Gaussian 09 GINC-KIMIK2080 CBGUSER 000259276 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:4,2,1,3,5,7,8,13,15,11,12,14,9,10,6/E:(10,11)(13,14)/CRV:5.2,6.2,8.3,9.2,10.3,11.3,12.2,13.3,14.3,15.3/rA:31CCCCC2C3C2CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s7;s6;s6;s9;s10;s11s12;s6;s8s14;s1;s1;s2;s2;s3;s3;s4;s4;s4;s9;s10;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5689.inp" -scrdir="/scratch/" chk=000259276.chk nprocshared=4 mem=3GB #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 000259276 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 2 3 16 17 4 18 19 5 20 21 22 23 24 7 9 10 14 8 15 27 28 11 25 12 26 13 29 13 30 31 15 1.5345 1.54 1.1076 1.1068 1.5265 1.1091 1.1073 1.4411 1.115 1.1152 1.0957 1.096 1.096 1.2067 1.4076 1.4078 1.4179 1.4444 1.4447 1.1232 1.1234 1.3963 1.0883 1.3962 1.0888 1.3989 1.0889 1.399 1.089 1.0881 1.2082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 16 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 22 22 23 9 9 10 7 7 7 15 15 27 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 10 14 14 15 27 28 27 28 28 11 25 25 12 26 26 13 29 29 13 30 30 12 31 31 112.0966 109.8364 109.9325 109.6851 109.1388 105.9635 111.6875 109.5615 109.9821 109.9015 109.8609 105.6714 112.5559 109.4103 109.9412 109.5687 109.6255 105.4959 111.7467 111.6217 111.0795 107.4519 107.4059 107.3018 119.8861 120.1413 119.9726 112.3481 109.7563 109.6782 109.679 109.6729 105.4769 119.7719 119.8432 120.3849 119.7754 119.7688 120.4558 120.2866 119.7917 119.9218 120.2837 119.7927 119.9237 119.9964 120.0042 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 3 5 6 8 3 5 6 8 5 7 14 15 5 7 14 15 7 8 15 14 7 8 15 14 18 26 24 19 18 26 24 19 -1 -1 -1 -1 -2 -2 -2 -2 180.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1359 180.0392 180.2797 179.7917 180.1628 180.0347 179.8823 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 3 3 3 16 16 16 17 17 17 2 2 2 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 9 9 9 10 10 10 10 10 14 14 9 9 14 14 6 6 25 25 6 6 26 26 9 9 29 29 10 10 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 22 23 24 22 23 24 22 23 24 15 27 28 15 27 28 15 27 28 7 27 28 7 27 28 11 25 11 25 12 26 12 26 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31 179.8826 -58.106 57.6303 -57.913 64.0984 179.8347 58.3071 -179.6815 -63.9452 69.0543 -168.8801 -53.4649 -53.2363 68.8293 -175.7555 -168.916 -46.8504 68.5648 -60.2054 60.1545 179.8665 177.9791 -61.661 58.051 62.1164 -177.5237 -57.8117 -102.319 135.3822 20.0422 135.8198 13.521 -101.8191 20.5041 -101.7947 142.8653 179.6687 -57.9106 57.3552 -0.3312 122.0895 -122.6447 -0.0011 179.9989 179.9998 -0.0002 0.0009 179.9995 -179.9999 -0.0014 0.0005 -179.9986 -179.9995 0.0014 -0.0002 179.9988 -179.9987 0.0002 0.0002 -179.9989 179.9993 0.0002 -0.0004 179.9987 -179.9994 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6359 LenP2D= 20557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.74D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00052 0.00272 0.00307 0.00400 0.01217 0.02006 0.02060 0.02075 0.02102 0.02104 0.02115 0.02123 0.02127 0.02507 0.02889 0.03178 0.03264 0.03434 0.03547 0.03661 0.04285 0.04458 0.04525 0.04653 0.04831 0.04918 0.05504 0.05547 0.05864 0.07249 0.08227 0.08367 0.08745 0.10765 0.11845 0.12215 0.12265 0.13136 0.13873 0.15378 0.15769 0.15999 0.16001 0.16002 0.16005 0.16030 0.16068 0.18765 0.21986 0.22010 0.22102 0.22529 0.22839 0.23661 0.25262 0.28770 0.29020 0.30510 0.30708 0.31272 0.31964 0.32104 0.32789 0.32857 0.33028 0.33112 0.33995 0.34118 0.34177 0.34903 0.34937 0.34953 0.34988 0.35040 0.37333 0.39140 0.39352 0.41230 0.41597 0.42956 0.44776 0.45440 0.45870 0.47431 1.00081 1.01262 RFO step: Lambda=-3.44058895D-08. 1 2 3 0.02596238 0.00035775 0.00000006 0.00020718 0.00000183 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.91875 2.94118 2.09345 2.09560 2.91714 2.09238 2.09635 2.78991 2.09446 2.09593 2.09143 2.09093 2.08884 2.33171 2.69395 2.69442 2.71564 2.79750 2.79476 2.09750 2.09726 2.66477 2.06967 2.66458 2.06945 2.67394 2.07070 2.67411 2.07071 2.07040 2.33494 1.98074 1.91098 1.91055 1.90433 1.88837 1.86525 1.96363 1.90286 1.90528 1.91796 1.91406 1.85693 1.98554 1.90894 1.90319 1.90342 1.90156 1.85681 1.93972 1.93685 1.94405 1.87837 1.88125 1.88082 2.07292 2.10794 2.10232 1.99188 1.90732 1.90642 1.90430 1.90380 1.84434 2.10244 2.07888 2.10187 2.10215 2.07750 2.10354 2.10061 2.08899 2.09358 2.10085 2.08873 2.09361 2.08739 2.09782 2.09797 3.13950 3.15818 3.13288 3.15334 3.14215 3.14463 3.12616 3.13607 -3.13660 -1.00431 1.01754 -1.00429 1.12801 -3.13333 1.03511 -3.11578 -1.09393 1.10933 -3.04090 -1.01698 -1.02667 1.10628 3.13020 -3.04996 -0.91700 1.10692 -1.03536 1.05422 -3.13341 3.12409 -1.06951 1.02604 1.08869 -3.10491 -1.00935 -1.83548 2.30762 0.30381 2.31532 0.17523 -1.82858 0.29419 -1.84591 2.43347 2.97385 -1.17031 0.83484 -0.17005 1.96898 -2.30906 -0.00022 3.14154 3.14069 -0.00074 -0.00009 -3.14157 -3.14100 0.00071 0.00028 -3.14136 -3.14147 0.00007 0.00034 -3.14153 -3.14138 -0.00006 -0.00004 3.14147 -3.14158 -0.00007 -0.00027 3.14141 -3.14159 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 0.00006 0.00004 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00007 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00006 -0.00002 -0.00003 -0.00001 0.00007 0.00006 -0.00002 -0.00008 -0.00003 0.00008 0.00003 0.00002 -0.00010 0.00003 -0.00001 -0.00001 0.00003 0.00007 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00027 -0.00023 -0.00026 -0.00003 0.00011 0.00011 0.00001 0.00009 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00029 -0.00032 -0.00003 -0.00034 -0.00017 0.00024 -0.00083 0.00009 0.00027 0.00029 0.00026 0.00020 0.00023 0.00020 0.00024 0.00027 0.00024 -0.00006 -0.00011 -0.00002 0.00001 -0.00004 0.00006 -0.00009 -0.00014 -0.00005 0.00017 0.00014 0.00016 0.00023 0.00020 0.00022 0.00014 0.00011 0.00013 0.00750 0.00752 0.00729 0.00752 0.00754 0.00731 0.00733 0.00735 0.00712 -0.03803 -0.03837 -0.03797 -0.03797 -0.03831 -0.03791 0.00001 -0.00012 0.00006 -0.00007 -0.00006 0.00003 -0.00011 -0.00001 0.00002 -0.00003 0.00015 0.00010 0.00008 0.00005 -0.00002 -0.00005 -0.00001 -0.00006 0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00000 -0.00006 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00004 0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00005 0.00008 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00005 0.00000 0.00004 0.00004 0.00014 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00007 -0.00006 -0.00004 -0.00013 -0.00008 -0.00013 -0.00012 -0.00007 -0.00011 -0.00008 -0.00003 -0.00007 0.00028 0.00027 0.00028 0.00025 0.00023 0.00025 0.00027 0.00026 0.00027 0.00028 0.00027 0.00035 0.00025 0.00024 0.00032 0.00029 0.00028 0.00037 -0.00017 -0.00020 -0.00023 -0.00019 -0.00022 -0.00024 -0.00004 -0.00002 -0.00005 -0.00002 0.00004 0.00000 0.00005 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00005 0.00002 -0.00003 0.00002 -0.00003 0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00009 0.00002 -0.00007 -0.00003 0.00000 0.00008 0.00002 0.00001 -0.00010 0.00004 -0.00002 0.00003 0.00003 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00003 0.00021 -0.00018 -0.00018 -0.00005 0.00010 0.00010 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00025 -0.00029 -0.00005 -0.00040 -0.00017 0.00028 -0.00079 0.00023 0.00026 0.00029 0.00029 0.00018 0.00021 0.00020 0.00018 0.00021 0.00020 -0.00020 -0.00020 -0.00015 -0.00011 -0.00011 -0.00006 -0.00017 -0.00017 -0.00012 0.00045 0.00041 0.00044 0.00047 0.00043 0.00047 0.00041 0.00037 0.00040 0.00778 0.00779 0.00764 0.00777 0.00778 0.00763 0.00763 0.00764 0.00748 -0.03820 -0.03857 -0.03819 -0.03816 -0.03853 -0.03815 -0.00003 -0.00013 0.00001 -0.00009 -0.00002 0.00004 -0.00006 -0.00001 0.00005 -0.00002 0.00016 0.00008 0.00005 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00001 2.91881 2.94116 2.09344 2.09559 2.91714 2.09237 2.09634 2.78993 2.09446 2.09592 2.09143 2.09092 2.08883 2.33171 2.69393 2.69443 2.71563 2.79753 2.79478 2.09754 2.09719 2.66478 2.06966 2.66456 2.06945 2.67393 2.07071 2.67410 2.07071 2.07040 2.33494 1.98071 1.91094 1.91054 1.90430 1.88846 1.86528 1.96356 1.90284 1.90527 1.91804 1.91408 1.85694 1.98544 1.90898 1.90317 1.90345 1.90159 1.85685 1.93967 1.93684 1.94405 1.87837 1.88128 1.88085 2.07290 2.10814 2.10214 1.99170 1.90727 1.90653 1.90440 1.90381 1.84438 2.10245 2.07888 2.10185 2.10217 2.07750 2.10352 2.10063 2.08897 2.09359 2.10086 2.08872 2.09361 2.08737 2.09783 2.09798 3.13924 3.15789 3.13283 3.15295 3.14199 3.14491 3.12537 3.13630 -3.13634 -1.00401 1.01783 -1.00411 1.12822 -3.13312 1.03528 -3.11557 -1.09373 1.10913 -3.04110 -1.01713 -1.02678 1.10617 3.13014 -3.05013 -0.91717 1.10680 -1.03492 1.05463 -3.13297 3.12456 -1.06908 1.02651 1.08910 -3.10455 -1.00895 -1.82770 2.31541 0.31144 2.32309 0.18301 -1.82096 0.30181 -1.83827 2.44095 2.93565 -1.20888 0.79665 -0.20822 1.93045 -2.34721 -0.00025 3.14140 3.14071 -0.00083 -0.00011 -3.14153 -3.14107 0.00070 0.00034 -3.14138 -3.14131 0.00015 0.00038 -3.14152 -3.14139 -0.00010 -0.00007 3.14144 -3.14153 -0.00003 -0.00029 3.14139 -3.14158 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.112415 0.025971 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -8.028808e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 2 3 16 17 4 18 19 5 20 21 22 23 24 7 9 10 14 8 15 27 28 11 25 12 26 13 29 13 30 31 15 1.5445 1.5564 1.1078 1.1089 1.5437 1.1072 1.1093 1.4764 1.1083 1.1091 1.1067 1.1065 1.1054 1.2339 1.4256 1.4258 1.4371 1.4804 1.4789 1.1099 1.1098 1.4101 1.0952 1.41 1.0951 1.415 1.0958 1.4151 1.0958 1.0956 1.2356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 16 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 22 22 23 9 9 10 7 7 7 15 15 27 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 10 14 14 15 27 28 27 28 28 11 25 25 12 26 26 13 29 29 13 30 30 12 31 31 113.4878 109.4912 109.4666 109.1101 108.1959 106.8712 112.5074 109.0261 109.1642 109.891 109.6678 106.3943 113.763 109.3741 109.0445 109.0582 108.9513 106.3877 111.138 110.9735 111.3857 107.6226 107.7878 107.7633 118.7697 120.7759 120.4543 114.1261 109.2815 109.2301 109.1082 109.0799 105.673 120.461 119.1109 120.428 120.4442 119.032 120.5237 120.3564 119.6902 119.9535 120.3697 119.6752 119.955 119.5989 120.1963 120.2048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 A54 A55 3 5 6 8 3 5 6 5 7 14 15 5 7 14 7 8 15 14 7 8 15 18 26 24 19 18 26 24 -1 -1 -1 -1 -2 -2 -2 179.8798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.9502 179.5008 180.6731 180.0321 180.1742 179.1155 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 3 3 3 16 16 16 17 17 17 2 2 2 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 9 9 9 10 10 10 10 10 14 14 9 9 14 14 6 6 25 25 6 6 26 26 9 9 29 29 10 10 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 22 23 24 22 23 24 22 23 24 15 27 28 15 27 28 15 27 28 7 27 28 7 27 28 11 25 11 25 12 26 12 26 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 -179.7139 -57.5425 58.301 -57.5414 64.63 -179.5265 59.3073 -178.5213 -62.6777 63.5597 -174.2309 -58.2689 -58.8241 63.3853 179.3473 -174.7498 -52.5404 63.4216 -59.3219 60.4023 -179.531 178.9971 -61.2787 58.788 62.3774 -177.8984 -57.8317 -105.1651 132.2167 17.4068 132.658 10.0398 -104.7701 16.8557 -105.7626 139.4275 170.3891 -67.0536 47.8329 -9.7433 112.814 -132.2995 -0.0124 179.9968 179.9485 -0.0423 -0.0053 -179.9984 -179.9663 0.0406 0.0163 -179.9868 -179.993 0.0039 0.0192 -179.9965 -179.9878 -0.0034 -0.0024 179.993 -179.9993 -0.0039 -0.0153 179.9893 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:4,2,1,3,5,7,8,13,15,11,12,14,9,10,6/E:(10,11)(13,14)/CRV:5.2,6.2,8.3,9.2,10.3,11.3,12.2,13.3,14.3,15.3/rA:31CCCCC2C3C2CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s7;s6;s6;s9;s10;s11s12;s6;s8s14;s1;s1;s2;s2;s3;s3;s4;s4;s4;s9;s10;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534488 0.000000 1.540008 2.550324 0.000000 2.533004 1.526503 3.907318 0.000000 2.480137 3.093363 1.441124 4.476283 0.000000 7.585252 7.093756 6.796242 8.253054 5.648211 0.000000 3.536741 3.916467 2.647853 5.218451 1.206733 4.813449 0.000000 4.894504 5.108695 4.092225 6.301359 2.651114 4.070805 1.444385 0.000000 8.855601 8.373221 8.082603 9.468529 6.856802 1.407616 5.908730 4.927806 0.000000 7.615524 6.974015 6.852807 8.131899 5.925758 1.407779 5.332486 4.929858 2.436804 0.000000 9.973901 9.378480 9.217975 10.436872 8.068834 2.425501 7.191358 6.289137 1.396332 2.802440 0.000000 8.897577 8.160997 8.167356 9.248482 7.298674 2.425553 6.728524 6.290621 2.802520 1.396178 2.422996 0.000000 9.995399 9.287438 9.258078 10.340621 8.262869 2.800808 7.545063 6.871612 2.424216 2.424149 1.398885 1.399001 0.000000 6.484534 6.171892 5.669751 7.377247 4.411344 1.417915 3.472037 2.652896 2.448727 2.446790 3.722582 3.721229 4.218722 0.000000 5.659930 5.554668 4.833329 6.778117 3.469285 2.626106 2.400069 1.444714 3.547899 3.546090 4.880877 4.879467 5.426913 1.208192 0.000000 1.107608 2.175989 2.178892 2.765922 2.697793 7.875382 3.546986 4.771096 9.056526 8.082915 10.248612 9.404209 10.406558 6.675492 5.732839 0.000000 1.106791 2.176608 2.171234 2.770204 3.409716 8.578643 4.539257 5.931933 9.878235 8.522103 10.967283 9.770727 10.921993 7.511264 6.705895 1.768073 0.000000 2.173598 1.109136 2.780010 2.170961 2.766066 6.148251 3.285063 4.290293 7.381106 6.127924 8.407147 7.337929 8.391024 5.221115 4.632349 2.536263 3.092342 0.000000 2.177612 1.107283 2.782079 2.169052 3.470337 7.028071 4.342671 5.556423 8.370134 6.697750 9.270359 7.802661 9.022712 6.256653 5.796325 3.094369 2.541524 1.766279 0.000000 2.180840 3.500074 1.114975 4.703304 2.096753 7.569043 3.197626 4.584670 8.816999 7.688856 9.986176 9.011441 10.075315 6.392867 5.482407 2.572230 2.421488 3.833781 3.742831 0.000000 2.187897 2.753874 1.115239 4.185298 2.097670 6.657932 3.201183 4.591237 8.010910 6.499941 9.037947 7.738319 8.921511 5.695406 5.048583 3.102791 2.569895 3.054723 2.520966 1.775207 0.000000 2.806113 2.184042 4.237841 1.095659 5.084662 9.178381 5.971918 7.160103 10.433799 8.986739 11.388432 10.087162 11.234203 8.303935 7.688601 3.130947 2.590433 3.095285 2.541401 4.868605 4.433712 0.000000 2.803997 2.182780 4.236900 1.096043 4.632215 8.519790 5.252230 6.227473 9.654712 8.566433 10.693425 9.727789 10.729095 7.551301 6.851393 2.582925 3.134821 2.538408 3.092448 4.940377 4.757206 1.766942 0.000000 3.490631 2.176019 4.719340 1.096050 5.148750 8.178596 5.767722 6.725201 9.360748 7.960797 10.226620 8.970516 10.053124 7.453087 7.004920 3.775082 3.779740 2.507349 2.504295 5.615099 4.853682 1.766427 1.765557 0.000000 9.071664 8.697337 8.304329 9.768172 6.983155 2.165774 5.922467 4.747767 1.088343 3.422207 2.161382 3.890858 3.412269 2.676109 3.526379 9.148173 10.126924 7.675012 8.820161 8.975258 8.367351 10.760268 9.840044 9.724793 0.000000 6.787238 6.128632 6.031829 7.327741 5.258336 2.165521 4.855586 4.750031 3.422125 1.088825 3.891255 2.162394 3.413158 2.671797 3.521743 7.354272 7.635304 5.374043 5.754125 6.893798 5.579326 8.120710 7.852016 7.181175 4.319676 0.000000 5.557508 5.993019 4.592234 7.216400 3.208411 4.571196 2.108231 1.123216 5.269389 5.525273 6.640275 6.843846 7.324457 3.209261 2.107538 5.385921 6.522457 5.270648 6.432528 4.845190 5.114679 8.011639 7.111699 7.723113 4.955298 5.425486 0.000000 5.092650 5.235893 4.593922 6.218354 3.209166 4.571105 2.107349 1.123353 5.267262 5.527112 6.638571 6.845296 7.324351 3.209193 2.107566 4.758690 6.160859 4.352599 5.855266 5.110067 5.243348 7.138837 5.967108 6.612788 4.951378 5.428897 1.787999 0.000000 10.948403 10.368024 10.198476 11.393986 9.001639 3.412515 8.064270 7.053447 2.155549 3.891353 1.088918 3.409268 2.159233 4.601231 5.697079 11.168606 11.961141 9.370939 10.303225 10.944180 10.063226 12.368294 11.599052 11.173822 2.487858 4.980171 7.323988 7.321309 0.000000 9.151908 8.338640 8.457955 9.393264 7.745244 3.412619 7.319784 7.055835 3.891468 2.155450 3.409295 1.088952 2.159386 4.599323 5.694969 9.758879 9.947585 7.608257 7.849095 9.319588 7.906166 10.163326 9.974018 9.054571 4.979808 2.489144 7.649928 7.652300 4.307651 0.000000 10.981816 10.219990 10.261457 11.235621 9.307883 3.888889 8.618247 7.959693 3.409053 3.408943 2.159419 2.159473 1.088081 5.306802 6.514994 11.423879 11.885866 9.343906 9.903447 11.087052 9.875459 12.113685 11.656156 10.889151 4.310021 4.311022 8.402546 8.402442 2.486165 2.486252 0.000000 1.0744763 0.1842765 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|31 H 1S|2S 1.17431 0.81425 0.72729 0.61063 0.88503 0.89063 0.87855 0.14734 0.11575 0.10125 1.17428 0.81429 0.72503 0.59820 0.89094 0.88564 0.88704 0.14926 0.12440 0.10506 1.17421 0.81424 0.72586 0.64385 0.89167 0.90509 0.90581 0.14281 0.15026 0.14226 1.17422 0.81435 0.72640 0.67443 0.91034 0.91276 0.89688 0.20683 0.21003 0.17544 1.17448 0.81374 0.74853 0.27761 0.88605 0.86134 0.82641 0.09495 0.11567 0.15207 1.17429 0.81393 0.76056 0.39317 0.90866 0.90880 0.82521 -0.09277 -0.16179 0.11971 1.17441 0.81383 0.73985 0.28528 0.88827 0.87104 0.83200 0.10787 0.11787 0.18961 1.17413 0.81430 0.72512 0.67959 0.87004 0.92321 0.94815 0.07778 0.16145 0.20755 1.17437 0.81399 0.75305 0.54483 0.91730 0.91105 0.79490 0.04941 0.21815 0.23322 1.17437 0.81399 0.75330 0.54764 0.94386 0.88888 0.79016 0.14883 0.12933 0.21629 1.17438 0.81413 0.75574 0.51310 0.93708 0.89632 0.78915 0.09766 0.04657 0.20269 1.17438 0.81413 0.75577 0.51330 0.92122 0.91010 0.79128 -0.04559 0.16841 0.22350 1.17439 0.81414 0.75526 0.52367 0.94025 0.89166 0.78852 0.12180 0.04759 0.19315 1.17440 0.81363 0.74873 0.32022 0.94575 0.83845 0.82168 0.04702 0.19713 0.20855 1.17445 0.81386 0.74858 0.26299 0.93164 0.83361 0.80908 -0.02084 0.16322 0.17175 0.51296 0.28222 0.51494 0.28906 0.51244 0.26372 0.51488 0.29255 0.50614 0.26383 0.50523 0.26825 0.51515 0.27557 0.51477 0.27107 0.51513 0.26435 0.51791 0.23064 0.51732 0.22936 0.49648 0.25055 0.49657 0.25118 0.51922 0.24941 0.51918 0.24935 0.51943 0.24769 0.4862 -0.1692 0.0412 0.5164 -75.4109 -82.3023 -90.5708 -0.3689 -1.4639 5.6130 7.3505 0.4590 -7.8095 -0.3689 -1.4639 5.6130 -39.4844 44.4180 37.9440 -6.3281 0.5424 -0.2059 14.7260 8.2659 9.6066 -8.5210 -6511.0102 -1265.9269 -478.4082 474.9094 -354.1302 529.4388 107.4426 -317.9419 97.6195 -1363.2038 -1307.8334 -291.1481 114.1604 -99.4849 187.7338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:4,2,1,3,5,7,8,13,15,11,12,14,9,10,6/E:(10,11)(13,14)/CRV:5.2,6.2,8.3,9.2,10.3,11.3,12.2,13.3,14.3,15.3/rA:31CCCCC2C3C2CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s7;s6;s6;s9;s10;s11s12;s6;s8s14;s1;s1;s2;s2;s3;s3;s4;s4;s4;s9;s10;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544538 0.000000 1.556404 2.593103 0.000000 2.567873 1.543682 3.966987 0.000000 2.540441 3.127864 1.476356 4.543928 0.000000 7.880282 7.410521 7.031308 8.621392 5.833394 0.000000 3.627937 3.958698 2.710241 5.298751 1.233886 4.948012 0.000000 5.021477 5.176503 4.190489 6.406111 2.714165 4.151481 1.480374 0.000000 9.127304 8.627386 8.326806 9.755573 7.055774 1.425579 6.064329 5.038193 0.000000 7.987203 7.432882 7.119984 8.668661 6.134492 1.425827 5.481521 5.020753 2.453941 0.000000 10.276288 9.682881 9.483000 10.782248 8.285193 2.461495 7.361138 6.412298 1.410133 2.826894 0.000000 9.281677 8.638988 8.446526 9.812793 7.518620 2.461419 6.890362 6.398501 2.826612 1.410034 2.445942 0.000000 10.352034 9.694609 9.542754 10.814473 8.493327 2.847946 7.723011 6.999361 2.451008 2.451167 1.414987 1.415080 0.000000 6.744570 6.429187 5.879171 7.678188 4.575850 1.437054 3.589941 2.714467 2.488755 2.484990 3.778015 3.775363 4.284997 0.000000 5.861848 5.728443 4.993173 6.992201 3.590416 2.672568 2.483649 1.478924 3.622419 3.604165 4.968433 4.955021 5.520443 1.235598 0.000000 1.107807 2.180518 2.185996 2.793080 2.788763 8.235008 3.690990 4.959257 9.393232 8.517106 10.616307 9.851964 10.829085 6.999862 6.000271 0.000000 1.108945 2.181047 2.174874 2.807122 3.465333 8.831694 4.629375 6.061097 10.117521 8.834331 11.230078 10.093119 11.225884 7.738864 6.887294 1.780469 0.000000 2.174076 1.107240 2.812334 2.184491 2.778813 6.511849 3.300808 4.332279 7.666125 6.659037 8.752341 7.887928 8.856894 5.509889 4.816427 2.534910 3.090778 0.000000 2.177426 1.109339 2.821284 2.183187 3.475943 7.275491 4.342488 5.576279 8.559826 7.086908 9.509834 8.213491 9.362277 6.445146 5.905131 3.093218 2.525069 1.774818 0.000000 2.189818 3.535111 1.108338 4.753035 2.115807 7.763498 3.246688 4.668491 9.039757 7.891604 10.224491 9.228298 10.315354 6.566505 5.614209 2.537236 2.453110 3.840473 3.798938 0.000000 2.186114 2.822105 1.109119 4.258647 2.115029 6.889175 3.244493 4.674899 8.257170 6.758434 9.306734 8.011354 9.205509 5.896745 5.194822 3.097179 2.519737 3.137468 2.595952 1.775445 0.000000 2.831951 2.200003 4.288323 1.106738 5.153076 9.519494 6.058377 7.274955 10.705437 9.476913 11.711443 10.603695 11.671368 8.587080 7.895507 3.147353 2.618021 3.111109 2.553715 4.922838 4.481746 0.000000 2.837793 2.197719 4.288206 1.106470 4.711082 8.937353 5.357384 6.364712 9.991781 9.150091 11.091091 10.341532 11.256599 7.898394 7.108598 2.609915 3.181040 2.546280 3.109040 4.964104 4.820827 1.786229 0.000000 3.531857 2.202089 4.788157 1.105365 5.208450 8.551365 5.827472 6.800303 9.630488 8.539869 10.566991 9.586595 10.552965 7.743808 7.197931 3.812796 3.818997 2.535993 2.527579 5.675826 4.948492 1.787218 1.786723 0.000000 9.294288 8.862490 8.528967 9.945770 7.167414 2.179669 6.069987 4.856559 1.095220 3.444363 2.179983 3.921817 3.445393 2.708009 3.597343 9.433220 10.330540 7.850789 8.928305 9.195557 8.597648 10.936860 10.062700 9.862206 0.000000 7.198251 6.675234 6.302183 7.965042 5.462393 2.178934 4.991351 4.822860 3.443673 1.095105 3.921977 2.180819 3.446057 2.700343 3.563102 7.821701 7.977436 6.006199 6.236452 7.079335 5.835788 8.700196 8.526982 7.884040 4.344799 0.000000 5.650479 6.033348 4.670285 7.283058 3.249825 4.632635 2.123358 1.109948 5.398357 5.563679 6.775013 6.906946 7.435101 3.248874 2.119887 5.517323 6.628517 5.278127 6.447218 4.912880 5.192952 8.093750 7.192278 7.765645 5.116537 5.419503 0.000000 5.201658 5.250907 4.670012 6.278388 3.250065 4.633995 2.122606 1.109820 5.332647 5.630885 6.724588 6.962515 7.438871 3.248299 2.119430 4.951249 6.285984 4.320809 5.813807 5.182974 5.294972 7.221213 6.074986 6.626059 4.990343 5.538609 1.768966 0.000000 11.229073 10.628888 10.460431 11.682426 9.216877 3.451707 8.235790 7.181153 2.172526 3.922662 1.095769 3.439884 2.179728 4.658716 5.788509 11.513321 12.207876 9.664156 10.503087 11.189549 10.333093 12.641082 11.938379 11.443919 2.507569 5.017740 7.481783 7.398705 0.000000 9.566717 8.887267 8.740426 10.049714 7.963740 3.451618 7.476964 7.159260 3.922384 2.172279 3.439883 1.095773 2.179832 4.654904 5.768053 10.234923 10.293098 8.236107 8.335707 9.527180 8.179555 10.764143 10.675918 9.790284 5.017586 2.508747 7.693189 7.780000 4.346826 0.000000 11.350001 10.645970 10.554539 11.733357 9.545559 3.943553 8.802984 8.094955 3.443421 3.443576 2.182202 2.182377 1.095607 5.380604 6.616039 11.858118 12.199001 9.830073 10.263042 11.334705 10.168794 12.573165 12.208584 11.419147 4.350871 4.351792 8.521244 8.525517 2.513153 2.513414 0.000000 1.0876651 0.1696006 0.1580928 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= 171 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6275 LenP2D= 20223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.01D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.961713624742 -580.067629473812 -0.105915849070 -580.222384861396 -0.154755387584 -579.972736301163 0.249648560233 -580.216994952257 -0.244258651093 -580.247977903820 -0.030982951563 -580.248096147305 -0.000118243486 -580.248106758246 -0.000010610940 -580.248110986402 -0.000004228157 -580.248101407419 0.000009578984 -580.248101314271 0.000000093148 -580.248101570435 -0.000000256164 -580.248101642007 -0.000000071572 -580.248101671674 -0.000000029667 -580.248101673735 -0.000000002061 -580.248101673845 -0.000000000110 -580.248101673853 -0.000000000007 -580.248101673855 -0.000000000003 -580.248101674 18 5.776738049532e+02 -2.931183968355e+03 9.806573426302e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91273083e-01 -6.65602907e-02 1.61917945e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003567131 -0.002347263 0.000028082 -0.003522264 0.001242142 0.001022263 0.015670995 -0.006099076 -0.015860218 -0.002146769 -0.003936765 0.003559168 0.020612670 -0.017228438 -0.012527343 0.006462311 0.002178381 0.000617728 -0.017674856 0.019101137 0.010269864 0.004325561 0.025507812 0.012023901 -0.003611864 0.005600816 0.002905495 0.002443470 -0.006385100 -0.003211594 -0.007114847 0.006309040 0.003473915 0.000306248 -0.009132262 -0.004387265 -0.010228211 -0.004334668 -0.001444608 -0.033744242 -0.013241000 -0.004235680 0.025503844 0.014299594 0.005292937 -0.001017871 0.000556645 0.000019232 0.000247465 -0.001933038 -0.001043885 0.001235096 0.000618482 -0.000310716 0.000839656 -0.000534838 -0.001772146 -0.002420964 -0.001257090 0.001574802 0.001938646 0.001075995 0.002964551 0.005703426 -0.003011095 -0.003111619 0.001864666 0.004962860 0.004220864 -0.003448883 -0.004643296 0.003152413 0.001426102 0.003815080 0.001736343 0.003734558 -0.001320815 -0.000870297 -0.000449825 -0.005647518 0.004183468 -0.001178281 -0.000351814 -0.006988854 -0.003865431 0.002343868 0.001360401 -0.000648979 -0.004213159 -0.001985696 -0.004808560 -0.001994617 -0.000655504 0.033744242 0.008140271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.252462306908 -580.256514030295 -0.004051723387 -580.256525148857 -0.000011118562 -580.256525842761 -0.000000693904 -580.256527341387 -0.000001498626 -580.256642974776 -0.000115633389 -580.256643050307 -0.000000075531 -580.256643011740 0.000000038567 -580.256643110122 -0.000000098381 -580.256643113766 -0.000000003644 -580.256643114302 -0.000000000536 -580.256643114333 -0.000000000031 -580.256643114322 0.000000000011 -580.256643114 13 5.769009223551e+02 -2.901204187313e+03 9.661034633333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.948674 -9.931983 -9.917264 -9.911710 -9.909635 -9.909243 -9.909140 -9.908906 -9.908698 -9.905223 -9.902346 -9.900626 -9.895088 -9.886354 -9.878618 -0.781461 -0.738559 -0.726611 -0.701889 -0.677877 -0.677026 -0.648450 -0.622737 -0.574394 -0.557326 -0.547293 -0.518032 -0.485820 -0.453566 -0.435831 -0.421485 -0.416083 -0.406036 -0.404783 -0.394418 -0.385919 -0.382439 -0.375479 -0.375347 -0.337319 -0.335359 -0.318194 -0.315194 -0.306019 -0.297195 -0.284985 -0.278247 -0.268846 -0.236075 -0.228766 -0.221439 -0.218597 -0.199578 -0.057340 -0.038972 0.006611 0.021590 0.033734 0.048592 0.077652 0.084895 0.096624 0.108300 0.117732 0.124853 0.128463 0.133995 0.136448 0.141979 0.147294 0.151994 0.159044 0.163377 0.164729 0.175398 0.180151 0.182862 0.194539 0.201607 0.205260 0.210023 0.211983 0.218747 0.224852 0.232268 0.241729 0.246628 0.260602 0.265903 0.271474 0.273000 0.278077 0.291833 0.296019 0.299357 0.304620 0.312959 0.315635 0.325075 0.332304 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.17433 0.81426 0.72687 0.61648 0.87908 0.89177 0.87290 0.14674 0.12575 0.09282 1.17430 0.81430 0.72459 0.60594 0.88708 0.88845 0.87838 0.14386 0.13537 0.09694 1.17425 0.81425 0.72653 0.65038 0.88088 0.89985 0.90307 0.13812 0.15176 0.14732 1.17426 0.81437 0.72489 0.68575 0.90184 0.90746 0.89032 0.20284 0.21137 0.17689 1.17453 0.81382 0.74811 0.33653 0.87312 0.84539 0.81625 0.09125 0.11465 0.16247 1.17434 0.81397 0.75827 0.42304 0.89393 0.88215 0.83992 -0.09047 -0.09111 0.05636 1.17446 0.81390 0.73989 0.33293 0.87565 0.85799 0.81904 0.10270 0.11514 0.19447 1.17418 0.81430 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C C C C C C C C H H H H H H H H H H H H H H H H -0.341008 -0.349221 -0.486415 -0.689993 0.023886 0.339599 -0.026168 -0.560588 -0.395240 -0.394980 -0.222990 -0.221355 -0.245939 -0.124084 0.097905 0.201688 0.194369 0.222809 0.190388 0.232145 0.228286 0.205389 0.210356 0.218226 0.245693 0.248551 0.257057 0.256593 0.227751 0.227943 0.229345 0.00000 2.12593430e-01 -7.26746913e-02 1.24682208e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5404 -0.1847 0.0317 0.5719 -74.3631 -83.5893 -89.6554 -0.2210 -1.8975 6.5604 8.1728 -1.0534 -7.1194 -0.2210 -1.8975 6.5604 -36.2407 43.5436 39.4506 2.3543 -4.0889 1.1333 13.2030 6.3459 11.4640 -12.3237 -6996.0979 -1222.6732 -561.7744 553.0866 -431.4406 590.7852 109.7032 -367.1733 106.9527 -1463.2967 -1397.2445 -290.6439 143.5911 -120.7702 214.3189 0 -580.2566431 5.056E-9 4.884E-6 6.0763062,-0.7831703,-5.293136,-0.1643353,-1.4107363,4.8775103 C01 [X(C15H16)] 0.2125934 -0.0726747 0.0124682 @ -0.000006002 -0.000006649 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0.000002127 -0.000003493 0.000001080 0.000000464 0.000003961 0.000002059 -0.000000544 -0.000000198 0.000000943 -0.000000494 0.000001069 180.16049999999996 AuxInfo=1/0/N:4,2,1,3,5,7,8,13,15,11,12,14,9,10,6/E:(10,11)(13,14)/CRV:5.2,6.2,8.3,9.2,10.3,11.3,12.2,13.3,14.3,15.3/rA:31CCCCC2C3C2CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s7;s6;s6;s9;s10;s11s12;s6;s8s14;s1;s1;s2;s2;s3;s3;s4;s4;s4;s9;s10;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000259276 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:4,2,1,3,5,7,8,13,15,11,12,14,9,10,6/E:(10,11)(13,14)/CRV:5.2,6.2,8.3,9.2,10.3,11.3,12.2,13.3,14.3,15.3/rA:31CCCCC2C3C2CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s7;s6;s6;s9;s10;s11s12;s6;s8s14;s1;s1;s2;s2;s3;s3;s4;s4;s4;s9;s10;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6500.inp" -scrdir="/scratch/" chk=000259276-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259276 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000134 0.000029 0.077259 0.031122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.527360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 777.9431270184 182 424 182 53 53 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:4,2,1,3,5,7,8,13,15,11,12,14,9,10,6/E:(10,11)(13,14)/CRV:5.2,6.2,8.3,9.2,10.3,11.3,12.2,13.3,14.3,15.3/rA:31CCCCC2C3C2CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s7;s6;s6;s9;s10;s11s12;s6;s8s14;s1;s1;s2;s2;s3;s3;s4;s4;s4;s9;s10;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544538 0.000000 1.556405 2.593103 0.000000 2.567873 1.543683 3.966988 0.000000 2.540441 3.127863 1.476355 4.543928 0.000000 7.880282 7.410520 7.031308 8.621393 5.833394 0.000000 3.627938 3.958698 2.710241 5.298752 1.233887 4.948012 0.000000 5.021477 5.176502 4.190489 6.406111 2.714165 4.151481 1.480373 0.000000 9.127304 8.627385 8.326806 9.755572 7.055774 1.425579 6.064328 5.038193 0.000000 7.987203 7.432881 7.119984 8.668661 6.134492 1.425827 5.481521 5.020753 2.453941 0.000000 10.276289 9.682881 9.483000 10.782249 8.285194 2.461495 7.361138 6.412299 1.410134 2.826895 0.000000 9.281677 8.638988 8.446526 9.812793 7.518620 2.461419 6.890362 6.398501 2.826612 1.410034 2.445942 0.000000 10.352034 9.694609 9.542755 10.814473 8.493328 2.847946 7.723011 6.999361 2.451008 2.451168 1.414987 1.415081 0.000000 6.744571 6.429187 5.879172 7.678189 4.575850 1.437054 3.589941 2.714467 2.488754 2.484990 3.778015 3.775363 4.284997 0.000000 5.861848 5.728443 4.993173 6.992202 3.590417 2.672568 2.483648 1.478924 3.622418 3.604165 4.968433 4.955021 5.520443 1.235598 0.000000 1.107807 2.180518 2.185996 2.793080 2.788763 8.235007 3.690990 4.959257 9.393232 8.517105 10.616307 9.851964 10.829085 6.999862 6.000270 0.000000 1.108944 2.181047 2.174874 2.807122 3.465332 8.831694 4.629375 6.061097 10.117520 8.834331 11.230078 10.093119 11.225884 7.738864 6.887294 1.780469 0.000000 2.174077 1.107240 2.812335 2.184491 2.778813 6.511849 3.300808 4.332279 7.666124 6.659037 8.752341 7.887928 8.856893 5.509889 4.816427 2.534910 3.090778 0.000000 2.177426 1.109339 2.821285 2.183187 3.475943 7.275491 4.342488 5.576279 8.559826 7.086908 9.509835 8.213492 9.362278 6.445147 5.905132 3.093217 2.525068 1.774818 0.000000 2.189819 3.535111 1.108338 4.753035 2.115807 7.763499 3.246688 4.668491 9.039757 7.891604 10.224492 9.228298 10.315354 6.566506 5.614209 2.537236 2.453110 3.840473 3.798938 0.000000 2.186115 2.822105 1.109120 4.258647 2.115029 6.889175 3.244494 4.674899 8.257169 6.758434 9.306734 8.011354 9.205509 5.896746 5.194822 3.097179 2.519737 3.137469 2.595953 1.775445 0.000000 2.831951 2.200003 4.288323 1.106737 5.153075 9.519494 6.058377 7.274955 10.705436 9.476913 11.711444 10.603695 11.671368 8.587081 7.895507 3.147353 2.618021 3.111109 2.553715 4.922838 4.481746 0.000000 2.837792 2.197719 4.288206 1.106470 4.711081 8.937353 5.357384 6.364712 9.991780 9.150091 11.091092 10.341532 11.256600 7.898395 7.108599 2.609915 3.181040 2.546280 3.109039 4.964104 4.820827 1.786228 0.000000 3.531857 2.202089 4.788157 1.105365 5.208449 8.551365 5.827472 6.800303 9.630488 8.539869 10.566991 9.586594 10.552964 7.743809 7.197931 3.812795 3.818996 2.535992 2.527578 5.675826 4.948491 1.787218 1.786723 0.000000 9.294289 8.862490 8.528967 9.945770 7.167414 2.179669 6.069987 4.856559 1.095220 3.444364 2.179984 3.921818 3.445393 2.708009 3.597343 9.433220 10.330539 7.850789 8.928306 9.195557 8.597649 10.936860 10.062700 9.862206 0.000000 7.198251 6.675233 6.302184 7.965042 5.462393 2.178934 4.991351 4.822860 3.443673 1.095105 3.921977 2.180819 3.446057 2.700343 3.563102 7.821701 7.977436 6.006198 6.236452 7.079335 5.835788 8.700196 8.526982 7.884039 4.344799 0.000000 5.650480 6.033347 4.670285 7.283058 3.249826 4.632636 2.123358 1.109948 5.398357 5.563679 6.775014 6.906947 7.435102 3.248874 2.119887 5.517323 6.628517 5.278127 6.447219 4.912880 5.192953 8.093749 7.192278 7.765645 5.116537 5.419503 0.000000 5.201658 5.250907 4.670012 6.278389 3.250066 4.633994 2.122606 1.109820 5.332646 5.630885 6.724588 6.962515 7.438871 3.248299 2.119430 4.951249 6.285985 4.320809 5.813808 5.182974 5.294972 7.221213 6.074987 6.626059 4.990343 5.538609 1.768966 0.000000 11.229073 10.628888 10.460431 11.682426 9.216878 3.451706 8.235789 7.181153 2.172526 3.922662 1.095768 3.439884 2.179728 4.658716 5.788509 11.513320 12.207876 9.664156 10.503087 11.189550 10.333093 12.641082 11.938379 11.443918 2.507569 5.017740 7.481783 7.398705 0.000000 9.566717 8.887267 8.740427 10.049714 7.963740 3.451617 7.476964 7.159259 3.922383 2.172279 3.439883 1.095772 2.179831 4.654903 5.768052 10.234923 10.293098 8.236106 8.335708 9.527180 8.179555 10.764143 10.675918 9.790284 5.017585 2.508747 7.693190 7.780000 4.346825 0.000000 11.350001 10.645969 10.554539 11.733357 9.545559 3.943554 8.802984 8.094956 3.443422 3.443576 2.182202 2.182377 1.095608 5.380604 6.616040 11.858118 12.199001 9.830073 10.263043 11.334706 10.168795 12.573165 12.208584 11.419147 4.350871 4.351792 8.521245 8.525517 2.513153 2.513414 0.000000 C15H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:4,2,1,3,5,7,8,13,15,11,12,14,9,10,6/E:(10,11)(13,14)/CRV:5.2,6.2,8.3,9.2,10.3,11.3,12.2,13.3,14.3,15.3/rA:31CCCCC2C3C2CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s7;s6;s6;s9;s10;s11s12;s6;s8s14;s1;s1;s2;s2;s3;s3;s4;s4;s4;s9;s10;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0876650 0.1696006 0.1580928 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= 7503 NPrTT= 38038 LenC2= 6275 LenP2D= 20223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.01D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 170 170 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.995811103245 -580.090177584036 -0.094366480792 -580.223339313898 -0.133161729862 -579.865675069770 0.357664244128 -580.209776008662 -0.344100938891 -580.256322608653 -0.046546599991 -580.256554943820 -0.000232335167 -580.256575023923 -0.000020080102 -580.256584057059 -0.000009033136 -580.256603194629 -0.000019137570 -580.256602549181 0.000000645447 -580.256603484793 -0.000000935612 -580.256603478092 0.000000006701 -580.256603532554 -0.000000054462 -580.256603536637 -0.000000004084 -580.256603536898 -0.000000000260 -580.256603536922 -0.000000000024 -580.256603536921 0.000000000000 -580.256603537 18 5.769010360644e+02 -2.901204194533e+03 9.661034279134e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742867. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.12D-15 1.04D-09 XBig12= 4.39D+02 1.40D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.12D-15 1.04D-09 XBig12= 1.44D+02 2.09D+00. 93 vectors produced by pass 2 Test12= 7.12D-15 1.04D-09 XBig12= 7.15D-01 9.66D-02. 93 vectors produced by pass 3 Test12= 7.12D-15 1.04D-09 XBig12= 3.34D-04 2.47D-03. 52 vectors produced by pass 4 Test12= 7.12D-15 1.04D-09 XBig12= 7.42D-08 3.72D-05. 6 vectors produced by pass 5 Test12= 7.12D-15 1.04D-09 XBig12= 4.90D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 7.12D-15 1.04D-09 XBig12= 1.31D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.068 -24.353 141.432 -13.902 -22.747 114.904 403.329 -59.580 256.447 -37.248 -72.163 200.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1176.100S 2018-02-21T06:40:36.000+01:00 -9.94867 -9.93199 -9.91726 -9.91172 -9.90964 -9.90925 -9.90915 -9.90891 -9.90870 -9.90522 -9.90234 -9.90062 -9.89508 -9.88635 -9.87861 -0.78147 -0.73855 -0.72661 -0.70189 -0.67787 -0.67703 -0.64845 -0.62274 -0.57439 -0.55733 -0.54730 -0.51803 -0.48583 -0.45356 -0.43583 -0.42148 -0.41608 -0.40603 -0.40478 -0.39441 -0.38592 -0.38243 -0.37547 -0.37535 -0.33732 -0.33536 -0.31819 -0.31520 -0.30602 -0.29720 -0.28498 -0.27825 -0.26885 -0.23608 -0.22877 -0.22143 -0.21859 -0.19958 -0.05735 -0.03897 0.00660 0.02159 0.03374 0.04859 0.07761 0.08490 0.09662 0.10830 0.11774 0.12486 0.12846 0.13400 0.13646 0.14198 0.14730 0.15198 0.15905 0.16337 0.16473 0.17539 0.18014 0.18288 0.19453 0.20161 0.20527 0.21001 0.21197 0.21875 0.22485 0.23223 0.24173 0.24664 0.26060 0.26588 0.27148 0.27299 0.27808 0.29184 0.29603 0.29935 0.30459 0.31298 0.31565 0.32509 0.33227 0.34554 0.35176 0.36031 0.36241 0.37520 0.37892 0.38691 0.39307 0.39617 0.40493 0.40909 0.41794 0.43128 0.43959 0.44486 0.46093 0.47061 0.48172 0.48644 0.49389 0.52180 0.53724 0.56270 0.57277 0.58131 0.58947 0.61344 0.62091 0.63942 0.65385 0.66834 0.67620 0.70809 0.76284 0.80280 0.85254 0.87032 0.88593 0.89827 0.91574 0.91681 0.92675 0.93816 0.93987 0.95964 0.98315 0.99499 1.02216 1.04534 1.05088 1.08426 1.08772 1.09319 1.10732 1.11368 1.11936 1.15194 1.16401 1.19467 1.20705 1.23380 1.26356 1.29837 1.30368 1.33781 1.38517 1.47444 22.28426 22.41203 22.46258 22.52990 22.54958 22.57283 22.60601 22.62797 22.65447 22.66572 22.67603 22.67815 22.76800 22.83850 22.86144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.340977 -0.349067 -0.486450 -0.689961 0.024035 0.339596 -0.026369 -0.560397 -0.395240 -0.394997 -0.222941 -0.221360 -0.245950 -0.123916 0.097695 0.201668 0.194344 0.222745 0.190345 0.232148 0.228271 0.205365 0.210329 0.218217 0.245692 0.248521 0.257047 0.256584 0.227723 0.227942 0.229358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C C C C C C C C C 0.055035 0.064023 -0.026031 -0.056049 0.024035 0.339596 -0.026369 -0.046766 -0.149548 -0.146476 0.004782 0.006582 -0.016593 -0.123916 0.097695 0.00000 -2.22139259e-01 -3.39025876e-02 1.23531399e-02 2.41068120e+02 -2.43530449e+01 1.41432256e+02 -1.39023827e+01 -2.27465832e+01 1.14904272e+02 -28.4048 -11.2283 -5.0667 0.0001 0.0004 0.0005 2.8376 5.0539 23.4365 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.1629 -2.5204 22.5375 48.1872 58.6431 88.9182 100.6123 138.4187 201.8111 225.1793 229.3610 245.6236 265.4729 325.2196 358.4291 374.1332 382.9374 402.7427 493.2139 518.5966 539.3935 553.7271 618.3340 698.0168 709.8635 714.2535 752.4642 774.0199 808.2679 854.4262 871.8759 904.6039 926.7267 926.9192 958.9081 979.4158 986.3406 994.2998 996.8871 1028.5226 1057.2068 1078.6531 1095.5557 1107.0733 1158.4948 1172.6580 1186.8079 1198.1172 1209.0517 1230.9620 1267.6447 1285.2865 1298.1801 1309.5606 1311.9494 1321.5175 1354.2501 1368.5966 1388.8272 1433.3235 1442.6667 1454.7527 1461.8939 1473.5471 1478.2872 1482.7476 1485.7094 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