Gaussian 09 GINC-KIMIK2122 CBGUSER 000016747 EM64L-G09RevD.01 22-Apr-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 152.1058 0 1 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22183.inp" -scrdir="/scratch/" chk=000016747.chk nprocshared=8 mem=21GB #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 000016747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 9 22 9 4 5 6 7 5 8 13 9 14 15 16 17 18 19 20 10 21 11 12 23 24 25 26 27 28 1.3555 0.9809 1.222 1.4904 1.5006 1.4919 1.4926 1.4912 1.4754 1.0857 1.4742 1.0869 1.0955 1.0957 1.0954 1.0954 1.0954 1.0958 1.3469 1.0892 1.5034 1.5025 1.095 1.0949 1.0951 1.0949 1.095 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 15 15 16 3 3 3 18 18 19 4 4 10 1 1 2 8 8 11 10 10 10 23 23 24 10 10 10 26 26 27 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 6 7 6 7 7 8 13 8 13 13 9 14 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 2 5 5 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 111.9312 116.7774 120.374 119.0932 117.3035 113.4957 119.7396 118.1329 117.8873 117.7596 113.2265 120.4193 117.067 118.196 117.7993 113.525 113.1839 110.3623 110.5654 106.9198 107.7187 107.8752 110.6124 113.2082 110.3288 107.8657 107.7864 106.8168 127.7185 115.0342 117.2427 124.2708 110.6732 125.0558 121.1616 123.7854 115.053 110.2243 110.2592 112.3654 108.5307 107.6536 107.6794 110.171 110.1257 112.9213 108.4512 107.5337 107.4884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 13 13 3 3 5 5 13 13 3 3 4 4 14 14 4 4 21 21 8 8 8 12 12 12 8 8 8 11 11 11 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 5 8 13 8 13 9 14 9 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 14 9 14 10 21 10 21 10 21 1 2 1 2 1 2 11 12 11 12 23 24 25 23 24 25 26 27 28 26 27 28 0.1308 -179.9869 -143.165 1.9707 1.2625 146.3982 1.1463 146.214 -142.0498 3.0179 -26.9721 92.8067 -147.9225 41.69 161.4688 -79.2605 -173.7929 -54.0141 65.2567 -79.4871 41.7042 161.344 -148.7872 -27.5959 92.0439 66.0201 -172.7886 -53.1488 139.1774 -3.4427 -2.3352 -144.9553 86.4205 -94.378 156.5076 -24.2909 -60.3112 118.8903 85.8039 -94.315 155.4446 -24.6742 -60.4086 119.4725 179.9923 0.0094 0.8061 -179.1768 120.1483 -120.0493 0.0779 -59.8674 59.935 -179.9377 120.3051 -120.1093 0.0531 -59.6788 59.9069 -179.9308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5176 LenP2D= 17843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.57D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00164 0.00367 0.00679 0.00738 0.00768 0.01335 0.01791 0.02091 0.02199 0.02301 0.02561 0.02835 0.03004 0.04038 0.04443 0.04674 0.05649 0.05800 0.05981 0.06014 0.06767 0.07042 0.07200 0.07313 0.08662 0.09895 0.11726 0.15207 0.15480 0.15968 0.15992 0.16002 0.16005 0.16010 0.16021 0.16047 0.16066 0.16101 0.16124 0.16232 0.16307 0.16516 0.18540 0.19613 0.22131 0.23882 0.24914 0.25186 0.26059 0.26275 0.29505 0.30662 0.32089 0.32776 0.33365 0.33569 0.34083 0.34158 0.34189 0.34205 0.34211 0.34224 0.34249 0.34256 0.34260 0.34281 0.34558 0.34662 0.34785 0.35200 0.35396 0.36550 0.38555 0.49491 0.51376 0.58404 0.91628 RFO step: Lambda=-1.17496165D-07. 1 2 3 0.00135313 0.00000154 0.00000000 0.00000139 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 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 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 2.66315 1.88215 2.37825 2.90090 2.95676 2.88604 2.88887 2.97180 2.80689 2.07129 2.78859 2.06582 2.08318 2.09073 2.09132 2.09094 2.08539 2.08935 2.58385 2.07856 2.87220 2.86881 2.09489 2.09487 2.08604 2.09408 2.09441 2.08130 1.89041 2.05666 2.09179 2.08585 2.01237 1.98355 2.16626 1.97271 2.09264 1.94425 2.02435 2.13692 2.01870 2.05951 2.04325 1.99141 1.95283 1.91450 1.93274 1.89431 1.88543 1.88216 1.92444 1.96999 1.92217 1.88184 1.88422 1.87847 2.21114 2.02535 2.04670 2.11147 1.94130 2.23033 2.10393 2.17894 2.00032 1.93869 1.93641 1.95458 1.85861 1.88560 1.88623 1.92640 1.92981 1.98162 1.85839 1.87908 1.88355 -0.00580 3.12328 -2.47734 0.13475 0.06560 2.67769 -0.03731 2.53464 -2.49864 0.07331 -0.61018 1.49310 -2.71470 0.62241 2.72569 -1.48211 3.09423 -1.08567 0.98971 -1.45284 0.65291 2.75277 -2.66853 -0.56277 1.53708 1.11355 -3.06388 -0.96403 2.31317 -0.17022 -0.13361 -2.61701 2.66187 -0.47994 -2.35278 0.78859 0.06379 -3.07803 2.43000 -0.72518 -2.65221 0.47580 -0.14999 2.97802 -3.13446 0.00743 0.00735 -3.13394 2.11341 -2.10594 0.00334 -1.02845 1.03539 -3.13852 2.13793 -2.09359 0.02633 -1.00338 1.04829 -3.11498 0.00004 -0.00001 -0.00013 0.00002 -0.00004 -0.00001 -0.00006 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00008 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00004 -0.00010 0.00037 -0.00042 -0.00006 -0.00007 -0.00006 -0.00038 0.00000 0.00009 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00011 0.00009 0.00010 -0.00012 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00004 0.00008 -0.00013 -0.00017 0.00006 0.00031 -0.00002 -0.00038 -0.00001 -0.00031 -0.00004 0.00053 -0.00003 0.00046 -0.00026 0.00004 -0.00024 0.00009 -0.00010 0.00013 0.00005 -0.00010 -0.00007 0.00000 0.00014 -0.00007 -0.00002 -0.00001 -0.00003 0.00040 -0.00027 -0.00013 0.00007 -0.00005 -0.00002 0.00008 -0.00005 -0.00003 -0.00006 -0.00004 0.00001 0.00012 0.00003 -0.00005 0.00016 0.00000 -0.00012 0.00016 0.00009 -0.00027 0.00026 0.00014 -0.00024 0.00024 -0.00082 -0.00034 -0.00001 0.00029 -0.00053 -0.00023 0.00028 0.00033 0.00026 0.00024 0.00029 0.00022 0.00087 0.00093 0.00085 0.00153 0.00159 0.00159 0.00145 0.00152 0.00152 0.00094 0.00101 0.00100 0.00028 0.00106 -0.00019 0.00059 -0.00147 -0.00165 -0.00207 -0.00224 -0.00181 -0.00199 0.00136 0.00124 0.00151 0.00139 0.00086 0.00073 -0.00020 -0.00052 -0.00002 -0.00034 -0.00050 -0.00042 -0.00050 -0.00021 -0.00013 -0.00021 -0.00037 -0.00007 -0.00051 -0.00067 -0.00038 -0.00081 0.00011 0.00002 -0.00007 0.00006 -0.00011 0.00001 -0.00009 0.00008 0.00015 0.00000 0.00005 0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 0.00003 0.00002 -0.00004 -0.00007 0.00006 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00013 0.00004 -0.00004 0.00012 -0.00001 -0.00015 0.00004 0.00003 -0.00006 0.00012 0.00014 -0.00002 0.00000 -0.00011 -0.00003 0.00002 0.00008 -0.00004 0.00000 -0.00001 -0.00005 0.00007 0.00002 0.00008 -0.00002 -0.00007 -0.00009 -0.00013 0.00007 0.00007 -0.00002 -0.00010 0.00012 0.00009 -0.00025 0.00016 -0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00009 -0.00006 0.00001 0.00011 -0.00006 -0.00004 0.00008 0.00012 -0.00008 -0.00004 0.00008 0.00023 -0.00003 0.00013 0.00038 0.00044 0.00041 0.00036 0.00043 0.00039 0.00051 0.00057 0.00054 0.00174 0.00177 0.00173 0.00162 0.00165 0.00161 0.00154 0.00157 0.00153 0.00005 0.00026 -0.00012 0.00009 0.00098 0.00108 0.00085 0.00094 0.00095 0.00105 0.00031 0.00033 0.00039 0.00042 0.00016 0.00018 -0.00002 0.00036 -0.00011 0.00027 0.00008 0.00005 0.00010 -0.00027 -0.00029 -0.00025 -0.00047 -0.00053 -0.00046 -0.00011 -0.00016 -0.00010 0.00004 -0.00002 -0.00018 0.00043 -0.00053 -0.00005 -0.00016 0.00002 -0.00023 0.00000 0.00015 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00009 0.00005 0.00003 -0.00006 -0.00005 -0.00002 0.00001 -0.00002 -0.00003 0.00005 0.00012 -0.00025 -0.00013 0.00002 0.00043 -0.00002 -0.00053 0.00003 -0.00028 -0.00010 0.00065 0.00010 0.00044 -0.00025 -0.00007 -0.00027 0.00011 -0.00002 0.00009 0.00004 -0.00011 -0.00013 0.00007 0.00016 0.00001 -0.00004 -0.00008 -0.00012 0.00027 -0.00020 -0.00006 0.00005 -0.00015 0.00010 0.00017 -0.00030 0.00013 -0.00012 -0.00001 -0.00001 0.00011 0.00005 -0.00002 0.00021 -0.00001 -0.00021 0.00009 0.00010 -0.00017 0.00019 0.00011 -0.00017 0.00036 -0.00091 -0.00038 0.00007 0.00052 -0.00056 -0.00011 0.00066 0.00078 0.00067 0.00060 0.00072 0.00061 0.00139 0.00150 0.00139 0.00326 0.00336 0.00332 0.00308 0.00317 0.00313 0.00248 0.00258 0.00254 0.00033 0.00132 -0.00031 0.00068 -0.00049 -0.00057 -0.00122 -0.00130 -0.00086 -0.00094 0.00167 0.00157 0.00190 0.00181 0.00101 0.00092 -0.00022 -0.00016 -0.00014 -0.00008 -0.00042 -0.00037 -0.00040 -0.00048 -0.00042 -0.00046 -0.00084 -0.00060 -0.00097 -0.00078 -0.00054 -0.00091 2.66320 1.88213 2.37807 2.90134 2.95623 2.88599 2.88871 2.97182 2.80666 2.07129 2.78874 2.06579 2.08315 2.09074 2.09134 2.09092 2.08540 2.08937 2.58377 2.07861 2.87223 2.86875 2.09485 2.09484 2.08605 2.09406 2.09438 2.08135 1.89053 2.05641 2.09166 2.08588 2.01280 1.98353 2.16573 1.97275 2.09237 1.94416 2.02500 2.13702 2.01914 2.05925 2.04319 1.99114 1.95294 1.91448 1.93284 1.89435 1.88532 1.88203 1.92450 1.97015 1.92218 1.88180 1.88413 1.87835 2.21141 2.02514 2.04663 2.11152 1.94116 2.23043 2.10410 2.17864 2.00044 1.93857 1.93640 1.95457 1.85872 1.88566 1.88621 1.92661 1.92981 1.98140 1.85848 1.87918 1.88339 -0.00560 3.12338 -2.47751 0.13511 0.06469 2.67731 -0.03725 2.53516 -2.49920 0.07321 -0.60952 1.49388 -2.71404 0.62301 2.72641 -1.48150 3.09562 -1.08417 0.99110 -1.44958 0.65627 2.75608 -2.66545 -0.55960 1.54021 1.11603 -3.06130 -0.96149 2.31350 -0.16890 -0.13392 -2.61633 2.66138 -0.48051 -2.35400 0.78729 0.06293 -3.07897 2.43167 -0.72360 -2.65030 0.47761 -0.14897 2.97894 -3.13468 0.00727 0.00721 -3.13402 2.11299 -2.10631 0.00294 -1.02893 1.03496 -3.13898 2.13709 -2.09419 0.02536 -1.00416 1.04774 -3.11590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000020 0.006649 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.112870e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 9 22 9 4 5 6 7 5 8 13 9 14 15 16 17 18 19 20 10 21 11 12 23 24 25 26 27 28 1.4093 0.996 1.2585 1.5351 1.5647 1.5272 1.5287 1.5726 1.4853 1.0961 1.4757 1.0932 1.1024 1.1064 1.1067 1.1065 1.1035 1.1056 1.3673 1.0999 1.5199 1.5181 1.1086 1.1086 1.1039 1.1081 1.1083 1.1014 -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|-DE/DX = 0.0|-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 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 15 15 16 3 3 3 18 18 19 4 4 10 1 1 2 8 8 11 10 10 10 23 23 24 10 10 10 26 26 27 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 6 7 6 7 7 8 13 8 13 13 9 14 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 2 5 5 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 108.3126 117.8381 119.8509 119.5106 115.3006 113.6493 124.1176 113.0282 119.8997 111.3976 115.9868 122.4366 115.6631 118.001 117.0698 114.0993 111.8891 109.6927 110.7381 108.5359 108.0273 107.8398 110.262 112.8721 110.1321 107.8215 107.9576 107.6286 126.6891 116.0438 117.2671 120.9784 111.2284 127.7886 120.5461 124.8441 114.6098 111.0789 110.9484 111.9892 106.4906 108.0371 108.0728 110.3743 110.5701 113.5383 106.4777 107.6634 107.9196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 13 13 3 3 5 5 13 13 3 3 4 4 14 14 4 4 21 21 8 8 8 12 12 12 8 8 8 11 11 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279564 0.000000 3.225012 3.389623 0.000000 3.664555 2.938864 1.490424 0.000000 2.328471 2.395049 1.500578 1.491151 0.000000 3.416968 3.569393 1.491919 2.539834 2.579661 0.000000 4.181501 4.779389 1.492597 2.588227 2.556239 2.495849 0.000000 4.853854 4.135931 2.565087 1.475370 2.541314 3.811061 2.977156 0.000000 1.355527 1.222039 2.581713 2.544446 1.474225 2.972719 3.824805 3.772879 0.000000 6.112199 5.294444 3.445488 2.534202 3.798521 4.492810 3.580246 1.346874 5.019966 0.000000 7.304136 6.530926 4.782329 3.896772 4.985974 5.934668 4.649207 2.483887 6.247780 1.503365 0.000000 6.687797 5.773452 3.746788 3.086052 4.506681 4.344116 3.942706 2.514367 5.595905 1.502455 2.535829 0.000000 3.972146 2.660697 2.219453 1.085668 2.215908 2.700860 3.497135 2.149129 2.714948 2.918371 4.327564 3.130780 0.000000 2.655031 3.128359 2.217496 2.217325 1.086874 3.483542 2.704329 2.710702 2.152614 4.001863 4.934181 4.975699 3.102950 0.000000 3.348832 2.965595 2.170905 2.669932 2.792644 1.095504 3.459819 4.078460 2.731275 4.795369 6.284554 4.591951 2.410461 3.840862 0.000000 4.509459 4.527954 2.136335 3.071598 3.478978 1.095684 2.714534 4.111065 4.025736 4.474662 5.898932 3.995297 3.155948 4.328324 1.760488 0.000000 3.168374 3.941651 2.138637 3.409984 3.010465 1.095370 2.803566 4.672142 3.183257 5.438370 6.827890 5.364257 3.674183 3.764175 1.769288 1.771195 0.000000 5.154062 5.514889 2.139871 3.024942 3.428550 2.810505 1.095438 3.195710 4.689185 3.375612 4.407211 3.404871 3.785356 3.679765 3.778860 2.584454 3.263855 0.000000 4.467835 5.074498 2.171751 2.811613 2.690318 3.459004 1.095443 2.747776 4.094323 3.399744 4.191596 4.129415 3.860785 2.418334 4.320561 3.761215 3.768204 1.770949 0.000000 4.118651 5.186982 2.136571 3.480429 3.081108 2.707932 1.095762 4.028309 4.115359 4.674813 5.703551 4.973044 4.334563 3.156022 3.753320 2.967479 2.569675 1.770314 1.759329 0.000000 4.886185 4.318385 3.162696 2.173284 2.697508 4.548356 3.426399 1.089222 3.896719 2.084127 2.642653 3.478937 2.917409 2.456845 4.827974 4.992065 5.276839 3.840301 2.878934 4.381288 0.000000 0.980883 2.412091 4.090594 4.439457 3.204450 4.064524 5.121596 5.675039 1.947508 6.930281 8.142630 7.454570 4.571807 3.567343 3.796257 5.144765 3.754957 6.062172 5.445869 5.023039 5.709414 0.000000 7.883517 7.326607 5.145974 4.530210 5.568294 6.258296 4.715020 3.197482 6.924317 2.144106 1.094969 2.800908 5.051195 5.475533 6.750073 6.087379 7.094308 4.292809 4.245428 5.701157 3.404044 8.770640 0.000000 8.025873 6.985434 5.574256 4.530099 5.733154 6.616485 5.605354 3.197232 6.874570 2.144458 1.094854 2.801905 4.736464 5.770710 6.832836 6.538278 7.580234 5.319100 5.228266 6.681532 3.396123 8.806661 1.777546 0.000000 7.175036 6.509763 5.005762 4.094347 4.930150 6.312299 4.844154 2.620736 6.179104 2.170763 1.095089 3.488490 4.648184 4.662828 6.671619 6.440083 7.126404 4.814974 4.179276 5.847778 2.308178 8.013647 1.767896 1.768094 0.000000 7.451990 6.260632 4.685567 3.831690 5.308757 5.186216 5.014757 3.222113 6.269541 2.142593 2.798423 1.094910 3.636502 5.808559 5.261469 4.826369 6.247851 4.494010 5.176680 6.048569 4.102032 8.154951 3.163580 2.619324 3.801517 0.000000 7.295304 6.636083 4.164555 3.829378 5.127471 4.718495 3.993200 3.220594 6.320974 2.142075 2.799479 1.094979 4.035514 5.512689 5.151124 4.193782 5.646135 3.213468 4.180122 4.942507 4.106741 8.112791 2.619308 3.166979 3.801508 1.776713 0.000000 6.074049 5.154632 3.171121 2.676722 4.078618 3.465184 3.630173 2.679804 5.011242 2.175819 3.491994 1.093899 2.534501 4.748841 3.626806 3.061672 4.517893 3.141772 4.082096 4.579453 3.759554 6.785528 3.805310 3.805631 4.331484 1.765534 1.765078 0.000000 1.6445803 0.5084047 0.4656492 -9.89875 -9.89687 -9.88154 -9.88106 -9.88054 -9.88022 -9.87981 -1.03263 -0.94660 -0.82775 -0.73198 -0.67638 -0.64629 -0.62623 -0.62375 -0.60537 -0.52450 -0.50386 -0.47968 -0.43748 -0.43184 -0.41167 -0.40148 -0.39685 -0.39043 -0.38002 -0.36765 -0.35861 -0.35080 -0.34147 -0.33735 -0.32791 -0.32031 -0.31399 -0.30809 -0.29077 -0.27734 -0.25761 -0.25072 -0.22345 -0.19425 -0.03893 -0.00512 0.04044 0.07666 0.08844 0.09854 0.11383 0.11461 0.12018 0.12986 0.13357 0.13802 0.14577 0.16126 0.16701 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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 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 -18.80859 -18.75714 -10.02901 -9.91646 -9.90666 -9.89875 -9.89687 -9.88154 -9.88106 -9.88054 -9.88022 -9.87981 -1.03263 -0.94660 -0.82775 -0.73198 -0.67638 -0.64629 -0.62623 -0.62375 -0.60537 -0.52450 -0.50386 -0.47968 -0.43748 -0.43184 -0.41167 -0.40148 -0.39685 -0.39043 -0.38002 -0.36765 -0.35861 -0.35080 -0.34147 -0.33735 -0.32791 -0.32031 -0.31399 -0.30809 -0.29077 -0.27734 -0.25761 -0.25072 -0.22345 -0.19425 -0.03893 -0.00512 0.04044 0.07666 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85940 0.95327 0.86832 1.00335 1.23798 1.23459 0.18165 0.46571 0.45682 1.13248 0.85920 0.97473 0.83719 1.31529 1.03703 1.04887 0.44395 0.28750 0.27783 1.17420 0.81406 0.74376 0.37713 0.89508 0.84275 0.90256 0.06609 -0.09737 -0.09130 1.17412 0.81413 0.73521 0.52278 0.87359 0.90558 0.92811 0.07379 0.07706 0.20028 1.17407 0.81414 0.73316 0.52352 0.86985 0.93075 0.92603 0.07155 0.11547 0.18691 1.17418 0.81425 0.72653 0.70029 0.92112 0.92348 0.89965 0.21208 0.20838 0.18106 1.17419 0.81424 0.72675 0.70749 0.92113 0.91327 0.90634 0.20384 0.20046 0.20009 1.17437 0.81396 0.75093 0.50049 0.91272 0.83001 0.87904 0.02367 0.23386 0.23781 1.17456 0.81385 0.81027 0.20909 0.88109 0.79493 0.80117 0.12468 0.14965 0.14086 1.17443 0.81406 0.75557 0.35692 0.92468 0.79482 0.84602 -0.06876 0.08056 -0.09014 1.17419 0.81429 0.72738 0.71406 0.90668 0.92102 0.91570 0.19445 0.21591 0.21347 1.17417 0.81427 0.72524 0.72269 0.93616 0.91311 0.89952 0.25833 0.19970 0.17636 0.51580 0.18625 0.51449 0.20622 0.51535 0.25566 0.51389 0.26807 0.51342 0.26343 0.51378 0.26672 0.51504 0.25626 0.51421 0.26537 0.52225 0.25874 0.47995 0.14464 0.51304 0.26977 0.51267 0.26773 0.51507 0.25269 0.51248 0.26308 0.51268 0.26781 0.51632 0.23194 0.5488 -1.7392 0.7699 1.9795 -63.6858 -77.1687 -73.6127 1.6667 -1.8592 4.4818 7.8032 -5.6796 -2.1236 1.6667 -1.8592 4.4818 -66.9652 3.2371 2.7642 0.7608 7.5466 0.0038 -0.0125 5.5783 7.3388 -8.9869 -2004.5539 -646.7901 -389.9895 -53.3038 -20.8566 -2.9348 0.1264 -4.4526 -7.1462 -512.5511 -484.7575 -174.0804 17.2045 -18.8631 4.4926 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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322870 0.000000 3.752144 3.207933 0.000000 3.780888 3.061535 1.535092 0.000000 2.381101 2.457102 1.564651 1.572608 0.000000 4.302465 3.132601 1.527229 2.622694 2.671086 0.000000 4.696246 4.647322 1.528724 2.651350 2.613347 2.557832 0.000000 4.760254 4.399437 2.668440 1.485342 2.647284 3.930151 3.131724 0.000000 1.409280 1.258515 2.665055 2.613365 1.475658 3.109929 3.908117 3.828706 0.000000 5.723276 5.159778 3.911023 2.550029 3.833018 4.985908 4.432604 1.367317 4.786500 0.000000 6.901502 6.608091 5.141241 3.926103 5.067395 6.322823 5.323946 2.508397 6.119467 1.519902 0.000000 6.092895 5.060972 4.579726 3.122627 4.464868 5.310138 5.440566 2.558541 5.043667 1.518108 2.556658 0.000000 4.005090 2.659887 2.207783 1.096081 2.220864 2.703337 3.548552 2.198714 2.684638 2.785548 4.294304 2.777609 0.000000 2.458711 3.346145 2.263779 2.287537 1.093182 3.560195 2.721839 2.834415 2.165638 4.052919 5.041024 4.939974 3.132012 0.000000 4.066798 2.383976 2.191567 2.768099 2.824080 1.102373 3.518336 4.202978 2.779076 5.092741 6.542920 5.124913 2.439826 3.864516 0.000000 5.378501 4.067569 2.166850 3.091334 3.559092 1.106369 2.828805 4.175146 4.138731 5.094675 6.358158 5.373039 3.101735 4.405107 1.792963 0.000000 4.374081 3.535954 2.180394 3.524161 3.148143 1.106678 2.802438 4.811349 3.429516 5.964850 7.254424 6.373270 3.713642 3.876169 1.787471 1.788572 0.000000 5.713330 5.372053 2.175515 3.112206 3.514548 2.850561 1.106475 3.387349 4.794492 4.515914 5.302773 5.494576 3.885863 3.728792 3.863461 2.674116 3.198764 0.000000 4.749038 5.086744 2.205945 2.839664 2.738510 3.526119 1.103539 2.868861 4.161552 4.162186 4.824128 5.386594 3.893936 2.439854 4.374774 3.856507 3.806088 1.785914 0.000000 4.773975 4.938351 2.173229 3.543307 3.102488 2.781816 1.105636 4.178963 4.176461 5.506450 6.396195 6.481223 4.368359 3.126097 3.790704 3.148007 2.569623 1.789155 1.783042 0.000000 5.013124 5.069822 2.892851 2.202434 2.917281 4.324465 2.815180 1.099926 4.284103 2.111263 2.664385 3.527661 3.144217 2.733927 4.809078 4.573914 5.045700 3.099961 2.208450 3.822434 0.000000 0.995992 2.373760 4.526128 4.519552 3.237118 4.839746 5.576263 5.567925 1.964718 6.432357 7.658171 6.617069 4.547453 3.440512 4.418088 5.920796 4.864490 6.563757 5.707540 5.611550 5.919231 0.000000 7.836650 7.322853 5.732377 4.582537 5.884497 6.772490 5.867223 3.247313 6.945165 2.179680 1.108571 2.829793 4.835080 5.959958 7.004942 6.633613 7.746551 5.646772 5.469562 6.960758 3.448465 8.577400 0.000000 7.132896 6.960127 5.909486 4.582117 5.583226 7.111349 6.198268 3.243452 6.480810 2.178024 1.108556 2.830774 4.861132 5.491612 7.224400 7.243298 8.041189 6.291151 5.639047 7.242608 3.439850 7.827147 1.776372 0.000000 6.937981 6.933322 5.106830 4.116846 5.065917 6.419526 4.990771 2.632654 6.270695 2.187489 1.103886 3.515626 4.727760 4.842077 6.797989 6.479985 7.247562 4.982627 4.318499 6.009986 2.312540 7.779420 1.790338 1.790730 0.000000 6.348526 5.480020 5.422759 3.902612 5.039985 6.209300 6.309535 3.286452 5.460932 2.168872 2.807353 1.108141 3.555449 5.410916 5.939394 6.374666 7.242565 6.462604 6.148873 7.329770 4.167174 6.799511 3.163105 2.628082 3.823230 0.000000 7.099163 5.897357 5.197635 3.874305 5.341789 5.781559 5.958858 3.275368 5.971189 2.171483 2.830012 1.108313 3.486135 5.860497 5.631450 5.637462 6.876933 5.813846 5.973414 7.023419 4.163966 7.618957 2.651881 3.200090 3.838949 1.775683 0.000000 5.504984 4.167874 4.130040 2.731962 4.006343 4.631037 5.237494 2.741616 4.354169 2.202986 3.525817 1.101374 2.046329 4.680941 4.272270 4.759738 5.695005 5.365541 5.366242 6.199120 3.829649 5.934475 3.853553 3.841165 4.372969 1.783717 1.786768 0.000000 1.1871797 0.5250598 0.4532525 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5142 LenP2D= 17500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.97D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -539.991047109062 -540.034655928375 -0.043608819313 -540.249792639810 -0.215136711436 -539.411339874035 0.838452765775 -540.260274063136 -0.848934189101 -540.352216714617 -0.091942651480 -540.353928078030 -0.001711363414 -540.354058570032 -0.000130492002 -540.354086072583 -0.000027502551 -540.354091169492 -0.000005096909 -540.354057061162 0.000034108330 -540.354057376919 -0.000000315757 -540.354057315120 0.000000061799 -540.354057465924 -0.000000150804 -540.354057484398 -0.000000018474 -540.354057484756 -0.000000000358 -540.354057484838 -0.000000000082 -540.354057484848 -0.000000000010 -540.354057485 18 5.386100970236e+02 -2.710749360198e+03 9.064068384094e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15912620e-01 -6.84245904e-01 3.02884159e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020921547 -0.017486983 0.019110861 -0.011792209 0.031497940 -0.037434785 -0.003708759 -0.026703155 -0.004157491 0.030632327 0.020914802 -0.007009122 -0.016418517 0.017275330 0.010343125 -0.009254140 -0.008622948 -0.009868004 0.005160751 -0.008324028 0.010006232 -0.000049141 0.009468028 0.009457807 0.025056498 -0.012048193 0.017779128 0.004692402 -0.001265290 -0.002559738 -0.002269978 0.001784815 0.001939467 -0.005118516 -0.000679943 -0.001293503 -0.006415893 0.000379024 -0.007357500 0.000079735 -0.001063685 0.006320570 -0.002512451 0.004665458 -0.003615762 0.004294297 -0.004752210 -0.002907793 -0.005957091 -0.005335462 0.001064023 0.006072649 -0.003918613 -0.002044352 0.003390591 0.003511507 0.002762852 -0.004764931 -0.005444134 0.001715448 0.000491979 0.004524296 0.007539045 -0.010551880 0.005410846 -0.004589014 0.007367632 -0.005149379 0.001471404 0.007494184 0.003464148 -0.003745845 -0.002387164 0.003033525 0.004470443 0.006551738 0.002323723 -0.005350615 0.006554181 -0.006124649 -0.000048597 -0.005716747 -0.001334768 -0.001998285 0.037434785 0.010549211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.375872027197 -540.375896165814 -0.000024138618 -540.375896155114 0.000000010700 -540.375896210264 -0.000000055150 -540.375896214208 -0.000000003944 -540.375896216091 -0.000000001883 -540.375896216174 -0.000000000082 -540.375896216204 -0.000000000030 -540.375896216201 0.000000000003 -540.375896216 9 5.376371915152e+02 -2.667984550050e+03 8.856220051596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 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 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 -18.801728 -18.755859 -10.029813 -9.933386 -9.920290 -9.917545 -9.910715 -9.895571 -9.892845 -9.888733 -9.888530 -9.882397 -1.005302 -0.924378 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1.341013 1.424052 1.331248 1.368709 1.503469 1.485788 1.802516 2.186876 1.974637 2.014265 1.709737 2.290082 2.311223 1.734776 1.765030 2.432146 1.858134 1.979208 2.252551 2.373461 2.602311 1.923003 2.235802 2.238348 1.845798 2.265918 2.268572 2.542733 1.891513 1.925583 2.537878 2.366999 2.644691 2.685151 2.650542 2.918246 3.043623 3.065393 2.953056 3.134050 2.840689 2.958129 2.771815 2.882127 2.812828 2.777523 2.859038 2.657514 2.648657 2.562132 2.620330 2.755517 2.723236 2.630559 2.749896 2.652362 2.695741 2.793886 2.652932 2.862489 2.841686 4.802542 5.248815 57.417872 57.405045 57.415468 57.392344 57.397731 57.387920 57.397668 57.387350 57.379379 57.396008 105.855472 105.840556 5.376371915152D+02 PT2389.600S 2017-04-22T22:39:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 -0.393380 -0.214079 0.373048 -0.304649 -0.345455 -0.761018 -0.767800 -0.356868 0.099844 0.411843 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2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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0.24184 0.80670 0.76426 0.85540 0.13294 0.13975 0.08654 1.17447 0.81406 0.75557 0.38588 0.89076 0.77435 0.87484 -0.03066 0.16630 -0.16963 1.17423 0.81430 0.72521 0.72823 0.89388 0.91804 0.90845 0.18500 0.22708 0.21627 1.17421 0.81430 0.72371 0.72998 0.93091 0.91701 0.87961 0.24626 0.21716 0.16017 0.51403 0.22612 0.51114 0.22361 0.50663 0.23083 0.50896 0.27811 0.50914 0.28161 0.50814 0.26966 0.51330 0.27402 0.50947 0.26732 0.51673 0.28572 0.47440 0.15136 0.50738 0.27505 0.50731 0.27375 0.51182 0.26054 0.50699 0.27097 0.50702 0.27238 0.51368 0.24972 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.426688 -0.270518 0.309006 -0.272390 -0.333440 -0.743399 -0.734205 -0.266991 0.175436 0.364054 -0.790679 -0.793301 0.259842 0.265252 0.262545 0.212933 0.209253 0.222200 0.212679 0.223220 0.197545 0.374240 0.217571 0.218944 0.227643 0.222046 0.220600 0.236602 0.00000 5.12968801e-01 -1.71798688e-01 4.73562230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3038 -0.4367 1.2037 1.8274 -67.9156 -70.5239 -76.6140 -0.0415 -2.3061 -1.8002 3.7689 1.1606 -4.9295 -0.0415 -2.3061 -1.8002 -42.8930 32.5840 27.4937 -24.3827 30.6131 1.2008 4.9835 4.6583 0.2780 3.6754 -2062.8837 -792.6873 -552.2350 -177.5832 -31.1306 -136.7428 61.0920 -49.4071 82.5941 -451.7579 -494.7531 -234.1677 3.3768 -2.8844 -27.9628 0 -540.3758962 4.23E-9 3.947E-5 2.80208,0.8628609,-3.664941,-0.03084,-1.7145052,-1.3384164 C01 [X(C10H16O2)] 0.5129688 -0.1717987 0.4735622 @ -0.000009338 0.000031541 0.000021608 0.000008746 0.000009606 0.000135158 -0.000055523 -0.000001379 0.000175323 0.000054298 0.000064608 -0.000069655 0.000033680 -0.000099953 -0.000031669 0.000018416 0.000056587 -0.000003634 -0.000000338 0.000027643 -0.000100575 -0.000010151 -0.000006300 -0.000039014 0.000010696 -0.000012001 -0.000167948 0.000017612 -0.000028964 0.000046885 0.000023365 0.000003049 -0.000000831 0.000000313 0.000004867 0.000005577 -0.000026948 0.000011396 -0.000005715 0.000008870 0.000010545 -0.000010610 -0.000011395 0.000001954 -0.000002917 -0.000010286 -0.000000360 -0.000010960 -0.000006109 -0.000008391 -0.000009583 0.000004352 0.000001762 0.000008551 -0.000012143 -0.000005838 0.000016477 -0.000000419 -0.000020142 -0.000002150 -0.000003455 -0.000009517 0.000011080 0.000003388 0.000006150 0.000017836 -0.000015393 -0.000009657 -0.000002842 0.000001519 -0.000011252 0.000005660 0.000000051 -0.000008110 0.000002601 0.000001015 0.000002619 -0.000000267 -0.000011606 0.000002144 0.000003851 -0.000013215 -0.000012608 0.000007765 152.1058 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000016747 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18561.inp" -scrdir="/scratch/" chk=000016747-Freq.chk nprocshared=8 mem=21GB #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 000016747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000217 0.000066 0.038415 0.014583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.085676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.3494151325 152 352 152 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322870 0.000000 3.752144 3.207933 0.000000 3.780888 3.061536 1.535092 0.000000 2.381101 2.457102 1.564651 1.572608 0.000000 4.302465 3.132602 1.527229 2.622695 2.671086 0.000000 4.696247 4.647323 1.528725 2.651350 2.613348 2.557833 0.000000 4.760255 4.399438 2.668440 1.485341 2.647284 3.930151 3.131723 0.000000 1.409280 1.258515 2.665056 2.613365 1.475658 3.109930 3.908118 3.828706 0.000000 5.723277 5.159779 3.911022 2.550028 3.833018 4.985909 4.432603 1.367317 4.786500 0.000000 6.901503 6.608092 5.141242 3.926104 5.067395 6.322824 5.323946 2.508398 6.119467 1.519902 0.000000 6.092895 5.060972 4.579726 3.122626 4.464867 5.310138 5.440565 2.558541 5.043667 1.518108 2.556658 0.000000 4.005091 2.659888 2.207783 1.096081 2.220864 2.703338 3.548552 2.198714 2.684639 2.785547 4.294304 2.777609 0.000000 2.458711 3.346145 2.263780 2.287538 1.093183 3.560196 2.721839 2.834415 2.165638 4.052920 5.041025 4.939973 3.132013 0.000000 4.066799 2.383976 2.191567 2.768099 2.824080 1.102373 3.518336 4.202978 2.779077 5.092741 6.542920 5.124913 2.439826 3.864516 0.000000 5.378501 4.067569 2.166849 3.091334 3.559092 1.106368 2.828805 4.175145 4.138730 5.094675 6.358158 5.373039 3.101734 4.405107 1.792962 0.000000 4.374081 3.535954 2.180394 3.524161 3.148143 1.106678 2.802438 4.811348 3.429516 5.964849 7.254424 6.373269 3.713643 3.876169 1.787471 1.788572 0.000000 5.713330 5.372054 2.175515 3.112206 3.514549 2.850562 1.106475 3.387349 4.794493 4.515914 5.302774 5.494577 3.885863 3.728793 3.863461 2.674117 3.198764 0.000000 4.749038 5.086745 2.205945 2.839664 2.738511 3.526120 1.103539 2.868861 4.161553 4.162186 4.824128 5.386594 3.893937 2.439855 4.374774 3.856506 3.806087 1.785913 0.000000 4.773975 4.938352 2.173229 3.543308 3.102489 2.781817 1.105636 4.178963 4.176462 5.506450 6.396196 6.481223 4.368360 3.126097 3.790705 3.148007 2.569623 1.789154 1.783042 0.000000 5.013124 5.069822 2.892851 2.202433 2.917281 4.324465 2.815180 1.099926 4.284103 2.111263 2.664386 3.527661 3.144217 2.733927 4.809078 4.573913 5.045699 3.099960 2.208450 3.822433 0.000000 0.995992 2.373759 4.526128 4.519552 3.237117 4.839746 5.576263 5.567924 1.964717 6.432357 7.658171 6.617069 4.547453 3.440512 4.418088 5.920795 4.864489 6.563756 5.707540 5.611551 5.919231 0.000000 7.836651 7.322854 5.732377 4.582537 5.884497 6.772491 5.867223 3.247314 6.945165 2.179680 1.108571 2.829793 4.835080 5.959958 7.004943 6.633613 7.746550 5.646773 5.469562 6.960759 3.448466 8.577400 0.000000 7.132896 6.960127 5.909486 4.582117 5.583226 7.111350 6.198267 3.243452 6.480810 2.178024 1.108555 2.830773 4.861132 5.491611 7.224400 7.243297 8.041188 6.291151 5.639047 7.242608 3.439850 7.827146 1.776373 0.000000 6.937981 6.933322 5.106830 4.116846 5.065917 6.419527 4.990771 2.632654 6.270695 2.187489 1.103886 3.515626 4.727759 4.842077 6.797989 6.479985 7.247562 4.982627 4.318499 6.009986 2.312540 7.779420 1.790338 1.790730 0.000000 6.348526 5.480020 5.422759 3.902612 5.039985 6.209300 6.309536 3.286453 5.460932 2.168872 2.807352 1.108141 3.555448 5.410917 5.939394 6.374666 7.242566 6.462605 6.148873 7.329771 4.167174 6.799511 3.163105 2.628081 3.823230 0.000000 7.099164 5.897358 5.197635 3.874305 5.341790 5.781560 5.958858 3.275368 5.971189 2.171483 2.830011 1.108314 3.486135 5.860497 5.631450 5.637462 6.876933 5.813847 5.973413 7.023419 4.163966 7.618956 2.651880 3.200090 3.838949 1.775684 0.000000 5.504985 4.167874 4.130040 2.731962 4.006343 4.631038 5.237495 2.741617 4.354169 2.202987 3.525817 1.101374 2.046329 4.680941 4.272271 4.759738 5.695005 5.365542 5.366243 6.199121 3.829649 5.934475 3.853553 3.841165 4.372969 1.783717 1.786768 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1871796 0.5250598 0.4532524 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= 5460 NPrTT= 27328 LenC2= 5142 LenP2D= 17500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.97D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.041734298108 -540.059124419577 -0.017390121469 -540.251566744008 -0.192442324431 -539.405796346534 0.845770397473 -540.291950828306 -0.886154481771 -540.374842827658 -0.082891999352 -540.375468846900 -0.000626019242 -540.375703954470 -0.000235107569 -540.375721413812 -0.000017459342 -540.375722581370 -0.000001167558 -540.375877405135 -0.000154823765 -540.375877640745 -0.000000235610 -540.375877590930 0.000000049816 -540.375877714174 -0.000000123244 -540.375877729762 -0.000000015589 -540.375877730474 -0.000000000711 -540.375877730534 -0.000000000061 -540.375877730559 -0.000000000025 -540.375877731 18 5.376373570073e+02 -2.667984703240e+03 8.856220533699e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 2818572288 MDV= 2750870981 LenX= 2750870981 LenY= 2750847436 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 2.35D+02 9.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 4.67D+01 2.14D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 9.86D-02 4.68D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 3.17D-05 5.64D-04. 41 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 3.26D-09 6.36D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 1.45D-13 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 380 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.747 -2.577 110.738 3.284 -3.115 99.273 242.709 -7.452 177.706 15.788 -12.235 183.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT839.800S 2017-04-22T22:41:21.000+02:00 -18.80173 -18.75587 -10.02982 -9.93337 -9.92029 -9.91754 -9.91072 -9.89557 -9.89283 -9.88873 -9.88853 -9.88239 -1.00531 -0.92438 -0.80553 -0.73067 -0.67089 -0.64219 -0.62467 -0.62225 -0.59906 -0.51748 -0.48973 -0.47937 -0.43989 -0.42128 -0.40833 -0.40138 -0.39419 -0.38297 -0.37701 -0.36417 -0.35326 -0.34842 -0.33839 -0.33751 -0.32905 -0.32512 -0.32016 -0.30992 -0.28836 -0.28222 -0.26537 -0.24663 -0.22539 -0.19404 -0.05109 -0.00686 0.04617 0.08126 0.08571 0.09464 0.10103 0.10794 0.11635 0.12618 0.12832 0.12888 0.14260 0.14619 0.15083 0.16176 0.17384 0.18326 0.18843 0.19139 0.19590 0.20487 0.20801 0.21309 0.22817 0.23055 0.23696 0.24239 0.24865 0.25731 0.28051 0.28580 0.29241 0.30167 0.32946 0.33159 0.33586 0.35582 0.36447 0.36868 0.37624 0.37755 0.39726 0.40498 0.41666 0.42793 0.43868 0.44746 0.45826 0.48625 0.49961 0.50398 0.52549 0.53621 0.53931 0.55183 0.59399 0.62620 0.64128 0.65233 0.67425 0.70244 0.74859 0.75476 0.79487 0.82799 0.85597 0.86849 0.88431 0.90757 0.94203 0.96753 0.98035 0.99036 1.01438 1.03524 1.04627 1.05811 1.08573 1.09096 1.11597 1.12973 1.14691 1.16603 1.17785 1.19584 1.21810 1.28555 1.31940 1.32391 1.37341 1.42527 1.56803 1.74747 22.34009 22.43537 22.52343 22.60240 22.62896 22.64136 22.65311 22.65915 22.67121 22.76786 41.45584 41.56068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.426697 -0.270513 0.309387 -0.272318 -0.333456 -0.743563 -0.734214 -0.266974 0.175365 0.364043 -0.790605 -0.793296 0.259765 0.265205 0.262558 0.212935 0.209253 0.222171 0.212650 0.223199 0.197542 0.374237 0.217550 0.218918 0.227629 0.222031 0.220617 0.236580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.052460 -0.270513 0.309387 -0.012553 -0.068251 -0.058817 -0.076194 -0.069433 0.175365 0.364043 -0.126508 -0.114068 0.00000 5.02145903e-01 4.08224295e-01 -3.12787887e-01 1.53747426e+02 -2.57678467e+00 1.10737821e+02 3.28447921e+00 -3.11501605e+00 9.92733074e+01 -11.9196 -7.0354 -0.0009 -0.0008 -0.0004 9.7101 29.4650 60.1576 79.9345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8781 60.1364 79.9222 105.8688 117.2923 139.5151 171.3482 172.5378 184.1124 228.5609 252.9502 280.8023 302.1003 335.4566 362.4257 413.8453 420.3672 460.7922 497.8443 501.5992 583.5039 605.2206 644.3052 731.0320 809.7908 819.7181 861.1422 881.0837 931.5987 949.8918 960.8004 974.2260 991.2000 1008.3329 1028.6228 1047.8766 1069.0446 1078.4293 1084.4092 1124.1152 1162.3051 1190.7858 1230.1548 1250.3237 1302.3991 1328.1392 1374.6336 1389.9071 1391.9606 1401.7910 1403.6951 1423.2108 1454.9459 1462.9582 1466.5073 1470.8269 1472.5662 1476.7876 1484.8666 1490.6535 1638.9444 1685.3232 2957.0314 2966.1614 2974.6678 2979.5660 3027.7016 3033.2848 3058.6917 3066.8514 3077.9489 3083.1644 3091.3269 3097.0457 3098.5556 3123.5272 3155.9950 3510.6803 3.1676 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