Gaussian 09 GINC-KIMIK2032 CBGUSER 000254516 EM64L-G09RevD.01 14-Feb-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 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,12,7,11,10,9,8,13,6,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:29OOC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s4;s3;s5;s5;s8s10;s2s7;s9;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21903.inp" -scrdir="/scratch/" chk=000254516.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 000254516 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 4 6 13 29 4 5 9 8 10 11 7 16 17 13 18 19 12 20 14 21 12 22 15 23 24 25 26 15 27 28 1.3747 1.4619 1.4424 0.9757 1.4439 1.4183 1.4259 1.3779 1.4332 1.4301 1.5239 1.1034 1.1034 1.5272 1.1119 1.1118 1.4235 1.0825 1.3743 1.0921 1.3714 1.087 1.3743 1.0882 1.0903 1.1047 1.1045 1.4235 1.0878 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 4 13 4 4 5 1 1 3 3 3 10 1 1 1 7 7 16 6 6 6 13 13 18 4 4 12 3 3 14 5 5 12 5 5 15 8 8 10 2 2 2 7 7 25 9 9 15 11 11 14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 6 29 5 9 9 3 8 8 10 11 11 7 16 17 16 17 17 13 18 19 18 19 19 12 20 20 14 21 21 12 22 22 15 23 23 10 24 24 7 25 26 25 26 26 15 27 27 14 28 28 117.9862 110.1237 117.7068 122.4039 119.8893 112.1309 125.703 122.1661 119.634 118.63 121.7359 102.5027 108.5509 108.5231 112.9882 112.9947 110.7917 111.4359 110.5839 110.5265 109.9497 110.0353 104.0682 118.6981 122.624 118.6779 120.2387 118.2297 121.5315 120.4651 118.5315 121.0034 120.4544 118.6387 120.9069 121.33 118.0073 120.6627 103.8589 108.7961 108.9847 112.4409 112.4432 110.0455 120.1243 120.897 118.9787 120.6632 120.6612 118.6757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 4 4 4 29 29 29 5 5 9 9 4 4 9 9 4 4 5 5 1 1 3 3 3 3 11 11 3 3 10 10 1 1 1 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 4 4 20 20 3 3 21 21 5 5 22 22 5 5 23 23 9 9 27 27 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 4 4 6 6 6 13 13 13 4 4 4 4 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 3 8 7 16 17 7 25 26 1 8 1 8 10 11 10 11 14 21 14 21 12 20 12 20 12 22 12 22 15 23 15 23 13 18 19 13 18 19 13 18 19 2 25 26 2 25 26 2 25 26 10 24 10 24 15 27 15 27 8 24 8 24 14 28 14 28 11 28 11 28 179.9553 -0.0581 -179.9101 -60.1502 60.3352 -178.2954 61.7513 -58.2484 179.9832 -0.004 -0.0192 179.9936 0.0045 -179.9964 -179.9931 0.0059 179.9967 -0.0073 -0.0057 179.9902 -179.9856 0.0175 -0.0003 -179.9971 -0.001 179.996 -179.9999 -0.003 -0.0022 179.9997 179.9968 -0.0014 -178.9567 58.4278 -56.2723 64.4241 -58.1913 -172.8914 -62.3675 175.0171 60.317 -178.9219 -61.4737 63.4044 -55.943 61.5051 -173.6167 58.1123 175.5605 -59.5614 0.0041 -179.9967 -179.9989 0.0002 0.0017 179.9989 -179.9941 0.0031 -0.0035 179.9973 179.9996 0.0005 -0.0018 179.9997 179.9963 -0.0022 0.0021 -179.9993 -179.9952 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6303 LenP2D= 21102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.12D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00429 0.00861 0.00876 0.01663 0.01707 0.01741 0.01888 0.01923 0.01958 0.01976 0.02029 0.02034 0.02079 0.02096 0.02102 0.02129 0.02176 0.02246 0.02267 0.03670 0.04633 0.05417 0.05475 0.05655 0.06116 0.08293 0.10966 0.11307 0.11991 0.13455 0.13472 0.14527 0.16000 0.16000 0.16000 0.16002 0.16062 0.16153 0.16846 0.21502 0.22015 0.22088 0.22370 0.22437 0.23503 0.23941 0.24550 0.25329 0.27116 0.29650 0.30564 0.31949 0.32407 0.33085 0.33165 0.33213 0.33299 0.33625 0.34508 0.34760 0.34860 0.35010 0.35070 0.35137 0.35209 0.36527 0.37459 0.38892 0.39344 0.40077 0.40816 0.41707 0.42522 0.45253 0.48153 0.48642 0.49501 0.49855 0.52686 0.56016 RFO step: Lambda=-7.48328637D-08. 1 2 3 0.00151175 0.00000297 0.00000000 0.00000340 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.65210 2.78086 2.77986 1.87113 2.72908 2.73500 2.70537 2.64742 2.71338 2.71054 2.89313 2.09913 2.09914 2.89648 2.08735 2.08732 2.70294 2.06620 2.64209 2.06647 2.63451 2.07070 2.64016 2.07234 2.07051 2.10263 2.10274 2.70310 2.07032 2.07069 2.05851 1.91221 2.06757 2.12941 2.08621 2.00303 2.16950 2.11065 2.08766 2.06888 2.12664 1.86110 1.91028 1.91043 1.94390 1.94345 1.89431 1.95405 1.91236 1.91231 1.90427 1.90366 1.87548 2.08927 2.11577 2.07815 2.10248 2.06949 2.11122 2.09728 2.08022 2.10569 2.11158 2.07062 2.10099 2.11394 2.07247 2.09677 1.85385 1.93444 1.93499 1.92531 1.92521 1.89038 2.09992 2.09472 2.08854 2.09730 2.09696 2.08892 3.13889 -0.00259 -3.13526 -1.03050 1.04362 -3.13563 1.05604 -1.04392 -3.14129 0.00020 0.00037 -3.14133 -0.00018 3.14137 3.14135 -0.00028 -3.14138 0.00035 0.00028 -3.14118 3.14142 -0.00037 -0.00005 3.14134 0.00002 -3.14144 -3.14153 0.00019 0.00015 -3.14153 -3.14149 0.00002 3.13927 1.02408 -1.02952 1.05621 -1.05899 -3.11258 -1.06092 3.10707 1.05347 3.13631 -1.04942 1.03825 -1.02701 1.07044 -3.12507 1.01693 3.11438 -1.08113 -0.00011 3.14114 -3.14151 -0.00025 -0.00013 3.14123 3.14132 -0.00050 0.00012 -3.14113 3.14159 0.00034 0.00000 -3.14144 -3.14151 0.00024 -0.00001 3.14143 -3.14138 0.00006 -0.00007 0.00007 -0.00002 0.00003 0.00003 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00013 -0.00008 -0.00005 0.00009 -0.00014 -0.00001 -0.00005 0.00012 0.00006 0.00003 0.00002 -0.00002 -0.00005 0.00007 0.00008 0.00017 0.00002 0.00000 0.00002 -0.00006 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00010 0.00002 0.00003 -0.00004 0.00015 -0.00004 -0.00005 0.00009 -0.00008 0.00004 0.00003 0.00006 0.00002 -0.00008 -0.00001 -0.00004 -0.00006 0.00001 -0.00002 0.00012 0.00022 -0.00004 0.00008 0.00019 -0.00012 -0.00036 0.00000 0.00005 -0.00005 -0.00006 -0.00010 0.00016 0.00000 -0.00009 0.00010 -0.00007 -0.00007 0.00014 -0.00005 -0.00004 0.00008 0.00004 0.00006 -0.00007 -0.00001 -0.00004 0.00003 -0.00001 0.00017 -0.00016 0.00003 0.00016 -0.00019 -0.00005 -0.00006 -0.00026 -0.00028 -0.00019 -0.00238 -0.00242 -0.00245 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00154 -0.00191 -0.00149 -0.00149 -0.00186 -0.00144 -0.00163 -0.00200 -0.00158 -0.00190 -0.00182 -0.00182 -0.00167 -0.00159 -0.00159 -0.00207 -0.00198 -0.00199 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00020 -0.00004 0.00005 0.00007 -0.00004 0.00004 0.00001 -0.00004 -0.00001 -0.00014 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00004 -0.00024 0.00007 -0.00004 -0.00003 0.00011 0.00002 -0.00013 0.00000 0.00003 -0.00003 -0.00005 0.00001 0.00009 0.00003 0.00001 -0.00008 -0.00009 -0.00007 -0.00001 0.00006 -0.00007 0.00020 0.00007 0.00002 -0.00009 -0.00001 0.00003 -0.00002 -0.00004 -0.00003 0.00007 0.00000 0.00002 -0.00002 0.00003 -0.00010 0.00007 -0.00013 0.00009 0.00000 0.00006 0.00004 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-0.00011 -0.00006 -0.00004 0.00003 0.00004 -0.00001 0.00003 0.00014 -0.00010 0.00007 0.00025 -0.00019 -0.00017 0.00006 0.00007 -0.00014 -0.00007 -0.00007 0.00014 -0.00004 -0.00012 0.00016 -0.00007 -0.00006 0.00013 -0.00002 -0.00014 0.00016 -0.00009 0.00015 -0.00007 0.00005 0.00000 -0.00003 0.00002 0.00017 -0.00019 0.00002 0.00017 -0.00019 0.00026 0.00034 0.00002 0.00001 0.00005 -0.00396 -0.00404 -0.00406 0.00004 -0.00003 0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00004 0.00008 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00232 -0.00265 -0.00243 -0.00226 -0.00259 -0.00237 -0.00233 -0.00266 -0.00243 -0.00281 -0.00266 -0.00267 -0.00269 -0.00253 -0.00255 -0.00285 -0.00270 -0.00271 -0.00001 0.00000 -0.00006 -0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.65195 2.78093 2.77975 1.87112 2.72923 2.73482 2.70540 2.64738 2.71346 2.71059 2.89302 2.09915 2.09911 2.89639 2.08738 2.08737 2.70304 2.06623 2.64207 2.06646 2.63444 2.07071 2.64012 2.07235 2.07051 2.10262 2.10279 2.70317 2.07033 2.07070 2.05851 1.91212 2.06760 2.12932 2.08627 2.00306 2.16956 2.11056 2.08772 2.06893 2.12653 1.86104 1.91025 1.91046 1.94393 1.94344 1.89434 1.95418 1.91226 1.91238 1.90452 1.90348 1.87531 2.08933 2.11584 2.07802 2.10241 2.06942 2.11136 2.09724 2.08010 2.10585 2.11151 2.07057 2.10111 2.11393 2.07233 2.09693 1.85376 1.93459 1.93492 1.92536 1.92521 1.89035 2.09994 2.09489 2.08836 2.09732 2.09713 2.08874 3.13915 -0.00225 -3.13525 -1.03050 1.04367 -3.13958 1.05200 -1.04798 -3.14124 0.00016 0.00043 -3.14135 -0.00017 3.14138 3.14134 -0.00030 -3.14139 0.00036 0.00029 -3.14114 3.14137 -0.00038 -0.00002 3.14142 0.00003 -3.14144 -3.14151 0.00020 0.00016 -3.14153 -3.14148 0.00002 3.13695 1.02143 -1.03194 1.05394 -1.06158 -3.11495 -1.06325 3.10441 1.05104 3.13350 -1.05209 1.03558 -1.02970 1.06790 -3.12762 1.01407 3.11167 -1.08384 -0.00012 3.14114 -3.14157 -0.00030 -0.00013 3.14124 3.14130 -0.00052 0.00012 -3.14115 -3.14159 0.00033 0.00000 -3.14145 -3.14150 0.00024 -0.00002 3.14143 -3.14139 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.007722 0.001512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.904232e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 4 6 13 29 4 5 9 8 10 11 7 16 17 13 18 19 12 20 14 21 12 22 15 23 24 25 26 15 27 28 1.4034 1.4716 1.471 0.9902 1.4442 1.4473 1.4316 1.401 1.4359 1.4344 1.531 1.1108 1.1108 1.5327 1.1046 1.1046 1.4303 1.0934 1.3981 1.0935 1.3941 1.0958 1.3971 1.0966 1.0957 1.1127 1.1127 1.4304 1.0956 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 4 13 4 4 5 1 1 3 3 3 10 1 1 1 7 7 16 6 6 6 13 13 18 4 4 12 3 3 14 5 5 12 5 5 15 8 8 10 2 2 2 7 7 25 9 9 15 11 11 14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 6 29 5 9 9 3 8 8 10 11 11 7 16 17 16 17 17 13 18 19 18 19 19 12 20 20 14 21 21 12 22 22 15 23 23 10 24 24 7 25 26 25 26 26 15 27 27 14 28 28 117.9441 109.5615 118.463 122.0059 119.5311 114.7651 124.3034 120.9316 119.6143 118.5382 121.8475 106.6331 109.4511 109.4593 111.3771 111.3513 108.5357 111.9588 109.5703 109.5674 109.1066 109.0719 107.4572 119.7061 121.2245 119.0694 120.4633 118.5729 120.9639 120.165 119.1878 120.6472 120.9845 118.6379 120.3776 121.12 118.7436 120.1363 106.2178 110.8351 110.8666 110.312 110.3064 108.3107 120.3166 120.0186 119.6648 120.1664 120.147 119.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 4 4 4 29 29 29 5 5 9 9 4 4 9 9 4 4 5 5 1 1 3 3 3 3 11 11 3 3 10 10 1 1 1 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 4 4 20 20 3 3 21 21 5 5 22 22 5 5 23 23 9 9 27 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 4 4 6 6 6 13 13 13 4 4 4 4 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 3 8 7 16 17 7 25 26 1 8 1 8 10 11 10 11 14 21 14 21 12 20 12 20 12 22 12 22 15 23 15 23 13 18 19 13 18 19 13 18 19 2 25 26 2 25 26 2 25 26 10 24 10 24 15 27 15 27 8 24 8 24 14 28 14 28 11 28 11 179.8452 -0.1484 -179.6374 -59.0434 59.7948 -179.6582 60.5067 -59.8124 -179.9826 0.0113 0.0211 -179.985 -0.0104 179.9874 179.986 -0.0162 -179.9878 0.0202 0.016 -179.9761 179.9902 -0.0213 -0.0031 179.9855 0.0014 -179.9915 -179.9963 0.0108 0.0085 -179.9963 -179.9938 0.0014 179.8672 58.6755 -58.9869 60.5162 -60.6756 -178.3379 -60.7863 178.022 60.3596 179.6973 -60.1276 59.4875 -58.8436 61.3315 -179.0534 58.2656 178.4406 -61.9443 -0.0063 179.9743 -179.9951 -0.0145 -0.0075 179.9795 179.9843 -0.0286 0.0071 -179.9732 -180.0001 0.0195 -0.0001 -179.9912 -179.9953 0.0136 -0.0005 179.9907 -179.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,7,11,10,9,8,13,6,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:29OOC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s4;s3;s5;s5;s8s10;s2s7;s9;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.660977 0.000000 2.338888 6.942398 0.000000 1.374746 5.975762 1.443908 0.000000 3.642435 8.296837 1.418283 2.449633 0.000000 1.461869 3.721424 3.700430 2.431692 4.876738 0.000000 2.328931 2.338461 4.639760 3.638391 5.970822 1.523910 0.000000 2.449415 6.591420 2.470231 1.377941 2.838318 2.870041 4.339848 0.000000 2.726829 6.816256 1.425928 2.514919 2.461788 4.185901 4.688385 3.777783 0.000000 4.167770 8.752314 2.464943 2.798494 1.433247 5.098619 6.422156 2.436639 3.769906 0.000000 4.788003 9.352876 2.449536 3.757472 1.430053 6.132360 7.074476 4.268259 2.814137 2.501093 0.000000 3.714070 8.012910 2.830309 2.410141 2.434775 4.291672 5.746667 1.423478 4.256152 1.371416 3.748443 0.000000 3.723965 1.442427 6.062783 4.919776 7.335325 2.521088 1.527239 5.342656 6.207136 7.619541 8.511442 6.763869 0.000000 4.101089 8.042327 2.428141 3.762100 2.825130 5.560121 6.001321 4.898368 1.374329 4.258198 2.431158 5.079807 7.527232 0.000000 4.962099 9.240515 2.806851 4.250087 2.434361 6.405823 7.083597 5.094095 2.424625 3.751671 1.374324 4.869133 8.589055 1.423493 0.000000 2.093062 4.118816 4.035563 2.710306 5.069069 1.103398 2.202989 2.820781 4.678429 5.111268 6.375370 4.182956 2.849737 6.027790 6.766027 0.000000 2.092718 4.120799 4.036345 2.711192 5.070183 1.103413 2.203080 2.822254 4.678770 5.112731 6.376356 4.184584 2.833531 6.028168 6.766709 1.816416 0.000000 2.558013 2.546804 4.673896 3.871666 6.036978 2.179444 1.111870 4.729223 4.522741 6.625226 7.031605 6.081715 2.174276 5.759608 6.914102 2.550130 3.118458 0.000000 2.538636 2.566258 4.651181 3.856235 6.016831 2.178645 1.111779 4.722717 4.492636 6.611467 7.007772 6.073943 2.175304 5.728338 6.885763 3.116457 2.562499 1.753074 0.000000 2.771410 6.205719 3.465320 2.163106 3.920254 2.602371 4.124772 1.082545 4.674745 3.399141 5.350297 2.162679 4.851153 5.877758 6.158489 2.369379 2.370936 4.650570 4.651445 0.000000 2.361377 5.886142 2.167710 2.728369 3.438382 3.717635 3.899984 4.101873 1.092050 4.630620 3.905993 4.876222 5.425311 2.156648 3.427721 4.321218 4.321215 3.654881 3.621207 4.823276 0.000000 5.253985 9.834908 3.439296 3.885501 2.173510 6.167465 7.506937 3.427721 4.632261 1.087030 2.717258 2.144335 8.686596 4.882639 4.085160 6.137593 6.139140 7.703343 7.689898 4.299286 5.573361 0.000000 5.755646 10.369865 3.429750 4.619864 2.172813 7.040434 8.068778 4.892614 3.902370 2.718363 1.088250 4.083285 9.473507 3.424827 2.146969 7.217055 7.218190 8.053931 8.031649 5.951840 4.994173 2.480329 0.000000 4.600573 8.621493 3.920443 3.385224 3.430364 4.933772 6.442968 2.161641 5.346341 2.143524 4.641070 1.090313 7.294179 6.148386 5.847483 4.697145 4.698907 6.847438 6.843937 2.455003 5.946079 2.487382 4.795412 0.000000 4.116844 2.080331 6.407261 5.188240 7.609506 2.819692 2.200200 5.440457 6.674124 7.773209 8.836973 6.830240 1.104698 8.008831 9.003532 2.704252 3.231417 2.556878 3.112582 4.836923 5.963227 8.814638 9.759254 7.265501 0.000000 4.114170 2.082531 6.400516 5.190929 7.606202 2.834917 2.200043 5.455901 6.656771 7.779391 8.827797 6.844952 1.104455 7.987787 8.986781 3.278724 2.702947 3.110574 2.545693 4.863183 5.941784 8.821551 9.752364 7.286998 1.810136 0.000000 4.758802 8.233782 3.422952 4.657027 3.912659 6.180318 6.383315 5.875884 2.146498 5.345830 3.403376 6.146617 7.901366 1.087804 2.170271 6.705997 6.706165 6.040948 6.007313 6.810334 2.504021 5.949855 4.307870 7.221577 8.439917 8.413364 0.000000 6.019474 10.188948 3.896213 5.339630 3.428853 7.471220 8.086257 6.161568 3.398322 4.643105 2.145534 5.846321 9.602598 2.168437 1.089608 7.837470 7.838119 7.870538 7.841196 7.231923 4.314156 4.796302 2.488956 6.777027 10.034215 10.014920 2.473369 0.000000 5.544348 0.975703 7.853317 6.823566 9.186749 4.484893 3.217153 7.333680 7.777120 9.570909 10.278722 8.756511 2.000251 9.013088 10.200032 4.786469 4.772714 3.467838 3.469864 6.847194 6.857591 10.646424 11.283041 9.293387 2.362251 2.343409 9.208214 11.156143 0.000000 1.2392727 0.2806245 0.2298256 -9.90666 -9.90507 -9.90003 -9.89849 -9.89695 -9.89690 -9.89580 -9.89537 -9.89355 -9.89055 -0.98041 -0.93897 -0.79365 -0.74672 -0.72593 -0.68860 -0.67251 -0.64898 -0.62216 -0.56041 -0.55744 -0.53780 -0.52618 -0.47751 -0.46896 -0.45530 -0.44896 -0.44811 -0.42011 -0.40500 -0.39785 -0.37777 -0.37475 -0.35614 -0.35507 -0.35462 -0.34121 -0.32748 -0.31396 -0.30471 -0.29570 -0.29076 -0.28108 -0.27634 -0.27333 -0.22715 -0.22055 -0.21828 -0.17777 -0.05550 -0.03322 0.00706 0.03384 0.05219 0.06157 0.08267 0.09739 0.11228 0.12014 0.12750 0.13419 0.14322 0.14366 0.14611 0.15109 0.15468 0.17419 0.17930 0.18293 0.19334 0.19691 0.20843 0.22566 0.23001 0.23357 0.23993 0.25389 0.26061 0.26153 0.27016 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H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85936 0.94219 0.90234 0.97211 1.17460 1.30413 0.14463 0.37385 0.46052 1.13232 0.85952 0.94417 0.90586 0.98879 1.10338 1.36177 0.20421 0.40369 0.53580 1.17427 0.81375 0.75099 0.47144 0.91436 0.92166 0.80158 -0.13151 -0.03559 0.21950 1.17439 0.81381 0.77731 0.27268 0.80456 0.94054 0.81461 -0.07403 0.01281 0.19307 1.17434 0.81381 0.75777 0.42382 0.92233 0.92720 0.76998 -0.30929 -0.11485 0.20189 1.17440 0.81414 0.74692 0.62562 0.74458 0.88412 0.96559 0.03241 0.11393 0.19135 1.17426 0.81417 0.72624 0.61837 0.85014 0.88015 0.94604 0.04811 0.12619 0.21250 1.17425 0.81415 0.74332 0.52078 0.93389 0.91428 0.82087 0.10944 0.09085 0.29153 1.17435 0.81398 0.75376 0.53126 0.96241 0.91342 0.75345 0.15662 0.07018 0.23129 1.17432 0.81404 0.74989 0.53078 0.94399 0.91084 0.78724 0.20663 0.09250 0.25343 1.17435 0.81399 0.75367 0.52907 0.93159 0.93293 0.76597 0.16223 0.11608 0.24784 1.17437 0.81409 0.75249 0.52390 0.91737 0.94397 0.76137 -0.03774 0.13952 0.24277 1.17439 0.81426 0.74541 0.60567 0.83330 0.80532 0.95485 0.09368 0.08698 0.22085 1.17437 0.81412 0.75392 0.51765 0.91794 0.94401 0.76307 -0.04957 0.16049 0.24610 1.17438 0.81413 0.75508 0.51472 0.92886 0.93475 0.75863 0.08154 0.03409 0.24212 0.51654 0.27350 0.51656 0.27463 0.50605 0.25628 0.50613 0.25697 0.52114 0.22767 0.51376 0.21444 0.51990 0.24087 0.51987 0.23919 0.51929 0.25683 0.51900 0.29027 0.51907 0.28982 0.51978 0.24816 0.51949 0.25255 0.49765 0.15998 2.2080 -2.5207 0.2315 3.3590 -65.9970 -82.9462 -93.0705 -11.8518 1.5404 -1.8045 14.6742 -2.2750 -12.3993 -11.8518 1.5404 -1.8045 78.0952 -9.2416 -27.4915 -29.4361 -52.2928 -3.9323 7.5666 -4.1377 -9.2851 1.2522 -3356.0137 -1081.1905 -143.3598 -179.5369 -19.1225 25.9645 38.9119 -62.5670 68.5830 -999.6348 -839.5586 -243.8900 4.0494 -19.4249 20.8926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,7,11,10,9,8,13,6,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:29OOC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s4;s3;s5;s5;s8s10;s2s7;s9;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808144 0.000000 2.398599 7.179810 0.000000 1.403433 6.127376 1.444167 0.000000 3.727487 8.535536 1.447300 2.484468 0.000000 1.471568 3.788563 3.754758 2.463884 4.947091 0.000000 2.408147 2.402650 4.793158 3.730696 6.134343 1.530977 0.000000 2.479603 6.667076 2.475522 1.400954 2.854921 2.886098 4.386629 0.000000 2.791484 7.145350 1.431620 2.515299 2.487319 4.262497 4.895957 3.792082 0.000000 4.246194 8.919156 2.492029 2.845199 1.435860 5.155338 6.543872 2.459799 3.796511 0.000000 4.875373 9.638181 2.477012 3.788982 1.434355 6.210000 7.262779 4.289014 2.838230 2.508492 0.000000 3.765915 8.097068 2.852081 2.448371 2.452958 4.315977 5.809682 1.430332 4.283510 1.394121 3.774314 0.000000 3.794084 1.471040 6.189400 4.987389 7.458719 2.539328 1.532749 5.344159 6.407401 7.686039 8.666010 6.764711 0.000000 4.189605 8.423380 2.456395 3.787860 2.854336 5.660609 6.241131 4.931883 1.398134 4.290049 2.450817 5.122284 7.764691 0.000000 5.060875 9.594180 2.845989 4.289801 2.464261 6.506161 7.311875 5.133830 2.453548 3.784098 1.397110 4.917195 8.801027 1.430417 0.000000 2.118509 4.146333 4.088771 2.746614 5.130927 1.110810 2.194894 2.826579 4.758767 5.154454 6.446182 4.190064 2.817544 6.131056 6.865000 0.000000 2.118621 4.143970 4.093828 2.752079 5.138047 1.110820 2.194577 2.835131 4.761070 5.163327 6.452802 4.199488 2.819300 6.133877 6.869849 1.803421 0.000000 2.634015 2.621596 4.852115 3.970322 6.229980 2.167231 1.104579 4.783363 4.764549 6.771141 7.256977 6.161947 2.162815 6.040068 7.182684 2.532918 3.101721 0.000000 2.636554 2.616214 4.859138 3.975838 6.238138 2.167182 1.104563 4.788744 4.770826 6.779189 7.265718 6.168770 2.162356 6.047101 7.190952 3.101957 2.530444 1.781062 0.000000 2.767802 6.185476 3.474169 2.178599 3.947955 2.574838 4.096401 1.093385 4.689812 3.436928 5.382188 2.181983 4.773440 5.915551 6.206298 2.327291 2.335676 4.625034 4.628525 0.000000 2.423820 6.255882 2.177805 2.732857 3.470581 3.810173 4.135198 4.127623 1.093527 4.666648 3.931703 4.912643 5.667795 2.173432 3.452119 4.421865 4.421477 3.923006 3.927209 4.846413 0.000000 5.341716 10.002375 3.480979 3.940966 2.190201 6.228445 7.633635 3.455901 4.674032 1.095767 2.739626 2.168340 8.750156 4.928042 4.131062 6.181713 6.191012 7.858331 7.866852 4.341892 5.622018 0.000000 5.851472 10.646412 3.467028 4.664279 2.183517 7.122679 8.255793 4.922905 3.934863 2.729735 1.096637 4.116794 9.619571 3.449054 2.168896 7.289897 7.297415 8.278679 8.287888 5.995256 5.028322 2.502237 0.000000 4.652923 8.659603 3.947619 3.431007 3.449307 4.954385 6.482938 2.180278 5.379121 2.162832 4.667263 1.095667 7.259755 6.194546 5.897280 4.696283 4.706020 6.903125 6.909508 2.488476 5.989218 2.502782 4.827108 0.000000 4.129328 2.136894 6.452797 5.185559 7.643032 2.799385 2.184346 5.367718 6.796719 7.748789 8.898649 6.745505 1.112665 8.165013 9.127119 2.619435 3.184311 2.516771 3.091030 4.694527 6.136399 8.782391 9.808699 7.145670 0.000000 4.127555 2.137333 6.454260 5.184796 7.644922 2.794208 2.184319 5.365411 6.799318 7.749520 8.901823 6.744384 1.112724 8.168816 9.131107 3.173267 2.615671 3.091448 2.520256 4.689634 6.138518 8.783447 9.811978 7.143563 1.803917 0.000000 4.834633 8.646137 3.450151 4.676945 3.949854 6.276631 6.628267 5.909221 2.165101 5.385604 3.437895 6.193245 8.160144 1.095568 2.190337 6.809033 6.810559 6.329254 6.335541 6.844965 2.508867 6.005823 4.348049 7.272662 8.622504 8.626898 0.000000 6.127566 10.575959 3.941702 5.385563 3.457467 7.582031 8.333848 6.204362 3.440492 4.671408 2.165714 5.893758 9.837538 2.190734 1.095764 7.945850 7.950684 8.162599 8.171103 7.283658 4.352532 4.834751 2.501992 6.824333 10.178578 10.183214 2.515323 0.000000 5.681611 0.990157 8.072710 6.954477 9.398326 4.542554 3.280034 7.373115 8.102593 9.697860 10.542695 8.794405 2.029715 9.395392 10.545738 4.787009 4.783486 3.538501 3.531383 6.786474 7.232127 10.768508 11.532900 9.274914 2.414365 2.410640 9.633669 11.538881 0.000000 1.2622277 0.2660166 0.2206481 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6274 LenP2D= 20929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.34D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.105581275657 -653.175655573518 -0.070074297861 -653.330131462706 -0.154475889188 -653.341895102164 -0.011763639458 -653.352690957906 -0.010795855742 -653.354947755030 -0.002256797124 -653.354987144023 -0.000039388993 -653.354994543365 -0.000007399342 -653.355105935628 -0.000111392264 -653.355106098916 -0.000000163287 -653.355106146164 -0.000000047248 -653.355106294526 -0.000000148362 -653.355106300341 -0.000000005815 -653.355106300453 -0.000000000112 -653.355106300515 -0.000000000062 -653.355106300534 -0.000000000019 -653.355106301 16 6.507025391750e+02 -3.349000750971e+03 1.131941385401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.68689187e-01 -9.91708809e-01 9.10858371e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007870164 0.003312717 -0.000127691 0.005881122 0.020000396 -0.001552940 0.008069786 -0.003228891 0.000561759 -0.007946701 0.018706366 -0.002302117 -0.013081279 -0.005677251 0.000333796 -0.003956204 0.014161301 -0.001621321 0.003884979 -0.002600618 0.000298309 -0.003468183 -0.009644936 0.001004910 0.018107334 -0.006708788 0.001183299 -0.013061072 0.008928903 -0.001305825 -0.001073719 -0.014516332 0.001635576 0.009112282 -0.012959103 0.001718313 -0.000793902 0.005800153 -0.000184722 -0.010757923 0.009719917 -0.001384008 -0.003465290 0.016190514 -0.001917054 0.003394824 -0.003816505 0.002121543 0.003489687 -0.004226163 -0.001149302 0.001263978 -0.006821186 0.000616527 0.001257386 -0.006833291 0.000771222 0.006771754 -0.003256983 0.000549344 0.000487148 0.000704984 -0.000070511 -0.005359439 -0.002799880 0.000169169 -0.005192169 -0.002056311 0.000091654 -0.001424836 -0.003652681 0.000372010 -0.005155880 -0.006678785 0.002836142 -0.004961505 -0.006980232 -0.002026203 0.001448052 0.005055450 -0.000526221 -0.004123596 0.001886884 -0.000313086 0.012783202 -0.002009650 0.000217431 0.020000396 0.006649179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.362894233911 -653.362911685700 -0.000017451790 -653.362911797178 -0.000000111478 -653.362911803522 -0.000000006344 -653.362911885292 -0.000000081769 -653.362911888724 -0.000000003432 -653.362911888829 -0.000000000105 -653.362911888834 -0.000000000005 -653.362911889 8 6.500617959705e+02 -3.324961182194e+03 1.120263555707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85936 0.94271 0.90945 0.95829 1.16858 1.30580 0.15703 0.37796 0.46299 1.13238 0.85947 0.94662 0.91801 0.96794 1.10439 1.35814 0.20519 0.41935 0.53565 1.17431 0.81378 0.74963 0.48967 0.90329 0.91898 0.79852 -0.15225 -0.05342 0.22227 1.17444 0.81384 0.77411 0.31585 0.79609 0.92619 0.81185 -0.07927 0.02373 0.19908 1.17437 0.81384 0.75701 0.44006 0.91151 0.92244 0.76869 -0.30320 -0.12443 0.20388 1.17441 0.81418 0.74390 0.62626 0.74720 0.87525 0.96149 0.03078 0.12588 0.17491 1.17425 0.81419 0.72655 0.61313 0.84480 0.88511 0.94985 0.04017 0.12371 0.23002 1.17429 0.81416 0.74390 0.53480 0.93007 0.90394 0.81102 0.10528 0.08065 0.29266 1.17438 0.81401 0.75325 0.54785 0.95452 0.90890 0.74967 0.15550 0.07766 0.23631 1.17435 0.81406 0.74930 0.54860 0.93600 0.90631 0.78112 0.20338 0.08666 0.25639 1.17438 0.81402 0.75258 0.54808 0.92523 0.92488 0.76254 0.15086 0.11821 0.25208 1.17440 0.81411 0.75227 0.53623 0.90981 0.93802 0.75759 -0.03113 0.14131 0.24663 1.17442 0.81429 0.74223 0.61262 0.80368 0.82177 0.94969 0.07984 0.10808 0.20609 1.17441 0.81415 0.75375 0.52928 0.91010 0.93713 0.75822 -0.04600 0.15679 0.24983 1.17442 0.81415 0.75494 0.52635 0.92576 0.92392 0.75432 0.08621 0.03308 0.24592 0.51391 0.28408 0.51391 0.28379 0.50933 0.25519 0.50931 0.25516 0.51715 0.23813 0.51306 0.21714 0.51574 0.24815 0.51608 0.24761 0.51647 0.26177 0.51526 0.29866 0.51525 0.29918 0.51621 0.25652 0.51628 0.25820 0.49004 0.16537 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.274497 -0.447153 0.135238 0.244096 0.435842 -0.274257 -0.401779 -0.390762 -0.372056 -0.456167 -0.422849 -0.239246 -0.312713 -0.237664 -0.239067 0.202010 0.202295 0.235478 0.235522 0.244722 0.269797 0.236105 0.236310 0.221764 0.186079 0.185569 0.227265 0.225520 0.344596 0.00000 7.36709923e-01 -1.05816559e+00 1.34491602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8725 -2.6896 0.3418 3.2950 -67.4237 -82.6457 -93.5571 -13.0002 2.1898 -1.8246 13.7851 -1.4369 -12.3482 -13.0002 2.1898 -1.8246 63.1467 -11.3085 -26.7331 -29.3402 -64.8252 1.2524 8.7612 -5.1617 -9.0771 1.4512 -3637.4966 -1065.6415 -143.8687 -247.1634 9.6960 58.2988 37.6984 -66.3689 67.5408 -1031.9534 -885.3053 -242.7246 1.9919 -20.5154 32.4955 0 -653.3629119 9.944E-9 3.355E-5 10.2488931,-1.0682837,-9.1806094,-9.6653416,1.6280537,-1.3565604 C01 [X(C13H14O2)] 0.7367099 -1.0581656 0.1344916 @ -0.000116574 0.000040025 0.000003843 -0.000047684 0.000015275 -0.000045072 -0.000122025 -0.000048410 0.000002125 0.000141867 0.000025068 -0.000003827 0.000078134 0.000050549 -0.000002987 0.000115664 -0.000047616 -0.000001571 -0.000032651 -0.000012104 0.000009996 -0.000032364 0.000035849 0.000000755 0.000019185 0.000028586 -0.000006123 0.000004872 -0.000037141 0.000008612 -0.000009837 0.000014636 -0.000001987 -0.000034680 0.000001552 0.000004782 0.000002998 0.000023015 0.000012863 0.000025875 -0.000010780 -0.000003892 -0.000015302 -0.000023530 -0.000001185 -0.000011917 -0.000003546 -0.000001247 -0.000014979 0.000001891 0.000006163 -0.000007567 -0.000001361 0.000000563 0.000011186 -0.000005655 -0.000008926 0.000003547 -0.000019885 0.000009297 0.000000196 -0.000010118 -0.000003998 -0.000009434 0.000019580 0.000003048 0.000002403 -0.000006611 0.000001467 0.000022448 0.000003648 0.000008359 0.000011126 -0.000014542 0.000000546 0.000001311 -0.000014617 -0.000003799 -0.000015627 0.000006184 -0.000008610 0.000012087 0.000017607 -0.000006501 0.000017744 -0.000027549 0.000027308 188.13789999999995 AuxInfo=1/0/N:15,14,12,7,11,10,9,8,13,6,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:29OOC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s4;s3;s5;s5;s8s10;s2s7;s9;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000254516 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,12,7,11,10,9,8,13,6,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:29OOC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s4;s3;s5;s5;s8s10;s2s7;s9;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22432.inp" -scrdir="/scratch/" chk=000254516-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 000254516 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000052 0.015994 0.005665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.2729123353 178 416 178 54 54 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,7,11,10,9,8,13,6,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:29OOC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s4;s3;s5;s5;s8s10;s2s7;s9;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808144 0.000000 2.398600 7.179810 0.000000 1.403433 6.127376 1.444167 0.000000 3.727487 8.535535 1.447299 2.484467 0.000000 1.471568 3.788562 3.754758 2.463884 4.947091 0.000000 2.408147 2.402650 4.793158 3.730696 6.134343 1.530976 0.000000 2.479604 6.667076 2.475523 1.400954 2.854921 2.886099 4.386629 0.000000 2.791484 7.145350 1.431620 2.515300 2.487319 4.262497 4.895957 3.792083 0.000000 4.246194 8.919156 2.492030 2.845199 1.435859 5.155339 6.543872 2.459799 3.796511 0.000000 4.875373 9.638180 2.477012 3.788982 1.434355 6.210001 7.262778 4.289014 2.838230 2.508492 0.000000 3.765916 8.097068 2.852082 2.448372 2.452958 4.315978 5.809682 1.430332 4.283511 1.394121 3.774315 0.000000 3.794083 1.471040 6.189400 4.987389 7.458718 2.539327 1.532749 5.344159 6.407400 7.686040 8.666010 6.764711 0.000000 4.189605 8.423380 2.456395 3.787861 2.854336 5.660609 6.241132 4.931884 1.398134 4.290048 2.450816 5.122284 7.764691 0.000000 5.060875 9.594179 2.845988 4.289801 2.464262 6.506162 7.311875 5.133831 2.453548 3.784098 1.397110 4.917196 8.801027 1.430417 0.000000 2.118509 4.146333 4.088771 2.746613 5.130927 1.110810 2.194894 2.826579 4.758767 5.154454 6.446181 4.190064 2.817544 6.131056 6.864999 0.000000 2.118621 4.143970 4.093828 2.752079 5.138047 1.110819 2.194576 2.835131 4.761070 5.163328 6.452802 4.199488 2.819300 6.133877 6.869849 1.803420 0.000000 2.634014 2.621596 4.852114 3.970322 6.229979 2.167231 1.104579 4.783364 4.764548 6.771141 7.256977 6.161947 2.162816 6.040068 7.182684 2.532919 3.101721 0.000000 2.636555 2.616213 4.859138 3.975839 6.238138 2.167182 1.104563 4.788745 4.770826 6.779190 7.265718 6.168771 2.162356 6.047101 7.190952 3.101957 2.530444 1.781062 0.000000 2.767802 6.185476 3.474169 2.178599 3.947954 2.574839 4.096401 1.093385 4.689811 3.436928 5.382188 2.181982 4.773440 5.915551 6.206297 2.327290 2.335676 4.625035 4.628526 0.000000 2.423820 6.255882 2.177804 2.732857 3.470581 3.810173 4.135197 4.127624 1.093526 4.666648 3.931703 4.912643 5.667794 2.173432 3.452119 4.421865 4.421477 3.923006 3.927209 4.846413 0.000000 5.341716 10.002376 3.480980 3.940967 2.190201 6.228446 7.633635 3.455901 4.674032 1.095767 2.739626 2.168340 8.750156 4.928042 4.131062 6.181713 6.191012 7.858331 7.866852 4.341892 5.622018 0.000000 5.851473 10.646412 3.467027 4.664279 2.183517 7.122680 8.255793 4.922905 3.934863 2.729734 1.096637 4.116794 9.619571 3.449054 2.168896 7.289897 7.297415 8.278678 8.287888 5.995256 5.028322 2.502237 0.000000 4.652924 8.659603 3.947619 3.431007 3.449307 4.954386 6.482937 2.180277 5.379121 2.162832 4.667264 1.095667 7.259754 6.194546 5.897280 4.696282 4.706020 6.903125 6.909508 2.488476 5.989218 2.502783 4.827108 0.000000 4.129327 2.136894 6.452797 5.185559 7.643031 2.799384 2.184345 5.367718 6.796719 7.748790 8.898649 6.745505 1.112665 8.165013 9.127118 2.619435 3.184310 2.516772 3.091029 4.694527 6.136399 8.782391 9.808698 7.145670 0.000000 4.127555 2.137332 6.454261 5.184796 7.644922 2.794208 2.184319 5.365412 6.799318 7.749521 8.901824 6.744385 1.112724 8.168817 9.131107 3.173268 2.615672 3.091448 2.520257 4.689635 6.138518 8.783448 9.811979 7.143563 1.803916 0.000000 4.834633 8.646137 3.450150 4.676944 3.949854 6.276630 6.628267 5.909221 2.165100 5.385604 3.437895 6.193245 8.160143 1.095568 2.190336 6.809033 6.810558 6.329253 6.335540 6.844964 2.508866 6.005823 4.348049 7.272661 8.622503 8.626897 0.000000 6.127565 10.575958 3.941702 5.385563 3.457467 7.582031 8.333848 6.204362 3.440492 4.671407 2.165714 5.893758 9.837538 2.190734 1.095764 7.945849 7.950684 8.162599 8.171103 7.283658 4.352531 4.834751 2.501992 6.824333 10.178578 10.183214 2.515324 0.000000 5.681610 0.990157 8.072710 6.954476 9.398326 4.542553 3.280033 7.373115 8.102592 9.697860 10.542694 8.794405 2.029714 9.395392 10.545738 4.787009 4.783486 3.538501 3.531382 6.786474 7.232127 10.768508 11.532900 9.274914 2.414365 2.410639 9.633668 11.538880 0.000000 C13H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,7,11,10,9,8,13,6,5,3,4,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:29OOC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s4;s3;s5;s5;s8s10;s2s7;s9;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2622275 0.2660166 0.2206481 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= 7021 NPrTT= 35868 LenC2= 6274 LenP2D= 20929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.34D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.127879271018 -653.189042700113 -0.061163429095 -653.334484261916 -0.145441561802 -653.346612053454 -0.012127791538 -653.360198152276 -0.013586098822 -653.362829944175 -0.002631791900 -653.362883140420 -0.000053196245 -653.362892927915 -0.000009787494 -653.362894786489 -0.000001858575 -653.362852534032 0.000042252457 -653.362852730769 -0.000000196737 -653.362852742193 -0.000000011424 -653.362852828429 -0.000000086236 -653.362852833417 -0.000000004988 -653.362852833505 -0.000000000088 -653.362852833535 -0.000000000030 -653.362852833541 -0.000000000006 -653.362852834 17 6.500620135920e+02 -3.324961454726e+03 1.120263675965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.44D-15 1.11D-09 XBig12= 4.55D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 1.37D+02 2.67D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 5.86D-01 8.98D-02. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 1.68D-04 2.01D-03. 58 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 3.82D-08 1.93D-05. 11 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 3.27D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 7.13D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.694 -13.620 176.403 0.190 0.040 70.769 360.502 -25.746 382.602 0.533 0.161 109.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1383.400S 2018-02-14T05:50:58.000+01:00 -18.79255 -18.76411 -9.96317 -9.96002 -9.95439 -9.91326 -9.91211 -9.90572 -9.90299 -9.90252 -9.90126 -9.90085 -9.90078 -9.89849 -9.89698 -0.96942 -0.92962 -0.78877 -0.74164 -0.72472 -0.68976 -0.66994 -0.64642 -0.61980 -0.56040 -0.55611 -0.53723 -0.52526 -0.47594 -0.46557 -0.45408 -0.44698 -0.44549 -0.42193 -0.39900 -0.39694 -0.37758 -0.37352 -0.35461 -0.35250 -0.35156 -0.34518 -0.32962 -0.31582 -0.30489 -0.29466 -0.29360 -0.28326 -0.27574 -0.27475 -0.22814 -0.22295 -0.21832 -0.17848 -0.06128 -0.03794 0.00238 0.02733 0.04693 0.05387 0.07791 0.09670 0.10912 0.11814 0.12668 0.12989 0.13651 0.14127 0.14157 0.14565 0.15134 0.16743 0.17145 0.17619 0.18785 0.18898 0.20498 0.21669 0.22420 0.23004 0.23677 0.24691 0.25523 0.25965 0.26741 0.27368 0.28450 0.28941 0.29484 0.30425 0.32141 0.32188 0.33562 0.34423 0.34948 0.35436 0.35566 0.36009 0.37205 0.37292 0.38432 0.39321 0.39918 0.40324 0.40573 0.41190 0.41821 0.42611 0.42889 0.44649 0.45577 0.46621 0.46834 0.47467 0.50555 0.51331 0.54308 0.57388 0.57644 0.59205 0.61890 0.63213 0.63777 0.64809 0.66705 0.72210 0.72685 0.74036 0.76329 0.77908 0.80831 0.82708 0.84056 0.84623 0.89351 0.90110 0.92399 0.93787 0.96534 0.97442 0.98144 0.99199 1.00321 1.01522 1.03394 1.04510 1.06551 1.09854 1.10374 1.12672 1.14074 1.16893 1.17635 1.20825 1.22806 1.26223 1.31163 1.33049 1.38593 1.44403 1.48452 1.64424 1.80848 22.26368 22.47124 22.47951 22.55338 22.56986 22.57968 22.61236 22.64713 22.66303 22.69628 22.72800 22.76689 22.79660 41.47627 41.56610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.274499 -0.447185 0.135303 0.244166 0.435911 -0.274202 -0.401683 -0.390805 -0.372064 -0.456230 -0.422798 -0.239298 -0.312670 -0.237695 -0.239122 0.201975 0.202259 0.235451 0.235493 0.244708 0.269766 0.236089 0.236299 0.221773 0.186083 0.185567 0.227277 0.225541 0.344591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.274499 -0.102595 0.135303 0.244166 0.435911 0.130033 0.069261 -0.146097 -0.102298 -0.220141 -0.186499 -0.017525 0.058980 -0.010418 -0.013582 0.00000 -7.82934357e-01 1.03316543e+00 1.88647032e-04 2.04694154e+02 -1.36200240e+01 1.76403095e+02 1.90038283e-01 4.03469942e-02 7.07689824e+01 -13.6252 -7.4883 -0.0004 0.0004 0.0007 4.0941 33.7698 50.2256 61.7307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7644 50.0662 61.7286 97.2682 133.8239 148.5589 187.2367 188.1331 227.0332 262.7790 287.1065 345.7555 419.4435 435.1276 468.5653 472.0168 503.8730 532.1264 572.7711 612.2867 642.5098 717.1641 739.6242 781.4170 782.8180 798.5857 808.2136 848.0321 861.2066 888.3469 893.4490 945.1609 961.0035 974.2617 990.0401 994.8878 1022.0787 1026.2715 1063.4060 1084.8609 1089.0665 1128.7045 1147.2675 1170.5358 1179.5902 1185.2023 1218.3047 1230.2521 1237.8977 1268.3293 1272.1886 1277.3296 1300.2129 1368.8682 1390.4093 1404.3037 1422.5421 1427.7791 1439.0904 1452.8747 1472.4856 1481.7165 1493.3034 1517.1209 1583.8022 1596.5811 1635.2106 2925.2429 2943.7924 2971.9829 2999.5246 3022.4503 3090.3859 3120.3060 3126.3063 3135.2151 3147.8008 3154.4517 3169.0253 3173.4581 3568.9489 5.3361 2.0206 5.3418 3.3051 2.2098 4.4135 3.7023 4.2877 6.4144 4.3424 1.0816 4.2201 3.0928 4.1348 5.4355 3.3016 6.5097 6.1757 3.2492 6.3135 3.2080 6.2233 1.3158 1.5476 5.3147 1.2159 1.6680 5.1329 1.4290 1.3506 1.3961 8.1133 1.3311 1.3819 5.8547 1.3284 2.5042 2.5309 2.9360 2.5130 2.6051 1.5332 1.4283 1.0778 1.1520 1.2659 1.2681 1.8318 2.3253 1.7946 1.1724 1.1061 1.3146 1.8421 1.6965 2.9579 1.4664 5.9712 2.4354 2.4580 1.0802 1.0982 1.1059 3.7630 6.8900 5.7656 6.9770 1.0542 1.0551 1.1073 1.1068 1.0593 1.1051 1.0862 1.0859 1.0901 1.0943 1.0961 1.0956 1.0973 1.0665 0.0036 0.0030 0.0120 0.0184 0.0233 0.0574 0.0765 0.0894 0.1948 0.1767 0.0525 0.2972 0.3206 0.4612 0.7031 0.4334 0.9738 1.0303 0.6280 1.3945 0.7803 1.8859 0.4241 0.5568 1.9189 0.4569 0.6420 2.1749 0.6244 0.6280 0.6566 4.2703 0.7243 0.7728 3.3811 0.7747 1.5413 1.5706 1.9562 1.7426 1.8204 1.1508 1.1076 0.8701 0.9444 1.0477 1.1090 1.6335 2.0995 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