Gaussian 09 GINC-KIMIK2073 CBGUSER 000231970 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:11,10,7,8,6,9,5,4,3,1,2/E:(3,4)(10,11)/CRV:6.3,8.1/rA:23OOOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s4s6;s3;s10;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30600.inp" -scrdir="/scratch/" chk=000231970.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 5 7 5 8 9 10 9 6 12 9 13 14 8 15 16 17 18 11 19 20 21 22 23 1.4312 1.4562 1.43 1.4538 1.3753 1.4633 1.2098 1.5391 1.1077 1.4996 1.1146 1.1158 1.5356 1.1005 1.1038 1.106 1.0996 1.5142 1.1055 1.1043 1.0964 1.1006 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 1 1 1 2 2 6 5 5 5 9 9 13 1 1 1 8 8 15 2 2 2 7 7 17 3 3 4 3 3 3 11 11 19 10 10 10 21 21 22 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 10 2 6 12 6 12 12 9 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 4 6 6 11 19 20 19 20 20 21 22 23 22 23 23 109.1008 108.4904 118.3801 106.249 112.4247 107.315 111.1904 106.8738 112.4146 115.3687 109.2086 108.1879 109.53 108.2554 105.8562 105.1656 104.7111 106.606 114.7185 113.3535 111.3488 104.5777 107.2982 104.4719 112.8947 115.0754 111.5855 121.8819 107.7312 130.3609 109.9336 100.7371 108.482 113.3394 112.7169 110.8863 111.4691 111.1576 111.6117 107.4308 107.7444 107.2079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 5 5 5 10 10 9 9 9 1 1 1 2 2 2 12 12 12 5 5 13 13 14 14 1 1 1 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 7 7 7 5 5 5 8 8 8 9 9 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 2 6 12 8 15 16 1 6 12 7 17 18 4 6 11 19 20 9 13 14 9 13 14 9 13 14 3 4 3 4 3 4 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 23 21.7555 -100.0867 135.8069 -8.9212 -130.1929 111.7037 -26.485 96.1405 -140.8383 20.4708 -99.6626 141.7615 0.3614 -177.9631 77.1709 -162.9809 -46.4948 36.128 -87.72 157.5075 -82.8608 153.2912 38.5186 157.3598 33.5118 -81.2608 -131.5866 50.2807 -7.9076 173.9597 107.0705 -71.0623 -6.9251 109.3918 -120.9276 107.5578 -136.1252 -6.4446 -123.0006 -6.6837 122.9969 171.697 -68.4772 51.162 59.8383 179.6642 -60.6967 -67.1452 52.6807 172.3198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3895 LenP2D= 13598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.98D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00298 0.00459 0.00637 0.00703 0.00816 0.02104 0.03763 0.04210 0.04464 0.04847 0.04971 0.05214 0.05241 0.05513 0.05554 0.05649 0.05814 0.06334 0.08246 0.09829 0.10056 0.10343 0.11032 0.11279 0.11678 0.11783 0.13299 0.13779 0.15598 0.15952 0.16038 0.17571 0.20619 0.22125 0.22984 0.24192 0.24886 0.26585 0.28775 0.29772 0.30953 0.31749 0.32203 0.32625 0.32850 0.32948 0.33041 0.33170 0.33357 0.33483 0.33640 0.33715 0.33987 0.34143 0.34490 0.35238 0.35812 0.36753 0.38064 0.46580 0.51293 0.88789 RFO step: Lambda=-1.38958994D-08. 1 2 0.00049878 0.00000016 0.00000040 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.77634 2.80190 2.78454 2.80969 2.64477 2.82829 2.36352 2.90022 2.09711 2.87414 2.08551 2.09212 2.91149 2.09399 2.08072 2.08343 2.08180 2.89372 2.08182 2.08648 2.08993 2.08423 2.08573 1.86199 1.87117 2.03453 1.87906 1.91179 1.92683 1.98775 1.84852 1.90888 2.01412 1.91100 1.88321 1.89246 1.89111 1.86651 1.80238 1.91930 1.86492 1.95327 1.98916 1.92797 1.79323 1.90962 1.86794 1.95113 1.98342 1.94894 2.14714 1.90378 2.23209 1.93263 1.80681 1.89332 1.95718 1.94428 1.92413 1.91520 1.93390 1.93576 1.88759 1.88835 1.90182 -0.23561 -2.40560 1.77457 0.52608 -1.56101 2.62923 -0.16598 1.95740 -2.22737 0.48045 -1.59472 2.57397 0.03323 -3.09016 1.49409 -2.68840 -0.64455 0.90552 -1.23492 3.02277 -1.19963 2.94312 0.91763 3.01942 0.87898 -1.14651 -2.68004 0.48090 -0.52976 2.63118 1.49017 -1.63208 -0.61364 1.43225 -2.62527 1.44990 -2.78739 -0.56172 -2.62983 -0.58394 1.64172 3.06088 -1.13904 0.97551 1.05234 3.13560 -1.03302 -1.11362 0.96964 3.08419 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00002 -0.00013 0.00002 0.00008 -0.00011 -0.00005 0.00002 -0.00001 -0.00007 0.00001 -0.00002 -0.00005 -0.00001 0.00002 -0.00003 -0.00001 0.00005 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00005 0.00005 -0.00003 -0.00017 0.00001 0.00012 0.00001 0.00007 -0.00005 -0.00003 0.00007 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00006 -0.00005 -0.00008 0.00013 0.00012 -0.00003 0.00002 -0.00008 -0.00006 0.00003 -0.00006 0.00002 -0.00004 0.00006 -0.00004 0.00005 0.00018 0.00016 0.00018 -0.00017 -0.00022 -0.00022 -0.00011 -0.00027 -0.00011 0.00001 0.00004 -0.00004 0.00007 0.00001 -0.00045 -0.00050 -0.00047 0.00010 0.00013 0.00013 0.00018 0.00021 0.00021 0.00004 0.00007 0.00008 -0.00037 -0.00044 -0.00043 -0.00050 -0.00044 -0.00051 0.00011 0.00010 0.00012 0.00015 0.00014 0.00015 0.00016 0.00015 0.00016 -0.00054 -0.00049 -0.00043 -0.00053 -0.00048 -0.00042 -0.00046 -0.00042 -0.00036 0.00002 0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00008 -0.00002 -0.00001 0.00008 0.00000 -0.00002 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00006 -0.00002 0.00004 -0.00002 -0.00005 -0.00004 0.00011 0.00002 0.00007 -0.00012 -0.00015 -0.00012 -0.00007 0.00006 -0.00008 -0.00010 -0.00010 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00010 -0.00008 -0.00007 0.00017 0.00030 0.00012 0.00025 0.00015 0.00028 0.00008 0.00008 0.00013 0.00011 0.00011 0.00016 0.00008 0.00008 0.00013 -0.00012 -0.00010 -0.00013 -0.00012 -0.00010 -0.00013 -0.00009 -0.00008 -0.00010 0.00014 -0.00001 -0.00018 0.00001 0.00007 -0.00010 -0.00004 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00008 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00009 0.00007 0.00000 -0.00025 -0.00001 0.00011 0.00009 0.00007 -0.00007 -0.00007 0.00008 0.00004 0.00004 -0.00001 0.00006 0.00002 -0.00005 0.00004 -0.00006 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00007 -0.00007 -0.00003 0.00009 0.00013 -0.00002 0.00004 -0.00011 -0.00005 0.00002 -0.00003 0.00000 -0.00005 0.00007 -0.00004 0.00005 0.00012 0.00014 0.00022 -0.00019 -0.00027 -0.00025 0.00000 -0.00025 -0.00003 -0.00011 -0.00010 -0.00016 0.00001 0.00006 -0.00053 -0.00060 -0.00057 0.00007 0.00012 0.00013 0.00018 0.00023 0.00024 -0.00005 0.00000 0.00001 -0.00021 -0.00014 -0.00032 -0.00025 -0.00029 -0.00022 0.00019 0.00018 0.00024 0.00026 0.00025 0.00031 0.00024 0.00023 0.00029 -0.00066 -0.00059 -0.00056 -0.00065 -0.00058 -0.00055 -0.00056 -0.00049 -0.00046 2.77648 2.80190 2.78436 2.80970 2.64484 2.82818 2.36348 2.90024 2.09711 2.87410 2.08550 2.09211 2.91148 2.09398 2.08073 2.08341 2.08179 2.89381 2.08181 2.08649 2.08994 2.08420 2.08572 1.86198 1.87125 2.03460 1.87905 1.91154 1.92682 1.98787 1.84861 1.90895 2.01405 1.91092 1.88329 1.89250 1.89115 1.86650 1.80244 1.91932 1.86487 1.95330 1.98910 1.92797 1.79323 1.90961 1.86790 1.95112 1.98339 1.94901 2.14708 1.90376 2.23218 1.93276 1.80678 1.89335 1.95707 1.94422 1.92415 1.91516 1.93389 1.93571 1.88766 1.88832 1.90187 -0.23549 -2.40545 1.77479 0.52589 -1.56128 2.62898 -0.16598 1.95715 -2.22740 0.48033 -1.59482 2.57381 0.03323 -3.09009 1.49356 -2.68900 -0.64512 0.90559 -1.23480 3.02290 -1.19944 2.94335 0.91787 3.01937 0.87898 -1.14650 -2.68024 0.48076 -0.53008 2.63093 1.48988 -1.63230 -0.61345 1.43243 -2.62503 1.45017 -2.78714 -0.56141 -2.62959 -0.58371 1.64202 3.06022 -1.13964 0.97495 1.05170 3.13502 -1.03357 -1.11418 0.96914 3.08373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.002355 0.000499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.042123e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 5 7 5 8 9 10 9 6 12 9 13 14 8 15 16 17 18 11 19 20 21 22 23 1.4692 1.4827 1.4735 1.4868 1.3996 1.4967 1.2507 1.5347 1.1097 1.5209 1.1036 1.1071 1.5407 1.1081 1.1011 1.1025 1.1016 1.5313 1.1016 1.1041 1.1059 1.1029 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 1 1 1 2 2 6 5 5 5 9 9 13 1 1 1 8 8 15 2 2 2 7 7 17 3 3 4 3 3 3 11 11 19 10 10 10 21 21 22 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 10 2 6 12 6 12 12 9 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 4 6 6 11 19 20 19 20 20 21 22 23 22 23 23 106.6842 107.2099 116.57 107.6619 109.5373 110.399 113.89 105.9121 109.3707 115.4004 109.4921 107.9 108.4299 108.3529 106.943 103.269 109.9679 106.852 111.9139 113.9705 110.4646 102.7443 109.4134 107.0248 111.7916 113.6418 111.666 123.0223 109.0788 127.8894 110.7317 103.5223 108.479 112.1379 111.3989 110.2444 109.7328 110.8041 110.9106 108.151 108.1945 108.9661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 8 8 8 5 5 5 10 10 9 9 9 1 1 1 2 2 2 12 12 12 5 5 13 13 14 14 1 1 1 15 15 15 16 16 16 3 3 3 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 5 5 5 7 7 7 5 5 5 8 8 8 9 9 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 2 6 12 8 15 16 1 6 12 7 17 18 4 6 11 19 20 9 13 14 9 13 14 9 13 14 3 4 3 4 3 4 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 -13.4997 -137.8305 101.6754 30.1419 -89.4393 150.6441 -9.5098 112.1505 -127.6187 27.5276 -91.3709 147.4776 1.9037 -177.0529 85.6053 -154.0341 -36.93 51.8822 -70.7559 173.1919 -68.7335 168.6285 52.5763 173.0002 50.3621 -65.6901 -153.5547 27.5538 -30.353 150.7555 85.3805 -93.511 -35.1591 82.0621 -150.4169 83.0733 -159.7055 -32.1845 -150.6783 -33.4571 94.0639 175.3756 -65.2624 55.8928 60.2948 179.6568 -59.188 -63.806 55.556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.0725 AuxInfo=1/0/N:11,10,7,8,6,9,5,4,3,1,2/E:(3,4)(10,11)/CRV:6.3,8.1/rA:23OOOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s4s6;s3;s10;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.13234 0.85939 0.94468 0.89340 1.36012 1.10103 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0.23522 0.51063 0.25983 1.7939 -0.2363 -0.4221 1.8580 -59.4900 -68.2405 -62.7305 -0.7044 3.0166 3.1441 3.9970 -4.7535 0.7565 -0.7044 3.0166 3.1441 31.0895 58.2189 -4.6167 13.4812 4.1423 -20.0909 -13.9621 19.0405 -10.2100 -0.2459 -1841.6732 -327.1510 -372.3780 29.7711 3.6510 28.2350 8.0685 -35.3403 -2.6657 -381.0414 -367.3844 -113.1267 3.0194 6.3247 14.4052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,10,7,8,6,9,5,4,3,1,2/E:(3,4)(10,11)/CRV:6.3,8.1/rA:23OOOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s4s6;s3;s10;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375578 0.000000 3.998651 4.519832 0.000000 3.135271 3.139072 2.330431 0.000000 1.469178 1.473516 3.729261 3.026013 0.000000 2.453971 2.521574 2.379816 2.492793 1.534729 0.000000 1.482703 2.365387 5.091567 3.588804 2.368056 3.599055 0.000000 2.370818 1.486826 4.988089 3.102529 2.382926 3.451829 1.540692 0.000000 2.937729 3.179607 1.399552 1.250718 2.582847 1.520929 3.859667 3.603446 0.000000 5.074269 5.603248 1.496665 2.766112 5.005225 3.779692 5.968534 5.804838 2.464264 0.000000 6.108710 6.092290 2.491475 3.346611 5.769177 4.485834 6.875259 6.390036 3.231714 1.531293 0.000000 2.127580 2.073504 4.493226 4.105227 1.109744 2.171802 2.983794 3.150334 3.516817 5.876352 6.633924 0.000000 2.789724 3.448820 2.423211 3.291312 2.168792 1.103606 4.169966 4.342894 2.143006 3.904866 4.794151 2.438532 0.000000 3.394595 2.703604 2.836307 3.026982 2.150705 1.107104 4.369345 3.909543 2.144592 4.186081 4.544600 2.515801 1.776441 0.000000 2.132699 2.830007 6.030122 4.652111 2.871971 4.301285 1.108092 2.208148 4.817803 7.000303 7.917295 3.106802 4.770557 4.993142 0.000000 2.087420 3.320165 5.295225 3.718755 3.258996 4.248614 1.101070 2.228110 4.172487 5.947285 6.941565 3.967125 4.755391 5.122589 1.814766 0.000000 2.822760 2.125055 4.556905 2.382523 2.893631 3.526292 2.202362 1.102501 3.210375 5.133730 5.627798 3.860540 4.481586 3.990213 3.108900 2.467530 0.000000 3.321055 2.093659 6.040440 4.079826 3.260772 4.422975 2.224552 1.101643 4.644900 6.825972 7.303698 3.815077 5.328893 4.734770 2.461731 2.842275 1.823718 0.000000 5.656517 6.460230 2.055407 3.753380 5.681505 4.412386 6.675573 6.691576 3.284908 1.101650 2.197703 6.459315 4.273139 4.863091 7.667742 6.608788 6.085199 7.746664 0.000000 4.822589 5.497433 2.122882 2.443045 5.007384 4.046356 5.519287 5.412756 2.584902 1.104119 2.190364 5.982834 4.299096 4.617967 6.593410 5.323767 4.642442 6.412738 1.809555 0.000000 6.992732 7.057223 3.445955 4.153096 6.772763 5.538324 7.684708 7.216927 4.207681 2.170611 1.105944 7.674645 5.823714 5.642802 8.757233 7.632129 6.367639 8.106825 2.540439 2.553523 0.000000 5.873731 5.502936 2.798370 2.884658 5.436079 4.300960 6.459434 5.762518 3.049402 2.181977 1.102929 6.348458 4.850160 4.258284 7.499991 6.576262 4.947704 6.585258 3.110539 2.516054 1.788726 0.000000 6.551443 6.424371 2.725986 4.029273 6.026978 4.609030 7.447186 6.945523 3.631268 2.183920 1.103721 6.761455 4.795375 4.474274 8.433784 7.636863 6.292352 7.856051 2.550255 3.107417 1.789859 1.796089 0.000000 2.5192625 0.5570442 0.5379779 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3853 LenP2D= 13349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.02D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.884277500971 -573.956333727515 -0.072056226544 -574.014329639299 -0.057995911784 -573.633910419699 0.380419219600 -574.065613344875 -0.431702925176 -574.095903052889 -0.030289708014 -574.101941994000 -0.006038941111 -574.102192072531 -0.000250078531 -574.102195099729 -0.000003027198 -574.102116411947 0.000078687782 -574.102116763674 -0.000000351728 -574.102116701614 0.000000062060 -574.102116796233 -0.000000094619 -574.102116805827 -0.000000009594 -574.102116806181 -0.000000000354 -574.102116806210 -0.000000000029 -574.102116806217 -0.000000000008 -574.102116806 17 5.721518241683e+02 -2.694565961797e+03 8.737002158043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.05771790e-01 -9.29858277e-02 -1.66048805e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002607024 -0.021510562 0.013505238 -0.014970232 0.018704814 0.009869228 0.000562504 -0.004839370 0.019675947 -0.009396550 0.013090404 -0.066416946 0.001241447 0.005823836 0.010574880 -0.002839568 0.009871991 0.023315169 0.001222247 -0.012430397 -0.010533165 -0.000014153 0.012041927 -0.012593304 0.006923935 -0.010432087 0.055349234 0.003875709 -0.009178439 0.002782796 0.004069772 0.008272107 -0.006034351 0.005786506 0.002277707 0.001168655 0.000110583 0.000742350 -0.008736117 -0.002522935 -0.004649945 -0.001080636 -0.001366196 0.001373427 -0.006394470 -0.003949023 0.002639781 -0.006623181 -0.002321560 -0.005005577 -0.004947999 0.000177705 -0.002636025 -0.006038892 0.003708840 -0.000163223 -0.006522360 0.002623624 -0.000463996 -0.001476621 0.004703132 -0.003113654 -0.002358102 -0.001565227 -0.000324671 -0.001748137 0.001332414 -0.000090397 0.005263137 0.066416946 0.013029671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.115886322741 -574.115926401477 -0.000040078736 -574.115926546294 -0.000000144817 -574.115926677955 -0.000000131660 -574.115926753910 -0.000000075956 -574.115926775385 -0.000000021475 -574.115926776159 -0.000000000774 -574.115926776167 -0.000000000008 -574.115926776166 0.000000000001 -574.115926776 9 5.715043814101e+02 -2.658670585052e+03 8.563392406212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -18.802557 -18.771258 -18.766111 -18.759613 -10.030366 -10.000709 -9.955133 -9.949667 -9.941269 -9.917021 -9.894129 -1.004868 -0.981406 -0.927736 -0.894022 -0.731896 -0.699719 -0.662788 -0.593855 -0.567640 -0.548433 -0.493654 -0.463921 -0.448274 -0.431636 -0.425574 -0.424187 -0.396451 -0.389783 -0.381550 -0.367691 -0.363006 -0.352398 -0.343204 -0.328606 -0.319858 -0.298081 -0.292996 -0.275260 -0.255217 -0.229352 -0.216319 -0.204385 -0.044477 0.041912 0.053709 0.063524 0.095438 0.098622 0.105348 0.106988 0.115858 0.120615 0.138540 0.154490 0.160055 0.164294 0.167155 0.175331 0.181775 0.192141 0.196299 0.199169 0.201718 0.214681 0.231718 0.248821 0.255855 0.267618 0.274242 0.276955 0.303143 0.314674 0.320091 0.327069 0.334949 0.345705 0.362286 0.363614 0.389548 0.397610 0.413352 0.421402 0.454573 0.461779 0.487833 0.524467 0.561126 0.567663 0.676128 0.718466 0.735113 0.771672 0.804002 0.824352 0.837999 0.869671 0.873220 0.888031 0.901999 0.912858 0.925480 0.960029 0.975108 1.000655 1.007762 1.050586 1.063466 1.065341 1.084497 1.087558 1.113360 1.122848 1.167426 1.182042 1.197940 1.265904 1.305084 1.352893 1.646081 1.677890 1.729755 1.830080 22.370473 22.464528 22.488050 22.506935 22.582072 22.612848 22.638360 41.501989 41.507253 41.548066 41.568483 29.115786 29.117605 29.117679 29.116746 15.958033 15.961212 15.959694 15.958781 15.958451 15.954102 15.956927 2.475903 2.277237 2.820073 2.787537 1.528658 1.554158 1.636879 1.667016 1.631569 1.703558 1.742333 1.366103 1.257387 1.315692 1.518693 1.441311 1.819925 1.511468 1.289545 1.463772 1.555928 1.314312 1.423031 1.419033 1.552294 1.885323 1.896045 2.461413 2.330908 2.395454 2.272440 2.262178 2.274282 1.984934 2.206665 2.129164 1.385869 1.421147 1.218212 1.630867 1.297728 1.469126 1.489895 1.325784 1.237592 1.208580 1.611209 1.465079 1.322292 1.494252 1.544386 1.453458 1.893767 1.557048 1.430982 1.429662 1.335095 1.402280 1.345548 1.509060 1.549657 1.642880 2.030058 2.273348 1.882085 1.768503 2.134969 2.694218 2.380584 1.827103 2.040832 1.950592 2.104216 1.716400 1.802414 2.904980 1.705737 2.410285 2.485424 2.674051 2.667066 2.661467 2.709934 2.618902 2.760322 2.895832 2.878873 2.825669 2.840380 2.808029 2.904661 2.872697 2.961002 2.856117 2.802867 2.885163 2.743565 2.713399 2.630212 2.690601 2.662054 2.694233 2.725347 2.792588 2.738048 2.822098 2.943404 3.030755 5.024609 4.991026 5.316288 5.299668 57.405839 57.401603 57.406625 57.405296 57.379029 57.380437 57.385985 105.848223 105.848210 105.843711 105.843981 5.715043814101D+02 PT1757.700S 2017-12-20T19:54:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C H H H H H H H H H H H H -0.266468 -0.254596 -0.253261 -0.235550 -0.018843 -0.495707 -0.328246 -0.330084 0.295048 -0.264058 -0.685018 0.242625 0.246182 0.244953 0.228129 0.241297 0.251464 0.226184 0.222542 0.224485 0.223564 0.255818 0.229539 0.00000 -10.00071 -9.95513 -9.94967 -9.94127 -9.91702 -9.89413 -1.00487 -0.98141 -0.92774 -0.89402 -0.73190 -0.69972 -0.66279 -0.59385 -0.56764 -0.54843 -0.49365 -0.46392 -0.44827 -0.43164 -0.42557 -0.42419 -0.39645 -0.38978 -0.38155 -0.36769 -0.36301 -0.35240 -0.34320 -0.32861 -0.31986 -0.29808 -0.29300 -0.27526 -0.25522 -0.22935 -0.21632 -0.20438 -0.04448 0.04191 0.05371 0.06352 0.09544 0.09862 0.10535 0.10699 0.11586 0.12061 0.13854 0.15449 0.16006 0.16429 0.16715 0.17533 0.18178 0.19214 0.19630 0.19917 0.20172 0.21468 0.23172 0.24882 0.25586 0.26762 0.27424 0.27695 0.30314 0.31467 0.32009 0.32707 0.33495 0.34571 0.36229 0.36361 0.38955 0.39761 0.41335 0.42140 0.45457 0.46178 0.48783 0.52447 0.56113 0.56766 0.67613 0.71847 0.73511 0.77167 0.80400 0.82435 0.83800 0.86967 0.87322 0.88803 0.90200 0.91286 0.92548 0.96003 0.97511 1.00065 1.00776 1.05059 1.06347 1.06534 1.08450 1.08756 1.11336 1.12285 1.16743 1.18204 1.19794 1.26590 1.30508 1.35289 1.64608 1.67789 1.72976 1.83008 22.37047 22.46453 22.48805 22.50693 22.58207 22.61285 22.63836 41.50199 41.50725 41.54807 41.56848 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 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 -18.80256 -18.77126 -18.76611 -18.75961 -10.03037 -10.00071 -9.95513 -9.94967 -9.94127 -9.91702 -9.89413 -1.00487 -0.98141 -0.92774 -0.89402 -0.73190 -0.69972 -0.66279 -0.59385 -0.56764 -0.54843 -0.49365 -0.46392 -0.44827 -0.43164 -0.42557 -0.42419 -0.39645 -0.38978 -0.38155 -0.36769 -0.36301 -0.35240 -0.34320 -0.32861 -0.31986 -0.29808 -0.29300 -0.27526 -0.25522 -0.22935 -0.21632 -0.20438 -0.04448 0.04191 0.05371 0.06352 0.09544 0.09862 0.10535 0.10699 0.11586 0.12061 0.13854 0.15449 0.16006 0.16429 0.16715 0.17533 0.18178 0.19214 0.19630 0.19917 0.20172 0.21468 0.23172 0.24882 0.25586 0.26762 0.27424 0.27695 0.30314 0.31467 0.32009 0.32707 0.33495 0.34571 0.36229 0.36361 0.38955 0.39761 0.41335 0.42140 0.45457 0.46178 0.48783 0.52447 0.56113 0.56766 0.67613 0.71847 0.73511 0.77167 0.80400 0.82435 0.83800 0.86967 0.87322 0.88803 0.90200 0.91286 0.92548 0.96003 0.97511 1.00065 1.00776 1.05059 1.06347 1.06534 1.08450 1.08756 1.11336 1.12285 1.16743 1.18204 1.19794 1.26590 1.30508 1.35289 1.64608 1.67789 1.72976 1.83008 22.37047 22.46453 22.48805 22.50693 22.58207 22.61285 22.63836 41.50199 41.50725 41.54807 41.56848 0.00001 0.58057 -0.00017 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01111 -0.08337 0.00594 0.09188 0.00519 -0.00548 0.02448 -0.02186 0.02347 0.02695 -0.01346 -0.01693 -0.01052 0.00308 0.00257 0.02211 0.00238 0.01075 -0.00507 -0.01353 0.01158 0.00177 0.00218 0.00090 0.00519 0.02987 0.00111 0.02352 0.00165 0.00116 -0.00025 -0.00393 -0.00043 0.03906 0.01958 0.03867 0.01041 -0.01046 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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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.13244 0.85931 0.94943 0.91653 1.25123 1.07719 1.07061 0.41307 0.33592 0.27932 1.13244 0.85931 0.95006 0.90974 1.32904 1.11106 0.95754 0.46374 0.38611 0.17629 1.13243 0.85925 0.95272 0.90012 1.00045 1.22395 1.18441 0.18462 0.44084 0.39239 1.13251 0.85917 0.97399 0.85794 1.27947 1.04787 1.05549 0.44296 0.38920 0.20964 1.17464 0.81398 0.76920 0.51503 0.92667 0.67587 0.85718 0.11176 0.05973 0.05420 1.17422 0.81412 0.72958 0.65004 0.85738 0.94611 0.90046 0.06103 0.20300 0.16241 1.17444 0.81420 0.75208 0.60178 0.88879 0.91610 0.77804 0.14569 0.12204 0.10870 1.17443 0.81420 0.75111 0.61323 0.97730 0.84070 0.76833 0.20122 0.08665 0.08903 1.17469 0.81400 0.81016 0.24223 0.82476 0.71894 0.87622 0.03722 0.15095 0.05385 1.17444 0.81420 0.75087 0.60548 0.76538 0.92041 0.88754 0.07539 0.12334 0.14756 1.17423 0.81441 0.72800 0.67357 0.90789 0.87960 0.93040 0.18939 0.14602 0.22033 0.51837 0.26028 0.50451 0.24715 0.50220 0.24784 0.51484 0.27677 0.51357 0.25381 0.51014 0.23433 0.51450 0.26670 0.51603 0.25988 0.51026 0.25584 0.50709 0.27595 0.50847 0.24270 0.50867 0.26415 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 O O O O C C C C C C C H H H H H H H H H H H H -0.285025 -0.275339 -0.271174 -0.248247 0.041733 -0.498344 -0.301861 -0.316188 0.296963 -0.264623 -0.663844 0.221346 0.248338 0.249962 0.208386 0.232622 0.255532 0.218804 0.224088 0.233896 0.216963 0.248833 0.227182 0.00000 3.02521391e-01 -1.73816209e-01 -4.49187585e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7689 -0.4418 -0.1142 0.8941 -52.8395 -69.1461 -62.0757 0.3755 2.7047 3.0394 8.5143 -7.7923 -0.7219 0.3755 2.7047 3.0394 11.2509 58.3907 -5.9443 9.3459 3.3623 -20.4076 -19.0357 20.4485 -7.7172 -1.9642 -1989.6305 -320.6796 -377.4211 -12.7182 -55.8157 -7.6754 16.5791 -80.1164 7.1031 -420.2642 -411.8803 -108.4723 11.1867 -11.7105 1.6102 0 -574.1159268 6.031E-9 1.517E-5 6.330138,-5.7933991,-0.5367389,0.2792075,2.0108987,2.2597371 C01 [X(C7H12O4)] 0.3025214 -0.1738162 -0.0449188 @ 0.000017814 -0.000025393 -0.000005451 0.000013087 -0.000044892 0.000016463 0.000020325 -0.000005279 -0.000015912 0.000004051 -0.000002713 0.000011984 -0.000025516 0.000073138 -0.000005145 0.000024424 -0.000007637 -0.000002314 -0.000005828 0.000004832 0.000008273 -0.000000181 -0.000003578 -0.000009573 -0.000036420 0.000004831 -0.000009090 -0.000021400 -0.000006906 0.000014667 0.000008984 0.000030266 -0.000015623 -0.000001314 -0.000003744 0.000002074 -0.000004337 0.000007689 0.000000379 -0.000001625 0.000000171 -0.000002740 0.000002752 -0.000009269 0.000004241 0.000007619 -0.000009543 0.000006097 -0.000002836 -0.000010764 0.000003856 -0.000005493 -0.000013985 0.000005644 0.000005107 0.000014237 0.000002469 0.000001105 0.000006400 0.000000541 0.000003221 0.000003400 -0.000000023 -0.000001168 -0.000006711 -0.000002992 -0.000002372 0.000005451 -0.000007825 148.0725 AuxInfo=1/0/N:11,10,7,8,6,9,5,4,3,1,2/E:(3,4)(10,11)/CRV:6.3,8.1/rA:23OOOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s4s6;s3;s10;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000231970 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:11,10,7,8,6,9,5,4,3,1,2/E:(3,4)(10,11)/CRV:6.3,8.1/rA:23OOOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s4s6;s3;s10;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31472.inp" -scrdir="/scratch/" chk=000231970-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 000231970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000273 0.000062 0.096418 0.035960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.287602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.7109972280 134 312 134 43 43 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 23 23 23 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 0 148.0725 AuxInfo=1/0/N:11,10,7,8,6,9,5,4,3,1,2/E:(3,4)(10,11)/CRV:6.3,8.1/rA:23OOOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s4s6;s3;s10;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375578 0.000000 3.998651 4.519833 0.000000 3.135271 3.139073 2.330431 0.000000 1.469178 1.473516 3.729261 3.026014 0.000000 2.453971 2.521574 2.379817 2.492794 1.534729 0.000000 1.482704 2.365387 5.091568 3.588804 2.368056 3.599055 0.000000 2.370818 1.486826 4.988089 3.102529 2.382926 3.451829 1.540692 0.000000 2.937729 3.179608 1.399552 1.250718 2.582848 1.520930 3.859668 3.603445 0.000000 5.074268 5.603248 1.496664 2.766112 5.005225 3.779692 5.968534 5.804837 2.464263 0.000000 6.108709 6.092291 2.491475 3.346611 5.769178 4.485834 6.875260 6.390036 3.231714 1.531293 0.000000 2.127580 2.073505 4.493226 4.105227 1.109743 2.171802 2.983794 3.150335 3.516816 5.876351 6.633923 0.000000 2.789724 3.448820 2.423212 3.291313 2.168793 1.103607 4.169967 4.342894 2.143007 3.904866 4.794152 2.438532 0.000000 3.394595 2.703605 2.836308 3.026983 2.150705 1.107103 4.369345 3.909543 2.144592 4.186081 4.544600 2.515801 1.776442 0.000000 2.132699 2.830006 6.030122 4.652111 2.871970 4.301285 1.108092 2.208147 4.817803 7.000303 7.917295 3.106801 4.770557 4.993142 0.000000 2.087420 3.320164 5.295225 3.718756 3.258997 4.248615 1.101070 2.228110 4.172487 5.947285 6.941565 3.967126 4.755392 5.122589 1.814767 0.000000 2.822759 2.125055 4.556905 2.382523 2.893631 3.526292 2.202362 1.102501 3.210375 5.133729 5.627798 3.860540 4.481586 3.990213 3.108900 2.467530 0.000000 3.321055 2.093658 6.040440 4.079826 3.260772 4.422975 2.224552 1.101643 4.644900 6.825971 7.303698 3.815077 5.328893 4.734770 2.461731 2.842275 1.823718 0.000000 5.656517 6.460231 2.055407 3.753380 5.681506 4.412386 6.675573 6.691576 3.284909 1.101650 2.197703 6.459314 4.273140 4.863092 7.667742 6.608788 6.085199 7.746664 0.000000 4.822589 5.497434 2.122882 2.443046 5.007385 4.046356 5.519288 5.412756 2.584903 1.104119 2.190363 5.982835 4.299097 4.617968 6.593410 5.323768 4.642442 6.412738 1.809556 0.000000 6.992732 7.057223 3.445956 4.153097 6.772764 5.538324 7.684709 7.216927 4.207681 2.170612 1.105944 7.674645 5.823715 5.642802 8.757233 7.632130 6.367639 8.106825 2.540440 2.553523 0.000000 5.873731 5.502936 2.798370 2.884659 5.436080 4.300961 6.459435 5.762518 3.049402 2.181977 1.102929 6.348458 4.850161 4.258284 7.499992 6.576263 4.947705 6.585258 3.110539 2.516054 1.788726 0.000000 6.551444 6.424372 2.725986 4.029274 6.026978 4.609030 7.447187 6.945524 3.631268 2.183920 1.103722 6.761455 4.795376 4.474274 8.433784 7.636864 6.292352 7.856051 2.550256 3.107417 1.789860 1.796089 0.000000 C7H12O4 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 0 148.0725 AuxInfo=1/0/N:11,10,7,8,6,9,5,4,3,1,2/E:(3,4)(10,11)/CRV:6.3,8.1/rA:23OOOO1CCCCC3CCHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s4s6;s3;s10;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5192621 0.5570442 0.5379779 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= 4095 NPrTT= 20770 LenC2= 3853 LenP2D= 13349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.02D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.895814838112 -573.961343718641 -0.065528880529 -573.993274685761 -0.031930967120 -573.713445640021 0.279829045740 -574.094417770228 -0.380972130206 -574.114420535943 -0.020002765716 -574.115922805564 -0.001502269621 -574.115985367399 -0.000062561835 -574.115994169929 -0.000008802531 -574.115939134579 0.000055035350 -574.115939292633 -0.000000158053 -574.115939239281 0.000000053352 -574.115939338133 -0.000000098852 -574.115939347878 -0.000000009744 -574.115939348249 -0.000000000372 -574.115939348295 -0.000000000046 -574.115939348306 -0.000000000011 -574.115939348 17 5.715042501920e+02 -2.658670081976e+03 8.563388952072e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147499. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 9.12D+01 4.02D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 1.80D+01 1.46D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 8.55D-02 2.99D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 2.91D-05 5.44D-04. 38 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 1.52D-09 3.71D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 1.52D-13 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.958 4.768 83.419 1.760 -2.281 70.486 139.617 17.950 154.272 8.415 -1.452 116.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT654.300S 2017-12-20T19:57:56.000+01:00 -18.80256 -18.77125 -18.76614 -18.75962 -10.03037 -10.00071 -9.95513 -9.94967 -9.94127 -9.91703 -9.89413 -1.00487 -0.98141 -0.92774 -0.89403 -0.73190 -0.69972 -0.66279 -0.59386 -0.56764 -0.54843 -0.49366 -0.46392 -0.44828 -0.43164 -0.42557 -0.42419 -0.39645 -0.38978 -0.38155 -0.36769 -0.36301 -0.35240 -0.34321 -0.32861 -0.31986 -0.29808 -0.29300 -0.27527 -0.25522 -0.22935 -0.21632 -0.20440 -0.04448 0.04191 0.05371 0.06352 0.09543 0.09862 0.10535 0.10699 0.11586 0.12061 0.13854 0.15449 0.16006 0.16429 0.16715 0.17532 0.18177 0.19214 0.19630 0.19916 0.20172 0.21468 0.23173 0.24881 0.25585 0.26763 0.27422 0.27696 0.30314 0.31464 0.32010 0.32706 0.33490 0.34572 0.36229 0.36361 0.38955 0.39763 0.41335 0.42140 0.45457 0.46178 0.48783 0.52446 0.56110 0.56765 0.67612 0.71846 0.73510 0.77166 0.80399 0.82434 0.83798 0.86966 0.87322 0.88801 0.90200 0.91285 0.92547 0.96003 0.97510 1.00065 1.00776 1.05057 1.06346 1.06535 1.08450 1.08756 1.11337 1.12284 1.16742 1.18204 1.19795 1.26589 1.30509 1.35290 1.64606 1.67788 1.72975 1.83009 22.37047 22.46453 22.48805 22.50693 22.58207 22.61284 22.63835 41.50197 41.50725 41.54806 41.56847 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 O O O O C C C C C C C H H H H H H H H H H H H -0.285076 -0.275370 -0.271147 -0.248253 0.041806 -0.498453 -0.301952 -0.315891 0.296893 -0.264636 -0.663840 0.221344 0.248369 0.250001 0.208418 0.232622 0.255441 0.218764 0.224093 0.233895 0.216959 0.248828 0.227186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.285076 -0.275370 -0.271147 -0.248253 0.263149 -0.000083 0.139088 0.158314 0.296893 0.193351 0.029133 0.00000 2.97890952e-01 -5.31976494e-02 1.79707842e-01 1.03957788e+02 4.76769828e+00 8.34185322e+01 1.76036456e+00 -2.28073678e+00 7.04861762e+01 -9.5342 0.0007 0.0009 0.0010 1.9219 15.0215 21.4362 53.2657 87.6088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7336 53.0322 87.5440 102.7893 116.4239 146.0894 206.1059 234.3458 266.3561 306.0548 334.7516 406.8499 545.8782 555.3387 620.6136 652.2241 712.2296 768.9551 777.7278 815.6781 845.5773 859.9143 905.7711 939.3586 961.5078 983.7971 996.8231 1018.1603 1091.4268 1094.9945 1115.2674 1133.4688 1156.9522 1165.0919 1194.9104 1210.4530 1274.7333 1278.0362 1315.7626 1326.1531 1337.0601 1353.7023 1385.2583 1390.6193 1422.6838 1458.5373 1463.3019 1465.7483 1472.8775 1484.4797 1652.1762 2971.8081 2986.7209 2992.5391 3016.5226 3030.9003 3034.7164 3082.1859 3087.6537 3092.9768 3097.0034 3114.0664 3119.1307 4.6114 2.9290 4.9808 3.4313 3.4133 4.3555 1.3815 2.0742 2.8856 2.6668 3.2839 3.7460 3.8405 3.8702 2.4691 6.6047 4.8127 3.1943 3.1771 1.4674 3.6290 2.1941 4.1172 2.9004 2.4033 3.5017 3.0241 3.1830 2.4194 2.1204 2.3736 2.4970 1.6787 1.1377 1.2703 1.2186 1.2047 1.1175 1.6829 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