.954 179.0847 -1.2545 -0.4737 179.1871 -9.5062 -132.1041 112.9755 170.9151 48.3172 -66.6032 -66.7619 172.9574 52.2182 55.6724 -64.6083 174.6525 171.3232 51.0425 -69.6967 -0.355 179.5072 179.2477 -0.89 0.0048 -179.8995 -179.6543 0.4413 -0.1131 179.8603 -179.975 -0.0015 0.2888 -179.6847 -179.8069 0.2196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6012 LenP2D= 20757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.66D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00147 0.00405 0.00584 0.00833 0.01110 0.01591 0.02042 0.02100 0.02103 0.02112 0.02114 0.02121 0.02167 0.02244 0.02603 0.03105 0.04014 0.04945 0.05269 0.05613 0.05672 0.05748 0.06434 0.06753 0.09501 0.09777 0.09827 0.13180 0.13232 0.13446 0.15904 0.15965 0.15994 0.16000 0.16001 0.16005 0.16011 0.16093 0.20794 0.21363 0.21995 0.22057 0.22095 0.23623 0.24263 0.25024 0.25131 0.25929 0.29576 0.30055 0.30435 0.30726 0.31475 0.32159 0.32185 0.32265 0.32343 0.32500 0.32583 0.32830 0.33789 0.33967 0.34289 0.34707 0.34782 0.34914 0.34999 0.35385 0.40699 0.41681 0.42573 0.45561 0.45975 0.45998 0.49623 0.89037 1.00747 RFO step: Lambda=-6.86275373D-09. 1 2 0.00068012 0.00000038 0.00000034 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 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 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 2.37519 2.38052 2.90361 2.89835 2.08272 2.08966 2.91863 2.91055 2.09038 2.08359 2.67930 2.68215 2.88263 2.90553 2.09702 2.09999 2.67246 2.07138 2.66880 2.07101 2.08605 2.08654 2.08481 2.67144 2.07093 2.67418 2.07089 2.07080 1.93654 1.92346 1.86695 1.92214 1.91214 1.90151 1.95769 1.88202 1.87886 1.87822 1.94465 1.92164 2.12762 2.10730 2.04822 2.10580 2.09818 2.07921 2.10626 2.14924 2.02752 1.98979 1.88349 1.87169 1.94366 1.93504 1.83183 2.10130 2.08787 2.09400 2.10156 2.08355 2.09805 1.93066 1.92997 1.93684 1.89222 1.87546 1.89712 2.09844 2.08853 2.09622 2.09855 2.08988 2.09475 2.08724 2.09817 2.09778 -1.30035 1.83216 2.84912 -0.30155 0.78441 -2.36626 -1.95122 1.19093 0.18326 -2.95777 2.27448 -0.86656 2.16768 -0.96494 -2.05053 1.10004 0.02232 -3.11030 1.55191 -1.57104 -0.51530 2.64493 -2.62350 0.53673 -3.12769 0.02046 0.01335 -3.12168 3.13064 -0.01797 -0.01040 3.12417 -0.14999 -2.31891 1.99901 2.97245 0.80353 -1.16173 -1.08441 3.10228 0.99557 1.05184 -1.04464 3.13183 3.08461 0.98813 -1.11858 -0.00738 3.13295 3.12763 -0.01522 0.00145 -3.13658 -3.13306 0.01210 -0.00170 3.14000 3.14115 -0.00033 0.00465 -3.13705 -3.14052 0.00097 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00007 0.00004 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00005 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00007 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00000 -0.00004 0.00002 0.00004 -0.00006 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00025 -0.00017 -0.00022 -0.00014 -0.00023 -0.00015 -0.00010 -0.00014 -0.00009 -0.00013 -0.00015 -0.00020 0.00029 0.00021 0.00031 0.00023 0.00028 0.00021 0.00007 -0.00001 0.00008 0.00000 0.00006 -0.00002 -0.00001 0.00002 0.00004 0.00006 0.00000 -0.00002 -0.00005 -0.00006 -0.00064 -0.00069 -0.00070 -0.00055 -0.00061 -0.00062 -0.00065 -0.00065 -0.00064 -0.00058 -0.00058 -0.00057 -0.00057 -0.00057 -0.00056 -0.00002 -0.00002 -0.00004 -0.00004 0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00006 -0.00003 -0.00001 -0.00005 0.00002 0.00001 0.00000 0.00006 -0.00008 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00004 -0.00004 0.00005 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00009 -0.00006 0.00003 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00014 0.00014 0.00013 0.00013 0.00010 0.00010 0.00002 0.00003 0.00001 0.00003 0.00002 0.00004 -0.00012 -0.00013 -0.00009 -0.00009 -0.00010 -0.00011 -0.00004 -0.00009 -0.00002 -0.00007 -0.00009 -0.00014 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00047 -0.00058 -0.00060 -0.00041 -0.00052 -0.00054 -0.00001 0.00000 -0.00001 0.00013 0.00014 0.00014 0.00011 0.00013 0.00012 0.00001 0.00001 0.00003 0.00002 -0.00012 0.00000 -0.00008 0.00003 -0.00009 0.00001 -0.00008 0.00002 0.00014 0.00004 0.00002 -0.00008 -0.00002 0.00000 -0.00010 0.00005 -0.00001 0.00001 0.00012 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00006 -0.00003 -0.00004 -0.00001 0.00000 -0.00006 -0.00006 0.00007 0.00002 0.00002 0.00007 -0.00002 -0.00005 -0.00003 0.00001 0.00003 0.00004 0.00001 -0.00005 0.00002 0.00013 -0.00012 0.00004 -0.00009 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00011 -0.00003 -0.00009 0.00000 -0.00013 -0.00004 -0.00008 -0.00011 -0.00007 -0.00010 -0.00013 -0.00015 0.00017 0.00008 0.00022 0.00014 0.00018 0.00010 0.00004 -0.00010 0.00006 -0.00007 -0.00002 -0.00016 0.00002 0.00003 0.00004 0.00005 0.00002 -0.00003 0.00000 -0.00005 -0.00111 -0.00127 -0.00130 -0.00097 -0.00113 -0.00116 -0.00067 -0.00065 -0.00065 -0.00045 -0.00044 -0.00044 -0.00046 -0.00044 -0.00044 0.00000 -0.00001 -0.00001 -0.00002 -0.00008 -0.00001 -0.00003 0.00004 -0.00008 -0.00001 -0.00007 0.00000 0.00012 0.00005 0.00005 -0.00002 2.37517 2.38052 2.90351 2.89840 2.08271 2.08967 2.91875 2.91051 2.09039 2.08359 2.67932 2.68213 2.88264 2.90555 2.09700 2.10002 2.67246 2.07138 2.66881 2.07101 2.08606 2.08655 2.08481 2.67145 2.07093 2.67418 2.07089 2.07080 1.93653 1.92349 1.86702 1.92211 1.91210 1.90150 1.95769 1.88195 1.87880 1.87830 1.94466 1.92166 2.12769 2.10728 2.04817 2.10576 2.09819 2.07923 2.10630 2.14925 2.02747 1.98981 1.88361 1.87157 1.94370 1.93494 1.83186 2.10128 2.08786 2.09402 2.10154 2.08356 2.09806 1.93067 1.92997 1.93682 1.89220 1.87549 1.89713 2.09844 2.08854 2.09621 2.09855 2.08988 2.09475 2.08725 2.09817 2.09777 -1.30046 1.83214 2.84903 -0.30156 0.78429 -2.36630 -1.95131 1.19082 0.18319 -2.95787 2.27435 -0.86671 2.16785 -0.96486 -2.05031 1.10017 0.02250 -3.11020 1.55195 -1.57114 -0.51524 2.64486 -2.62352 0.53657 -3.12767 0.02049 0.01339 -3.12163 3.13066 -0.01800 -0.01040 3.12412 -0.15110 -2.32018 1.99771 2.97148 0.80241 -1.16289 -1.08508 3.10163 0.99493 1.05139 -1.04508 3.13140 3.08416 0.98769 -1.11902 -0.00738 3.13294 3.12762 -0.01524 0.00137 -3.13659 -3.13310 0.01213 -0.00178 3.13999 3.14108 -0.00033 0.00477 -3.13700 -3.14046 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.004133 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.748415e-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 1 2 3 3 3 3 4 4 4 4 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 5 7 5 6 15 16 5 7 17 18 9 10 8 11 19 20 12 21 13 22 23 24 25 14 26 14 27 28 1.2569 1.2597 1.5365 1.5337 1.1021 1.1058 1.5445 1.5402 1.1062 1.1026 1.4178 1.4193 1.5254 1.5375 1.1097 1.1113 1.4142 1.0961 1.4123 1.0959 1.1039 1.1042 1.1032 1.4137 1.0959 1.4151 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 15 5 5 5 7 7 17 1 1 3 3 3 9 2 2 4 7 7 7 11 11 19 6 6 12 6 6 13 8 8 8 23 23 24 9 9 14 10 10 14 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 15 16 15 16 16 7 17 18 17 18 18 3 4 4 9 10 10 4 8 8 11 19 20 19 20 20 12 21 21 13 22 22 23 24 25 24 25 25 14 26 26 14 27 27 13 28 28 110.9553 110.2064 106.9686 110.1306 109.5576 108.9487 112.1675 107.8316 107.6505 107.6143 111.42 110.1019 121.9038 120.7396 117.3545 120.6532 120.2171 119.1298 120.68 123.1425 116.1684 114.0067 107.9158 107.24 111.3637 110.8695 104.9563 120.3956 119.626 119.9773 120.4106 119.3786 120.2095 110.6189 110.5793 110.9729 108.4159 107.4562 108.6967 120.2318 119.6639 120.1043 120.2382 119.7411 120.0203 119.5899 120.2164 120.1937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 15 15 16 16 5 5 15 15 16 16 7 7 17 17 18 18 5 5 17 17 18 18 3 3 10 10 3 3 9 9 2 2 2 4 4 4 7 7 7 19 19 19 20 20 20 6 6 21 21 6 6 22 22 9 9 26 26 10 10 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 1 4 1 4 1 4 9 10 9 10 9 10 1 3 1 3 1 3 2 8 2 8 2 8 12 21 12 21 13 22 13 22 11 19 20 11 19 20 23 24 25 23 24 25 23 24 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -74.5044 104.9752 163.2426 -17.2778 44.9437 -135.5767 -111.7969 68.2351 10.5001 -169.4678 130.3179 -49.6501 124.1991 -55.287 -117.4865 63.0274 1.2787 -178.2073 88.9182 -90.0138 -29.5248 151.5433 -150.3156 30.7525 -179.2034 1.1724 0.7649 -178.8593 179.3726 -1.0296 -0.5958 179.002 -8.5941 -132.8638 114.5348 170.3089 46.0391 -66.5623 -62.1324 177.7477 57.0422 60.2662 -59.8536 179.4408 176.7353 56.6154 -64.0901 -0.4229 179.5051 179.2 -0.872 0.0832 -179.7125 -179.5112 0.693 -0.0975 179.9086 179.9748 -0.0191 0.2665 -179.7396 -179.9383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:11,8,14,12,13,9,10,3,4,6,7,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:28O1O1CCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s7;s6;s6;s8;s9;s10;s12s13;s3;s3;s4;s4;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.416007 0.000000 2.393534 3.238155 0.000000 2.373725 2.374289 2.576035 0.000000 1.207273 3.264153 1.515582 1.515411 0.000000 3.165074 3.577875 1.504028 3.418983 2.483740 0.000000 3.550683 1.208305 2.978809 1.521329 2.534135 3.293082 0.000000 4.069454 2.411584 3.912281 2.554207 3.342907 3.731355 1.509605 0.000000 4.396549 3.266793 2.519695 4.008468 3.522849 1.402001 3.330347 3.658334 0.000000 3.280783 4.817255 2.516800 4.257321 3.099468 1.403778 4.307043 4.393123 2.429318 0.000000 5.401910 2.810593 4.761628 3.893378 4.581613 4.239470 2.516756 1.522711 3.651573 4.936074 0.000000 5.418241 4.355052 3.802225 5.185242 4.697238 2.422660 4.367405 4.276476 1.397924 2.798210 3.895392 0.000000 4.560823 5.607000 3.799577 5.376866 4.387789 2.423520 5.146307 4.914951 2.799561 1.396267 5.113112 2.421211 0.000000 5.489021 5.418429 4.303589 5.773613 5.051092 2.799660 5.175687 4.867469 2.424521 2.423560 4.646116 1.398078 1.399423 0.000000 3.248742 2.667979 1.112635 2.664133 2.177575 2.167825 2.819150 4.033533 2.620446 3.437905 4.728447 4.012447 4.585858 4.816254 0.000000 2.614727 4.266917 1.113877 3.427035 2.156677 2.149996 4.051859 4.993544 3.272534 2.777835 5.862157 4.450576 4.101714 4.784108 1.769464 0.000000 2.972915 2.548658 2.957932 1.113813 2.146007 4.092662 2.161207 3.449135 4.628093 5.064074 4.662042 5.913714 6.257502 6.623216 2.722251 3.632937 0.000000 2.515521 3.210766 3.505368 1.110222 2.156948 4.234785 2.186441 2.691637 4.887740 4.832708 4.181069 5.940850 5.892936 6.383152 3.744658 4.269013 1.761429 0.000000 3.532079 3.177694 3.671901 2.729845 3.043741 3.290598 2.156290 1.112420 3.481110 3.629281 2.171456 3.976438 4.103330 4.265312 4.092789 4.669190 3.797509 2.778155 0.000000 4.454962 3.077222 4.744051 2.859810 3.894047 4.731153 2.148533 1.110862 4.760873 5.304104 2.172767 5.365441 5.848118 5.880226 4.866883 5.784466 3.659010 2.585030 1.767187 0.000000 4.794623 2.603507 2.730991 3.906910 3.738401 2.167248 3.046189 3.652696 1.091743 3.420185 3.534175 2.161364 3.891242 3.412925 2.368774 3.551739 4.326475 4.883196 3.800589 4.722615 0.000000 2.777858 5.388927 2.718665 4.345834 2.991869 2.164285 4.745882 4.885044 3.416730 1.091000 5.667578 3.889183 2.162538 3.413817 3.790807 2.690678 5.116868 4.781568 4.040128 5.659436 4.320052 0.000000 5.446202 2.936598 4.427590 4.198576 4.580794 3.648136 2.842348 2.176998 2.814202 4.352486 1.099075 2.869397 4.382431 3.725536 4.401640 5.481259 4.970286 4.689719 2.496260 3.091695 2.773658 5.226130 0.000000 6.045666 3.883534 5.656767 4.719802 5.372083 5.007594 3.469554 2.176520 4.453067 5.478379 1.095303 4.431390 5.455123 4.960776 5.737204 6.735780 5.559071 4.816367 2.554309 2.471835 4.481665 6.182547 1.772622 0.000000 6.053928 2.643221 5.246873 4.213631 5.120734 4.904330 2.732835 2.178987 4.187486 5.786023 1.099000 4.531667 6.033185 5.474600 4.986688 6.355142 4.764608 4.554016 3.095095 2.591855 3.785012 6.533634 1.764086 1.775624 0.000000 6.390175 4.643011 4.674388 5.877135 5.581326 3.408736 4.850058 4.705963 2.156513 3.887339 3.981031 1.089132 3.408820 2.159656 4.689940 5.361019 6.545489 6.647516 4.592460 5.770572 2.483701 4.978314 2.882963 4.455974 4.444143 0.000000 5.060169 6.614006 4.671252 6.175293 5.113377 3.410280 6.057912 5.706859 3.888703 2.155990 5.945310 3.408396 1.089144 2.160528 5.547810 4.841949 7.091242 6.570068 4.784833 6.550103 4.980373 2.488199 5.274426 6.151114 6.925086 4.308749 0.000000 6.495377 6.328276 5.391656 6.782477 6.105323 3.887759 6.102620 5.635329 3.410306 3.408817 5.221033 2.159709 2.160148 1.088108 5.883368 5.848690 7.658871 7.339943 5.031896 6.602606 4.310644 4.311837 4.284849 5.357670 6.045011 2.488511 2.488138 0.000000 0.8817351 0.6187626 0.4493937 -9.91402 -9.91125 -9.91026 -9.90723 -9.90685 -9.90639 -9.90463 -9.90429 -9.88185 -0.99763 -0.99320 -0.79296 -0.73918 -0.71937 -0.69365 -0.68323 -0.64252 -0.58848 -0.55400 -0.54100 -0.50342 -0.48079 -0.47028 -0.44479 -0.43795 -0.42306 -0.41577 -0.40536 -0.39617 -0.39175 -0.38235 -0.37849 -0.35834 -0.34744 -0.34447 -0.33877 -0.32669 -0.32118 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22.79310 41.52930 41.55041 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76964 -18.76759 -10.00353 -9.99780 -9.92174 -9.91402 -9.91125 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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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85919 0.97708 0.83225 1.32339 1.04092 1.03886 0.40940 0.25058 0.28883 1.13245 0.85920 0.97286 0.84840 0.96209 1.27884 1.16611 0.34529 0.36271 0.25859 1.17417 0.81411 0.72070 0.72627 0.90845 0.91118 0.90015 0.19746 0.16974 0.16858 1.17421 0.81405 0.72700 0.70251 0.88146 0.89032 0.94497 0.14083 0.10278 0.25830 1.17462 0.81381 0.79849 0.32401 0.91706 0.79310 0.76123 0.02792 0.07987 0.09618 1.17437 0.81399 0.75631 0.36728 0.82598 0.91052 0.86434 0.07698 -0.19006 -0.06999 1.17461 0.81382 0.79591 0.33935 0.66554 0.90355 0.90578 0.14204 -0.02384 0.02411 1.17423 0.81420 0.72722 0.62536 0.91954 0.89213 0.88226 0.20333 0.09133 0.15049 1.17436 0.81400 0.75365 0.54388 0.83763 0.91787 0.87450 0.21275 0.05595 0.23818 1.17435 0.81401 0.75145 0.55143 0.82077 0.95168 0.86014 0.15744 0.20215 0.11051 1.17419 0.81434 0.72306 0.69307 0.93880 0.85630 0.93276 0.23790 0.11899 0.21578 1.17438 0.81410 0.75526 0.51499 0.82007 0.94428 0.85895 0.13447 0.16089 0.06962 1.17439 0.81411 0.75597 0.51350 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AuxInfo=1/0/N:11,8,14,12,13,9,10,3,4,6,7,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:28O1O1CCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s7;s6;s6;s8;s9;s10;s12s13;s3;s3;s4;s4;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.450682 0.000000 2.445815 3.302085 0.000000 2.439197 2.437016 2.631954 0.000000 1.256898 3.287884 1.536524 1.544474 0.000000 3.151528 3.669264 1.533740 3.571994 2.529606 0.000000 3.549067 1.259716 3.114176 1.540197 2.559827 3.527785 0.000000 4.051727 2.452543 4.164693 2.602189 3.425917 4.159499 1.525423 0.000000 4.381291 3.361876 2.565141 4.172571 3.566607 1.417823 3.594218 4.132455 0.000000 3.252295 4.928597 2.560864 4.451031 3.175614 1.419334 4.560798 4.872157 2.446206 0.000000 5.368275 2.866942 5.045118 3.965005 4.666923 4.683056 2.568921 1.537539 4.190711 5.409839 0.000000 5.391512 4.467657 3.866089 5.391682 4.762353 2.457484 4.664725 4.835614 1.414206 2.824401 4.547370 0.000000 4.520026 5.737196 3.861826 5.606954 4.474672 2.457297 5.441189 5.477575 2.824498 1.412265 5.687084 2.444718 0.000000 5.453674 5.550825 4.377065 6.011948 5.136636 2.843372 5.491164 5.467233 2.451862 2.451519 5.301079 1.413664 1.415117 0.000000 3.314481 2.719201 1.102127 2.672532 2.178400 2.174986 2.920783 4.223129 2.650376 3.460301 4.977102 4.058370 4.626599 4.868990 0.000000 2.650986 4.332568 1.105803 3.416457 2.139032 2.170404 4.150836 5.206887 3.334378 2.791105 6.138948 4.527279 4.142920 4.854596 1.796937 0.000000 3.115285 2.576102 2.893413 1.106183 2.157633 4.109918 2.151041 3.466210 4.653565 5.133722 4.703987 5.981900 6.359849 6.726402 2.603507 3.512834 0.000000 2.521523 3.293166 3.537510 1.102587 2.152621 4.394243 2.197334 2.711812 5.074082 5.047058 4.226296 6.190177 6.164823 6.671803 3.734053 4.210512 1.810445 0.000000 3.444380 3.205197 3.965286 2.735253 3.111609 3.802496 2.144712 1.109697 4.022090 4.218349 2.199670 4.619661 4.787867 4.975625 4.310901 4.925133 3.783662 2.709732 0.000000 4.463881 3.104523 4.951285 2.879483 3.971219 5.142795 2.136969 1.111268 5.214723 5.811070 2.194607 5.945755 6.471336 6.538069 4.988943 5.934884 3.645952 2.610310 1.761495 0.000000 4.793792 2.676198 2.766136 4.026123 3.762647 2.179042 3.266700 4.031607 1.096126 3.439895 4.001275 2.179576 3.920558 3.443987 2.398826 3.619652 4.315266 5.020785 4.213653 5.065980 0.000000 2.766456 5.495793 2.753962 4.521640 3.074069 2.177558 4.964823 5.298756 3.437798 1.095931 6.066228 3.920294 2.180160 3.445317 3.809054 2.675444 5.189119 4.969509 4.541643 6.110116 4.343214 0.000000 5.374018 2.918468 4.698689 4.238569 4.630920 4.061657 2.854803 2.185861 3.350962 4.775055 1.103890 3.523853 4.894770 4.336707 4.651224 5.777259 4.972992 4.699060 2.551014 3.111301 3.239713 5.572456 0.000000 5.958486 3.953948 5.932455 4.778122 5.435237 5.462597 3.517433 2.185556 5.012610 5.983468 1.104152 5.155754 6.100314 5.714463 5.978210 7.001392 5.599619 4.845349 2.547936 2.520911 4.959105 6.600380 1.791043 0.000000 6.076613 2.755842 5.533908 4.313973 5.234630 5.323172 2.821173 2.189845 4.695709 6.225716 1.103232 5.130261 6.556245 6.068045 5.251724 6.637773 4.838860 4.634772 3.117417 2.574013 4.255280 6.912325 1.779423 1.793667 0.000000 6.365364 4.746853 4.739767 6.076101 5.642072 3.446948 5.137426 5.246199 2.176004 3.920275 4.650802 1.095889 3.439944 2.180256 4.740024 5.448636 6.609348 6.896516 5.196640 6.343475 2.504304 5.016164 3.560424 5.224825 5.075995 0.000000 5.016698 6.751548 4.734797 6.414298 5.207596 3.447508 6.352775 6.269085 3.920355 2.175072 6.509559 3.439125 1.095865 2.180644 5.590888 4.875933 7.210869 6.856986 5.460943 7.200829 5.016410 2.507368 5.761982 6.797341 7.443445 4.347925 0.000000 6.458243 6.468000 5.472859 7.035302 6.198137 3.939185 6.428155 6.252858 3.445450 3.444664 5.902331 2.181402 2.182467 1.095821 5.944374 5.928097 7.778606 7.653412 5.751518 7.307000 4.349754 4.351203 4.903736 6.173088 6.667127 2.514825 2.514502 0.000000 0.8690020 0.5451616 0.4150779 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5983 LenP2D= 20392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.08D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.984262574782 -615.090628152189 -0.106365577407 -615.197360370646 -0.106732218457 -614.629883760292 0.567476610354 -615.247813055613 -0.617929295321 -615.296122903436 -0.048309847824 -615.298240418700 -0.002117515264 -615.298312132628 -0.000071713928 -615.298318586205 -0.000006453577 -615.298394206971 -0.000075620766 -615.298394566964 -0.000000359993 -615.298394558103 0.000000008861 -615.298394734581 -0.000000176478 -615.298394745919 -0.000000011338 -615.298394746513 -0.000000000594 -615.298394746621 -0.000000000108 -615.298394746632 -0.000000000011 -615.298394746634 -0.000000000002 -615.298394747 18 6.130050081123e+02 -3.191745912398e+03 1.084531627350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55101646e-01 3.68791648e-01 -3.40130236e-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 8 8 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 -0.024828960 -0.057265304 -0.046674531 0.003544173 0.046290908 0.063337674 -0.005988989 -0.005425841 0.026120707 0.021511876 -0.011513788 0.000527079 0.017474457 0.038971451 0.040283878 0.001816385 -0.001135431 0.004733960 0.002066017 -0.045299937 -0.053104700 -0.001472045 0.005723558 -0.010720002 0.003290669 0.003628509 0.005649391 -0.001587542 -0.007213064 -0.003079519 0.001159713 0.008792526 0.000249417 0.001126233 0.010570880 0.002312610 -0.006312916 -0.002656119 -0.008447813 -0.004398712 0.007970683 -0.005680608 0.000236164 -0.000150608 -0.006851430 0.003849492 -0.000589963 -0.005506724 -0.004907183 0.004903473 0.000333848 -0.005810296 0.002501892 -0.001506714 0.001888230 -0.001879838 0.002474058 -0.000455983 -0.002056666 0.002043210 0.001131717 -0.000052168 0.002118722 -0.000513113 -0.003374573 -0.000168827 -0.002432653 -0.000007876 0.000482481 0.001199711 0.001513063 -0.005731331 0.002785340 0.000261700 0.002082580 0.000682708 0.004556230 0.001001928 -0.002911819 -0.000938478 -0.003436627 -0.002142675 0.003874780 -0.002842718 0.063337674 0.016541270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.311668605083 -615.311675539238 -0.000006934155 -615.311675545831 -0.000000006593 -615.311675549143 -0.000000003312 -615.311675550093 -0.000000000950 -615.311675550261 -0.000000000167 -615.311675550261 -0.000000000001 -615.311675550 7 6.121899962989e+02 -3.144633008794e+03 1.061553368296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773075 -18.769887 -10.010118 -10.005000 -9.924659 -9.923952 -9.916880 -9.916802 -9.908547 -9.908381 -9.908109 -9.906319 -9.905286 -9.889027 -0.970643 -0.964849 -0.781745 -0.734617 -0.715414 -0.691246 -0.675562 -0.640560 -0.590539 -0.548043 -0.537276 -0.502312 -0.478856 -0.462525 -0.438808 -0.433885 -0.421268 -0.413977 -0.404298 -0.391718 -0.388857 -0.376223 -0.373689 -0.356480 -0.347218 -0.340305 -0.331850 -0.323779 -0.320746 -0.318339 -0.306843 -0.302474 -0.298753 -0.233815 -0.227572 -0.217490 -0.206903 -0.093198 -0.067673 -0.039990 -0.037316 0.073866 0.078523 0.089061 0.099290 0.112003 0.115795 0.120990 0.127453 0.134928 0.140219 0.142887 0.153060 0.154644 0.160158 0.164390 0.173223 0.178707 0.185279 0.190861 0.193909 0.210451 0.218748 0.231592 0.232569 0.244754 0.251035 0.271061 0.275442 0.288848 0.294793 0.304012 0.307283 0.322296 0.328797 0.341210 0.346815 0.353034 0.357716 0.375408 0.379108 0.380060 0.398017 0.404783 0.406998 0.417912 0.427790 0.432933 0.436690 0.449583 0.464921 0.474690 0.478455 0.494748 0.496564 0.511461 0.529275 0.555239 0.579639 0.584033 0.608703 0.611089 0.630297 0.641554 0.659276 0.680008 0.690473 0.732746 0.759896 0.791472 0.817879 0.838053 0.864678 0.879298 0.904473 0.913203 0.921313 0.936190 0.949575 0.954628 1.002155 1.010692 1.032942 1.046981 1.066580 1.092301 1.102049 1.110495 1.118930 1.141155 1.162192 1.195837 1.249371 1.281715 1.324695 1.341552 1.355324 1.491805 1.657079 1.683924 22.289084 22.393307 22.486453 22.544234 22.554563 22.574234 22.615605 22.629141 22.649229 22.664894 22.678730 22.775796 41.519726 41.536830 29.116828 29.116810 15.957291 15.957124 15.956294 15.953689 15.956375 15.954742 15.956160 15.955469 15.956431 15.954822 15.954714 15.957361 2.622408 2.659596 1.487641 1.570843 1.483350 1.468747 1.607192 1.582079 1.433780 1.436628 1.533985 1.650500 1.451901 1.016915 1.198554 1.266266 1.312406 1.127432 1.332160 1.402019 1.764756 1.489411 1.303087 1.574519 1.434028 1.459162 1.612782 1.223405 1.373919 1.279615 1.321381 1.544658 1.386961 1.643670 1.182783 1.996448 2.155903 1.997266 2.099522 1.388067 1.478828 1.136097 1.110435 1.505734 1.196560 1.209798 1.373534 1.233483 1.180142 1.162318 1.197273 1.438705 1.269036 1.242892 1.136003 1.216621 1.148103 1.172651 1.251919 1.337697 1.367963 1.341359 1.130843 1.152830 1.245529 1.322651 1.259305 1.288818 1.315252 1.554647 1.345101 1.379618 1.821697 1.502523 1.927345 1.920027 1.553024 1.676289 2.327370 1.629624 2.128984 1.863806 1.864578 1.781700 1.845806 1.879623 2.334355 1.788397 2.170546 2.224078 2.204137 2.009155 1.851457 2.569737 2.050217 2.828651 2.401104 2.102127 1.973379 1.985905 2.131395 2.292379 2.797181 2.141449 2.168841 2.223332 2.352153 2.177988 2.612528 2.598155 2.683378 2.658578 2.700080 2.779013 2.963197 2.940427 2.881369 2.947099 2.896781 2.988939 3.068326 2.896750 2.788165 2.875600 2.867901 2.636465 2.675777 2.661405 2.612469 2.713237 2.702234 2.627547 2.649166 2.703291 2.746901 2.693943 2.751739 2.911162 5.116774 5.158924 57.412035 57.414453 57.408822 57.408879 57.406202 57.399377 57.378837 57.402518 57.378669 57.390379 57.396599 57.381985 105.844858 105.843837 6.121899962989D+02 PT2502.400S 2018-02-14T08:04:44.000+01:00 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 O O 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 -0.152968 -0.186535 -0.690816 -0.636428 0.213717 0.470279 0.259138 -0.480098 -0.422791 -0.393924 -0.705192 -0.247004 -0.227600 -0.249415 0.250153 0.253172 0.267421 0.241045 0.247881 0.238243 0.278017 0.265941 0.251758 0.216991 0.234327 0.238079 0.232192 0.234419 0.00000 -9.92395 -9.91688 -9.91680 -9.90855 -9.90838 -9.90811 -9.90632 -9.90529 -9.88903 -0.97064 -0.96485 -0.78175 -0.73462 -0.71541 -0.69125 -0.67556 -0.64056 -0.59054 -0.54804 -0.53728 -0.50231 -0.47886 -0.46253 -0.43881 -0.43389 -0.42127 -0.41398 -0.40430 -0.39172 -0.38886 -0.37622 -0.37369 -0.35648 -0.34722 -0.34031 -0.33185 -0.32378 -0.32075 -0.31834 -0.30684 -0.30247 -0.29875 -0.23382 -0.22757 -0.21749 -0.20690 -0.09320 -0.06767 -0.03999 -0.03732 0.07387 0.07852 0.08906 0.09929 0.11200 0.11579 0.12099 0.12745 0.13493 0.14022 0.14289 0.15306 0.15464 0.16016 0.16439 0.17322 0.17871 0.18528 0.19086 0.19391 0.21045 0.21875 0.23159 0.23257 0.24475 0.25103 0.27106 0.27544 0.28885 0.29479 0.30401 0.30728 0.32230 0.32880 0.34121 0.34682 0.35303 0.35772 0.37541 0.37911 0.38006 0.39802 0.40478 0.40700 0.41791 0.42779 0.43293 0.43669 0.44958 0.46492 0.47469 0.47845 0.49475 0.49656 0.51146 0.52927 0.55524 0.57964 0.58403 0.60870 0.61109 0.63030 0.64155 0.65928 0.68001 0.69047 0.73275 0.75990 0.79147 0.81788 0.83805 0.86468 0.87930 0.90447 0.91320 0.92131 0.93619 0.94958 0.95463 1.00216 1.01069 1.03294 1.04698 1.06658 1.09230 1.10205 1.11050 1.11893 1.14115 1.16219 1.19584 1.24937 1.28171 1.32470 1.34155 1.35532 1.49181 1.65708 1.68392 22.28908 22.39331 22.48645 22.54423 22.55456 22.57423 22.61561 22.62914 22.64923 22.66489 22.67873 22.77580 41.51973 41.53683 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77308 -18.76989 -10.01012 -10.00500 -9.92466 -9.92395 -9.91688 -9.91680 -9.90855 -9.90838 -9.90811 -9.90632 -9.90529 -9.88903 -0.97064 -0.96485 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6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13256 0.85912 0.98018 0.85690 1.32281 1.00505 1.03490 0.42606 0.29124 0.28045 1.13254 0.85913 0.97560 0.87498 0.97601 1.24278 1.14672 0.36356 0.36361 0.29039 1.17421 0.81413 0.72209 0.72730 0.89980 0.90577 0.89829 0.17402 0.17294 0.17099 1.17425 0.81407 0.72775 0.70865 0.86964 0.87987 0.95081 0.13377 0.10075 0.25479 1.17475 0.81384 0.79879 0.36092 0.90367 0.74006 0.77082 0.03122 0.10374 0.07559 1.17442 0.81403 0.75514 0.39506 0.82247 0.89749 0.85232 0.06819 -0.18377 -0.04389 1.17472 0.81386 0.79650 0.36926 0.66241 0.88098 0.88013 0.15080 -0.01941 0.02540 1.17426 0.81421 0.72740 0.63313 0.91567 0.89153 0.87325 0.19276 0.10172 0.14664 1.17440 0.81405 0.75375 0.55806 0.83820 0.90860 0.86356 0.20160 0.05165 0.23833 1.17439 0.81404 0.75207 0.56186 0.81944 0.94612 0.84684 0.14700 0.19802 0.11478 1.17423 0.81438 0.72398 0.69214 0.93455 0.84818 0.92856 0.23562 0.11649 0.21106 1.17442 0.81414 0.75528 0.52487 0.81991 0.93697 0.84675 0.12889 0.15314 0.08492 1.17442 0.81415 0.75590 0.52187 0.82923 0.91296 0.86052 0.20172 -0.03830 0.19371 1.17442 0.81418 0.75547 0.53377 0.82471 0.92439 0.85240 0.17200 0.05857 0.13112 0.51015 0.24385 0.50601 0.24309 0.50208 0.23262 0.50652 0.25100 0.50586 0.24648 0.50547 0.25775 0.51350 0.22469 0.51322 0.22760 0.50882 0.25262 0.51033 0.27562 0.50835 0.25993 0.51587 0.25420 0.51587 0.25688 0.51582 0.25479 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 O O 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 -0.189257 -0.225334 -0.659535 -0.614357 0.226608 0.448521 0.265345 -0.470565 -0.402185 -0.374576 -0.679189 -0.239277 -0.226176 -0.241030 0.246001 0.250898 0.265298 0.242483 0.247663 0.236776 0.261806 0.259184 0.238561 0.214055 0.231720 0.229924 0.227247 0.229390 0.00000 3.15704486e-01 2.02927289e-01 -2.11757871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8024 0.5158 -0.5382 1.0953 -77.3980 -85.5022 -84.0130 -4.5687 -1.2265 -7.3238 4.9064 -3.1978 -1.7086 -4.5687 -1.2265 -7.3238 -47.5364 116.2108 -66.7703 -26.4997 9.2249 -49.0360 -35.2034 16.9243 -2.7085 -4.7506 -2067.6449 -1408.1633 -571.8348 101.3244 -105.7032 115.9917 67.9886 -130.1377 98.5251 -527.9667 -452.1225 -295.2569 12.4965 -20.9079 35.8421 0 -615.3116756 9.347E-9 1.16E-5 3.6477569,-2.3774875,-1.2702695,-3.3967225,-0.9118406,-5.4450316 C01 [X(C12H14O2)] 0.3157045 0.2029273 -0.2117579 @ 0.000012555 0.000011705 0.000014365 0.000005578 0.000000095 0.000003489 0.000028729 -0.000015023 -0.000005581 0.000036267 0.000029441 0.000002040 -0.000060721 -0.000014511 -0.000021721 -0.000017396 0.000002172 -0.000016434 -0.000008549 -0.000014356 0.000014335 -0.000017487 -0.000012211 -0.000005150 0.000003547 0.000010242 0.000000694 0.000004392 -0.000004469 0.000006980 0.000004503 0.000001965 0.000006724 0.000006537 -0.000001377 0.000002325 0.000004766 0.000009375 -0.000011245 -0.000003535 -0.000001754 -0.000001987 -0.000007442 -0.000001338 -0.000001537 -0.000008675 0.000000324 -0.000002922 -0.000009832 -0.000010047 0.000002905 -0.000005095 -0.000003136 -0.000001227 0.000009791 0.000001422 0.000002155 0.000008999 0.000002943 0.000010713 -0.000001259 -0.000003026 0.000002152 0.000000092 0.000001859 -0.000007181 -0.000000237 0.000001360 0.000004254 0.000004168 0.000000181 0.000005078 0.000002835 -0.000001501 0.000007201 0.000001072 0.000001879 -0.000000597 0.000003079 0.000003725 -0.000006374 0.000003319 0.000004061 -0.000003454 176.12719999999996 AuxInfo=1/0/N:11,8,14,12,13,9,10,3,4,6,7,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:28O1O1CCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s7;s6;s6;s8;s9;s10;s12s13;s3;s3;s4;s4;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000254442 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,8,14,12,13,9,10,3,4,6,7,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:28O1O1CCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s7;s6;s6;s8;s9;s10;s12s13;s3;s3;s4;s4;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15919.inp" -scrdir="/scratch/" chk=000254442-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 000254442 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 16 16 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 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 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 (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| 0.000221 0.000058 0.092729 0.031473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.085367e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.5780209489 168 392 168 51 51 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 28 28 28 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 0 176.12719999999996 AuxInfo=1/0/N:11,8,14,12,13,9,10,3,4,6,7,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:28O1O1CCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s7;s6;s6;s8;s9;s10;s12s13;s3;s3;s4;s4;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.450682 0.000000 2.445814 3.302085 0.000000 2.439196 2.437016 2.631953 0.000000 1.256898 3.287884 1.536523 1.544474 0.000000 3.151528 3.669265 1.533740 3.571994 2.529607 0.000000 3.549067 1.259716 3.114176 1.540197 2.559828 3.527785 0.000000 4.051726 2.452542 4.164692 2.602188 3.425917 4.159499 1.525423 0.000000 4.381291 3.361876 2.565141 4.172570 3.566607 1.417822 3.594217 4.132454 0.000000 3.252295 4.928597 2.560864 4.451031 3.175614 1.419334 4.560799 4.872157 2.446206 0.000000 5.368275 2.866941 5.045117 3.965005 4.666923 4.683055 2.568921 1.537539 4.190711 5.409838 0.000000 5.391513 4.467657 3.866090 5.391682 4.762354 2.457484 4.664725 4.835614 1.414206 2.824401 4.547369 0.000000 4.520026 5.737196 3.861826 5.606954 4.474673 2.457297 5.441189 5.477575 2.824497 1.412265 5.687084 2.444719 0.000000 5.453674 5.550826 4.377066 6.011948 5.136637 2.843372 5.491164 5.467233 2.451862 2.451519 5.301079 1.413664 1.415117 0.000000 3.314481 2.719202 1.102127 2.672533 2.178400 2.174986 2.920783 4.223128 2.650376 3.460301 4.977102 4.058370 4.626599 4.868990 0.000000 2.650986 4.332568 1.105803 3.416457 2.139031 2.170404 4.150836 5.206886 3.334378 2.791105 6.138948 4.527278 4.142920 4.854596 1.796936 0.000000 3.115285 2.576102 2.893412 1.106184 2.157632 4.109918 2.151041 3.466210 4.653565 5.133722 4.703987 5.981900 6.359849 6.726402 2.603507 3.512833 0.000000 2.521523 3.293165 3.537509 1.102587 2.152621 4.394243 2.197334 2.711812 5.074082 5.047058 4.226295 6.190178 6.164823 6.671804 3.734053 4.210513 1.810445 0.000000 3.444380 3.205197 3.965286 2.735252 3.111610 3.802496 2.144713 1.109697 4.022090 4.218349 2.199670 4.619662 4.787868 4.975626 4.310901 4.925133 3.783662 2.709731 0.000000 4.463881 3.104523 4.951284 2.879483 3.971219 5.142795 2.136969 1.111269 5.214723 5.811070 2.194607 5.945755 6.471336 6.538070 4.988943 5.934884 3.645952 2.610310 1.761495 0.000000 4.793791 2.676198 2.766136 4.026123 3.762647 2.179041 3.266700 4.031607 1.096125 3.439894 4.001275 2.179576 3.920557 3.443987 2.398826 3.619651 4.315266 5.020785 4.213653 5.065980 0.000000 2.766456 5.495793 2.753962 4.521640 3.074069 2.177558 4.964823 5.298755 3.437798 1.095931 6.066228 3.920294 2.180160 3.445317 3.809054 2.675444 5.189119 4.969509 4.541642 6.110115 4.343213 0.000000 5.374018 2.918468 4.698689 4.238569 4.630920 4.061657 2.854803 2.185861 3.350962 4.775055 1.103889 3.523854 4.894771 4.336708 4.651224 5.777258 4.972992 4.699060 2.551015 3.111301 3.239713 5.572456 0.000000 5.958486 3.953948 5.932455 4.778122 5.435238 5.462596 3.517433 2.185556 5.012610 5.983467 1.104152 5.155754 6.100315 5.714463 5.978210 7.001391 5.599619 4.845348 2.547936 2.520910 4.959105 6.600379 1.791043 0.000000 6.076613 2.755842 5.533908 4.313972 5.234630 5.323172 2.821173 2.189845 4.695709 6.225716 1.103232 5.130261 6.556245 6.068046 5.251725 6.637773 4.838861 4.634772 3.117417 2.574013 4.255280 6.912324 1.779423 1.793667 0.000000 6.365364 4.746854 4.739766 6.076100 5.642072 3.446948 5.137425 5.246198 2.176003 3.920275 4.650801 1.095888 3.439944 2.180256 4.740024 5.448636 6.609348 6.896516 5.196640 6.343475 2.504304 5.016164 3.560425 5.224825 5.075995 0.000000 5.016698 6.751548 4.734796 6.414297 5.207596 3.447507 6.352774 6.269084 3.920354 2.175072 6.509558 3.439124 1.095865 2.180643 5.590887 4.875933 7.210869 6.856986 5.460943 7.200829 5.016409 2.507367 5.761982 6.797340 7.443444 4.347924 0.000000 6.458242 6.468000 5.472859 7.035301 6.198137 3.939184 6.428154 6.252857 3.445449 3.444663 5.902331 2.181401 2.182467 1.095820 5.944374 5.928096 7.778606 7.653411 5.751518 7.306999 4.349753 4.351203 4.903736 6.173087 6.667126 2.514825 2.514502 0.000000 C12H14O2 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 0 176.12719999999996 AuxInfo=1/0/N:11,8,14,12,13,9,10,3,4,6,7,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1,14.1/rA:28O1O1CCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s2s4;s7;s6;s6;s8;s9;s10;s12s13;s3;s3;s4;s4;s8;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8690022 0.5451616 0.4150779 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= 6328 NPrTT= 32214 LenC2= 5983 LenP2D= 20392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.08D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.996658483238 -615.095248821936 -0.098590338697 -615.186605823748 -0.091357001812 -614.685239969289 0.501365854459 -615.273396770597 -0.588156801308 -615.311150350940 -0.037753580344 -615.311595319558 -0.000444968618 -615.311629017848 -0.000033698290 -615.311633415880 -0.000004398032 -615.311650469652 -0.000017053772 -615.311650505666 -0.000000036014 -615.311650707183 -0.000000201518 -615.311650807251 -0.000000100068 -615.311650821667 -0.000000014415 -615.311650822165 -0.000000000498 -615.311650822214 -0.000000000049 -615.311650822219 -0.000000000005 -615.311650822 17 6.121902032091e+02 -3.144633315265e+03 1.061553440284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191895. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 2.47D+02 6.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 5.83D+01 1.18D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 1.28D-01 5.03D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 4.53D-05 5.23D-04. 51 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 4.04D-09 5.30D-06. 3 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 3.45D-13 5.79D-08. 1 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 2.97D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.843 -10.472 138.559 15.787 11.522 107.891 217.404 -20.066 265.987 50.040 58.548 229.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1410.100S 2018-02-14T08:10:54.000+01:00 -18.77307 -18.76989 -10.01010 -10.00500 -9.92465 -9.92394 -9.91689 -9.91680 -9.90855 -9.90838 -9.90811 -9.90632 -9.90529 -9.88902 -0.97064 -0.96485 -0.78175 -0.73462 -0.71542 -0.69125 -0.67556 -0.64056 -0.59054 -0.54804 -0.53728 -0.50231 -0.47885 -0.46253 -0.43881 -0.43388 -0.42127 -0.41398 -0.40430 -0.39172 -0.38886 -0.37622 -0.37368 -0.35648 -0.34722 -0.34030 -0.33185 -0.32378 -0.32075 -0.31834 -0.30684 -0.30247 -0.29875 -0.23381 -0.22757 -0.21749 -0.20690 -0.09318 -0.06768 -0.03998 -0.03732 0.07388 0.07854 0.08905 0.09928 0.11200 0.11580 0.12099 0.12746 0.13493 0.14022 0.14289 0.15307 0.15465 0.16016 0.16439 0.17323 0.17870 0.18528 0.19086 0.19391 0.21046 0.21875 0.23161 0.23260 0.24474 0.25106 0.27107 0.27545 0.28885 0.29481 0.30404 0.30728 0.32232 0.32882 0.34125 0.34686 0.35303 0.35773 0.37539 0.37912 0.38006 0.39802 0.40475 0.40694 0.41795 0.42780 0.43293 0.43669 0.44957 0.46491 0.47469 0.47849 0.49474 0.49657 0.51145 0.52929 0.55522 0.57968 0.58400 0.60869 0.61108 0.63031 0.64155 0.65926 0.67998 0.69057 0.73276 0.75988 0.79150 0.81788 0.83806 0.86469 0.87929 0.90448 0.91320 0.92132 0.93619 0.94960 0.95462 1.00217 1.01071 1.03294 1.04696 1.06656 1.09231 1.10204 1.11048 1.11893 1.14116 1.16220 1.19584 1.24937 1.28171 1.32470 1.34155 1.35532 1.49179 1.65709 1.68393 22.28909 22.39331 22.48646 22.54424 22.55456 22.57424 22.61561 22.62914 22.64923 22.66490 22.67873 22.77580 41.51973 41.53683 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 O O 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 -0.189325 -0.225372 -0.659728 -0.614508 0.226926 0.448495 0.265466 -0.470544 -0.402168 -0.374513 -0.679184 -0.239345 -0.226128 -0.241050 0.245953 0.250945 0.265281 0.242481 0.247641 0.236787 0.261827 0.259147 0.238563 0.214052 0.231724 0.229930 0.227230 0.229419 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 O O C C C C C C C C C C C C -0.189325 -0.225372 -0.162830 -0.106746 0.226926 0.448495 0.265466 0.013884 -0.140341 -0.115367 0.005154 -0.009416 0.001102 -0.011631 0.00000 2.13599031e-01 3.13830008e-01 -2.04087795e-01 1.35843087e+02 -1.04719293e+01 1.38559289e+02 1.57870658e+01 1.15220826e+01 1.07891393e+02 -13.5981 -7.7999 0.0005 0.0007 0.0008 7.8962 16.6731 34.1943 39.2664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7594 32.9325 39.1561 64.7644 71.4899 99.9723 134.5717 183.6142 224.0324 240.3713 295.4438 343.9803 389.8531 402.8163 454.4079 473.4567 479.3890 548.5493 573.5289 616.3110 658.5726 701.0993 739.9258 759.2427 784.9850 804.4776 847.4535 854.2368 906.2107 927.5382 957.4644 979.0399 989.0663 996.4205 1000.9756 1023.5282 1027.9795 1062.4881 1081.4267 1098.7572 1113.4070 1172.4554 1180.3786 1191.0978 1196.3166 1217.1652 1237.5521 1258.2968 1287.5150 1335.0587 1339.5132 1382.4140 1396.1659 1425.1471 1436.5945 1441.8751 1454.9893 1469.5549 1480.5117 1482.4391 1592.0888 1603.8766 1612.6582 1639.2998 2963.0454 2997.1981 3007.5367 3009.7796 3011.9262 3088.1189 3093.9915 3097.9512 3100.4907 3123.1841 3129.7666 3141.3078 3149.9484 3164.5080 4.5394 3.9130 3.9175 3.1898 2.5006 6.0808 4.2721 1.2290 3.7347 3.6497 4.1903 2.9019 2.3475 2.8223 3.3318 4.6268 3.3748 2.6401 3.3351 6.2559 3.8758 2.0330 1.6796 2.2312 2.0243 3.7482 2.6002 1.2471 2.0109 1.5576 2.0137 1.3881 5.3956 1.3485 2.0771 1.6516 2.2370 1.7019 1.7089 2.0104 2.0529 1.0672 1.3561 1.3596 2.0835 1.4027 1.3793 1.2734 1.4845 1.3107 1.8356 7.7432 1.2078 1.0963 1.1128 2.0459 1.1231 1.0402 1.0528 2.1427 6.1944 6.9490 7.0665 8.1786 1.0619 1.0362 1.0906 1.0628 1.0615 1.1021 1.1006 1.1031 1.1001 1.0847 1.0880 1.0927 1.0966 1.1017 0.0005 0.0025 0.0035 0.0079 0.0075 0.0358 0.0456 0.0244 0.1104 0.1242 0.2155 0.2023 0.2102 0.2698 0.4053 0.6111 0.4569 0.4681 0.6464 1.4000 0.9904 0.5888 0.5418 0.7578 0.7349 1.4292 1.1002 0.5362 0.9730 0.7895 1.0877 0.7839 3.1098 0.7889 1.2262 1.0194 1.3928 1.1319 1.1775 1.4300 1.4994 0.8643 1.1132 1.1364 1.7569 1.2244 1.2447 1.1879 1.4499 1.3764 1.9405 8.7186 1.3871 1.3119 1.3531 2.5061 1.4009 1.3235 1.3596 2.7743 9.2509 10.5321 10.8278 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