Gaussian 09 GINC-KIMIK2076 CBGUSER 000098027 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:7,8,14,13,11,10,5,15,6,4,12,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s3;s9;s10;s2s11;s12;s13;s2s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6219.inp" -scrdir="/scratch/" chk=000098027.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000098027 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 16 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 6 9 12 15 9 5 7 8 16 6 17 18 19 20 21 22 23 24 25 26 10 11 27 12 28 13 14 29 15 30 31 1.4222 1.3645 1.3279 1.3589 1.2207 1.5373 1.5304 1.5293 1.0971 1.524 1.0978 1.0979 1.0949 1.0947 1.0959 1.0945 1.0951 1.0943 1.0956 1.0949 1.4805 1.3408 1.0848 1.4735 1.0878 1.3401 1.4154 1.0807 1.3754 1.0804 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 12 5 5 5 7 7 8 4 4 4 6 6 17 1 1 1 5 5 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 3 9 9 11 10 10 12 2 2 11 12 12 14 13 13 15 2 2 14 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 15 7 8 16 8 16 16 6 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 3 10 10 11 27 27 12 28 28 11 13 13 14 29 29 15 30 30 14 31 31 115.7962 104.4473 109.8511 112.3887 107.832 109.7416 108.584 108.343 113.7409 109.6563 109.6886 109.2152 108.9653 105.2229 108.6983 108.6884 108.3094 110.7765 110.9575 109.3445 109.975 112.5152 111.1494 106.9954 107.4374 108.5554 112.2882 110.2964 110.7591 107.3896 108.2535 107.68 126.5815 107.9475 125.4711 119.524 118.3568 122.1186 124.6056 119.8974 115.496 119.979 114.7695 125.2514 104.1031 128.5778 127.3191 106.1126 127.6117 126.2757 110.5675 115.6343 133.7982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 9 9 9 6 6 15 15 12 12 7 7 7 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 4 4 4 17 17 17 18 18 18 1 1 3 3 9 9 27 27 10 10 28 28 2 2 11 11 12 12 29 29 13 13 30 30 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 9 9 12 12 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 19 20 3 10 11 13 14 31 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 19 20 1 19 20 1 19 20 11 27 11 27 12 28 12 28 2 13 2 13 14 29 14 29 15 30 15 30 2 31 2 31 179.9977 59.3463 -59.3561 0.0049 -179.9371 179.9016 -0.0018 0.0126 179.9991 -58.5178 178.874 63.7899 63.9699 -58.6383 -173.7224 -176.6862 60.7056 -54.3785 -170.0753 70.7591 -51.2274 65.8826 -53.283 -175.2695 -52.3734 -171.539 66.4746 -66.9048 173.361 54.252 55.6446 -64.0895 176.8015 174.0499 54.3157 -64.7933 -179.1609 -59.8067 61.8412 -56.3106 63.0436 -175.3085 58.1333 177.4875 -60.8646 -179.433 0.2868 0.6242 -179.656 179.5134 -0.1008 -0.1955 -179.8097 1.3479 -178.7595 -179.0226 0.87 -0.009 179.9747 -179.9066 0.0771 0.0159 179.9965 -179.9681 0.0125 -0.0181 179.9988 -179.999 0.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6271 LenP2D= 20396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.93D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00337 0.00357 0.00411 0.00879 0.01024 0.01118 0.01990 0.02010 0.02018 0.02121 0.02163 0.02300 0.02371 0.02408 0.02677 0.02866 0.03383 0.03526 0.04813 0.04848 0.04954 0.05288 0.05431 0.05435 0.05460 0.05541 0.05554 0.06002 0.08632 0.11132 0.12394 0.13532 0.14718 0.15511 0.15959 0.16000 0.16000 0.16000 0.16002 0.16008 0.16037 0.16113 0.16132 0.17259 0.17483 0.19151 0.21716 0.22034 0.22139 0.22917 0.23049 0.24731 0.25134 0.26032 0.28978 0.29439 0.29821 0.30304 0.30636 0.32208 0.33926 0.33966 0.34014 0.34144 0.34182 0.34233 0.34268 0.34288 0.34310 0.34330 0.34522 0.35095 0.35370 0.35841 0.35938 0.36056 0.36702 0.38743 0.44273 0.45708 0.47852 0.51631 0.52758 0.55204 0.57426 0.93007 RFO step: Lambda=-5.16686551D-08. 1 2 3 0.00164164 0.00000148 0.00000000 0.00000061 0.00000012 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.82005 2.65158 2.68445 2.64769 2.38209 2.94124 2.92721 2.92722 2.09799 2.89267 2.09273 2.09278 2.08775 2.08771 2.08960 2.09061 2.09051 2.09061 2.08962 2.09053 2.78463 2.59133 2.06606 2.71756 2.07482 2.64193 2.72255 2.05708 2.62315 2.05579 2.05345 2.02189 1.86248 1.96295 1.96302 1.84651 1.93758 1.87367 1.87318 1.99591 1.90714 1.90721 1.89154 1.89217 1.86545 1.85350 1.88940 1.88973 1.96918 1.97053 1.88833 1.93181 1.94703 1.94274 1.87313 1.88293 1.88332 1.94799 1.93167 1.94252 1.87280 1.88303 1.88292 2.14612 1.92275 2.21432 2.09892 2.05442 2.12985 2.19820 2.05957 2.02542 2.07898 1.89586 2.30835 1.87895 2.18892 2.21532 1.86255 2.21803 2.20260 1.92494 2.01886 2.33939 -3.12109 1.04306 -1.00028 0.00005 3.14112 3.14133 -0.00008 -0.00005 -3.14158 -1.10328 3.05651 1.02098 1.09986 -1.02353 -3.05907 3.13960 1.01621 -1.01932 -3.00876 1.18998 -0.91478 1.05764 -1.02681 -3.13158 -0.98472 -3.06916 1.10926 -1.19186 3.00677 0.91305 1.02490 -1.05967 3.12980 3.06755 0.98298 -1.11073 -3.13915 -1.07207 1.07579 -1.00722 1.05987 -3.07546 1.01154 3.07862 -1.05670 -3.13768 0.00360 0.00336 -3.13854 3.14159 0.00022 0.00032 -3.14105 0.00155 -3.14028 -3.14027 0.00109 0.00018 -3.14144 -3.14120 0.00036 -0.00020 3.14157 3.14142 0.00000 0.00016 -3.14152 3.14157 -0.00011 -0.00004 0.00001 -0.00001 0.00002 0.00009 0.00001 -0.00001 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0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00001 0.00011 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00004 0.00006 0.00004 -0.00002 0.00000 -0.00005 -0.00004 -0.00004 0.00001 -0.00002 0.00009 -0.00006 0.00002 0.00004 -0.00010 0.00005 -0.00003 0.00011 -0.00007 -0.00001 0.00000 -0.00004 0.00003 0.00003 -0.00001 -0.00006 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00003 -0.00006 -0.00001 0.00007 0.00004 0.00000 -0.00004 0.00001 -0.00009 0.00007 0.00000 0.00006 -0.00006 0.00001 -0.00004 0.00003 0.00002 0.00013 -0.00016 0.00254 0.00260 0.00272 -0.00012 -0.00011 -0.00004 0.00004 0.00020 0.00002 -0.00037 -0.00047 -0.00049 -0.00029 -0.00038 -0.00041 -0.00033 -0.00042 -0.00045 -0.00019 -0.00022 -0.00019 -0.00030 -0.00033 -0.00029 -0.00022 -0.00025 -0.00021 -0.00066 -0.00063 -0.00066 -0.00055 -0.00052 -0.00055 -0.00063 -0.00060 -0.00063 -0.00087 -0.00098 -0.00101 -0.00081 -0.00093 -0.00096 -0.00077 -0.00089 -0.00092 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00007 0.00003 -0.00007 -0.00026 -0.00004 -0.00016 0.00006 0.00037 0.00015 0.00015 -0.00007 -0.00035 -0.00013 -0.00013 0.00008 2.82002 2.65154 2.68461 2.64760 2.38215 2.94127 2.92723 2.92725 2.09801 2.89269 2.09274 2.09278 2.08778 2.08773 2.08961 2.09063 2.09052 2.09062 2.08962 2.09054 2.78462 2.59134 2.06607 2.71750 2.07483 2.64205 2.72259 2.05709 2.62316 2.05579 2.05346 2.02187 1.86252 1.96301 1.96306 1.84649 1.93758 1.87362 1.87314 1.99587 1.90715 1.90720 1.89163 1.89210 1.86548 1.85355 1.88930 1.88977 1.96915 1.97064 1.88826 1.93180 1.94702 1.94271 1.87316 1.88297 1.88331 1.94793 1.93169 1.94254 1.87280 1.88305 1.88292 2.14611 1.92278 2.21430 2.09886 2.05441 2.12991 2.19824 2.05958 2.02537 2.07899 1.89577 2.30842 1.87895 2.18898 2.21525 1.86256 2.21799 2.20263 1.92496 2.01899 2.33923 -3.11855 1.04566 -0.99756 -0.00007 3.14101 3.14129 -0.00004 0.00015 -3.14155 -1.10365 3.05604 1.02049 1.09957 -1.02392 -3.05947 3.13928 1.01579 -1.01976 -3.00895 1.18976 -0.91497 1.05734 -1.02713 -3.13186 -0.98494 -3.06941 1.10904 -1.19252 3.00613 0.91239 1.02435 -1.06019 3.12926 3.06692 0.98238 -1.11136 -3.14002 -1.07305 1.07478 -1.00803 1.05894 -3.07642 1.01076 3.07773 -1.05763 -3.13769 0.00357 0.00336 -3.13856 3.14158 0.00022 0.00032 -3.14104 0.00158 -3.14035 -3.14024 0.00102 -0.00008 -3.14148 -3.14136 0.00042 0.00017 -3.14146 3.14156 -0.00007 -0.00020 3.14153 3.14143 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.006775 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233670e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 6 9 12 15 9 5 7 8 16 6 17 18 19 20 21 22 23 24 25 26 10 11 27 12 28 13 14 29 15 30 31 1.4923 1.4032 1.4206 1.4011 1.2605 1.5564 1.549 1.549 1.1102 1.5307 1.1074 1.1074 1.1048 1.1048 1.1058 1.1063 1.1063 1.1063 1.1058 1.1063 1.4736 1.3713 1.0933 1.4381 1.0979 1.3981 1.4407 1.0886 1.3881 1.0879 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 12 5 5 5 7 7 8 4 4 4 6 6 17 1 1 1 5 5 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 3 9 9 11 10 10 12 2 2 11 12 12 14 13 13 15 2 2 14 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 15 7 8 16 8 16 16 6 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 3 10 10 11 27 27 12 28 28 11 13 13 14 29 29 15 30 30 14 31 31 115.8459 106.7121 112.4686 112.4727 105.7974 111.0149 107.3533 107.3253 114.3572 109.2709 109.2752 108.3772 108.4131 106.8826 106.198 108.2547 108.2733 112.8256 112.9031 108.1936 110.6846 111.5564 111.3109 107.3226 107.8842 107.9063 111.6117 110.6766 111.2981 107.3034 107.8897 107.8834 122.9634 110.1653 126.8713 120.2591 117.7097 122.0313 125.9473 118.0049 116.0477 119.1167 108.6247 132.2586 107.6559 125.4158 126.9283 106.7163 127.0838 126.2 110.291 115.6721 134.0369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 9 6 6 15 15 12 12 7 7 7 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 4 4 4 17 17 17 18 18 18 1 1 3 3 9 9 27 27 10 10 28 28 2 2 11 11 12 12 29 29 13 13 30 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 9 9 12 12 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 19 20 3 10 11 13 14 31 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 19 20 1 19 20 1 19 20 11 27 11 27 12 28 12 28 2 13 2 13 14 29 14 29 15 30 15 30 2 31 2 -178.8252 59.763 -57.3115 0.0029 179.9728 179.9849 -0.0048 -0.0027 -179.999 -63.2134 175.1252 58.4978 63.0171 -58.6442 -175.2716 179.8861 58.2247 -58.4027 -172.3891 68.1811 -52.4133 60.5981 -58.8317 -179.4261 -56.4202 -175.85 63.5557 -68.2884 172.2749 52.314 58.7222 -60.7145 179.3245 175.7575 56.3209 -63.6401 -179.8602 -61.4249 61.6384 -57.7095 60.7259 -176.2109 57.9567 176.3921 -60.5447 -179.7759 0.2062 0.1926 -179.8253 179.9996 0.0126 0.0184 -179.9686 0.0886 -179.9246 -179.9242 0.0626 0.0102 -179.9913 -179.9776 0.0209 -0.0117 -180.0013 179.9898 0.0003 0.0089 180.0042 179.9986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:7,8,14,13,11,10,5,15,6,4,12,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s3;s9;s10;s2s11;s12;s13;s2s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.024069 0.000000 2.310260 5.140225 0.000000 3.786843 8.736838 5.211792 0.000000 2.394785 7.234041 4.224683 1.537293 0.000000 1.422248 6.430692 2.727484 2.563627 1.523973 0.000000 4.304574 9.235989 5.301896 1.530443 2.510657 3.008758 0.000000 4.382740 9.292364 5.428970 1.529257 2.548092 3.112104 2.502396 0.000000 1.364475 4.376831 1.220725 4.916142 3.662344 2.360845 5.227749 5.328335 0.000000 2.301871 2.898929 2.404062 6.087949 4.676619 3.630730 6.502034 6.581692 1.480491 0.000000 3.554841 2.426879 2.854819 7.305370 5.949393 4.778646 7.617196 7.711149 2.438411 1.340762 0.000000 4.792726 1.327901 4.327879 8.579539 7.151731 6.111876 8.950212 9.034597 3.834897 2.492514 1.473452 0.000000 6.017057 2.247310 5.200346 9.790691 8.401339 7.275790 10.087897 10.188088 4.936420 3.725677 2.499267 1.340122 0.000000 6.932615 2.247572 6.440347 10.714938 9.258917 8.274896 11.095172 11.179079 6.008093 4.645665 3.614446 2.173402 1.415405 0.000000 6.381273 1.358915 6.359336 10.093711 8.587299 7.784783 10.582011 10.641513 5.685499 4.219731 3.534848 2.123766 2.230609 1.375392 0.000000 4.537816 9.316390 6.193680 1.097112 2.144733 3.482828 2.148519 2.144360 5.773509 6.819956 8.092477 9.289386 10.544851 11.382136 10.659781 0.000000 2.611798 7.073810 4.619889 2.168793 1.097758 2.151456 3.464579 2.782413 3.909434 4.718928 6.019649 7.118174 8.400448 9.164424 8.405852 2.476249 0.000000 2.622282 7.095141 4.619555 2.169320 1.097909 2.148360 2.777789 3.488862 3.916075 4.732982 6.028398 7.128179 8.402420 9.171751 8.423552 2.435876 1.744537 0.000000 2.054154 6.791290 2.685594 2.826054 2.169125 1.094908 3.386144 2.790314 2.624444 3.966920 4.985379 6.363926 7.457007 8.523249 8.124900 3.822740 2.515934 3.065784 0.000000 2.049252 6.787004 2.680919 2.844456 2.171254 1.094720 2.689310 3.532360 2.618604 3.961239 4.975492 6.351749 7.437324 8.506519 8.116354 3.808103 3.068530 2.500625 1.786425 0.000000 5.382379 10.329908 6.302822 2.165424 3.460486 4.057392 1.095869 2.789990 6.295127 7.589713 8.694589 10.038953 11.167013 12.186917 11.676838 2.432478 4.299069 3.721754 4.305366 3.743283 0.000000 4.128692 9.012791 4.646340 2.196152 2.873717 2.790517 1.094510 2.726835 4.803967 6.183942 7.179248 8.576574 9.633062 10.732386 10.346571 3.077340 3.862565 3.294208 2.996160 2.233818 1.760699 0.000000 4.310806 9.006108 5.443990 2.179663 2.697210 3.238404 1.095110 3.465406 5.253990 6.403049 7.524973 8.787258 9.934519 10.881909 10.327710 2.540318 3.716790 2.515393 3.903558 2.772794 1.766195 1.777656 0.000000 4.178259 9.034996 4.764563 2.192148 2.883848 2.874411 2.740761 1.094306 4.882261 6.234170 7.246305 8.630655 9.704909 10.784539 10.371630 3.073966 3.237256 3.892467 2.271754 3.180986 3.133121 2.508286 3.740580 0.000000 5.445109 10.381999 6.401837 2.168229 3.493129 4.132024 2.779195 1.095569 6.375191 7.657006 8.774153 10.113155 11.255378 12.263120 11.732694 2.444367 3.753043 4.310791 3.820280 4.406514 2.619023 3.087605 3.798824 1.764765 0.000000 4.462099 9.124297 5.679462 2.173594 2.762729 3.419462 3.463272 1.094945 5.446831 6.562171 7.710340 8.956192 10.131777 11.050085 10.451510 2.518727 2.546388 3.745670 3.003508 4.106530 3.798085 3.737320 4.316978 1.773983 1.768560 0.000000 2.440494 2.646337 3.333205 6.093312 4.587715 3.862730 6.652265 6.706607 2.212333 1.084846 2.126310 2.770000 4.105929 4.734012 4.001012 6.677810 4.476492 4.498407 4.336607 4.333346 7.739517 6.509424 6.477400 6.530123 7.788517 6.590661 0.000000 3.949888 3.366433 2.550024 7.523821 6.296850 4.960302 7.701498 7.815286 2.635260 2.105941 1.087824 2.175848 2.717550 4.054855 4.295333 8.406210 6.474789 6.477103 5.028149 5.015714 8.744978 7.121243 7.678581 7.214258 8.839654 7.898212 3.084964 0.000000 6.422490 3.288162 5.219722 10.123966 8.814874 7.567528 10.322086 10.441049 5.208381 4.219003 2.886808 2.184087 1.080748 2.241908 3.281765 10.952159 8.891324 8.885661 7.661496 7.636075 11.377637 9.763589 10.215184 9.858180 11.481500 10.445457 4.806709 2.674401 0.000000 8.005364 3.286945 7.421004 11.789754 10.337687 9.338085 12.151203 12.239599 7.051892 5.712876 4.634191 3.226913 2.244381 1.080411 2.194863 12.462005 10.241603 10.246204 9.567161 9.547636 13.241548 11.767271 11.930578 11.824077 13.322328 12.106802 5.812938 4.961673 2.729997 0.000000 6.955965 2.069817 7.209654 10.559117 9.029279 8.377159 11.119510 11.161668 6.424346 4.943934 4.454553 3.124516 3.302706 2.261810 1.080368 11.034715 8.771816 8.795617 8.770406 8.765931 12.208107 10.975207 10.824048 10.981436 12.250164 10.915755 4.518194 5.297233 4.338056 2.763891 0.000000 2.2797947 0.1650714 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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 1.13230 0.85931 0.94767 0.88326 1.00832 1.19158 1.25996 0.14050 0.35855 0.45467 1.13226 0.85933 0.95806 0.85714 1.12632 1.13344 1.22046 0.22741 0.22319 0.43372 1.13246 0.85923 0.97318 0.83595 1.30355 1.07037 1.03321 0.43947 0.20791 0.37914 1.17431 0.81421 0.72591 0.53443 0.86767 0.89597 0.86068 0.07568 0.09555 -0.00320 1.17425 0.81417 0.72457 0.62383 0.86977 0.87795 0.93373 0.06336 0.12840 0.21809 1.17429 0.81418 0.74588 0.60116 0.71828 0.92863 0.98486 -0.00525 0.10633 0.23876 1.17422 0.81432 0.72612 0.68692 0.92284 0.90596 0.89394 0.23554 0.19555 0.17176 1.17422 0.81432 0.72640 0.68430 0.92136 0.91385 0.88809 0.22751 0.21041 0.15784 1.17451 0.81398 0.80320 0.19637 0.89185 0.85572 0.75045 0.06823 0.06884 0.15883 1.17433 0.81402 0.75372 0.53539 0.90234 0.95475 0.78205 0.05351 0.15495 0.24610 1.17441 0.81397 0.76252 0.51030 0.91570 0.96446 0.73098 0.02853 0.12886 0.22219 1.17426 0.81395 0.77520 0.25426 0.97746 0.76421 0.87148 -0.09822 -0.09681 0.19599 1.17424 0.81415 0.74954 0.50830 0.91294 0.96081 0.80728 0.03364 0.18935 0.24974 1.17432 0.81420 0.75477 0.47987 0.95700 0.89239 0.80302 0.17239 -0.02941 0.25807 1.17438 0.81412 0.77478 0.44518 0.72448 0.99749 0.85588 0.04626 0.13699 0.23354 0.52249 0.26109 0.51727 0.26509 0.51729 0.26445 0.51988 0.24535 0.52037 0.23788 0.51538 0.26847 0.51639 0.26450 0.51583 0.26505 0.51619 0.26911 0.51497 0.26851 0.51569 0.26621 0.51348 0.20788 0.51282 0.21810 0.51227 0.21616 0.51366 0.22337 0.51391 0.22055 -1.1177 -1.3702 -0.0842 1.7702 -62.4419 -90.6782 -92.0436 -2.6841 -0.0421 -0.0426 19.2794 -8.9570 -10.3224 -2.6841 -0.0421 -0.0426 -134.4459 -14.6339 -0.2170 -47.3302 -10.2042 -0.9460 -8.2459 -1.0856 -0.2112 -0.3304 -7286.4211 -502.2149 -275.4913 16.4375 1.3710 4.5289 0.8426 -2.8838 1.1082 -1343.7737 -1507.5367 -132.3298 4.2177 0.5810 -4.0945 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 0 192.12659999999994 AuxInfo=1/0/N:7,8,14,13,11,10,5,15,6,4,12,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s3;s9;s10;s2s11;s12;s13;s2s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.108484 0.000000 2.341491 5.231886 0.000000 3.851054 8.885258 5.286251 0.000000 2.417561 7.353989 4.248612 1.556436 0.000000 1.492307 6.579019 2.754425 2.594387 1.530737 0.000000 4.477986 9.478557 5.512490 1.549014 2.581618 3.149826 0.000000 4.474926 9.479690 5.531184 1.549017 2.581681 3.147970 2.553397 0.000000 1.403156 4.409302 1.260547 5.030131 3.724695 2.453883 5.466994 5.475394 0.000000 2.359191 2.937209 2.447330 6.209098 4.761324 3.740975 6.730711 6.735562 1.473561 0.000000 3.642973 2.464564 2.926214 7.455294 6.060379 4.909430 7.881837 7.893986 2.467433 1.371271 0.000000 4.861247 1.420551 4.363547 8.711710 7.253232 6.225356 9.186403 9.196333 3.832603 2.502740 1.438071 0.000000 6.190294 2.289332 5.381496 10.029227 8.599252 7.499911 10.447129 10.461766 5.060955 3.838392 2.593573 1.398051 0.000000 7.089917 2.288853 6.619890 10.934829 9.442489 8.491506 11.428656 11.438276 6.121450 4.751364 3.713701 2.291723 1.440709 0.000000 6.509305 1.401096 6.507649 10.281503 8.746041 7.977589 10.867882 10.870137 5.769033 4.306037 3.621810 2.264006 2.270010 1.388111 0.000000 4.561298 9.411287 6.249670 1.110208 2.143803 3.502178 2.158210 2.157841 5.851165 6.899174 8.204102 9.383205 10.737327 11.547409 10.788892 0.000000 2.611785 7.185883 4.631621 2.187829 1.107423 2.153699 3.527537 2.811540 3.949404 4.790777 6.118760 7.214718 8.580524 9.330892 8.552857 2.450467 0.000000 2.614455 7.184391 4.614372 2.187905 1.107450 2.154188 2.810377 3.527733 3.939966 4.785098 6.106746 7.205032 8.567124 9.321975 8.550452 2.451750 1.779090 0.000000 2.116699 6.925675 2.708886 2.903881 2.208121 1.104790 3.581827 2.871567 2.713663 4.062945 5.099767 6.454258 7.662828 8.724208 8.304005 3.881380 2.534510 3.099786 0.000000 2.116923 6.920369 2.675791 2.906663 2.209058 1.104768 2.876900 3.582301 2.696072 4.052424 5.081430 6.439525 7.643902 8.710776 8.297744 3.884674 3.099966 2.535041 1.789762 0.000000 5.554022 10.578296 6.515489 2.198229 3.537195 4.187275 1.105769 2.813859 6.536013 7.821563 8.964235 10.280633 11.534653 12.528633 11.969172 2.477230 4.359296 3.786386 4.480842 3.925719 0.000000 4.302428 9.257642 4.865538 2.209666 2.920860 2.916162 1.106303 2.813283 5.050125 6.412392 7.444328 8.807079 9.997546 11.074270 10.639178 3.095993 3.927096 3.279152 3.208495 2.369424 1.781886 0.000000 4.524228 9.280199 5.706987 2.206532 2.793578 3.433020 1.106252 3.523661 5.535506 6.672691 7.834192 9.068839 10.336163 11.251638 10.643306 2.533924 3.794715 2.569237 4.134360 3.043708 1.788248 1.788930 0.000000 4.301285 9.261021 4.889070 2.210365 2.922619 2.916095 2.813267 1.106305 5.061510 6.419749 7.459590 8.819819 10.015301 11.086588 10.643731 3.096151 3.282748 3.928181 2.366591 3.209331 3.168721 2.620279 3.832496 0.000000 5.551685 10.579366 6.532569 2.198137 3.537072 4.186287 2.814684 1.105779 6.543704 7.826114 8.975618 10.290034 11.548648 12.537852 11.971286 2.476033 3.786507 4.359330 3.921178 4.483055 2.622933 3.170853 3.833461 1.781676 0.000000 4.517467 9.280579 5.736204 2.206378 2.792731 3.428608 3.523558 1.106260 5.548031 6.679409 7.853415 9.084385 10.359794 11.266713 10.645654 2.533884 2.569709 3.794823 3.035456 4.132176 3.833257 3.831737 4.383189 1.788750 1.788253 0.000000 2.490264 2.674208 3.377011 6.212864 4.679871 3.981765 6.862497 6.858435 2.205670 1.093314 2.160104 2.805409 4.203158 4.818600 4.068702 6.748076 4.558620 4.562432 4.440298 4.440685 7.953346 6.716910 6.721370 6.714839 7.949744 6.712691 0.000000 4.011197 3.432366 2.592904 7.641820 6.371375 5.047928 7.945260 7.964908 2.646801 2.121263 1.097946 2.158752 2.860767 4.206585 4.421569 8.494181 6.537866 6.519802 5.100676 5.073670 8.994672 7.367570 7.972899 7.391234 9.013140 8.004688 3.111317 0.000000 6.632984 3.339268 5.444160 10.404247 9.047471 7.825050 10.734921 10.755499 5.374819 4.358988 3.001184 2.214354 1.088560 2.268286 3.325419 11.190361 9.101356 9.083233 7.901070 7.876312 11.801029 10.184058 10.673889 10.208274 11.820801 10.707594 4.927507 2.853478 0.000000 8.172162 3.337326 7.615937 12.019135 10.529521 9.564583 12.497939 12.509043 7.177353 5.827501 4.742190 3.345776 2.269195 1.087878 2.212255 12.635263 10.414495 10.404494 9.778069 9.763512 13.597516 12.124480 12.313776 12.138343 13.608220 12.331411 5.904569 5.128129 2.750705 0.000000 7.064193 2.112581 7.344457 10.723231 9.169742 8.554190 11.371290 11.368495 6.492580 5.019827 4.538112 3.267297 3.348513 2.281370 1.086639 11.135288 8.903412 8.905744 8.935838 8.934503 12.465578 11.234893 11.099630 11.234204 12.462816 11.093195 4.574675 5.418576 4.387347 2.787641 0.000000 2.2094790 0.1575555 0.1522918 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= 172 172 172 172 172 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 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= 6217 LenP2D= 20110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.04D-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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.271141576466 -691.276774317853 -0.005632741387 -691.488194165222 -0.211419847368 -691.491278105379 -0.003083940157 -691.587870169793 -0.096592064414 -691.605398510812 -0.017528341019 -691.606143783645 -0.000745272833 -691.606301176099 -0.000157392455 -691.606312450818 -0.000011274718 -691.606180572710 0.000131878108 -691.606180415796 0.000000156913 -691.606180776994 -0.000000361198 -691.606180825187 -0.000000048193 -691.606180845154 -0.000000019967 -691.606180847275 -0.000000002121 -691.606180847378 -0.000000000102 -691.606180847363 0.000000000015 -691.606180847 17 6.894802360933e+02 -3.448202172750e+03 1.150074359595e+03 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. -4.39725899e-01 -5.39083505e-01 -3.31268251e-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 8 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 1 1 -0.006340034 -0.023344915 -0.000224699 0.012027535 -0.041450990 -0.000388436 0.016783830 0.052551865 0.001496700 -0.006793761 0.008615229 -0.002585096 -0.003584518 -0.006731800 0.002160840 0.029724963 0.003254287 -0.000021413 0.009114054 -0.002019256 -0.004930939 0.003515676 -0.003797235 0.004059389 -0.041091793 -0.043458091 -0.000724849 0.018666140 -0.004596211 -0.000212684 -0.037028206 -0.004597787 -0.000552839 0.106410460 0.063714361 0.002068869 -0.038783177 0.023831053 0.000018992 -0.027164821 -0.004889808 -0.000335937 -0.039029650 -0.029959680 -0.000688532 0.002890231 -0.006378305 -0.000755697 -0.002166935 -0.002458685 0.006699401 -0.001108859 -0.001843934 -0.006737826 0.002395029 0.006615940 0.004035984 0.002716118 0.006576971 -0.003307549 0.006890843 0.001933750 -0.001590910 -0.003406383 0.005446842 0.001036841 -0.002574998 -0.001756371 -0.006739659 -0.003221803 0.006120950 0.000515377 0.006627276 0.001579334 0.000828114 -0.001602242 -0.003059398 0.006960682 0.001077924 -0.005715270 -0.000137276 0.001145829 0.005896570 0.000096689 0.002366082 0.003477430 0.000060311 -0.005055260 -0.000418567 -0.000063923 -0.003399549 -0.003138277 -0.000039925 0.106410460 0.018962052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.631567612877 -691.631575354710 -0.000007741833 -691.631575237681 0.000000117029 -691.631575398111 -0.000000160430 -691.631575408724 -0.000000010613 -691.631575409992 -0.000000001268 -691.631575410121 -0.000000000130 -691.631575410150 -0.000000000028 -691.631575410143 0.000000000007 -691.631575410 9 6.882549004259e+02 -3.409418084033e+03 1.131592639942e+03 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. (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 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 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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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 1.13242 0.85924 0.95152 0.90751 0.97974 1.17493 1.25420 0.17624 0.37460 0.46605 1.13240 0.85926 0.95904 0.89451 1.10052 1.09932 1.21667 0.25611 0.26848 0.45156 1.13253 0.85918 0.97518 0.85563 1.29567 1.04884 1.03141 0.44953 0.22754 0.39100 1.17436 0.81422 0.72401 0.55519 0.85492 0.89233 0.85067 0.06782 0.09843 0.00235 1.17429 0.81420 0.72434 0.63317 0.86146 0.87179 0.93043 0.06531 0.12773 0.20740 1.17442 0.81416 0.74681 0.62269 0.68730 0.91754 0.97609 0.01448 0.10375 0.23820 1.17426 0.81435 0.72477 0.69542 0.91430 0.90193 0.88489 0.22708 0.20273 0.17040 1.17426 0.81435 0.72477 0.69542 0.91408 0.90702 0.88001 0.22708 0.21357 0.16006 1.17461 0.81399 0.80362 0.23208 0.87666 0.83622 0.73927 0.05517 0.05945 0.17208 1.17435 0.81408 0.75388 0.53670 0.88907 0.95095 0.77959 0.04613 0.14618 0.24628 1.17440 0.81402 0.76080 0.52140 0.91196 0.96365 0.73509 0.01827 0.13198 0.22335 1.17444 0.81397 0.77551 0.32768 0.96545 0.71395 0.86039 -0.10820 -0.09952 0.21381 1.17435 0.81419 0.75286 0.53432 0.88908 0.94961 0.78726 0.03562 0.18775 0.25958 1.17437 0.81425 0.75587 0.48384 0.94811 0.88090 0.79929 0.16286 -0.03035 0.26134 1.17449 0.81415 0.77749 0.46095 0.71588 0.98682 0.82935 0.04078 0.12584 0.23223 0.51753 0.27752 0.51274 0.27310 0.51272 0.27329 0.51454 0.24793 0.51430 0.24760 0.51094 0.27564 0.51146 0.27658 0.51107 0.27354 0.51148 0.27654 0.51094 0.27554 0.51107 0.27348 0.50850 0.21463 0.50643 0.22078 0.50996 0.22591 0.50959 0.23217 0.50954 0.22563 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 O 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 H H -0.276456 -0.237865 -0.266511 -0.034298 -0.410114 -0.295454 -0.710135 -0.710634 0.236843 -0.337199 -0.254918 0.362526 -0.384621 -0.250487 -0.157984 0.204957 0.214150 0.213992 0.237529 0.238100 0.213425 0.211961 0.215397 0.211974 0.213526 0.215453 0.276871 0.272792 0.264124 0.258234 0.264820 0.00000 -6.54188554e-01 -5.43268852e-01 -2.99512606e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6628 -1.3809 -0.0761 2.1627 -58.3792 -90.7736 -92.5880 -2.1663 -0.0667 0.0297 22.2011 -10.1933 -12.0077 -2.1663 -0.0667 0.0297 -156.1149 -17.8216 -0.3754 -48.8635 -13.2596 -0.9165 -4.3973 -1.7717 -0.6869 -1.6581 -7465.9585 -512.8262 -284.4278 51.5970 5.2949 11.0806 -4.1301 1.3649 -4.2483 -1396.9652 -1582.2310 -136.0646 7.5735 1.8847 -4.9708 0 -691.6315754 3.484E-9 2.67E-5 16.5059462,-7.5784884,-8.9274577,-1.6105832,-0.0495738,0.0220709 C01 [X(C12H16O3)] -0.6541886 -0.5432689 -0.0299513 @ 0.000045989 0.000006408 0.000043764 0.000013971 0.000015520 -0.000002842 0.000022783 0.000090992 0.000004139 -0.000011451 0.000009418 -0.000013988 -0.000007140 -0.000025241 0.000002267 -0.000029348 -0.000025590 -0.000035048 0.000016393 -0.000000995 -0.000002856 0.000015718 -0.000005011 0.000008713 -0.000072853 -0.000103360 -0.000029880 0.000047334 0.000025127 0.000002010 -0.000029700 0.000001721 0.000000877 0.000047592 -0.000032499 -0.000010467 -0.000089627 0.000001107 0.000019822 0.000089035 0.000017158 -0.000016732 -0.000068568 0.000009753 0.000014820 0.000004914 0.000001263 0.000001294 0.000006081 0.000007225 -0.000010799 -0.000000732 0.000014272 0.000010155 -0.000004771 -0.000010986 0.000000519 -0.000006600 0.000014791 0.000014724 -0.000014026 -0.000004681 0.000005085 -0.000001173 -0.000007466 -0.000004354 -0.000002731 0.000004186 0.000009363 0.000008566 -0.000010044 -0.000001514 -0.000011345 -0.000002590 -0.000003371 0.000000419 0.000000290 -0.000009678 0.000000218 0.000006959 -0.000001342 0.000011254 -0.000002689 0.000000641 0.000006638 -0.000004433 0.000004066 0.000002076 0.000006453 -0.000000649 0.000011084 0.000002941 0.000001265 192.12659999999994 AuxInfo=1/0/N:7,8,14,13,11,10,5,15,6,4,12,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s3;s9;s10;s2s11;s12;s13;s2s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000098027 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:7,8,14,13,11,10,5,15,6,4,12,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s3;s9;s10;s2s11;s12;s13;s2s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6830.inp" -scrdir="/scratch/" chk=000098027-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 000098027 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 16 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000109 0.000034 0.039804 0.010483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.384270e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.9390046376 182 424 182 56 56 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 0 192.12659999999994 AuxInfo=1/0/N:7,8,14,13,11,10,5,15,6,4,12,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s3;s9;s10;s2s11;s12;s13;s2s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.108484 0.000000 2.341491 5.231885 0.000000 3.851054 8.885258 5.286251 0.000000 2.417561 7.353989 4.248612 1.556436 0.000000 1.492307 6.579019 2.754425 2.594387 1.530737 0.000000 4.477985 9.478557 5.512490 1.549015 2.581617 3.149825 0.000000 4.474926 9.479690 5.531183 1.549016 2.581681 3.147970 2.553397 0.000000 1.403156 4.409302 1.260547 5.030131 3.724695 2.453884 5.466994 5.475394 0.000000 2.359191 2.937209 2.447330 6.209098 4.761325 3.740975 6.730711 6.735562 1.473560 0.000000 3.642973 2.464563 2.926214 7.455295 6.060380 4.909431 7.881837 7.893986 2.467433 1.371271 0.000000 4.861247 1.420550 4.363547 8.711710 7.253233 6.225356 9.186402 9.196333 3.832603 2.502740 1.438071 0.000000 6.190294 2.289332 5.381496 10.029227 8.599252 7.499911 10.447128 10.461765 5.060954 3.838392 2.593573 1.398051 0.000000 7.089916 2.288852 6.619890 10.934830 9.442490 8.491506 11.428655 11.438276 6.121449 4.751364 3.713701 2.291723 1.440710 0.000000 6.509305 1.401096 6.507649 10.281503 8.746041 7.977589 10.867882 10.870136 5.769032 4.306037 3.621810 2.264005 2.270010 1.388111 0.000000 4.561298 9.411287 6.249670 1.110209 2.143802 3.502178 2.158211 2.157840 5.851165 6.899174 8.204102 9.383206 10.737327 11.547409 10.788892 0.000000 2.611785 7.185884 4.631621 2.187829 1.107424 2.153700 3.527537 2.811539 3.949405 4.790777 6.118761 7.214718 8.580524 9.330892 8.552857 2.450467 0.000000 2.614456 7.184392 4.614372 2.187905 1.107450 2.154188 2.810377 3.527733 3.939966 4.785099 6.106747 7.205033 8.567124 9.321975 8.550452 2.451750 1.779091 0.000000 2.116699 6.925675 2.708885 2.903881 2.208121 1.104790 3.581826 2.871567 2.713663 4.062944 5.099767 6.454258 7.662828 8.724207 8.304004 3.881380 2.534510 3.099786 0.000000 2.116923 6.920369 2.675791 2.906663 2.209059 1.104768 2.876899 3.582301 2.696072 4.052424 5.081431 6.439525 7.643902 8.710776 8.297743 3.884674 3.099967 2.535042 1.789762 0.000000 5.554023 10.578297 6.515489 2.198230 3.537195 4.187276 1.105770 2.813859 6.536014 7.821564 8.964236 10.280634 11.534654 12.528633 11.969173 2.477231 4.359296 3.786386 4.480843 3.925719 0.000000 4.302427 9.257642 4.865538 2.209666 2.920859 2.916162 1.106302 2.813283 5.050125 6.412391 7.444328 8.807079 9.997545 11.074269 10.639177 3.095994 3.927096 3.279152 3.208495 2.369423 1.781886 0.000000 4.524229 9.280199 5.706987 2.206532 2.793578 3.433020 1.106253 3.523661 5.535506 6.672691 7.834192 9.068839 10.336163 11.251638 10.643305 2.533925 3.794715 2.569237 4.134360 3.043708 1.788249 1.788931 0.000000 4.301285 9.261021 4.889070 2.210365 2.922619 2.916095 2.813267 1.106305 5.061511 6.419749 7.459590 8.819819 10.015300 11.086587 10.643731 3.096151 3.282748 3.928181 2.366591 3.209331 3.168721 2.620278 3.832496 0.000000 5.551685 10.579366 6.532569 2.198137 3.537072 4.186287 2.814684 1.105779 6.543704 7.826114 8.975618 10.290034 11.548648 12.537852 11.971286 2.476033 3.786507 4.359330 3.921178 4.483055 2.622933 3.170853 3.833462 1.781676 0.000000 4.517467 9.280580 5.736204 2.206378 2.792732 3.428609 3.523558 1.106260 5.548031 6.679409 7.853416 9.084385 10.359794 11.266713 10.645654 2.533884 2.569709 3.794823 3.035457 4.132177 3.833258 3.831737 4.383190 1.788750 1.788253 0.000000 2.490264 2.674208 3.377010 6.212864 4.679871 3.981765 6.862497 6.858434 2.205670 1.093314 2.160104 2.805409 4.203158 4.818600 4.068702 6.748076 4.558620 4.562432 4.440297 4.440686 7.953346 6.716909 6.721369 6.714839 7.949744 6.712691 0.000000 4.011197 3.432366 2.592904 7.641820 6.371375 5.047928 7.945260 7.964907 2.646800 2.121263 1.097947 2.158752 2.860767 4.206586 4.421569 8.494181 6.537866 6.519803 5.100676 5.073670 8.994672 7.367569 7.972899 7.391234 9.013140 8.004688 3.111318 0.000000 6.632983 3.339268 5.444160 10.404247 9.047471 7.825050 10.734921 10.755498 5.374819 4.358988 3.001183 2.214355 1.088560 2.268287 3.325419 11.190361 9.101356 9.083234 7.901070 7.876311 11.801029 10.184057 10.673888 10.208274 11.820801 10.707594 4.927507 2.853478 0.000000 8.172162 3.337326 7.615937 12.019136 10.529522 9.564583 12.497939 12.509043 7.177353 5.827502 4.742190 3.345777 2.269196 1.087878 2.212255 12.635263 10.414496 10.404494 9.778069 9.763513 13.597517 12.124480 12.313776 12.138343 13.608220 12.331411 5.904569 5.128129 2.750705 0.000000 7.064193 2.112581 7.344457 10.723231 9.169743 8.554190 11.371290 11.368495 6.492579 5.019827 4.538111 3.267297 3.348513 2.281369 1.086640 11.135288 8.903412 8.905744 8.935838 8.934503 12.465579 11.234893 11.099629 11.234204 12.462816 11.093195 4.574675 5.418577 4.387347 2.787642 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:7,8,14,13,11,10,5,15,6,4,12,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s1s3;s9;s10;s2s11;s12;s13;s2s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2094795 0.1575555 0.1522918 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= 6217 LenP2D= 20110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.04D-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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.318420573254 -691.279035884857 0.039384688396 -691.482890514837 -0.203854629980 -690.955184051766 0.527706463071 -691.591310593593 -0.636126541827 -691.626799211867 -0.035488618274 -691.631400749620 -0.004601537753 -691.631616605693 -0.000215856072 -691.631654849634 -0.000038243941 -691.631658911020 -0.000004061386 -691.631573999752 0.000084911268 -691.631573970272 0.000000029480 -691.631574134896 -0.000000164624 -691.631574219398 -0.000000084502 -691.631574239664 -0.000000020266 -691.631574241652 -0.000000001987 -691.631574241702 -0.000000000050 -691.631574241721 -0.000000000020 -691.631574241736 -0.000000000015 -691.631574242 19 6.882549193099e+02 -3.409418161443e+03 1.131592663254e+03 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=141742895. 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= 7.35D-15 1.04D-09 XBig12= 7.85D+02 2.55D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 2.26D+02 2.68D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 1.03D+00 1.17D-01. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 4.71D-04 2.11D-03. 56 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 8.88D-08 2.72D-05. 7 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 5.83D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 7.46D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 437 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.045 -6.539 127.750 0.463 -0.045 85.165 471.342 -7.391 264.457 1.190 -0.323 127.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1180.900S 2017-06-21T17:26:35.000+02:00 -18.84071 -18.79461 -18.74635 -10.01693 -9.97582 -9.97208 -9.94355 -9.93296 -9.92646 -9.92571 -9.91638 -9.90551 -9.89264 -9.88114 -9.88109 -1.02929 -0.99233 -0.91527 -0.75270 -0.74343 -0.73409 -0.68983 -0.66350 -0.61224 -0.60385 -0.56724 -0.55793 -0.51557 -0.49652 -0.49150 -0.47643 -0.44696 -0.42899 -0.41590 -0.40758 -0.40658 -0.38734 -0.38285 -0.37892 -0.37773 -0.37035 -0.35163 -0.35124 -0.33863 -0.33014 -0.32886 -0.30807 -0.30023 -0.28483 -0.28386 -0.27904 -0.27283 -0.26377 -0.24481 -0.21850 -0.20465 -0.10197 -0.02608 0.01168 0.05189 0.05320 0.06268 0.08624 0.10118 0.10453 0.10749 0.10856 0.12084 0.12611 0.13007 0.13652 0.14049 0.14952 0.15014 0.15672 0.16275 0.17618 0.18122 0.19411 0.19608 0.19852 0.20631 0.21193 0.21783 0.21907 0.24920 0.25001 0.25394 0.26639 0.26655 0.27596 0.28604 0.29061 0.29287 0.29687 0.30719 0.30982 0.31640 0.33355 0.33497 0.34372 0.35092 0.35297 0.36028 0.37337 0.38218 0.38865 0.38922 0.39273 0.39889 0.41008 0.42799 0.43649 0.44281 0.45350 0.46684 0.46998 0.47990 0.48199 0.51440 0.53468 0.53675 0.56370 0.58460 0.60065 0.63248 0.64118 0.68342 0.70734 0.74685 0.75050 0.78246 0.78473 0.82882 0.84067 0.84939 0.86249 0.87036 0.90629 0.91922 0.93658 0.94646 0.95006 0.98607 1.00694 1.03596 1.04826 1.05689 1.05985 1.08038 1.11168 1.11271 1.11653 1.13140 1.16928 1.19078 1.19934 1.21982 1.27488 1.30696 1.32377 1.35400 1.35525 1.40250 1.67050 1.70979 1.76411 22.27848 22.41768 22.43842 22.48573 22.52956 22.56218 22.61130 22.62826 22.65060 22.66921 22.69808 22.73737 41.49136 41.52441 41.56219 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 O 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 H H -0.276447 -0.237860 -0.266507 -0.034231 -0.410007 -0.295510 -0.710203 -0.710682 0.236833 -0.337199 -0.254906 0.362502 -0.384610 -0.250484 -0.157984 0.204938 0.214119 0.213966 0.237539 0.238110 0.213435 0.211972 0.215408 0.211978 0.213535 0.215456 0.276871 0.272788 0.264124 0.258235 0.264821 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 O O O C C C C C C C C C C C C -0.276447 -0.237860 -0.266507 0.170708 0.018078 0.180139 -0.069387 -0.069712 0.236833 -0.060328 0.017883 0.362502 -0.120486 0.007751 0.106836 0.00000 6.55447434e-01 -5.42490704e-01 1.02848429e-02 2.73045124e+02 -6.53879332e+00 1.27750439e+02 4.62916952e-01 -4.45476580e-02 8.51649858e+01 -10.5656 -0.0009 -0.0005 -0.0002 5.3745 7.2521 22.5142 25.8307 44.0085 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 21.6184 25.1599 43.9645 63.0251 86.8408 102.8276 105.6413 138.3543 187.0276 217.2603 229.2575 236.0178 249.4168 304.2754 335.6837 339.5572 358.8211 383.9021 488.0731 560.2304 586.1448 630.3466 656.0457 697.9617 741.3508 749.7340 775.3262 799.0339 818.8728 869.0741 879.2265 883.0699 893.3494 896.5441 911.7497 953.1637 958.6111 976.0051 988.0393 991.0388 1019.8260 1025.6313 1052.8875 1123.5236 1135.7733 1141.7115 1148.4970 1192.0765 1193.9000 1210.0426 1255.1579 1277.2510 1280.3080 1285.4143 1297.1462 1334.1005 1337.3925 1369.8631 1378.5237 1380.7644 1397.6051 1463.4757 1466.4549 1467.3418 1479.4096 1483.2761 1487.5140 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