Gaussian 09 GINC-KIMIK2032 CBGUSER 000231502 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:9,10,11,7,8,2,5,6,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:22N2CC3C3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s3;s4;s6;s7;s8s10;s2;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4426.inp" -scrdir="/scratch/" chk=000231502.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 5 6 3 5 12 13 4 7 6 8 14 15 9 10 16 11 17 18 19 20 11 21 22 1.4705 1.296 1.5024 1.5407 1.1125 1.1075 1.4123 1.4008 1.4909 1.3999 1.1145 1.1151 1.4993 1.3974 1.088 1.3979 1.0896 1.0981 1.103 1.0978 1.398 1.0893 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 5 5 12 2 2 4 3 3 6 1 1 1 2 2 14 1 1 4 3 3 10 4 4 11 6 6 6 18 18 19 7 7 11 8 8 10 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 5 12 13 12 13 13 4 7 7 6 8 8 2 14 15 14 15 15 4 9 9 10 16 16 11 17 17 18 19 20 19 20 20 11 21 21 10 22 22 120.3165 112.4251 108.3197 111.1193 109.6486 109.5167 105.5692 119.6063 120.4833 119.8934 117.6633 119.5175 122.8068 114.9154 106.6443 108.1986 109.9012 110.401 106.3768 123.5724 118.127 118.3005 120.0383 120.1339 119.8277 120.3354 120.2436 119.4208 111.2282 111.5052 111.2956 106.866 108.5193 107.2211 120.197 119.8319 119.9711 120.0159 119.9305 120.0536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 5 12 12 13 13 3 3 3 12 12 12 13 13 13 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 1 1 1 4 4 4 3 3 16 16 4 4 17 17 7 7 21 21 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 5 6 6 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 14 15 4 9 4 7 4 7 4 7 1 14 15 1 14 15 1 14 15 6 8 6 8 10 16 10 16 1 9 1 9 11 17 11 17 18 19 20 18 19 20 11 21 11 21 10 22 10 22 8 22 8 22 -26.7757 -148.8226 97.0943 -0.1435 179.724 -27.1337 154.3678 94.1864 -84.3121 -150.2838 31.2176 39.0721 159.34 -83.6229 -81.4853 38.7826 155.8198 163.1156 -76.6166 40.4206 2.1125 -179.1323 -179.38 -0.6248 178.889 -1.2153 0.3948 -179.7095 13.5438 -166.3235 -165.1674 14.9653 0.4711 -179.3684 179.1594 -0.6801 113.3814 -5.8012 -125.4787 -66.744 174.0734 54.3959 -0.0072 179.9024 -179.9032 0.0063 -0.0859 179.9475 179.7549 -0.2116 -0.1492 179.8174 179.9414 -0.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3798 LenP2D= 13689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00773 0.01213 0.01346 0.01624 0.01769 0.02084 0.02099 0.02102 0.02113 0.02116 0.02118 0.02442 0.03880 0.04513 0.05538 0.06193 0.07184 0.07508 0.09000 0.09225 0.11822 0.12731 0.15220 0.15996 0.16000 0.16000 0.16000 0.16093 0.16564 0.20646 0.21983 0.22280 0.22652 0.24197 0.24684 0.25286 0.27723 0.30787 0.31978 0.32068 0.32157 0.32390 0.32688 0.32899 0.33350 0.33959 0.34002 0.34271 0.34879 0.34935 0.35054 0.35220 0.39605 0.41675 0.44479 0.45701 0.45850 0.49378 0.64714 RFO step: Lambda=-4.00688966D-06. 1 2 3 0.00182814 0.00000504 0.00000000 0.00007817 0.00007810 0.00007810 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 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 2.81780 2.48928 2.87315 2.91839 2.09826 2.08893 2.70065 2.66665 2.83066 2.68231 2.08654 2.10076 2.86846 2.67337 2.07301 2.66780 2.06947 2.09247 2.07918 2.09026 2.67230 2.07078 2.07042 2.05235 1.92282 1.89940 1.94223 1.89841 1.93068 1.86878 2.05000 2.14538 2.08709 2.06755 2.08223 2.13339 1.99159 1.87588 1.87376 1.93083 1.92103 1.86551 2.15324 2.04631 2.08349 2.10691 2.08344 2.09284 2.10689 2.09119 2.08509 1.94106 1.89788 1.94694 1.89424 1.87203 1.91087 2.09242 2.09413 2.09663 2.09077 2.09594 2.09648 -0.59861 -2.74650 1.53520 0.00819 -3.11534 -0.59774 2.58466 1.48220 -1.61859 -2.74576 0.43663 0.87369 2.99143 -1.23400 -1.20685 0.91090 2.96864 3.02846 -1.13698 0.92076 0.05622 -3.09175 -3.12476 0.01046 3.09746 -0.04214 -0.00250 3.14108 0.28279 -2.87723 -2.85222 0.27093 -0.01083 3.13801 3.12413 -0.01021 2.00170 -0.08316 -2.19229 -1.12258 3.07575 0.96662 -0.00527 3.13823 3.13432 -0.00537 0.00312 -3.13854 3.13749 -0.00417 0.00498 -3.13655 -3.13853 0.00313 0.00000 -0.00049 -0.00030 0.00010 0.00016 -0.00001 0.00005 -0.00001 0.00005 -0.00023 -0.00003 -0.00001 -0.00026 0.00004 -0.00008 0.00008 0.00001 0.00001 0.00009 -0.00008 -0.00015 0.00000 -0.00003 0.00017 0.00003 0.00004 -0.00005 -0.00002 0.00005 -0.00006 0.00007 -0.00007 0.00000 -0.00018 0.00005 0.00013 -0.00024 -0.00001 0.00018 0.00009 0.00002 -0.00002 0.00005 0.00028 -0.00033 -0.00009 0.00009 -0.00001 -0.00002 0.00002 0.00000 0.00030 0.00026 -0.00023 -0.00025 0.00002 -0.00011 0.00006 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00005 0.00000 -0.00005 -0.00002 0.00020 -0.00005 -0.00006 -0.00003 -0.00004 -0.00011 -0.00011 0.00005 -0.00007 -0.00003 0.00000 -0.00012 -0.00009 0.00005 -0.00007 -0.00003 -0.00009 -0.00007 -0.00008 -0.00006 0.00006 0.00005 0.00005 0.00004 0.00015 -0.00006 0.00013 -0.00008 0.00004 0.00001 0.00006 0.00003 -0.00012 -0.00016 -0.00005 0.00009 0.00005 0.00016 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00028 -0.00028 -0.00002 -0.00005 0.00029 -0.00007 -0.00022 0.00039 -0.00011 -0.00007 0.00043 0.00005 -0.00011 0.00021 -0.00040 0.00010 -0.00020 -0.00014 -0.00007 -0.00021 -0.00032 -0.00009 -0.00012 0.00192 0.00128 0.00043 0.00012 -0.00028 -0.00043 -0.00129 0.00073 -0.00046 -0.00019 -0.00076 0.00018 0.00058 -0.00085 -0.00018 0.00166 0.00041 -0.00041 -0.00062 -0.00043 0.00138 -0.00113 -0.00009 0.00021 -0.00012 0.00007 0.00020 -0.00027 0.00119 0.00112 0.00005 -0.00133 0.00038 -0.00154 0.00017 0.00019 -0.00037 -0.00014 0.00020 -0.00006 0.00509 0.00528 0.00528 -0.00384 0.00268 0.00353 0.00144 0.00433 0.00223 0.00311 0.00102 -0.00503 -0.00556 -0.00632 -0.00625 -0.00678 -0.00755 -0.00429 -0.00482 -0.00558 -0.00300 -0.00327 -0.00096 -0.00123 0.00252 0.00197 0.00039 -0.00017 0.00297 -0.00360 0.00325 -0.00332 0.00134 0.00046 0.00105 0.00017 -0.00397 -0.00379 -0.00263 0.00224 0.00242 0.00358 0.00037 -0.00024 0.00093 0.00031 -0.00059 -0.00060 0.00029 0.00028 -0.00028 -0.00027 0.00034 0.00035 -0.00007 -0.00079 -0.00120 0.00093 0.00031 0.00009 0.00035 -0.00034 0.00050 -0.00057 -0.00047 -0.00021 -0.00109 -0.00013 0.00008 0.00010 0.00016 0.00002 0.00052 -0.00001 -0.00008 0.00008 -0.00001 -0.00082 -0.00068 0.00054 -0.00107 -0.00045 0.00195 -0.00029 -0.00018 -0.00014 0.00034 -0.00053 0.00001 0.00052 -0.00047 -0.00168 0.00028 -0.00005 0.00120 0.00075 0.00039 -0.00007 -0.00034 -0.00044 0.00047 -0.00003 -0.00027 0.00010 0.00016 0.00058 0.00104 -0.00120 -0.00054 0.00036 -0.00026 0.00019 -0.00029 0.00011 0.00017 -0.00017 0.00000 -0.00159 0.00003 -0.00016 -0.00068 0.00045 -0.00146 -0.00225 -0.00208 -0.00287 -0.00273 -0.00352 0.00285 0.00028 0.00192 0.00287 0.00030 0.00194 0.00236 -0.00021 0.00143 -0.00046 -0.00131 0.00029 -0.00056 0.00141 0.00210 0.00061 0.00131 0.00196 0.00082 0.00284 0.00170 -0.00019 0.00036 -0.00108 -0.00053 -0.00152 -0.00187 -0.00147 -0.00045 -0.00080 -0.00040 0.00009 0.00011 -0.00060 -0.00058 0.00090 0.00068 0.00035 0.00013 -0.00085 -0.00063 -0.00087 -0.00065 -0.00035 -0.00114 -0.00118 0.00098 0.00060 0.00002 0.00013 0.00007 0.00032 -0.00063 -0.00004 -0.00015 -0.00120 0.00007 -0.00032 0.00018 -0.00003 -0.00012 0.00045 -0.00022 -0.00042 -0.00002 -0.00013 0.00131 0.00100 0.00088 -0.00105 -0.00070 0.00132 -0.00152 0.00072 -0.00074 0.00011 -0.00123 0.00020 0.00102 -0.00090 -0.00197 0.00179 0.00021 0.00075 0.00017 0.00005 0.00129 -0.00148 -0.00050 0.00066 -0.00017 -0.00018 0.00030 -0.00012 0.00178 0.00216 -0.00115 -0.00186 0.00075 -0.00180 0.00036 -0.00010 -0.00026 0.00002 0.00004 -0.00005 0.00341 0.00519 0.00508 -0.00448 0.00315 0.00193 -0.00091 0.00221 -0.00064 0.00027 -0.00258 -0.00220 -0.00526 -0.00445 -0.00344 -0.00650 -0.00569 -0.00193 -0.00499 -0.00418 -0.00346 -0.00454 -0.00074 -0.00181 0.00394 0.00407 0.00102 0.00115 0.00500 -0.00274 0.00612 -0.00163 0.00115 0.00081 0.00002 -0.00032 -0.00549 -0.00566 -0.00411 0.00180 0.00163 0.00318 0.00046 -0.00014 0.00033 -0.00027 0.00032 0.00009 0.00066 0.00042 -0.00113 -0.00089 -0.00054 -0.00030 2.81745 2.48814 2.87197 2.91937 2.09887 2.08894 2.70078 2.66672 2.83098 2.68168 2.08650 2.10060 2.86725 2.67344 2.07269 2.66798 2.06944 2.09235 2.07963 2.09004 2.67188 2.07077 2.07028 2.05365 1.92382 1.90028 1.94118 1.89771 1.93200 1.86726 2.05072 2.14465 2.08721 2.06632 2.08243 2.13441 1.99069 1.87390 1.87556 1.93104 1.92178 1.86568 2.15328 2.04761 2.08201 2.10641 2.08410 2.09267 2.10671 2.09149 2.08497 1.94283 1.90004 1.94580 1.89238 1.87278 1.90907 2.09278 2.09403 2.09637 2.09079 2.09598 2.09642 -0.59520 -2.74131 1.54029 0.00371 -3.11219 -0.59581 2.58374 1.48440 -1.61923 -2.74549 0.43406 0.87149 2.98618 -1.23846 -1.21029 0.90440 2.96295 3.02653 -1.14197 0.91658 0.05276 -3.09629 -3.12549 0.00865 3.10139 -0.03808 -0.00148 -3.14095 0.28780 -2.87997 -2.84611 0.26931 -0.00968 3.13882 3.12415 -0.01053 1.99620 -0.08882 -2.19640 -1.12078 3.07738 0.96980 -0.00482 3.13809 3.13464 -0.00563 0.00345 -3.13845 3.13816 -0.00374 0.00384 -3.13745 -3.13907 0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000488 0.000114 0.006633 0.001829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.675687e-06 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 5 6 3 5 12 13 4 7 6 8 14 15 9 10 16 11 17 18 19 20 11 21 22 1.4911 1.3173 1.5204 1.5443 1.1104 1.1054 1.4291 1.4111 1.4979 1.4194 1.1041 1.1117 1.5179 1.4147 1.097 1.4117 1.0951 1.1073 1.1003 1.1061 1.4141 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 3 3 3 5 5 12 2 2 4 3 3 6 1 1 1 2 2 14 1 1 4 3 3 10 4 4 11 6 6 6 18 18 19 7 7 11 8 8 10 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 5 12 13 12 13 13 4 7 7 6 8 8 2 14 15 14 15 15 4 9 9 10 16 16 11 17 17 18 19 20 19 20 20 11 21 21 10 22 22 117.5909 110.1695 108.8274 111.2817 108.7708 110.6196 107.0733 117.4563 122.9213 119.5815 118.462 119.3028 122.2342 114.1094 107.4797 107.3588 110.6285 110.0671 106.8856 123.3715 117.2452 119.3754 120.7168 119.3723 119.9107 120.7158 119.8163 119.4666 111.2143 108.7406 111.5517 108.532 107.2594 109.4846 119.8871 119.985 120.1278 119.7924 120.0884 120.1192 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 5 5 5 5 12 12 13 13 3 3 3 12 12 12 13 13 13 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 1 1 1 4 4 4 3 3 16 16 4 4 17 17 7 7 21 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 5 6 6 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 14 15 4 9 4 7 4 7 4 7 1 14 15 1 14 15 1 14 15 6 8 6 8 10 16 10 16 1 9 1 9 11 17 11 17 18 19 20 18 19 20 11 21 11 21 10 22 10 22 8 22 8 -34.2979 -157.363 87.9607 0.4691 -178.4957 -34.2479 148.0899 84.9237 -92.7385 -157.3206 25.0172 50.0586 171.3966 -70.7033 -69.1474 52.1905 170.0907 173.5177 -65.1443 52.7558 3.2212 -177.1442 -179.0353 0.5993 177.4712 -2.4146 -0.1434 -180.0292 16.2029 -164.8533 -163.4204 15.5234 -0.6206 179.7948 178.9997 -0.585 114.6889 -4.7648 -125.6087 -64.3191 176.2273 55.3834 -0.3021 179.8074 179.5831 -0.3074 0.1789 -179.8248 179.765 -0.2387 0.2851 -179.7112 -179.8246 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:9,10,11,7,8,2,5,6,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:22N2CC3C3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s3;s4;s6;s7;s8s10;s2;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.538692 0.000000 2.881407 1.502426 0.000000 2.457474 2.519603 1.412290 0.000000 1.470503 1.540681 2.529234 2.862816 0.000000 1.295963 2.847174 2.484440 1.490890 2.401212 0.000000 4.277332 2.520904 1.400838 2.434937 3.798707 3.778946 0.000000 3.715347 3.802925 2.429474 1.399878 4.240779 2.538501 2.800188 0.000000 2.399913 4.321171 3.831591 2.567159 3.775207 1.499338 4.992707 2.981386 0.000000 5.098408 3.803423 2.423847 2.804285 4.917818 4.294150 1.397439 2.421542 5.208571 0.000000 4.874929 4.304107 2.801838 2.427047 5.096280 3.812999 2.423332 1.397918 4.374317 1.398014 0.000000 2.980792 1.112538 2.132088 3.051924 2.182693 3.287077 2.981232 4.285774 4.625520 4.234258 4.762101 0.000000 3.454587 1.107480 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-0.03441 0.07461 -0.05829 -0.06848 0.01577 -0.06495 -0.04159 0.02993 0.03201 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15978 0.83029 0.88800 0.73862 1.14939 0.92580 0.83644 0.28945 -0.05815 0.24841 1.17421 0.81419 0.72002 0.66088 0.87934 0.89892 0.91859 0.10387 0.17288 0.21706 1.17437 0.81385 0.75757 0.36914 0.92702 0.91551 0.75374 -0.09032 -0.21037 0.19085 1.17430 0.81379 0.75024 0.47009 0.91338 0.92585 0.78946 -0.05688 -0.12630 0.21104 1.17431 0.81424 0.73128 0.64791 0.89616 0.81714 0.92969 0.15495 0.11814 0.21615 1.17443 0.81388 0.77031 0.35516 0.89765 0.91157 0.74680 0.15832 -0.05425 0.19734 1.17435 0.81401 0.75178 0.54093 0.92368 0.94080 0.76999 0.04843 0.21016 0.24664 1.17435 0.81396 0.75279 0.55455 0.92893 0.94540 0.75636 0.01927 0.17194 0.24868 1.17417 0.81425 0.72593 0.70977 0.94197 0.88543 0.92048 0.26833 0.14770 0.19852 1.17439 0.81411 0.75715 0.50951 0.94472 0.92293 0.75101 0.14541 -0.02717 0.23698 1.17437 0.81411 0.75353 0.52162 0.93297 0.92958 0.76449 0.07297 0.05617 0.24221 0.50895 0.25852 0.51142 0.26636 0.51143 0.26214 0.50830 0.26756 0.51999 0.23760 0.51968 0.23400 0.51081 0.26622 0.50607 0.23443 0.51056 0.26038 0.51927 0.24845 0.51949 0.24825 -2.0701 -0.4889 0.1369 2.1315 -68.2382 -55.5936 -67.4943 -1.0233 0.7104 -0.2156 -4.4629 8.1818 -3.7189 -1.0233 0.7104 -0.2156 -51.9910 -2.4317 -0.4587 0.2126 -3.5523 0.9682 5.1921 -2.4681 -1.2505 2.1196 -1323.8143 -797.0680 -104.6012 -10.7179 15.9520 -4.1772 -5.7764 1.4734 -0.0147 -321.7463 -255.7740 -156.7693 -1.7853 2.4789 -2.7603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:9,10,11,7,8,2,5,6,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:22N2CC3C3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s3;s4;s6;s7;s8s10;s2;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.547495 0.000000 2.926613 1.520405 0.000000 2.479860 2.521447 1.429123 0.000000 1.491116 1.544345 2.513131 2.832740 0.000000 1.317269 2.845181 2.515270 1.497922 2.403765 0.000000 4.329777 2.575851 1.411130 2.454546 3.790944 3.812512 0.000000 3.749868 3.829861 2.458200 1.419416 4.222946 2.554728 2.820490 0.000000 2.422815 4.329785 3.883799 2.603558 3.799790 1.517921 5.047598 3.021317 0.000000 5.160338 3.869283 2.456021 2.839376 4.915478 4.336797 1.414687 2.444701 5.273065 0.000000 4.927663 4.358874 2.840169 2.460648 5.089395 3.846306 2.448425 1.411737 4.428006 1.414120 0.000000 2.871021 1.110353 2.152704 2.986064 2.172891 3.158806 3.102595 4.254962 4.484430 4.342438 4.806429 0.000000 3.490919 1.105412 2.180270 3.426200 2.193014 3.886090 2.735160 4.617743 5.392108 4.134987 4.903249 1.782003 0.000000 2.105145 2.192178 3.472848 3.868119 1.104149 3.265056 4.691732 5.276938 4.509856 5.904939 6.147766 2.467409 2.575665 0.000000 2.109115 2.190654 2.853907 3.163297 1.111673 2.884366 3.953519 4.406638 4.232262 5.000677 5.188184 3.093660 2.492511 1.779892 0.000000 4.987045 2.794311 2.170990 3.447048 4.162863 4.684894 1.096988 3.917471 6.011019 2.180006 3.442144 3.258265 2.529487 4.903753 4.297853 0.000000 4.070775 4.701512 3.452217 2.181700 4.848159 2.781032 3.915598 1.095119 2.664376 3.434249 2.171016 5.071589 5.568986 5.869436 5.021039 5.012578 0.000000 3.131398 4.977170 4.321342 2.939724 4.417177 2.178661 5.341898 2.964077 1.107285 5.352060 4.329793 5.306795 5.972922 5.223410 4.605180 6.365462 2.329699 0.000000 2.479533 4.777767 4.640774 3.506552 3.969540 2.141915 5.913148 4.097735 1.100255 6.278143 5.504648 4.856174 5.827882 4.450992 4.436277 6.806547 3.750431 1.791947 0.000000 3.196896 4.714757 4.145878 2.882169 4.479841 2.181997 5.174045 3.041211 1.106118 5.264503 4.350176 4.669642 5.805689 5.168959 5.054850 6.153985 2.600474 1.782235 1.801648 0.000000 6.231653 4.752849 3.445978 3.935176 5.888830 5.432496 2.179832 3.439024 6.343816 1.095811 2.180855 5.195628 4.842573 6.843541 5.922423 2.509363 4.340186 6.378678 7.362288 6.288148 0.000000 5.887382 5.454287 3.935784 3.451969 6.146076 4.730270 3.442373 2.178125 5.066262 2.180602 1.095617 5.876468 5.982904 7.213768 6.203271 4.348620 2.499724 4.805609 6.164238 4.889157 2.513924 0.000000 1.8059644 1.0548259 0.6873669 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3796 LenP2D= 13658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.65D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -441.619640541256 -441.685707228264 -0.066066687008 -441.779950278326 -0.094243050063 -441.604525384303 0.175424894023 -441.776851626792 -0.172326242489 -441.799695324488 -0.022843697696 -441.799711288155 -0.000015963667 -441.799716418452 -0.000005130297 -441.799669030238 0.000047388214 -441.799668569311 0.000000460927 -441.799669291202 -0.000000721891 -441.799669296651 -0.000000005450 -441.799669319093 -0.000000022442 -441.799669321527 -0.000000002434 -441.799669321544 -0.000000000017 -441.799669321562 -0.000000000018 -441.799669322 16 4.398759828930e+02 -2.171990313264e+03 7.173194229821e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.14438036e-01 -1.92359230e-01 5.38601721e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.020023971 -0.006124052 -0.002532844 0.004846738 -0.010651734 0.005356292 -0.002226180 -0.008471800 -0.002364838 0.011078358 -0.003526410 -0.001184722 0.004205274 -0.007393362 0.000053272 -0.009592774 0.006025601 0.003638731 0.000372108 -0.002766290 -0.000145721 -0.000964785 0.010281581 0.000052289 0.009870694 0.007876889 0.001471833 -0.011966042 -0.002866130 0.000315056 -0.005877793 0.008477604 -0.001042046 0.001368085 0.001203182 -0.000811020 -0.000846765 0.000913070 0.000575049 -0.003981380 0.001808566 -0.003911465 0.000199500 0.002168662 0.002395283 -0.000534113 -0.005782123 0.000320490 0.001161606 0.003358616 -0.000135578 -0.003654281 0.004424181 -0.003200047 -0.000702355 -0.004599188 -0.001301068 -0.004461545 0.003014802 0.003090001 -0.004531318 -0.000924674 -0.000121604 -0.003787004 0.003553008 -0.000517343 0.020023971 0.005264724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -441.803735277260 -441.803844326047 -0.000109048787 -441.803844074817 0.000000251230 -441.803844626286 -0.000000551469 -441.803772694223 0.000071932063 -441.803772777664 -0.000000083441 -441.803772752847 0.000000024817 -441.803772868967 -0.000000116120 -441.803772871833 -0.000000002865 -441.803772871908 -0.000000000075 -441.803772871944 -0.000000000036 -441.803772871939 0.000000000005 -441.803772872 12 4.394729510178e+02 -2.162796134249e+03 7.129549229889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -13.983629 -9.943059 -9.920928 -9.917778 -9.916830 -9.913287 -9.912024 -9.910601 -9.909533 -9.904149 -9.886491 -0.843763 -0.779620 -0.717282 -0.692968 -0.669111 -0.633727 -0.576174 -0.561815 -0.531216 -0.475364 -0.454692 -0.424203 -0.422154 -0.401297 -0.393269 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15988 0.83021 0.89287 0.76547 1.13189 0.91352 0.83172 0.28273 -0.03292 0.25436 1.17423 0.81420 0.72039 0.66689 0.87311 0.89905 0.91512 0.11195 0.18510 0.20488 1.17441 0.81387 0.75691 0.39191 0.91983 0.90528 0.74971 -0.09327 -0.21073 0.18850 1.17434 0.81382 0.74953 0.48726 0.90481 0.91832 0.78487 -0.07375 -0.13207 0.21695 1.17432 0.81423 0.73269 0.64956 0.89796 0.81849 0.92101 0.16792 0.12228 0.19036 1.17448 0.81390 0.76938 0.38706 0.88895 0.90314 0.74124 0.15065 -0.05330 0.19501 1.17438 0.81404 0.75097 0.55723 0.91483 0.93437 0.76697 0.05800 0.20711 0.25146 1.17439 0.81399 0.75241 0.56979 0.92011 0.93884 0.75203 0.02341 0.16834 0.25108 1.17420 0.81427 0.72525 0.71784 0.94108 0.87628 0.91570 0.25928 0.14903 0.20090 1.17443 0.81414 0.75718 0.52211 0.93772 0.91362 0.74743 0.14135 -0.02358 0.24006 1.17440 0.81414 0.75338 0.53400 0.92544 0.92242 0.76044 0.06994 0.05622 0.24557 0.50842 0.26077 0.51167 0.26787 0.51540 0.25447 0.50892 0.27055 0.51590 0.24670 0.51716 0.24288 0.50738 0.27331 0.50648 0.23528 0.50719 0.26509 0.51589 0.25483 0.51583 0.25552 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 N C C C C C C C C C C H H H H H H H H H H H -0.029741 -0.564932 0.403582 0.155921 -0.488818 0.029488 -0.429362 -0.364392 -0.773819 -0.224461 -0.255952 0.230810 0.220459 0.230124 0.220523 0.237399 0.239967 0.219309 0.258238 0.227718 0.229280 0.228659 0.00000 -8.51832257e-01 -1.59876315e-01 4.61551791e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1651 -0.4064 0.1173 2.2061 -68.3457 -55.6888 -67.8491 -0.9783 0.8150 -0.2548 -4.3845 8.2724 -3.8879 -0.9783 0.8150 -0.2548 -54.2877 -1.6577 -0.0358 -0.3918 -2.9817 -0.2068 5.1133 -1.7083 -1.0963 2.3511 -1340.4153 -797.6615 -111.1462 -13.1321 9.9334 -8.8868 -6.7916 -5.9134 0.2723 -325.8886 -261.9563 -160.6812 -1.5659 0.0175 -3.4816 0 -441.8037729 5.751E-9 2.571E-4 -3.2597488,6.1503252,-2.8905764,-0.7273755,0.6059542,-0.1894712 C01 [X(C10H11N1)] -0.8518323 -0.1598763 0.0461552 @ -0.000563774 0.000238771 0.000053827 -0.000315346 0.000381522 -0.000277844 0.000295027 -0.000161217 0.000095226 -0.000358774 0.000518217 -0.000174855 0.000117945 -0.000054023 -0.000478701 0.000790274 -0.000372844 0.000960019 0.000043109 -0.000258623 -0.000007467 0.000245063 -0.000167376 -0.000096942 -0.000556028 -0.000348112 -0.000493154 0.000076998 0.000197064 -0.000020387 -0.000161656 -0.000125372 0.000026853 0.000101254 -0.000124036 0.000128401 -0.000092264 0.000001148 0.000115679 0.000038582 0.000120408 0.000055959 0.000001592 -0.000145685 0.000026831 -0.000028088 0.000096312 0.000028387 -0.000009710 0.000011862 0.000007104 0.000187731 0.000140728 0.000024664 0.000083708 0.000211657 0.000036847 0.000080459 -0.000148719 0.000006364 0.000001730 0.000012016 -0.000011487 0.000022170 -0.000023697 -0.000005323 134.1137 AuxInfo=1/0/N:9,10,11,7,8,2,5,6,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:22N2CC3C3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s3;s4;s6;s7;s8s10;s2;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000231502 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:9,10,11,7,8,2,5,6,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:22N2CC3C3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s3;s4;s6;s7;s8s10;s2;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4847.inp" -scrdir="/scratch/" chk=000231502-Freq.chk nprocshared=4 mem=7GB #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 000231502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000960 0.000258 0.012094 0.004314 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.100983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.5644757279 132 308 132 39 39 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 22 22 22 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 0 134.1137 AuxInfo=1/0/N:9,10,11,7,8,2,5,6,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:22N2CC3C3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s3;s4;s6;s7;s8s10;s2;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.547495 0.000000 2.926613 1.520405 0.000000 2.479860 2.521448 1.429123 0.000000 1.491116 1.544345 2.513130 2.832739 0.000000 1.317270 2.845181 2.515270 1.497921 2.403765 0.000000 4.329777 2.575852 1.411130 2.454545 3.790943 3.812512 0.000000 3.749868 3.829862 2.458200 1.419416 4.222946 2.554727 2.820490 0.000000 2.422815 4.329786 3.883800 2.603558 3.799789 1.517921 5.047598 3.021317 0.000000 5.160338 3.869284 2.456022 2.839377 4.915478 4.336797 1.414688 2.444701 5.273065 0.000000 4.927664 4.358875 2.840170 2.460649 5.089396 3.846306 2.448425 1.411737 4.428006 1.414121 0.000000 2.871021 1.110353 2.152702 2.986063 2.172891 3.158806 3.102594 4.254961 4.484430 4.342437 4.806429 0.000000 3.490919 1.105411 2.180270 3.426200 2.193014 3.886091 2.735160 4.617742 5.392108 4.134987 4.903249 1.782003 0.000000 2.105145 2.192177 3.472847 3.868118 1.104148 3.265056 4.691731 5.276938 4.509855 5.904939 6.147766 2.467409 2.575665 0.000000 2.109115 2.190653 2.853907 3.163297 1.111673 2.884366 3.953519 4.406637 4.232262 5.000677 5.188185 3.093659 2.492511 1.779891 0.000000 4.987045 2.794311 2.170990 3.447048 4.162862 4.684894 1.096988 3.917470 6.011019 2.180006 3.442144 3.258264 2.529487 4.903752 4.297853 0.000000 4.070775 4.701513 3.452218 2.181701 4.848159 2.781032 3.915598 1.095120 2.664377 3.434249 2.171016 5.071589 5.568986 5.869436 5.021039 5.012578 0.000000 3.131398 4.977170 4.321343 2.939724 4.417177 2.178661 5.341898 2.964077 1.107285 5.352060 4.329793 5.306795 5.972922 5.223410 4.605179 6.365461 2.329699 0.000000 2.479533 4.777767 4.640774 3.506552 3.969539 2.141915 5.913147 4.097735 1.100255 6.278143 5.504648 4.856173 5.827882 4.450991 4.436276 6.806546 3.750431 1.791947 0.000000 3.196897 4.714757 4.145878 2.882169 4.479841 2.181998 5.174044 3.041211 1.106119 5.264503 4.350177 4.669642 5.805688 5.168959 5.054850 6.153984 2.600474 1.782236 1.801649 0.000000 6.231654 4.752850 3.445979 3.935176 5.888830 5.432496 2.179832 3.439024 6.343817 1.095811 2.180855 5.195627 4.842573 6.843540 5.922423 2.509363 4.340186 6.378678 7.362288 6.288148 0.000000 5.887383 5.454288 3.935785 3.451970 6.146076 4.730270 3.442372 2.178126 5.066263 2.180602 1.095616 5.876468 5.982904 7.213768 6.203271 4.348619 2.499724 4.805610 6.164239 4.889157 2.513924 0.000000 C10H11N 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 0 134.1137 AuxInfo=1/0/N:9,10,11,7,8,2,5,6,3,4,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:22N2CC3C3CC3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s3;s1s2;s1s4;s3;s4;s6;s7;s8s10;s2;s2;s5;s5;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8059644 1.0548258 0.6873668 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= 3916 NPrTT= 19965 LenC2= 3796 LenP2D= 13658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.65D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -441.634396150579 -441.694772514661 -0.060376364082 -441.778223859576 -0.083451344915 -441.537288871898 0.240934987678 -441.771536397223 -0.234247525325 -441.803762384693 -0.032225987470 -441.803821029042 -0.000058644349 -441.803833220808 -0.000012191766 -441.803834711575 -0.000001490767 -441.803772083059 0.000062628516 -441.803772171292 -0.000000088233 -441.803772185790 -0.000000014498 -441.803772243830 -0.000000058040 -441.803772251326 -0.000000007495 -441.803772251612 -0.000000000287 -441.803772251679 -0.000000000067 -441.803772251696 -0.000000000016 -441.803772252 17 4.394729624328e+02 -2.162796129266e+03 7.129549188535e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713839. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.26D-15 1.45D-09 XBig12= 3.37D+02 1.23D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.26D-15 1.45D-09 XBig12= 1.05D+02 2.67D+00. 66 vectors produced by pass 2 Test12= 5.26D-15 1.45D-09 XBig12= 3.33D-01 5.82D-02. 66 vectors produced by pass 3 Test12= 5.26D-15 1.45D-09 XBig12= 7.60D-05 8.01D-04. 36 vectors produced by pass 4 Test12= 5.26D-15 1.45D-09 XBig12= 1.29D-08 2.10D-05. 3 vectors produced by pass 5 Test12= 5.26D-15 1.45D-09 XBig12= 1.51D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 5.26D-15 1.45D-09 XBig12= 8.87D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.52D-15 Solved reduced A of dimension 305 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.141 -6.461 124.744 0.369 -1.383 60.351 286.989 -25.378 242.307 -0.308 -4.494 97.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT740.500S Wed Jan 3 10:33:42 2018 -13.98363 -9.94306 -9.92093 -9.91778 -9.91683 -9.91329 -9.91202 -9.91060 -9.90953 -9.90415 -9.88649 -0.84376 -0.77962 -0.71728 -0.69297 -0.66911 -0.63373 -0.57617 -0.56181 -0.53122 -0.47536 -0.45469 -0.42420 -0.42215 -0.40130 -0.39327 -0.37439 -0.36662 -0.35523 -0.34140 -0.33654 -0.33328 -0.31849 -0.31187 -0.29113 -0.26352 -0.22834 -0.21007 -0.18817 -0.07360 -0.04134 0.00458 0.08454 0.09818 0.10722 0.11035 0.11446 0.12448 0.12835 0.14387 0.14840 0.16256 0.16917 0.17391 0.18471 0.19087 0.19512 0.20449 0.22152 0.23031 0.24871 0.25444 0.26076 0.27277 0.28172 0.28528 0.29343 0.31496 0.32323 0.33389 0.34697 0.35190 0.35854 0.36463 0.37125 0.38313 0.38853 0.40338 0.41326 0.42077 0.42787 0.44229 0.44851 0.45937 0.48667 0.50278 0.53215 0.53382 0.55420 0.59061 0.61609 0.61809 0.63499 0.65764 0.69225 0.71840 0.74299 0.76960 0.81030 0.82605 0.90222 0.91721 0.91824 0.95043 0.96338 0.99049 1.01255 1.07756 1.08257 1.10367 1.11336 1.12790 1.15058 1.18654 1.19684 1.23140 1.27256 1.31812 1.35430 1.45835 1.48247 22.30731 22.51209 22.57256 22.57593 22.60707 22.64516 22.66065 22.68773 22.70281 22.78476 31.55215 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 N C C C C C C C C C C H H H H H H H H H H H -0.029746 -0.564919 0.403655 0.155831 -0.488815 0.029481 -0.429379 -0.364350 -0.773819 -0.224466 -0.255950 0.230805 0.220457 0.230123 0.220523 0.237399 0.239961 0.219310 0.258238 0.227721 0.229282 0.228659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.029746 -0.113656 0.403655 0.155831 -0.038170 0.029481 -0.191980 -0.124389 -0.068551 0.004816 -0.027291 0.00000 -8.54170872e-01 -1.44857595e-01 5.23421753e-02 1.43141140e+02 -6.46071594e+00 1.24744393e+02 3.68603334e-01 -1.38285140e+00 6.03506158e+01 -9.4694 -0.0009 -0.0007 -0.0004 8.0778 16.3884 100.7413 131.5442 189.6817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 100.7290 131.5292 189.6760 228.8889 270.7194 291.2784 398.2865 414.1170 440.6790 470.8078 482.8898 558.5847 608.1116 639.3704 697.7810 742.8365 773.3505 784.5470 856.9740 877.9168 891.8241 951.9973 987.5873 991.0280 1023.4727 1032.6848 1049.0019 1066.7703 1075.2985 1139.2568 1167.9994 1176.0669 1210.5260 1226.3693 1281.2634 1293.3319 1311.1391 1355.2932 1381.9386 1385.0151 1439.0706 1447.0551 1452.8972 1460.1510 1467.1411 1480.9727 1569.7754 1606.2281 1611.4830 2956.8454 2966.2324 2977.7304 3043.8369 3050.0424 3055.6414 3118.5733 3121.5113 3131.9402 3146.6238 3163.2813 2.9119 3.1958 1.1616 2.2836 3.2299 2.1961 3.4477 2.9736 3.4480 4.5875 4.6080 4.7083 3.0261 2.6251 4.5888 2.2787 1.6569 3.4632 3.2595 1.3404 2.0193 1.3873 2.1512 1.3391 1.9161 2.5816 1.7920 2.9583 2.3201 1.6311 1.1869 1.0635 1.9663 1.4226 1.3503 4.0842 1.4442 1.4509 2.2839 1.9605 2.0648 1.1872 1.1212 1.0650 1.0581 2.5538 5.7041 6.9601 6.5963 1.0699 1.0627 1.0385 1.0946 1.0955 1.0964 1.0870 1.0980 1.0883 1.0935 1.1002 0.0174 0.0326 0.0246 0.0705 0.1395 0.1098 0.3222 0.3005 0.3945 0.5991 0.6331 0.8656 0.6593 0.6323 1.3164 0.7408 0.5839 1.2559 1.4104 0.6087 0.9463 0.7408 1.2362 0.7749 1.1826 1.6221 1.1618 1.9835 1.5806 1.2473 0.9540 0.8666 1.6976 1.2606 1.3061 4.0251 1.4628 1.5702 2.5698 2.2158 2.5194 1.4647 1.3945 1.3378 1.3418 3.3001 8.2816 10.5798 10.0926 5.5113 5.5091 5.4252 5.9751 6.0043 6.0314 6.2288 6.3033 6.2895 6.3793 6.4866 0.2255 0.5905 2.6871 5.4553 1.2433 6.3210 2.5654 0.3951 0.6139 4.7249 4.3976 1.6890 5.6478 11.4876 3.7188 20.6842 52.9903 7.5676 4.3826 0.1893 7.0102 1.9738 4.0344 0.1224 5.3486 7.1399 2.7768 1.4936 3.5057 4.1261 0.4206 0.9410 3.2409 6.1100 2.1322 63.2819 5.6805 4.3300 14.1756 20.7134 2.1608 18.9125 7.2191 8.7453 19.4354 5.4768 19.2745 27.2433 13.5171 33.9541 35.4398 16.7735 36.8383 41.1333 20.7528 6.3552 14.1270 6.0945 28.7366 26.9959 7 6 6 6 6 6 6 6 6 6 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