Gaussian 09 GINC-KIMIK2025 CBGUSER 000205903 EM64L-G09RevD.01 15-Nov-2017 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 315.1600095999998 0 1 AuxInfo=1/0/N:22,20,19,17,15,14,13,12,16,10,11,9,23,21,18,1,2,3,8,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,23.1/rA:33FFFOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s9;s8;;s9s12;s10;s12s14;s11;s11;s1s2s3s12;s16;s17;s4s5s10;s19s20;s6s7s16;s8;s13;s14;s15;s17;s19;s20;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-334.inp" -scrdir="/scratch/" chk=000205903.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205903 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 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 19 19 20 20 22 18 18 18 21 32 21 23 33 23 9 11 24 10 13 14 21 16 17 13 15 18 25 15 26 27 19 23 20 28 22 29 22 30 31 1.3418 1.3434 1.3446 1.378 0.9982 1.2146 1.3785 0.9976 1.2153 1.4018 1.4169 1.0565 1.4233 1.4211 1.4078 1.4694 1.4204 1.4135 1.3879 1.4042 1.5154 1.0936 1.39 1.0977 1.0901 1.41 1.4677 1.3899 1.0907 1.3891 1.0963 1.4039 1.0926 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 23 9 9 11 8 8 10 9 9 14 8 8 16 13 13 15 9 9 12 10 10 15 12 12 14 11 11 19 11 11 20 1 1 1 2 2 3 16 16 22 17 17 22 4 4 5 19 19 20 6 6 7 4 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 32 33 11 24 24 10 13 13 14 21 21 16 17 17 15 18 18 12 25 25 15 26 26 14 27 27 19 23 23 20 28 28 2 3 12 3 12 12 22 29 29 22 30 30 5 10 10 20 31 31 7 16 16 111.7368 111.7231 125.5063 117.541 116.9329 119.886 121.3943 118.6792 119.5186 121.0914 119.3876 119.4565 121.1717 119.3128 121.3537 118.1001 120.5435 120.1536 119.3067 120.5078 121.3438 118.6538 120.002 118.934 121.4196 119.6454 119.2241 121.1856 119.5896 120.167 120.1599 119.6432 103.7288 103.5475 116.3892 104.027 113.9 113.8164 120.9256 118.6253 120.449 120.7366 119.631 119.6307 118.7879 112.0377 129.1742 119.6222 120.3539 120.0229 118.6324 112.1704 129.1971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 32 32 33 33 11 11 24 24 9 9 24 24 8 8 13 13 8 8 10 10 9 9 21 21 9 9 14 14 8 8 17 17 8 8 16 16 15 15 18 18 13 13 18 18 13 13 13 15 15 15 10 10 26 26 11 11 23 23 11 11 19 19 11 11 28 28 16 16 29 29 17 17 30 30 4 4 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 23 23 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 15 15 15 15 19 19 19 19 23 23 23 23 20 20 20 20 22 22 22 22 22 22 22 22 5 10 7 16 10 13 10 13 16 17 16 17 14 21 14 21 12 25 12 25 15 26 15 26 4 5 4 5 19 23 19 23 20 28 20 28 9 25 9 25 14 27 14 27 1 2 3 1 2 3 12 27 12 27 22 29 22 29 6 7 6 7 22 30 22 30 20 31 20 31 19 31 19 31 0.4405 -179.7277 0.1819 -179.7397 159.2921 -23.0515 -22.3828 155.2736 151.1932 -31.6215 -27.141 150.0443 178.5579 -2.0219 0.8382 -179.7417 -179.1481 -1.1915 -1.4642 176.4924 0.3364 -179.9122 -179.0937 0.6577 -176.4776 3.3322 2.9433 -177.2469 178.1968 -2.0943 0.9587 -179.3324 -178.3437 -0.3427 -1.1544 176.8465 0.9343 -176.9975 -179.6524 2.4158 0.2507 179.8732 -179.1483 0.4742 176.6821 -62.6772 56.3607 -3.8997 116.741 -124.2211 -0.8893 179.4813 179.3625 -0.2668 -0.032 179.8251 -179.7457 0.1114 -173.8247 6.2641 5.8832 -174.028 0.42 179.9518 -177.5913 1.9405 -0.7088 179.6546 179.4366 -0.2 0.5173 -179.8448 -179.0145 0.6234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10684 LenP2D= 34220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.36D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00698 0.01189 0.01321 0.01427 0.01511 0.01572 0.01672 0.01688 0.01765 0.01804 0.01876 0.01970 0.01974 0.01980 0.02027 0.02038 0.02054 0.02078 0.02088 0.02123 0.02128 0.02136 0.02159 0.02173 0.02436 0.03751 0.05949 0.10260 0.10515 0.15248 0.15682 0.15967 0.15993 0.15998 0.16000 0.16000 0.16004 0.16004 0.16077 0.21469 0.22003 0.22419 0.22738 0.23630 0.23662 0.23922 0.24540 0.24742 0.24875 0.24987 0.25000 0.25000 0.25005 0.25078 0.26233 0.27854 0.32125 0.33920 0.34082 0.34384 0.34501 0.34563 0.34828 0.34898 0.35007 0.35667 0.36866 0.38773 0.39589 0.39984 0.40785 0.41435 0.42796 0.43140 0.43238 0.44376 0.45440 0.46094 0.46259 0.46587 0.47131 0.47731 0.48064 0.49071 0.49691 0.49948 0.50914 0.53455 0.56367 0.75130 0.91308 0.96871 RFO step: Lambda=-1.66150745D-07. 1 2 3 0.00126910 0.00000140 0.00000000 0.00000078 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D70 D71 D72 D73 D74 2.66465 2.68731 2.69014 2.64897 1.87937 2.38414 2.65034 1.87952 2.38622 2.64205 2.66381 1.96401 2.73123 2.69523 2.68363 2.79286 2.72382 2.69501 2.65429 2.67669 2.84414 2.06451 2.64948 2.06450 2.06392 2.68829 2.79117 2.65526 2.06554 2.65280 2.06555 2.67859 2.07024 2.06742 1.89232 1.88970 2.22225 2.03177 2.02896 2.10976 2.12041 2.05188 2.09275 2.10764 2.08280 2.10217 2.12043 2.05923 2.12109 2.05722 2.10475 2.11154 2.08474 2.08608 2.12530 2.05719 2.10069 2.06301 2.10602 2.11410 2.08954 2.10883 2.08479 2.11460 2.08644 2.08117 1.85734 1.85685 1.97573 1.83799 1.96614 1.95981 2.11813 2.05747 2.10758 2.10795 2.07858 2.09651 2.10638 1.97582 2.20099 2.07624 2.10239 2.10442 2.10166 1.97771 2.20378 0.01499 -3.12391 0.01484 -3.11901 2.78958 -0.40469 -0.37498 2.71394 2.70872 -0.48979 -0.40994 2.67473 3.12793 -0.01471 0.03700 -3.10564 -3.12924 -0.03171 -0.03865 3.05888 -0.00809 3.13139 3.13453 -0.00917 -3.00741 0.13705 0.13314 -3.00558 3.12158 -0.01164 0.03495 -3.09827 -3.11862 -0.02500 -0.03259 3.06102 0.01120 -3.08630 3.13561 0.03812 0.01874 -3.13379 -3.10520 0.02545 3.09103 -1.08377 0.98797 -0.06758 2.04081 -2.17064 -0.02005 3.13254 3.12371 -0.00689 -0.01029 3.13421 3.12304 -0.01564 -2.99205 0.15782 0.15789 -2.97542 0.00507 3.12899 -3.08869 0.03523 -0.01772 3.14149 3.12088 -0.00310 0.02051 -3.13872 -3.10323 0.02073 0.00001 0.00003 0.00005 0.00009 0.00002 -0.00002 0.00005 0.00001 0.00010 0.00005 -0.00005 -0.00004 0.00002 -0.00002 -0.00002 0.00007 0.00000 0.00001 -0.00002 -0.00007 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00005 -0.00005 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00006 -0.00008 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00005 0.00005 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00007 0.00007 0.00002 0.00002 0.00002 0.00011 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00003 -0.00003 0.00007 -0.00004 0.00007 -0.00009 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00010 0.00001 0.00002 -0.00008 -0.00070 -0.00060 -0.00059 -0.00050 0.00037 0.00051 0.00027 0.00041 -0.00002 -0.00005 -0.00010 -0.00013 0.00001 -0.00005 0.00010 0.00004 0.00003 -0.00003 0.00006 0.00000 0.00044 0.00035 0.00041 0.00032 0.00003 -0.00002 -0.00010 -0.00015 -0.00003 -0.00006 0.00010 0.00007 -0.00003 0.00003 -0.00004 0.00003 -0.00004 -0.00004 -0.00004 -0.00003 0.00020 0.00023 0.00019 0.00020 0.00023 0.00019 0.00004 0.00003 0.00010 0.00010 0.00004 0.00001 0.00009 0.00006 -0.00017 -0.00028 -0.00023 -0.00033 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00006 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00011 0.00007 0.00012 0.00017 0.00003 -0.00002 0.00007 0.00002 0.00016 0.00013 -0.00017 -0.00015 -0.00001 -0.00008 -0.00005 0.00025 0.00000 0.00002 -0.00004 -0.00015 -0.00009 0.00002 0.00002 0.00001 0.00006 -0.00008 0.00010 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00010 0.00004 0.00021 0.00005 -0.00025 0.00021 -0.00024 0.00002 0.00000 0.00009 -0.00008 -0.00007 0.00008 -0.00004 0.00014 -0.00001 -0.00013 -0.00010 -0.00009 0.00019 0.00000 0.00005 -0.00004 -0.00007 0.00007 0.00000 0.00004 -0.00010 0.00006 0.00001 -0.00005 0.00003 0.00019 0.00018 -0.00024 0.00003 -0.00004 -0.00008 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00015 -0.00019 0.00004 0.00000 -0.00001 0.00000 0.00006 0.00005 -0.00011 -0.00031 0.00032 0.00007 -0.00029 -0.00077 -0.00111 -0.00036 -0.00070 0.00156 0.00112 0.00116 0.00071 0.00005 0.00026 0.00039 0.00060 -0.00002 -0.00006 -0.00034 -0.00039 -0.00014 -0.00011 -0.00034 -0.00032 0.00056 0.00122 0.00076 0.00143 -0.00024 -0.00026 0.00019 0.00016 0.00024 0.00006 -0.00019 -0.00037 0.00004 0.00009 0.00020 0.00025 0.00023 0.00004 0.00005 -0.00013 0.00128 0.00132 0.00127 0.00144 0.00149 0.00144 -0.00017 0.00001 -0.00020 -0.00001 0.00001 -0.00005 0.00004 -0.00002 -0.00082 -0.00121 -0.00085 -0.00123 -0.00001 0.00004 0.00017 0.00022 -0.00021 -0.00010 -0.00015 -0.00005 0.00021 0.00010 0.00017 0.00006 -0.00025 0.00007 0.00015 0.00014 0.00001 -0.00002 0.00001 0.00000 0.00021 0.00017 -0.00018 -0.00017 -0.00001 -0.00008 -0.00002 0.00032 0.00007 0.00004 -0.00002 -0.00014 0.00002 0.00002 0.00002 -0.00001 0.00007 -0.00005 0.00012 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00014 0.00007 0.00018 0.00012 -0.00029 0.00027 -0.00033 0.00005 -0.00003 0.00013 -0.00010 -0.00006 0.00009 -0.00004 0.00009 0.00003 -0.00012 -0.00008 -0.00011 0.00018 -0.00001 0.00005 -0.00005 -0.00004 0.00005 -0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00018 0.00017 -0.00019 0.00000 -0.00004 -0.00009 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00002 0.00023 -0.00023 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00007 -0.00015 -0.00021 0.00033 0.00010 -0.00036 -0.00146 -0.00171 -0.00095 -0.00120 0.00194 0.00163 0.00142 0.00112 0.00004 0.00022 0.00029 0.00047 -0.00001 -0.00011 -0.00024 -0.00035 -0.00011 -0.00014 -0.00028 -0.00032 0.00100 0.00158 0.00118 0.00175 -0.00020 -0.00028 0.00009 0.00001 0.00021 0.00000 -0.00009 -0.00030 0.00001 0.00012 0.00017 0.00028 0.00018 0.00000 0.00002 -0.00016 0.00148 0.00155 0.00147 0.00164 0.00171 0.00163 -0.00013 0.00005 -0.00009 0.00009 0.00005 -0.00004 0.00012 0.00004 -0.00100 -0.00149 -0.00108 -0.00157 -0.00005 -0.00001 0.00016 0.00020 -0.00018 -0.00009 -0.00009 0.00000 0.00018 0.00009 0.00015 0.00005 2.66439 2.68738 2.69029 2.64912 1.87938 2.38411 2.65036 1.87952 2.38643 2.64222 2.66363 1.96383 2.73121 2.69515 2.68361 2.79317 2.72389 2.69505 2.65427 2.67656 2.84416 2.06453 2.64951 2.06450 2.06399 2.68823 2.79128 2.65528 2.06553 2.65280 2.06556 2.67862 2.07025 2.06744 1.89246 1.88977 2.22243 2.03188 2.02867 2.11003 2.12008 2.05192 2.09272 2.10777 2.08270 2.10211 2.12052 2.05919 2.12119 2.05725 2.10462 2.11146 2.08463 2.08626 2.12529 2.05724 2.10065 2.06297 2.10607 2.11409 2.08956 2.10878 2.08482 2.11461 2.08642 2.08116 1.85752 1.85702 1.97554 1.83799 1.96610 1.95972 2.11815 2.05743 2.10760 2.10795 2.07861 2.09649 2.10661 1.97558 2.20099 2.07623 2.10240 2.10442 2.10175 1.97779 2.20363 0.01478 -3.12358 0.01494 -3.11937 2.78811 -0.40641 -0.37593 2.71274 2.71066 -0.48816 -0.40852 2.67585 3.12796 -0.01449 0.03729 -3.10517 -3.12925 -0.03183 -0.03889 3.05854 -0.00820 3.13125 3.13425 -0.00949 -3.00642 0.13863 0.13432 -3.00383 3.12138 -0.01192 0.03504 -3.09826 -3.11841 -0.02500 -0.03268 3.06073 0.01121 -3.08618 3.13578 0.03840 0.01893 -3.13379 -3.10519 0.02529 3.09250 -1.08222 0.98943 -0.06594 2.04252 -2.16901 -0.02018 3.13259 3.12361 -0.00681 -0.01025 3.13417 3.12317 -0.01560 -2.99305 0.15634 0.15681 -2.97699 0.00502 3.12898 -3.08853 0.03543 -0.01790 3.14140 3.12079 -0.00310 0.02069 -3.13863 -3.10308 0.02078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000024 0.005667 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.629179e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 19 19 20 20 22 18 18 18 21 32 21 23 33 23 9 11 24 10 13 14 21 16 17 13 15 18 25 15 26 27 19 23 20 28 22 29 22 30 31 1.4101 1.4221 1.4236 1.4018 0.9945 1.2616 1.4025 0.9946 1.2627 1.3981 1.4096 1.0393 1.4453 1.4263 1.4201 1.4779 1.4414 1.4261 1.4046 1.4164 1.5051 1.0925 1.402 1.0925 1.0922 1.4226 1.477 1.4051 1.093 1.4038 1.093 1.4174 1.0955 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 21 23 9 9 11 8 8 10 9 9 14 8 8 16 13 13 15 9 9 12 10 10 15 12 12 14 11 11 19 11 11 20 1 1 1 2 2 3 16 16 22 17 17 22 4 4 5 19 19 20 6 6 7 4 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 32 33 11 24 24 10 13 13 14 21 21 16 17 17 15 18 18 12 25 25 15 26 26 14 27 27 19 23 23 20 28 28 2 3 12 3 12 12 22 29 29 22 30 30 5 10 10 20 31 31 7 16 16 108.4217 108.2718 127.3256 116.4116 116.2508 120.8802 121.4903 117.5639 119.9056 120.7588 119.3356 120.4453 121.492 117.9854 121.5296 117.8698 120.5932 120.9822 119.4466 119.5234 121.7707 117.8683 120.3609 118.2019 120.6659 121.1292 119.7219 120.827 119.4494 121.1575 119.5441 119.2421 106.4176 106.3898 113.2008 105.3089 112.6513 112.2891 121.3601 117.8843 120.7554 120.7768 119.094 120.1214 120.6865 113.2059 126.1074 118.9599 120.4579 120.5745 120.4164 113.3146 126.2673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 32 32 33 33 11 11 24 24 9 9 24 24 8 8 13 13 8 8 10 10 9 9 21 21 9 9 14 14 8 8 17 17 8 8 16 16 15 15 18 18 13 13 18 18 13 13 13 15 15 15 10 10 26 26 11 11 23 23 11 11 19 19 11 11 28 28 16 16 29 29 17 17 30 4 4 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 21 21 23 23 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 18 18 15 15 15 15 19 19 19 19 23 23 23 23 20 20 20 20 22 22 22 22 22 22 22 5 10 7 16 10 13 10 13 16 17 16 17 14 21 14 21 12 25 12 25 15 26 15 26 4 5 4 5 19 23 19 23 20 28 20 28 9 25 9 25 14 27 14 27 1 2 3 1 2 3 12 27 12 27 22 29 22 29 6 7 6 7 22 30 22 30 20 31 20 31 19 31 19 0.8586 -178.9868 0.8504 -178.7059 159.831 -23.1872 -21.4846 155.4972 155.1982 -28.0631 -23.4881 153.2507 179.217 -0.8429 2.1201 -177.9399 -179.2923 -1.8171 -2.2142 175.2611 -0.4637 179.4155 179.5954 -0.5254 -172.312 7.8524 7.6283 -172.2072 178.8534 -0.6669 2.0025 -177.5178 -178.6835 -1.4325 -1.8673 175.3837 0.6417 -176.8317 179.6573 2.1839 1.074 -179.5529 -177.9151 1.4581 177.1027 -62.0953 56.6065 -3.872 116.93 -124.3683 -1.1487 179.4812 178.9751 -0.395 -0.5898 179.5772 178.9371 -0.8958 -171.4321 9.0425 9.0463 -170.4791 0.2903 179.278 -176.9689 2.0188 -1.015 179.9942 178.8131 -0.1777 1.1753 -179.8352 -177.8021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.1600095999998 AuxInfo=1/0/N:22,20,19,17,15,14,13,12,16,10,11,9,23,21,18,1,2,3,8,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,23.1/rA:33FFFOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s9;s8;;s9s12;s10;s12s14;s11;s11;s1s2s3s12;s16;s17;s4s5s10;s19s20;s6s7s16;s8;s13;s14;s15;s17;s19;s20;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.112054 0.000000 2.110380 2.118632 0.000000 6.891839 7.161791 7.170466 0.000000 7.480988 7.191110 7.189316 2.232976 0.000000 9.712726 8.240032 8.600195 7.665623 5.574557 0.000000 8.442473 7.261031 7.680622 5.504879 3.488706 2.232192 0.000000 6.116837 5.305014 5.252665 4.244575 2.741719 4.240454 2.734930 0.000000 4.863097 4.335811 4.296679 3.692076 2.985207 5.531463 3.904320 1.401755 0.000000 5.070870 5.004480 5.009663 2.361733 2.426774 6.463110 4.526740 2.445169 1.423279 0.000000 6.591738 5.552574 5.308674 5.603549 3.966666 3.688827 2.986047 1.416886 2.505901 3.758115 0.000000 2.429852 2.398082 2.397935 4.937337 5.138217 7.531872 6.111242 3.722536 2.434583 2.801873 4.379355 0.000000 3.678281 2.998264 2.949408 4.804302 4.397173 6.197014 4.889465 2.461638 1.421058 2.446714 3.002969 1.387921 0.000000 4.215990 4.632507 4.675053 2.678590 3.642650 7.761964 5.841796 3.725742 2.445852 1.407826 4.934395 2.406776 2.799038 0.000000 2.826558 3.463942 3.511825 4.066685 4.851987 8.242304 6.534216 4.234122 2.832605 2.439256 5.198071 1.404205 2.434387 1.390016 0.000000 7.815775 6.543290 6.510082 6.516771 4.596906 2.362467 2.425981 2.450413 3.726546 4.892594 1.420407 5.641530 4.254624 6.144040 6.470644 0.000000 6.217117 5.319015 4.605454 6.306172 4.945309 4.803597 4.390957 2.465533 3.031792 4.318758 1.413505 4.284586 3.042289 5.268732 5.268862 2.445700 0.000000 1.341769 1.343439 1.344648 6.415640 6.632051 8.425110 7.263139 4.951871 3.809059 4.317064 5.315350 1.515380 2.490783 3.802960 2.535929 6.508112 4.955119 0.000000 8.559256 7.192269 7.005740 7.849776 5.927656 2.687627 3.644649 3.733917 4.914409 6.162554 2.441549 6.572170 5.204449 7.357533 7.546660 1.409974 2.800890 7.225965 0.000000 7.136619 6.103279 5.299133 7.662367 6.184857 4.948458 5.140249 3.731217 4.402881 5.707759 2.429880 5.453221 4.269910 6.637270 6.543432 2.807703 1.389890 5.873119 2.414190 0.000000 6.502991 6.442074 6.445760 1.378027 1.214578 6.378265 4.271346 2.881217 2.518931 1.469440 4.243741 4.270996 3.805034 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0.000000 6.154307 5.296987 5.247069 4.303939 2.725386 4.297380 2.720183 0.000000 4.897545 4.348622 4.312782 3.747490 2.972919 5.607048 3.907252 1.398112 0.000000 5.069129 5.020996 5.041898 2.404552 2.444085 6.526701 4.498071 2.473427 1.445303 0.000000 6.676390 5.573777 5.321751 5.651789 3.942592 3.744420 2.976028 1.409627 2.516297 3.791210 0.000000 2.434259 2.436389 2.432481 4.998697 5.156760 7.686571 6.202693 3.746287 2.463648 2.819557 4.429269 0.000000 3.717362 3.013174 2.962253 4.855811 4.387575 6.331570 4.963560 2.464171 1.426256 2.455780 3.035848 1.404588 0.000000 4.185741 4.665609 4.718632 2.731654 3.685352 7.857554 5.853858 3.761824 2.480377 1.420116 4.979571 2.418484 2.813892 0.000000 2.783798 3.514438 3.561588 4.130722 4.897501 8.386747 6.605967 4.277570 2.879573 2.465593 5.258853 1.416445 2.461703 1.402047 0.000000 7.962076 6.624911 6.578494 6.560950 4.532528 2.405896 2.445953 2.474620 3.770279 4.944688 1.441384 5.742855 4.339067 6.217383 6.573494 0.000000 6.300154 5.324022 4.581356 6.395938 4.998965 4.859111 4.390262 2.474108 3.056613 4.381095 1.426135 4.327173 3.065540 5.334993 5.334900 2.457769 0.000000 1.410070 1.422063 1.423561 6.469604 6.633906 8.588844 7.368516 4.956115 3.820729 4.323990 5.352263 1.505055 2.492887 3.807718 2.538001 6.604979 4.976201 0.000000 8.729377 7.285247 7.077662 7.909720 5.895832 2.739219 3.688505 3.767014 4.967907 6.229280 2.476801 6.683153 5.297417 7.443708 7.660100 1.422580 2.816334 7.335715 0.000000 7.257326 6.136745 5.294012 7.761590 6.246198 5.014862 5.166792 3.758935 4.447218 5.785474 2.466119 5.520639 4.321409 6.720702 6.629685 2.830653 1.405101 5.924086 2.430376 0.000000 6.504024 6.454220 6.488487 1.401777 1.261631 6.382875 4.156551 2.919618 2.541256 1.477916 4.278076 4.296982 3.821921 2.501496 3.802670 5.170377 5.115882 5.801419 6.527629 6.472704 0.000000 8.428874 7.076805 6.531534 8.447120 6.642658 4.140487 4.897020 4.277673 5.253324 6.593735 2.868281 6.601804 5.303429 7.671884 7.697148 2.464334 2.453916 7.051261 1.403799 1.417447 7.095769 0.000000 8.720514 7.356359 7.621802 6.385918 4.177211 1.402502 1.262735 2.913080 4.239607 5.143997 2.537939 6.414683 5.064160 6.488550 7.052606 1.477022 3.822154 7.417155 2.504285 4.307109 5.046579 3.803248 0.000000 6.948757 6.123215 6.222314 3.945673 1.977754 3.947366 1.979915 1.039307 2.080282 2.650997 2.088823 4.519145 3.345756 4.050222 4.825145 2.654569 3.347644 5.818098 4.053775 4.524388 2.558334 4.820339 2.559866 0.000000 4.060467 2.855970 2.796655 5.848639 5.084702 6.000373 5.019782 2.704605 2.181692 3.450269 2.758958 2.163042 1.092492 3.904965 3.443163 3.944590 2.555101 2.673970 4.684559 3.604001 4.713235 4.558246 4.858378 3.679736 0.000000 4.838877 5.574572 5.649898 2.314055 3.931179 8.607587 6.480734 4.628728 3.457175 2.158863 5.914102 3.418087 3.906130 1.092487 2.169715 7.100593 6.328875 4.702169 8.371689 7.722572 2.674405 8.654936 7.245001 4.745003 4.997074 0.000000 2.424221 3.763153 3.831560 4.756124 5.842146 9.458296 7.667685 5.369701 3.971665 3.457894 6.328374 2.185687 3.449436 2.177581 1.092181 7.650145 6.322377 2.762663 8.709454 7.572954 4.678499 8.688435 8.133210 5.902217 4.340432 2.518884 0.000000 5.503299 4.857202 3.780372 6.069741 5.048975 5.850601 5.085343 2.713240 2.799120 4.002650 2.183088 3.642171 2.586132 4.745345 4.618706 3.451751 1.093035 4.265001 3.908035 2.160911 4.913737 3.436744 4.712040 3.678668 2.257411 5.736312 5.540939 0.000000 9.727675 8.183011 8.106597 8.655098 6.522795 2.325603 3.934888 4.633005 5.896729 7.105236 3.454422 7.676526 6.285569 8.362650 8.633306 2.161695 3.909120 8.327835 1.093042 3.430367 7.279493 2.175938 2.679208 4.749106 5.672912 9.260351 9.690605 5.000667 0.000000 7.270101 6.299142 5.144551 8.423903 7.091236 6.081033 6.242907 4.633155 5.115257 6.414211 3.449840 5.813435 4.785971 7.201787 6.962069 3.925865 2.161354 6.011712 3.426206 1.095523 7.203209 2.183545 5.402125 5.466303 4.041112 8.206101 7.818159 2.471972 4.343301 0.000000 9.242050 7.849053 7.239656 9.525401 7.705912 4.763380 5.839739 5.371702 6.327174 7.675088 3.962302 7.551363 6.296667 8.727390 8.694709 3.455310 3.445377 7.876569 2.173607 2.187155 8.180353 1.094032 4.677111 5.897309 5.486754 9.719046 9.659238 4.338357 2.517326 2.523789 0.000000 7.904197 8.156664 8.182596 0.994519 2.364198 7.754293 5.478234 4.803734 4.484333 3.252848 6.110322 5.948238 5.698720 3.719929 5.120931 6.863812 6.955700 7.431557 8.214169 8.276878 1.958351 8.851923 6.527079 4.262029 6.641879 3.271914 5.742368 6.727116 8.875828 8.989791 9.917686 0.000000 10.460745 8.949018 9.445934 7.732451 5.487221 0.994598 2.358110 4.792299 6.058159 6.815473 4.479734 8.196389 6.888820 8.147640 8.780736 3.252431 5.699650 9.170379 3.726156 5.962389 6.506237 5.129316 1.957274 4.259184 6.661470 8.811037 9.839911 6.640764 3.282436 7.038916 5.749010 7.698669 0.000000 0.3157109 0.1737643 0.1241481 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= 242 242 242 242 242 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10641 LenP2D= 34000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.70D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1230.96388478623 -1231.10388004054 -0.139995254319 -1231.24142043455 -0.137540394002 -1230.18754739223 1.053873042319 -1231.27470521326 -1.087157821032 -1231.38261593037 -0.107910717110 -1231.38711461167 -0.004498681304 -1231.38741303322 -0.000298421551 -1231.38743569199 -0.000022658768 -1231.38744850839 -0.000012816395 -1231.38742237960 0.000026128790 -1231.38742234749 0.000000032106 -1231.38742274703 -0.000000399536 -1231.38742289912 -0.000000152092 -1231.38742292216 -0.000000023038 -1231.38742292267 -0.000000000509 -1231.38742292279 -0.000000000118 -1231.38742292277 0.000000000016 -1231.38742292 18 1.227213176164e+03 -6.705402031491e+03 2.339755075279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.65096132e-01 -5.11409694e-01 -4.00012457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 9 9 8 8 8 8 7 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 -0.066771548 -0.023955609 -0.006401545 0.024527900 0.018563722 0.067843657 0.029018511 0.040926030 -0.054826217 -0.022450272 -0.019443010 -0.004427209 0.073031204 -0.001777927 0.002236703 0.025875392 0.011839197 0.009734006 -0.039472798 -0.060350427 0.009790186 0.004316517 -0.004545468 0.001176033 0.015659501 0.002491864 -0.000727607 -0.001349140 -0.002934392 0.000702364 -0.011069164 -0.015529854 0.004502591 -0.011835602 0.008846767 0.000872569 0.010849971 0.003423347 0.000564261 -0.006750879 -0.010974264 -0.000706448 -0.011955762 -0.000946615 -0.000106986 0.002378372 0.000263262 -0.000550801 -0.007523947 -0.002304976 -0.002098233 0.016428825 -0.035659567 -0.005721700 0.012660789 -0.000221875 0.005694861 -0.002387670 0.009644499 -0.006882180 -0.048962198 0.003767931 -0.000365543 0.005880268 0.009669715 -0.002789923 0.024976197 0.040176767 -0.008111706 -0.008429117 0.013908671 -0.003325052 -0.001032261 -0.000456280 0.000130540 0.002807517 0.003060830 0.000287005 -0.002101582 0.002339273 0.000184205 -0.001059834 -0.000924430 -0.000691161 -0.002586751 -0.000856809 -0.000726388 -0.001031462 0.000865062 -0.001684268 0.002593429 0.002838330 -0.000686452 0.000972508 0.006925863 0.001312034 -0.005206916 0.001330372 -0.004201595 0.073031204 0.019385570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.41612679662 -1231.41614429985 -0.000017503222 -1231.41614310433 0.000001195515 -1231.41614451408 -0.000001409748 -1231.41614454379 -0.000000029707 -1231.41614455892 -0.000000015138 -1231.41614456044 -0.000000001517 -1231.41614456053 -0.000000000085 -1231.41614456050 0.000000000023 -1231.41614456 9 1.225874417250e+03 -6.661426107299e+03 2.318644451953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13102 0.86123 1.03103 0.90933 1.09063 1.41550 1.40579 0.31774 0.49694 0.50076 1.13104 0.86124 1.03098 0.91482 1.39631 1.35754 1.15189 0.49915 0.46169 0.35723 1.13104 0.86124 1.03042 0.91510 1.38715 1.25554 1.26374 0.49576 0.40522 0.42209 1.13235 0.85939 0.95208 0.89204 1.18878 0.99679 1.26286 0.41925 0.22701 0.50781 1.13253 0.85915 0.97267 0.87349 1.04560 1.28993 1.03994 0.20730 0.45889 0.38756 1.13235 0.85939 0.95221 0.89243 1.09662 1.17996 1.17106 0.33538 0.40639 0.41194 1.13253 0.85916 0.97171 0.87414 1.18581 1.06144 1.12978 0.40388 0.24717 0.41012 1.15906 0.83113 0.81407 0.78369 0.95810 1.03000 1.14571 0.11512 0.22627 0.44105 1.17439 0.81391 0.76286 0.35287 0.84095 0.94039 0.78551 -0.04133 -0.13511 0.17091 1.17427 0.81392 0.74694 0.47875 0.91940 0.87823 0.83271 -0.09802 -0.06094 0.24489 1.17440 0.81395 0.76304 0.36143 0.88175 0.84346 0.83797 -0.07402 0.01614 0.06972 1.17431 0.81400 0.75765 0.40885 0.92413 0.88425 0.81449 -0.17125 -0.16185 0.22332 1.17429 0.81395 0.74770 0.56611 0.91567 0.93841 0.78645 0.08028 0.21969 0.23399 1.17440 0.81396 0.75580 0.57346 0.91635 0.96023 0.73045 0.02794 0.12046 0.21414 1.17433 0.81406 0.74697 0.58155 0.95643 0.89815 0.77474 0.18324 0.04798 0.23629 1.17426 0.81393 0.74614 0.47532 0.90116 0.88449 0.84751 -0.06159 0.01158 0.14305 1.17433 0.81408 0.75125 0.52770 0.92972 0.87857 0.82520 0.19729 0.09139 0.18178 1.17489 0.81364 0.81273 0.37982 0.73398 0.85438 0.69262 0.10429 0.11051 0.08087 1.17441 0.81398 0.75692 0.56836 0.93063 0.86576 0.80655 0.18018 0.04989 0.15107 1.17444 0.81410 0.75937 0.53825 0.89371 0.88572 0.81539 0.00401 0.14120 0.19425 1.17461 0.81381 0.80267 0.24019 0.84615 0.86325 0.73819 0.10542 0.11550 0.17062 1.17438 0.81417 0.75213 0.53445 0.89871 0.89594 0.82267 0.06044 0.14206 0.15202 1.17462 0.81381 0.80332 0.24471 0.77790 0.87652 0.79022 0.10472 0.13284 0.15475 0.45611 0.11047 0.51137 0.18091 0.51020 0.20424 0.51080 0.21693 0.51512 0.20356 0.51126 0.20964 0.51483 0.24790 0.51457 0.24632 0.47055 0.13843 0.47123 0.14072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F F F O O O O N 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 -0.159984 -0.161889 -0.167298 -0.438359 -0.267063 -0.437750 -0.275743 -0.504203 0.334646 0.069851 0.312174 0.332110 -0.476544 -0.287193 -0.413730 0.064152 -0.371318 0.242275 -0.297749 -0.220437 0.129589 -0.246974 0.126593 0.433417 0.307720 0.285565 0.272268 0.281311 0.279109 0.237275 0.239111 0.391018 0.388053 0.00000 7.51793342e-01 -5.09893033e-01 -4.32554736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9109 -1.2960 -1.0994 2.5573 -125.3691 -122.3222 -130.0286 15.9200 4.5753 -3.9028 0.5376 3.5844 -4.1220 15.9200 4.5753 -3.9028 67.0842 -57.9961 15.9241 11.2062 -30.8434 27.6943 13.0585 1.2156 -27.2020 -15.6750 -5821.1058 -2712.9362 -601.7892 56.7356 128.4989 166.8205 93.1320 -8.8673 32.9574 -1580.3101 -1082.5987 -625.3948 -89.9408 -51.1724 -41.2979 0 -1231.4161446 7.782E-9 3.419E-5 0.399665,2.6649213,-3.0645863,11.8361449,3.4016371,-2.9016489 C01 [X(C15H10F3N1O4)] 0.7517933 -0.509893 -0.4325547 @ -0.000002869 -0.000058536 -0.000005438 0.000031865 -0.000002724 0.000028135 0.000035996 0.000018166 -0.000046313 -0.000077665 -0.000040704 -0.000020282 -0.000018176 0.000000583 0.000006407 0.000044371 0.000028022 0.000011384 -0.000061038 -0.000076705 0.000025825 0.000059304 0.000070465 0.000005275 -0.000057273 -0.000043807 -0.000044668 -0.000074434 0.000067683 0.000003466 -0.000025858 -0.000066800 0.000034002 -0.000006751 -0.000084530 -0.000002036 -0.000011592 0.000031809 0.000022932 0.000046829 -0.000013531 0.000000672 -0.000000431 0.000084604 -0.000002606 0.000013869 0.000066507 -0.000043975 0.000008845 0.000022164 0.000004396 -0.000039012 0.000002690 0.000015902 -0.000027677 -0.000021230 0.000008393 -0.000003309 0.000001064 -0.000011522 0.000131351 -0.000009539 0.000017441 -0.000008196 -0.000005933 0.000006880 0.000028713 0.000027824 -0.000030678 -0.000005516 0.000046918 -0.000002899 0.000015914 -0.000006865 0.000009742 -0.000006344 -0.000001339 -0.000001694 -0.000015047 -0.000007513 -0.000002901 0.000004439 -0.000011306 -0.000003485 0.000004804 -0.000002687 0.000004297 0.000002976 0.000003431 0.000003094 0.000001421 0.000006640 0.000005271 0.000006957 -0.000016079 -0.000005406 0.000003535 -0.000008743 0.000010386 315.1600095999998 AuxInfo=1/0/N:22,20,19,17,15,14,13,12,16,10,11,9,23,21,18,1,2,3,8,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,23.1/rA:33FFFOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s9;s8;;s9s12;s10;s12s14;s11;s11;s1s2s3s12;s16;s17;s4s5s10;s19s20;s6s7s16;s8;s13;s14;s15;s17;s19;s20;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000205903 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H10F3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.1600095999998 0 1 AuxInfo=1/0/N:22,20,19,17,15,14,13,12,16,10,11,9,23,21,18,1,2,3,8,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,23.1/rA:33FFFOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s9;s8;;s9s12;s10;s12s14;s11;s11;s1s2s3s12;s16;s17;s4s5s10;s19s20;s6s7s16;s8;s13;s14;s15;s17;s19;s20;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6767.inp" -scrdir="/scratch/" chk=000205903-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 000205903 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 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000054 0.065827 0.012991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.396742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.4910618001 250 592 250 83 83 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.1600095999998 AuxInfo=1/0/N:22,20,19,17,15,14,13,12,16,10,11,9,23,21,18,1,2,3,8,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,23.1/rA:33FFFOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s9;s8;;s9s12;s10;s12s14;s11;s11;s1s2s3s12;s16;s17;s4s5s10;s19s20;s6s7s16;s8;s13;s14;s15;s17;s19;s20;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268049 0.000000 2.268840 2.262247 0.000000 6.912974 7.233368 7.245026 0.000000 7.491008 7.158212 7.218054 2.315555 0.000000 9.921861 8.387379 8.747160 7.688728 5.441158 0.000000 8.571672 7.380795 7.770329 5.418421 3.200397 2.314033 0.000000 6.154307 5.296988 5.247069 4.303939 2.725386 4.297381 2.720183 0.000000 4.897545 4.348622 4.312782 3.747491 2.972920 5.607048 3.907252 1.398112 0.000000 5.069128 5.020996 5.041897 2.404553 2.444085 6.526701 4.498071 2.473427 1.445303 0.000000 6.676390 5.573778 5.321751 5.651790 3.942593 3.744420 2.976028 1.409627 2.516297 3.791210 0.000000 2.434258 2.436389 2.432480 4.998697 5.156760 7.686572 6.202694 3.746288 2.463649 2.819557 4.429270 0.000000 3.717362 3.013175 2.962253 4.855811 4.387575 6.331570 4.963560 2.464171 1.426256 2.455780 3.035848 1.404589 0.000000 4.185740 4.665609 4.718631 2.731654 3.685352 7.857554 5.853859 3.761825 2.480378 1.420117 4.979572 2.418484 2.813893 0.000000 2.783797 3.514439 3.561588 4.130722 4.897501 8.386748 6.605967 4.277571 2.879574 2.465593 5.258853 1.416446 2.461704 1.402047 0.000000 7.962075 6.624911 6.578494 6.560951 4.532529 2.405896 2.445954 2.474620 3.770278 4.944687 1.441384 5.742856 4.339067 6.217383 6.573494 0.000000 6.300154 5.324023 4.581356 6.395939 4.998965 4.859111 4.390263 2.474108 3.056613 4.381095 1.426136 4.327173 3.065539 5.334994 5.334901 2.457768 0.000000 1.410069 1.422063 1.423562 6.469603 6.633905 8.588844 7.368516 4.956115 3.820729 4.323989 5.352263 1.505054 2.492886 3.807717 2.538000 6.604978 4.976201 0.000000 8.729376 7.285247 7.077662 7.909720 5.895832 2.739219 3.688505 3.767013 4.967906 6.229279 2.476800 6.683153 5.297417 7.443708 7.660100 1.422579 2.816334 7.335715 0.000000 7.257326 6.136745 5.294013 7.761590 6.246198 5.014862 5.166792 3.758936 4.447218 5.785474 2.466119 5.520640 4.321409 6.720702 6.629686 2.830653 1.405101 5.924087 2.430376 0.000000 6.504024 6.454220 6.488487 1.401777 1.261631 6.382875 4.156552 2.919618 2.541257 1.477917 4.278077 4.296982 3.821922 2.501497 3.802670 5.170377 5.115883 5.801419 6.527629 6.472705 0.000000 8.428874 7.076804 6.531533 8.447121 6.642659 4.140487 4.897020 4.277673 5.253324 6.593734 2.868281 6.601804 5.303428 7.671885 7.697148 2.464334 2.453916 7.051261 1.403800 1.417447 7.095769 0.000000 8.720514 7.356360 7.621802 6.385919 4.177212 1.402502 1.262735 2.913081 4.239607 5.143997 2.537939 6.414684 5.064160 6.488551 7.052607 1.477023 3.822155 7.417156 2.504285 4.307110 5.046580 3.803249 0.000000 6.948757 6.123215 6.222313 3.945673 1.977755 3.947366 1.979915 1.039307 2.080282 2.650997 2.088823 4.519145 3.345756 4.050223 4.825145 2.654569 3.347644 5.818097 4.053775 4.524388 2.558335 4.820339 2.559866 0.000000 4.060466 2.855970 2.796655 5.848640 5.084703 6.000374 5.019783 2.704606 2.181692 3.450268 2.758959 2.163042 1.092492 3.904965 3.443163 3.944590 2.555101 2.673970 4.684558 3.604001 4.713236 4.558246 4.858379 3.679736 0.000000 4.838877 5.574573 5.649898 2.314055 3.931179 8.607587 6.480734 4.628728 3.457176 2.158864 5.914102 3.418087 3.906131 1.092488 2.169715 7.100593 6.328875 4.702169 8.371689 7.722573 2.674405 8.654936 7.245002 4.745003 4.997074 0.000000 2.424221 3.763153 3.831560 4.756124 5.842146 9.458296 7.667685 5.369701 3.971665 3.457894 6.328375 2.185687 3.449436 2.177580 1.092181 7.650144 6.322378 2.762663 8.709454 7.572954 4.678499 8.688434 8.133211 5.902217 4.340432 2.518884 0.000000 5.503299 4.857202 3.780371 6.069742 5.048975 5.850601 5.085344 2.713240 2.799120 4.002650 2.183088 3.642171 2.586132 4.745345 4.618706 3.451751 1.093035 4.265001 3.908034 2.160911 4.913738 3.436744 4.712041 3.678668 2.257411 5.736312 5.540939 0.000000 9.727674 8.183011 8.106597 8.655098 6.522795 2.325602 3.934888 4.633004 5.896729 7.105236 3.454422 7.676526 6.285568 8.362650 8.633306 2.161695 3.909119 8.327835 1.093042 3.430367 7.279493 2.175938 2.679209 4.749105 5.672911 9.260352 9.690605 5.000666 0.000000 7.270101 6.299142 5.144551 8.423904 7.091236 6.081033 6.242908 4.633156 5.115257 6.414211 3.449841 5.813435 4.785971 7.201787 6.962069 3.925865 2.161354 6.011712 3.426206 1.095523 7.203210 2.183545 5.402126 5.466303 4.041112 8.206101 7.818159 2.471972 4.343302 0.000000 9.242050 7.849053 7.239657 9.525402 7.705912 4.763379 5.839739 5.371702 6.327174 7.675088 3.962302 7.551364 6.296667 8.727391 8.694709 3.455310 3.445376 7.876569 2.173607 2.187155 8.180353 1.094032 4.677111 5.897309 5.486754 9.719047 9.659238 4.338357 2.517326 2.523790 0.000000 7.904197 8.156664 8.182596 0.994519 2.364198 7.754294 5.478235 4.803734 4.484333 3.252849 6.110323 5.948239 5.698720 3.719930 5.120932 6.863812 6.955701 7.431557 8.214169 8.276878 1.958351 8.851923 6.527080 4.262030 6.641880 3.271914 5.742368 6.727116 8.875829 8.989792 9.917686 0.000000 10.460744 8.949017 9.445933 7.732452 5.487222 0.994598 2.358110 4.792299 6.058158 6.815473 4.479733 8.196389 6.888820 8.147640 8.780736 3.252431 5.699649 9.170378 3.726156 5.962388 6.506237 5.129316 1.957273 4.259184 6.661470 8.811037 9.839911 6.640764 3.282436 7.038916 5.749010 7.698669 0.000000 C15H10F3NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.1600095999998 AuxInfo=1/0/N:22,20,19,17,15,14,13,12,16,10,11,9,23,21,18,1,2,3,8,6,7,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,23.1/rA:33FFFOO1OO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s9;s8;;s9s12;s10;s12s14;s11;s11;s1s2s3s12;s16;s17;s4s5s10;s19s20;s6s7s16;s8;s13;s14;s15;s17;s19;s20;s22;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3157109 0.1737643 0.1241481 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= 12561 NPrTT= 66216 LenC2= 10641 LenP2D= 34000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.70D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 242 242 242 242 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1230.98096008196 -1231.11222870700 -0.131268625043 -1231.21040830959 -0.098179602591 -1230.18874095282 1.021667356767 -1231.32244141231 -1.133700459484 -1231.40278684912 -0.080345436814 -1231.41523808867 -0.012451239552 -1231.41592906668 -0.000690978005 -1231.41597612325 -0.000047056575 -1231.41600549636 -0.000029373106 -1231.41616607694 -0.000160580577 -1231.41616828473 -0.000002207796 -1231.41616620543 0.000002079298 -1231.41617033865 -0.000004133220 -1231.41617042445 -0.000000085797 -1231.41617042643 -0.000000001974 -1231.41617042689 -0.000000000462 -1231.41617042692 -0.000000000036 -1231.41617042691 0.000000000014 -1231.41617043 19 1.225874249870e+03 -6.661425818692e+03 2.318644336596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209524 IEndB= 209524 NGot= 402653184 MDV= 402523051 LenX= 402523051 LenY= 402460110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 8.34D+02 1.47D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.19D+02 3.24D+00. 99 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.25D+00 9.93D-02. 99 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.30D-03 3.46D-03. 93 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.90D-07 3.91D-05. 21 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.61D-11 6.92D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 7.01D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.810 36.302 239.958 -13.441 16.400 105.679 557.514 79.819 498.406 -40.173 42.871 185.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4001.300S 2017-11-15T12:19:04.000+01:00 -24.31307 -24.30621 -24.30545 -18.82268 -18.81765 -18.77980 -18.77436 -14.04445 -10.15890 -10.05275 -10.04738 -9.99139 -9.98210 -9.96195 -9.95227 -9.94289 -9.94072 -9.93832 -9.93501 -9.93132 -9.92812 -9.92608 -9.92139 -1.19318 -1.11944 -1.11174 -1.02987 -1.02458 -0.94890 -0.94292 -0.89587 -0.81865 -0.79387 -0.75042 -0.72255 -0.71107 -0.68429 -0.67061 -0.62276 -0.60739 -0.59269 -0.58125 -0.55776 -0.55003 -0.52612 -0.51993 -0.51937 -0.49748 -0.49457 -0.47603 -0.46372 -0.44454 -0.43745 -0.42513 -0.42439 -0.41866 -0.41250 -0.40751 -0.40363 -0.39663 -0.39511 -0.39246 -0.39046 -0.37443 -0.36504 -0.36365 -0.36111 -0.35427 -0.34789 -0.34704 -0.34610 -0.34006 -0.33720 -0.32740 -0.31021 -0.28814 -0.28326 -0.26442 -0.25951 -0.25143 -0.24917 -0.24306 -0.19849 -0.11543 -0.09789 -0.07127 -0.03763 -0.03234 -0.01025 0.02507 0.03111 0.03363 0.03834 0.05359 0.07833 0.08964 0.09305 0.10836 0.11225 0.12132 0.12614 0.12923 0.13450 0.14438 0.15205 0.15584 0.15977 0.16999 0.18251 0.18806 0.19922 0.20605 0.21092 0.22366 0.22639 0.23630 0.24689 0.24995 0.25823 0.25907 0.26321 0.26771 0.27780 0.28242 0.28923 0.29850 0.31379 0.31802 0.31969 0.32779 0.33671 0.33922 0.34724 0.35168 0.35649 0.36547 0.36941 0.37467 0.37585 0.38479 0.38593 0.39030 0.39196 0.39674 0.40123 0.40663 0.41341 0.42578 0.43042 0.43525 0.45282 0.45961 0.46405 0.47454 0.48349 0.50971 0.51850 0.52460 0.53412 0.55150 0.57530 0.58920 0.59029 0.59990 0.60558 0.61418 0.62072 0.62748 0.63671 0.64637 0.66205 0.66712 0.68169 0.69493 0.69921 0.71690 0.74446 0.75681 0.76708 0.77625 0.79337 0.81107 0.81447 0.82216 0.83187 0.86856 0.87712 0.88836 0.89525 0.90580 0.92664 0.93615 0.94664 0.95259 0.95559 0.96469 0.98119 0.98873 1.00295 1.01132 1.03243 1.05223 1.06936 1.07988 1.08547 1.10044 1.11475 1.13724 1.15073 1.16914 1.18745 1.20432 1.24042 1.26519 1.26881 1.31709 1.36508 1.44059 1.46520 1.52030 1.61471 1.63504 1.73293 1.73354 1.76849 1.86317 2.19391 22.20934 22.28854 22.39670 22.47240 22.47809 22.55407 22.55753 22.56774 22.57571 22.64968 22.65856 22.67784 22.70445 22.75942 22.76112 31.53918 41.45196 41.45605 41.53445 41.54547 52.89401 52.93333 53.05903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 F F F O O O O N 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 -0.159990 -0.161886 -0.167294 -0.438338 -0.267042 -0.437746 -0.275735 -0.504304 0.334607 0.069793 0.312114 0.331813 -0.476400 -0.287112 -0.413511 0.064253 -0.371367 0.242305 -0.297649 -0.220429 0.129540 -0.246984 0.126583 0.433420 0.307701 0.285537 0.272249 0.281336 0.279073 0.237279 0.239124 0.391012 0.388047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F O O O O N C C C C C C C C C C C C C C C -0.159990 -0.161886 -0.167294 -0.047326 -0.267042 -0.049699 -0.275735 -0.070883 0.334607 0.069793 0.312114 0.331813 -0.168699 -0.001574 -0.141262 0.064253 -0.090031 0.242305 -0.018576 0.016850 0.129540 -0.007860 0.126583 0.00000 -7.73093506e-01 4.40457092e-01 -4.69691940e-01 2.80809845e+02 3.63023336e+01 2.39957773e+02 -1.34414979e+01 1.64000402e+01 1.05679005e+02 -16.0885 -3.5679 -2.0240 -0.0005 -0.0003 0.0003 5.2500 30.8151 39.6003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.0504 30.8022 39.5863 54.4846 67.1577 80.3961 90.6190 117.4809 142.7453 161.3461 181.4445 190.2192 244.3286 253.0323 259.9447 300.7943 310.8391 333.7705 368.8800 393.6916 422.5586 437.7479 455.6529 480.4505 485.4480 512.1404 521.3812 537.4069 576.3522 584.4580 586.6338 595.9226 604.0987 627.8021 644.9388 673.4041 682.4073 688.2497 730.1249 735.2388 747.4172 772.1908 780.6859 787.6405 842.2140 845.5217 871.6893 913.7403 916.8040 978.3163 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