Gaussian 09 GINC-KIMIK2065 CBGUSER 000288214 EM64L-G09RevD.01 14-Apr-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 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,12,11,10,4,6,8,9,5,7,13,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29O1OO1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s8;s5;s9;s10s11;s2s3s6;s9;s2;s4;s4;s6;s6;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29861.inp" -scrdir="/scratch/" chk=000288214.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288214 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 16 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 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 7 13 15 13 6 7 16 17 7 8 10 13 18 19 9 20 11 14 12 21 12 22 23 24 25 26 27 28 29 1.2125 1.3786 1.4524 1.2086 1.5263 1.5162 1.1101 1.1163 1.4975 1.3997 1.4028 1.5012 1.1123 1.1195 1.4039 1.0893 1.4046 1.4937 1.3971 1.0923 1.3968 1.0892 1.0896 1.098 1.1005 1.0993 1.0941 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 6 7 7 16 7 7 8 4 4 4 13 13 18 1 1 4 5 5 9 8 8 11 5 5 12 9 9 12 10 10 11 2 2 3 9 9 9 24 24 25 2 2 2 27 27 28 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 7 16 17 16 17 17 8 10 10 13 18 19 18 19 19 4 5 5 9 20 20 11 14 14 12 21 21 12 22 22 11 23 23 3 6 6 24 25 26 25 26 26 27 28 29 28 29 29 116.9016 111.7157 110.5648 109.8566 110.1973 109.3526 104.9307 121.9608 117.9181 120.1164 111.0321 111.2397 110.2802 110.8204 109.366 103.8679 121.8996 121.6041 116.4899 120.0848 120.5637 119.3485 119.5255 119.7889 120.6845 119.812 119.5633 120.6225 120.2295 119.9832 119.7868 120.2268 119.8495 119.923 121.8323 108.4018 129.7656 112.7993 110.9996 111.7797 106.9337 106.861 107.1453 108.8531 110.2298 102.673 110.7673 111.9551 112.0407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 8 8 10 10 7 7 10 10 7 7 8 8 4 4 18 18 19 19 5 5 20 20 8 8 14 14 8 8 8 11 11 11 5 5 21 21 9 9 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 3 6 27 28 29 13 18 19 13 18 19 13 18 19 1 5 1 5 1 5 1 4 1 4 9 20 9 20 12 21 12 21 2 3 2 3 2 3 11 14 11 14 12 22 12 22 24 25 26 24 25 26 11 23 11 23 10 23 10 23 1.9087 -177.899 72.4742 -49.2036 -168.7277 -161.0896 74.9921 -39.7017 75.794 -48.1243 -162.818 -39.5512 -163.4695 81.8368 8.6306 -170.4653 131.9555 -47.1404 -113.1986 67.7054 151.4171 -29.4841 -27.7931 151.3057 -179.6817 -0.3189 -0.4886 178.8743 -179.9434 0.5879 0.8313 -178.6374 -160.0964 20.1161 -35.9395 144.273 77.9811 -101.8064 -0.1396 179.474 -179.5102 0.1034 0.4266 -179.8258 -179.1834 0.5642 170.5746 -69.44 50.1253 -9.8165 110.169 -130.2657 -0.545 179.7571 178.918 -0.7799 -0.0841 179.6135 -179.8322 -0.1346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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= 6148 LenP2D= 20271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.01D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00218 0.00444 0.00552 0.00750 0.00823 0.01547 0.01699 0.01975 0.02039 0.02057 0.02069 0.02080 0.02095 0.02120 0.02133 0.03234 0.03789 0.04018 0.04562 0.05426 0.05436 0.07169 0.07251 0.09397 0.09438 0.10182 0.10540 0.12412 0.13099 0.15823 0.15973 0.15996 0.16000 0.16001 0.16002 0.16025 0.16033 0.16122 0.16735 0.21988 0.22008 0.22499 0.23405 0.23518 0.24037 0.24996 0.24999 0.25156 0.25370 0.26211 0.28430 0.29972 0.31205 0.31664 0.31857 0.32298 0.32374 0.32517 0.33540 0.33669 0.33713 0.33812 0.34113 0.34268 0.34365 0.34481 0.34589 0.34876 0.34994 0.35066 0.40015 0.41501 0.41827 0.45022 0.45521 0.45864 0.47138 0.50044 0.89710 0.99882 RFO step: Lambda=-1.76142827D-08. 1 2 3 0.00127059 0.00000112 0.00000000 0.00000096 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.39587 2.64004 2.80349 2.36982 2.90305 2.89448 2.09165 2.09593 2.83968 2.68254 2.68709 2.86654 2.08465 2.09364 2.67806 2.07174 2.67998 2.87104 2.65803 2.06882 2.67616 2.07272 2.07018 2.08506 2.09142 2.08868 2.08435 2.08438 2.07647 2.01961 1.96408 1.93248 1.90618 1.91268 1.90294 1.84120 2.13741 2.06354 2.08222 1.95440 1.95695 1.90735 1.90974 1.89527 1.83548 2.10552 2.10530 2.07228 2.11809 2.09549 2.06958 2.06392 2.10603 2.11320 2.09322 2.06476 2.12520 2.11182 2.08192 2.08944 2.09707 2.09553 2.09059 2.14222 1.93086 2.20987 1.94593 1.93971 1.94562 1.87710 1.88305 1.86893 1.92483 1.92464 1.82814 1.90434 1.94062 1.94056 0.02813 -3.09148 1.03249 -1.07189 3.12198 -2.78787 1.34079 -0.68719 1.34806 -0.80646 -2.83444 -0.67201 -2.82654 1.42867 0.11087 -3.04463 2.26916 -0.88634 -2.00684 1.12085 3.08052 -0.04717 -0.05603 3.09947 -3.13468 -0.00047 0.00182 3.13602 3.14010 -0.00194 0.00339 -3.13865 -2.81329 0.35134 -0.63241 2.53221 1.36219 -1.75637 -0.00671 3.12531 -3.14102 -0.00900 0.00656 -3.13555 -3.12542 0.01566 2.95255 -1.23660 0.84690 -0.19889 1.89515 -2.30454 -0.00355 3.13664 3.13851 -0.00449 -0.00152 3.14148 3.14059 0.00040 -0.00004 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00006 0.00007 -0.00008 0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00008 0.00001 0.00003 -0.00006 0.00033 -0.00026 -0.00006 -0.00007 0.00006 0.00001 0.00000 -0.00005 -0.00006 0.00004 0.00006 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00007 -0.00003 0.00024 0.00021 0.00022 -0.00029 -0.00030 -0.00026 -0.00075 -0.00076 -0.00072 -0.00066 -0.00067 -0.00062 0.00139 0.00122 0.00168 0.00152 0.00164 0.00148 -0.00078 -0.00061 -0.00073 -0.00057 0.00008 0.00005 0.00004 0.00000 -0.00005 -0.00001 0.00000 0.00003 -0.00004 -0.00014 -0.00008 -0.00018 0.00000 -0.00010 -0.00005 -0.00006 -0.00001 -0.00003 0.00003 0.00003 0.00004 0.00005 -0.00049 -0.00051 -0.00051 -0.00050 -0.00053 -0.00052 -0.00002 -0.00001 -0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00010 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00007 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00003 0.00004 -0.00004 -0.00004 0.00000 0.00002 -0.00005 0.00002 -0.00016 -0.00015 -0.00017 0.00006 0.00005 0.00009 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00033 0.00029 0.00035 0.00031 0.00037 0.00032 0.00029 0.00034 0.00019 0.00023 -0.00010 -0.00012 0.00000 -0.00002 0.00005 0.00005 -0.00005 -0.00005 -0.00014 -0.00007 -0.00016 -0.00009 -0.00017 -0.00011 0.00003 -0.00002 0.00005 0.00000 -0.00002 0.00001 0.00003 0.00007 -0.00147 -0.00151 -0.00149 -0.00153 -0.00156 -0.00155 0.00006 0.00004 0.00006 0.00004 -0.00003 -0.00001 -0.00006 -0.00004 0.00001 -0.00007 0.00000 -0.00004 0.00004 -0.00001 -0.00006 0.00007 -0.00006 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00007 0.00038 -0.00030 -0.00005 -0.00003 0.00004 -0.00001 0.00002 -0.00009 -0.00004 0.00006 0.00006 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00008 0.00005 0.00005 -0.00022 -0.00025 -0.00017 -0.00074 -0.00077 -0.00069 -0.00065 -0.00068 -0.00060 0.00171 0.00151 0.00203 0.00183 0.00201 0.00180 -0.00048 -0.00028 -0.00054 -0.00034 -0.00002 -0.00007 0.00004 -0.00001 0.00000 0.00004 -0.00005 -0.00002 -0.00018 -0.00021 -0.00023 -0.00027 -0.00017 -0.00021 -0.00001 -0.00008 0.00004 -0.00003 0.00001 0.00005 0.00007 0.00011 -0.00196 -0.00202 -0.00200 -0.00203 -0.00209 -0.00207 0.00005 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00006 -0.00005 2.39588 2.63997 2.80350 2.36978 2.90309 2.89447 2.09159 2.09599 2.83962 2.68254 2.68709 2.86653 2.08467 2.09364 2.67805 2.07175 2.68000 2.87101 2.65803 2.06883 2.67615 2.07272 2.07018 2.08507 2.09144 2.08867 2.08435 2.08437 2.07646 2.01958 1.96410 1.93250 1.90611 1.91306 1.90264 1.84115 2.13738 2.06358 2.08221 1.95442 1.95686 1.90731 1.90980 1.89533 1.83547 2.10551 2.10528 2.07230 2.11810 2.09548 2.06959 2.06393 2.10603 2.11319 2.09323 2.06474 2.12521 2.11182 2.08194 2.08943 2.09707 2.09552 2.09060 2.14220 1.93090 2.20985 1.94596 1.93973 1.94564 1.87703 1.88305 1.86893 1.92484 1.92468 1.82810 1.90434 1.94061 1.94056 0.02815 -3.09150 1.03257 -1.07184 3.12203 -2.78810 1.34054 -0.68736 1.34732 -0.80723 -2.83513 -0.67267 -2.82722 1.42807 0.11258 -3.04312 2.27119 -0.88452 -2.00483 1.12265 3.08004 -0.04745 -0.05657 3.09913 -3.13470 -0.00054 0.00186 3.13601 3.14011 -0.00190 0.00334 -3.13867 -2.81347 0.35113 -0.63265 2.53195 1.36202 -1.75657 -0.00672 3.12523 -3.14099 -0.00903 0.00656 -3.13550 -3.12535 0.01577 2.95059 -1.23862 0.84490 -0.20092 1.89307 -2.30661 -0.00350 3.13666 3.13852 -0.00450 -0.00154 3.14148 3.14053 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.005614 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.948595e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 7 13 15 13 6 7 16 17 7 8 10 13 18 19 9 20 11 14 12 21 12 22 23 24 25 26 27 28 29 1.2678 1.397 1.4835 1.2541 1.5362 1.5317 1.1069 1.1091 1.5027 1.4195 1.4219 1.5169 1.1031 1.1079 1.4172 1.0963 1.4182 1.5193 1.4066 1.0948 1.4162 1.0968 1.0955 1.1034 1.1067 1.1053 1.103 1.103 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 6 7 7 16 7 7 8 4 4 4 13 13 18 1 1 4 5 5 9 8 8 11 5 5 12 9 9 12 10 10 11 2 2 3 9 9 9 24 24 25 2 2 2 27 27 28 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 7 16 17 16 17 17 8 10 10 13 18 19 18 19 19 4 5 5 9 20 20 11 14 14 12 21 21 12 22 22 11 23 23 3 6 6 24 25 26 25 26 26 27 28 29 28 29 29 115.715 112.5338 110.7227 109.2162 109.5887 109.0307 105.4932 122.4647 118.2323 119.3024 111.9788 112.125 109.2832 109.4201 108.5909 105.165 120.6371 120.6249 118.7331 121.3579 120.0627 118.5781 118.2539 120.6665 121.0773 119.9328 118.3019 121.7652 120.9986 119.2855 119.7159 120.153 120.0649 119.7821 122.7401 110.6302 126.6161 111.4938 111.1372 111.4758 107.5498 107.8907 107.0821 110.2847 110.2739 104.7447 109.1107 111.1893 111.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 8 8 10 10 7 7 10 10 7 7 8 8 4 4 18 18 19 19 5 5 20 20 8 8 14 14 8 8 8 11 11 11 5 5 21 21 9 9 22 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 13 13 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 3 6 27 28 29 13 18 19 13 18 19 13 18 19 1 5 1 5 1 5 1 4 1 4 9 20 9 20 12 21 12 21 2 3 2 3 2 3 11 14 11 14 12 22 12 22 24 25 26 24 25 26 11 23 11 23 10 23 10 1.6116 -177.129 59.1575 -61.4147 178.8763 -159.7334 76.8214 -39.3733 77.2383 -46.2069 -162.4015 -38.5036 -161.9488 81.8566 6.3524 -174.4445 130.0132 -50.7837 -114.9833 64.2198 176.5006 -2.7026 -3.2103 177.5865 -179.6037 -0.027 0.1042 179.6809 179.9147 -0.111 0.1944 -179.8313 -161.1897 20.1301 -36.2346 145.0852 78.0478 -100.6323 -0.3845 179.0672 -179.9673 -0.5156 0.3757 -179.6536 -179.0736 0.8971 169.1686 -70.8518 48.5235 -11.3954 108.5842 -132.0404 -0.2032 179.716 179.8234 -0.2574 -0.0869 179.9937 179.9426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,15,12,11,10,4,6,8,9,5,7,13,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29O1OO1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s8;s5;s9;s10s11;s2s3s6;s9;s2;s4;s4;s6;s6;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.996712 0.000000 4.875775 2.262445 0.000000 2.390007 3.662767 2.893286 0.000000 2.369811 6.175554 5.331528 2.562601 0.000000 2.755264 2.336816 2.456725 1.526266 3.887381 0.000000 1.212550 4.852016 4.311012 1.516195 1.497523 2.518092 0.000000 3.590191 6.609864 5.320087 2.990258 1.399671 4.498151 2.533907 0.000000 4.767155 7.975727 6.624785 4.370372 2.428970 5.881555 3.816260 1.403864 0.000000 2.849738 7.244956 6.643166 3.787027 1.402839 4.931991 2.485506 2.428466 2.807306 0.000000 5.017309 8.822900 7.715191 5.177434 2.797719 6.611770 4.294579 2.426368 1.404603 2.422326 0.000000 4.230215 8.501295 7.720802 4.941753 2.422480 6.211442 3.776262 2.799743 2.428905 1.397055 1.396819 0.000000 4.183485 1.378557 1.208595 2.495555 5.048635 1.501225 3.818117 5.345875 6.713058 6.234863 7.639319 7.432769 0.000000 6.071284 8.711527 7.078206 5.293122 3.794179 6.813698 5.040639 2.507098 1.493701 4.300926 2.519002 3.800586 7.397011 0.000000 6.386666 1.452374 2.686865 4.882825 7.440809 3.700299 6.177643 7.714427 9.054534 8.583903 10.008853 9.798026 2.412803 9.630566 0.000000 3.167345 3.960011 3.193219 1.110142 2.752073 2.179967 2.166454 2.965144 4.204989 3.906952 5.028265 4.905803 2.890661 5.039113 5.095823 0.000000 3.067292 3.949781 2.530815 1.116308 2.891008 2.175561 2.160264 2.873180 4.236733 4.259942 5.262769 5.270151 2.602156 4.919745 4.956564 1.765545 0.000000 2.995200 2.454994 3.261816 2.190177 4.236566 1.112344 2.916154 5.011287 6.328375 5.069544 6.905015 6.365407 2.162884 7.354215 3.884555 2.468855 3.097287 0.000000 2.420971 2.752499 3.062476 2.183383 4.115687 1.119475 2.633968 4.883529 6.269192 5.042678 6.907828 6.386565 2.149761 7.281616 4.084233 3.094840 2.674303 1.757118 0.000000 3.902633 6.077680 4.520496 2.686557 2.167111 4.173983 2.766359 1.089341 2.157908 3.419144 3.410730 3.889012 4.747211 2.702199 7.049391 2.676109 2.221357 4.845167 4.644931 0.000000 2.574728 7.234464 6.955867 4.086490 2.161723 4.951864 2.669145 3.414588 3.899439 1.092279 3.415596 2.167819 6.374754 5.392959 8.637768 4.309872 4.733288 4.933931 4.918015 4.317629 0.000000 6.083881 9.876481 8.711500 6.239043 3.886876 7.686931 5.383620 3.414759 2.165238 3.407145 1.089164 2.156139 8.683550 2.732562 11.039692 6.034657 6.283023 7.967570 7.996065 4.311143 4.313166 0.000000 4.907024 9.361844 8.720015 5.889634 3.410025 7.068719 4.642188 3.889386 3.415603 2.157418 2.157991 1.089645 8.358813 4.675164 10.698238 5.853176 6.293660 7.124779 7.184670 4.978642 2.495820 2.481443 0.000000 6.929802 9.736842 8.143396 6.289983 4.594363 7.815701 5.944515 3.433477 2.169736 4.837958 2.649978 4.042016 8.441334 1.097978 10.668516 5.973990 5.985563 8.290392 8.288451 3.767968 5.913024 2.406803 4.727198 0.000000 6.287982 8.880384 7.099799 5.546260 4.187296 7.025948 5.313329 2.888916 2.149544 4.798670 3.186846 4.394969 7.522169 1.100541 9.738718 5.471473 4.987669 7.700632 7.390726 2.871113 5.865382 3.398137 5.274178 1.766538 0.000000 6.324430 8.328245 6.629564 5.138845 4.116638 6.623700 5.190722 2.772501 2.158279 4.821333 3.309251 4.494646 7.036993 1.099316 9.146286 4.719878 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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|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|V|V|V|V|V|V -18.79948 -18.76244 -18.75846 -10.02583 -9.98786 -9.94547 -9.92176 -9.91592 -9.91176 -9.91171 -9.91084 -9.91028 -9.90867 -9.90832 -9.89495 -1.02904 -0.98399 -0.94669 -0.79717 -0.73697 -0.71635 -0.69962 -0.67041 -0.62959 -0.61446 -0.56967 -0.54060 -0.50330 -0.48350 -0.47335 -0.45163 -0.44596 -0.43042 -0.41862 -0.41137 -0.40646 -0.39402 -0.38674 -0.38238 -0.37345 -0.37012 -0.36096 -0.34917 -0.33780 -0.33146 -0.31836 -0.31679 -0.30747 -0.30462 -0.30054 -0.25783 -0.23883 -0.23408 -0.22694 -0.20644 -0.08383 -0.04322 -0.03488 -0.00707 0.05653 0.07965 0.08831 0.09694 0.09699 0.10331 0.11549 0.13239 0.13974 0.14258 0.15209 0.15847 0.16572 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AuxInfo=1/0/N:14,15,12,11,10,4,6,8,9,5,7,13,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29O1OO1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s8;s5;s9;s10s11;s2s3s6;s9;s2;s4;s4;s6;s6;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.078465 0.000000 4.914525 2.327970 0.000000 2.435716 3.733980 2.900797 0.000000 2.409681 6.296996 5.355456 2.610965 0.000000 2.789300 2.397101 2.478488 1.536225 3.943730 0.000000 1.267839 4.944828 4.324888 1.531691 1.502696 2.551383 0.000000 3.701953 6.688607 5.374647 3.005121 1.419537 4.526583 2.561879 0.000000 4.882043 8.089389 6.685177 4.421786 2.473295 5.942693 3.863109 1.417170 0.000000 2.826596 7.452608 6.674466 3.900442 1.421946 5.057103 2.510299 2.452101 2.853090 0.000000 5.073854 8.995943 7.764023 5.264354 2.827467 6.709648 4.329644 2.433605 1.418186 2.446446 0.000000 4.232547 8.720855 7.761760 5.059253 2.448750 6.342028 3.808080 2.818616 2.466876 1.406571 1.416163 0.000000 4.233641 1.397050 1.254055 2.530870 5.123199 1.516909 3.867184 5.415872 6.807257 6.356090 7.756543 7.566590 0.000000 6.236880 8.793444 7.165187 5.337466 3.864504 6.864966 5.113192 2.552044 1.519289 4.372291 2.558106 3.862750 7.490179 0.000000 6.479797 1.483545 2.733751 4.953337 7.556076 3.771459 6.270553 7.794095 9.161390 8.774563 10.169147 10.000328 2.439513 9.706664 0.000000 3.199523 4.045677 3.224554 1.106854 2.824484 2.188253 2.169792 2.852446 4.191919 4.166418 5.171022 5.164435 2.938556 4.934120 5.190442 0.000000 3.115159 3.992023 2.504207 1.109118 2.911345 2.170650 2.164280 2.992518 4.341951 4.243875 5.309016 5.272786 2.620252 5.088191 4.985058 1.763839 0.000000 3.040449 2.498499 3.277003 2.203055 4.333711 1.103148 2.971792 4.984241 6.365890 5.340883 7.065249 6.633306 2.151910 7.319812 3.957756 2.478521 3.089291 0.000000 2.434261 2.797175 3.059473 2.170617 4.127807 1.107909 2.646376 4.949662 6.340610 5.038133 6.943015 6.394138 2.144773 7.395620 4.141228 3.080669 2.649556 1.756087 0.000000 4.051009 6.076708 4.584964 2.630058 2.185455 4.143229 2.793627 1.096319 2.167188 3.448396 3.423490 3.914914 4.777075 2.738220 7.060290 2.292134 2.437329 4.664256 4.741509 0.000000 2.465913 7.457415 6.957935 4.199471 2.167161 5.084439 2.676174 3.434403 3.947552 1.094774 3.450284 2.190497 6.484859 5.466683 8.838286 4.622852 4.664795 5.285510 4.870049 4.340480 0.000000 6.145753 10.063050 8.768228 6.335380 3.924294 7.795156 5.426367 3.428637 2.176260 3.437087 1.096838 2.179109 8.811972 2.760609 11.212480 6.191708 6.337203 8.142622 8.037683 4.329165 4.356789 0.000000 4.889870 9.623612 8.763020 6.030971 3.443226 7.228815 4.682421 3.914073 3.454456 2.173120 2.178712 1.095492 8.513226 4.735608 10.938967 6.180271 6.281878 7.470872 7.185869 5.010354 2.531786 2.504001 0.000000 7.057138 9.860890 8.266724 6.358954 4.648962 7.888211 6.003569 3.464318 2.180384 4.888099 2.671485 4.082940 8.568781 1.103367 10.795411 5.945079 6.157437 8.296540 8.392113 3.798651 5.968093 2.418796 4.764892 0.000000 6.540664 8.816439 6.976217 5.491238 4.266858 6.997359 5.400437 2.949900 2.178478 4.873899 3.219463 4.453368 7.464371 1.106733 9.619548 5.206793 5.020500 7.593068 7.488362 2.935689 5.944662 3.415506 5.329036 1.782892 0.000000 6.444378 8.473058 6.901327 5.233853 4.179163 6.706390 5.252588 2.808619 2.181618 4.891681 3.355711 4.561923 7.230420 1.105283 9.330402 4.626006 5.053053 7.073929 7.381129 2.668828 5.963659 3.631704 5.483251 1.785596 1.779086 0.000000 6.674237 2.133559 2.714882 5.213363 7.754244 4.107700 6.485825 7.989881 9.342189 8.957445 10.342888 10.174353 2.725938 9.877995 1.102989 5.608450 5.047615 4.530521 4.289244 7.264105 9.016922 11.379595 11.106010 10.978610 9.678969 9.589953 0.000000 6.931308 2.133437 2.725443 5.095690 7.691927 4.148128 6.534487 7.738475 9.049393 8.992209 10.158867 10.135582 2.742078 9.436553 1.103005 5.126435 5.063522 4.324899 4.740872 6.897770 9.178352 11.163985 11.124752 10.519188 9.337021 8.961213 1.797171 0.000000 7.077067 2.058664 3.798580 5.769395 8.350117 4.453302 7.002407 8.679075 10.062630 9.510179 11.022625 10.778275 3.316927 10.659432 1.098820 5.992064 5.928119 4.427313 4.732344 7.989137 9.488881 12.079658 11.681523 11.737621 10.625964 10.262060 1.816628 1.816602 0.000000 1.3603757 0.2228815 0.1945428 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= 176 176 176 176 176 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 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= 6116 LenP2D= 20121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.25D-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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.145680304022 -690.134735332919 0.010944971103 -690.365853183620 -0.231117850701 -690.314182783154 0.051670400466 -690.444921798405 -0.130739015251 -690.461001055229 -0.016079256824 -690.461758928643 -0.000757873414 -690.461944983666 -0.000186055023 -690.461951592698 -0.000006609032 -690.461880168339 0.000071424359 -690.461879703520 0.000000464819 -690.461880413077 -0.000000709557 -690.461880426530 -0.000000013453 -690.461880443459 -0.000000016928 -690.461880445026 -0.000000001567 -690.461880445022 0.000000000003 -690.461880445040 -0.000000000018 -690.461880445 17 6.879284947815e+02 -3.440997453049e+03 1.148067203168e+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= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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. 2.92965196e-01 -6.79493852e-01 -6.35508930e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 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 -0.014252948 0.070211032 0.028811013 -0.001631116 0.018352753 -0.005948570 0.010568012 -0.065326077 0.019877191 -0.003785964 -0.008916721 -0.000418617 -0.009569858 0.005462071 0.002874986 0.006497308 0.009488005 0.003015228 0.016545508 -0.062365720 -0.026801429 -0.000074251 -0.003104920 -0.002106032 0.002133952 -0.005832649 -0.000600149 0.003271527 0.010953900 0.000420547 0.004295278 -0.002802878 -0.000695613 0.004961767 0.010957624 -0.001253000 -0.005290464 0.056124642 -0.016752270 0.003585649 -0.012312995 0.000543439 -0.005402347 0.002848620 -0.003081072 0.001212091 0.000919731 0.002321571 -0.001015342 0.003590117 -0.002128830 -0.001629351 -0.005332922 0.003596342 0.000968888 -0.005657269 -0.004347295 -0.002780190 -0.003413698 0.000259336 -0.001856473 0.001366156 0.000188968 0.004132441 -0.002341449 -0.000796747 0.002852415 0.002898532 -0.001002422 0.003861626 0.000947911 -0.001052060 -0.000678383 -0.002416577 0.003667336 -0.003263786 -0.002357442 -0.001573135 -0.005088097 -0.003818163 0.004296852 -0.002046160 -0.005512830 -0.001240052 -0.006521731 -0.002608784 -0.000075512 0.070211032 0.015452164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.475572484596 -690.475590418315 -0.000017933719 -690.475590162775 0.000000255540 -690.475590492529 -0.000000329755 -690.475590506297 -0.000000013768 -690.475590509541 -0.000000003243 -690.475590509619 -0.000000000078 -690.475590509641 -0.000000000022 -690.475590509628 0.000000000013 -690.475590510 9 6.870979722688e+02 -3.415874583545e+03 1.136063584888e+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= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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 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 V V V V V V -18.808182 -18.762076 -18.756138 -10.029737 -9.991873 -9.951025 -9.928752 -9.923752 -9.918442 -9.918052 -9.916072 -9.913879 -9.912494 -9.912337 -9.901473 -1.008636 -0.950842 -0.930615 -0.791179 -0.732603 -0.712687 -0.696166 -0.666086 -0.629112 -0.615315 -0.570225 -0.539962 -0.503906 -0.483317 -0.468741 -0.449240 -0.439765 -0.426323 -0.416025 -0.410496 -0.403647 -0.391847 -0.383282 -0.376590 -0.372374 -0.366026 -0.357295 -0.343251 -0.342140 -0.328907 -0.316299 -0.313411 -0.306478 -0.304021 -0.301996 -0.258832 -0.238463 -0.230629 -0.227591 -0.206114 -0.096678 -0.047150 -0.045644 -0.007756 0.041516 0.080412 0.085540 0.092499 0.095930 0.101671 0.114421 0.129107 0.135186 0.141907 0.146007 0.149955 0.161672 0.162661 0.169636 0.172897 0.174318 0.183741 0.190619 0.200423 0.212053 0.218271 0.226171 0.229010 0.238601 0.246404 0.250111 0.254015 0.265210 0.271410 0.278157 0.286156 0.293156 0.301285 0.308706 0.321858 0.328476 0.341066 0.352339 0.357778 0.364219 0.364388 0.377315 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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 O 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 1.13254 0.85915 0.97549 0.87101 1.33622 1.06817 0.95981 0.44768 0.22377 0.35524 1.13242 0.85926 0.95408 0.89057 0.97521 1.20004 1.23542 0.15113 0.41274 0.45186 1.13254 0.85916 0.97619 0.85587 1.30041 1.04895 1.02712 0.45604 0.25481 0.33902 1.17422 0.81416 0.72155 0.66363 0.85571 0.90653 0.93242 0.08177 0.14838 0.21941 1.17437 0.81384 0.75366 0.46072 0.90122 0.91990 0.78293 -0.08337 -0.25806 0.23247 1.17420 0.81417 0.72285 0.66353 0.84619 0.90461 0.94764 0.07047 0.13210 0.23558 1.17465 0.81373 0.79037 0.37403 0.93455 0.85809 0.65761 0.04617 0.05773 0.17983 1.17437 0.81389 0.74819 0.60998 0.93241 0.92606 0.75605 0.11647 0.15243 0.24541 1.17442 0.81398 0.75692 0.39431 0.91647 0.90331 0.75127 -0.23146 -0.11856 0.20523 1.17440 0.81402 0.75466 0.56488 0.91651 0.95585 0.73313 0.04763 0.18570 0.21801 1.17443 0.81403 0.75619 0.55508 0.93460 0.91698 0.74704 0.18074 0.08370 0.24348 1.17441 0.81412 0.75539 0.52494 0.93321 0.92271 0.75087 0.05698 0.03873 0.24447 1.17469 0.81395 0.80587 0.26329 0.83707 0.83996 0.74353 0.03835 0.09166 0.15074 1.17419 0.81431 0.72271 0.73661 0.93232 0.87390 0.92680 0.24667 0.15771 0.22906 1.17437 0.81434 0.75168 0.67164 0.76429 0.89699 0.96791 0.11520 0.15391 0.19479 0.50890 0.24839 0.50149 0.22584 0.50689 0.23594 0.49916 0.22011 0.51746 0.23302 0.50981 0.21100 0.51587 0.24769 0.51548 0.25264 0.51080 0.26411 0.50691 0.25455 0.50850 0.26043 0.50987 0.24820 0.51012 0.24971 0.51302 0.25202 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 O 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 -0.229073 -0.262736 -0.250122 -0.517780 0.302320 -0.511345 0.113241 -0.475248 0.434110 -0.364788 -0.406271 -0.215842 0.240891 -0.814280 -0.505129 0.242702 0.272665 0.257171 0.280724 0.249519 0.279192 0.236442 0.231880 0.225084 0.238541 0.231068 0.241932 0.240167 0.234968 0.00000 3.44108475e-01 -9.19346839e-01 -4.25523961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8746 -2.3367 -1.0816 2.7194 -63.1278 -92.7934 -91.1458 -1.6382 2.0083 2.5207 19.2278 -10.4377 -8.7901 -1.6382 2.0083 2.5207 -55.3455 -6.7500 -12.0257 32.9912 -10.1789 -3.8645 -6.8946 4.6254 -9.4798 -8.0829 -4580.8195 -1037.0530 -149.5149 163.2963 11.6568 49.5931 -2.9239 12.9377 -7.9524 -1107.8112 -1055.9326 -194.3801 41.0774 23.4806 7.2487 0 -690.4755905 4.717E-9 1.088E-5 14.2954189,-7.7601708,-6.535248,-1.2179293,1.4931025,1.8740439 C01 [X(C12H14O3)] 0.3441085 -0.9193468 -0.425524 @ 0.000013037 -0.000034661 -0.000006604 0.000015884 0.000000605 0.000010800 -0.000009233 0.000034113 -0.000021845 0.000017971 0.000003934 -0.000013178 -0.000009028 -0.000008626 0.000008799 -0.000000375 -0.000007385 0.000004473 -0.000014774 0.000037161 -0.000000525 0.000003133 0.000008948 -0.000014794 -0.000000658 -0.000005774 -0.000003812 0.000011248 -0.000002065 -0.000010777 -0.000000385 0.000001962 0.000019200 -0.000003229 0.000004889 -0.000000250 -0.000022500 -0.000028405 0.000008563 -0.000009497 0.000018778 0.000001289 0.000009196 -0.000013598 -0.000008888 -0.000001360 -0.000003958 0.000005135 0.000002791 0.000001138 0.000004648 0.000003199 -0.000001984 -0.000005116 -0.000003469 0.000001876 -0.000009345 -0.000002385 -0.000003106 0.000004014 -0.000004319 0.000003290 -0.000005804 0.000001097 0.000003773 -0.000001337 -0.000001384 0.000002738 -0.000001925 0.000003325 -0.000000323 -0.000002147 0.000014146 0.000000508 0.000013366 -0.000006015 -0.000002674 0.000015331 -0.000004272 -0.000001789 0.000002552 -0.000002720 -0.000005372 0.000009301 0.000000575 -0.000003993 -0.000001123 192.12659999999994 AuxInfo=1/0/N:14,15,12,11,10,4,6,8,9,5,7,13,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29O1OO1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s8;s5;s9;s10s11;s2s3s6;s9;s2;s4;s4;s6;s6;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000288214 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,12,11,10,4,6,8,9,5,7,13,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29O1OO1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s8;s5;s9;s10s11;s2s3s6;s9;s2;s4;s4;s6;s6;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30558.inp" -scrdir="/scratch/" chk=000288214-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288214 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 16 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 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 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| 0.000040 0.000015 0.165026 0.032210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.740527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.2374576892 178 416 178 55 55 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,12,11,10,4,6,8,9,5,7,13,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29O1OO1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s8;s5;s9;s10s11;s2s3s6;s9;s2;s4;s4;s6;s6;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.078465 0.000000 4.914525 2.327970 0.000000 2.435717 3.733980 2.900796 0.000000 2.409682 6.296996 5.355456 2.610965 0.000000 2.789300 2.397101 2.478487 1.536225 3.943731 0.000000 1.267839 4.944828 4.324887 1.531692 1.502697 2.551383 0.000000 3.701953 6.688607 5.374647 3.005121 1.419537 4.526583 2.561879 0.000000 4.882043 8.089389 6.685177 4.421786 2.473294 5.942692 3.863109 1.417170 0.000000 2.826596 7.452608 6.674466 3.900443 1.421946 5.057103 2.510299 2.452102 2.853090 0.000000 5.073853 8.995942 7.764023 5.264353 2.827466 6.709647 4.329643 2.433605 1.418186 2.446446 0.000000 4.232546 8.720855 7.761759 5.059253 2.448749 6.342028 3.808080 2.818616 2.466875 1.406570 1.416163 0.000000 4.233640 1.397050 1.254054 2.530869 5.123198 1.516908 3.867184 5.415871 6.807256 6.356089 7.756542 7.566589 0.000000 6.236880 8.793444 7.165186 5.337465 3.864503 6.864965 5.113191 2.552044 1.519289 4.372291 2.558106 3.862749 7.490178 0.000000 6.479797 1.483546 2.733751 4.953337 7.556076 3.771459 6.270553 7.794095 9.161391 8.774564 10.169147 10.000327 2.439514 9.706664 0.000000 3.199523 4.045677 3.224554 1.106854 2.824484 2.188253 2.169792 2.852446 4.191919 4.166418 5.171021 5.164435 2.938556 4.934120 5.190443 0.000000 3.115159 3.992024 2.504206 1.109118 2.911345 2.170650 2.164280 2.992517 4.341951 4.243875 5.309015 5.272785 2.620251 5.088190 4.985059 1.763839 0.000000 3.040449 2.498499 3.277003 2.203055 4.333711 1.103148 2.971792 4.984241 6.365890 5.340883 7.065249 6.633305 2.151909 7.319812 3.957756 2.478520 3.089291 0.000000 2.434261 2.797175 3.059473 2.170617 4.127808 1.107909 2.646376 4.949662 6.340610 5.038134 6.943015 6.394138 2.144772 7.395620 4.141228 3.080669 2.649557 1.756088 0.000000 4.051010 6.076708 4.584964 2.630059 2.185455 4.143229 2.793627 1.096318 2.167187 3.448396 3.423489 3.914913 4.777075 2.738219 7.060291 2.292135 2.437329 4.664256 4.741509 0.000000 2.465913 7.457415 6.957935 4.199472 2.167162 5.084439 2.676174 3.434403 3.947552 1.094775 3.450284 2.190497 6.484858 5.466683 8.838286 4.622852 4.664795 5.285510 4.870050 4.340480 0.000000 6.145753 10.063050 8.768228 6.335381 3.924293 7.795157 5.426367 3.428637 2.176260 3.437087 1.096839 2.179109 8.811972 2.760609 11.212481 6.191709 6.337203 8.142622 8.037683 4.329165 4.356789 0.000000 4.889870 9.623611 8.763019 6.030971 3.443226 7.228815 4.682421 3.914073 3.454455 2.173120 2.178712 1.095492 8.513225 4.735608 10.938967 6.180271 6.281878 7.470872 7.185869 5.010353 2.531786 2.504000 0.000000 7.057138 9.860890 8.266724 6.358954 4.648962 7.888211 6.003569 3.464319 2.180384 4.888099 2.671486 4.082940 8.568781 1.103367 10.795412 5.945079 6.157437 8.296540 8.392113 3.798651 5.968094 2.418797 4.764892 0.000000 6.540664 8.816439 6.976217 5.491238 4.266858 6.997359 5.400437 2.949900 2.178478 4.873898 3.219463 4.453367 7.464370 1.106733 9.619548 5.206793 5.020499 7.593068 7.488362 2.935689 5.944662 3.415506 5.329036 1.782892 0.000000 6.444378 8.473058 6.901326 5.233852 4.179162 6.706389 5.252588 2.808619 2.181618 4.891681 3.355711 4.561923 7.230420 1.105283 9.330402 4.626006 5.053053 7.073929 7.381129 2.668828 5.963659 3.631704 5.483251 1.785596 1.779087 0.000000 6.674237 2.133559 2.714882 5.213363 7.754244 4.107700 6.485826 7.989880 9.342189 8.957445 10.342887 10.174353 2.725938 9.877995 1.102990 5.608450 5.047616 4.530521 4.289244 7.264106 9.016922 11.379595 11.106010 10.978611 9.678969 9.589953 0.000000 6.931309 2.133438 2.725444 5.095690 7.691928 4.148128 6.534487 7.738475 9.049393 8.992209 10.158867 10.135582 2.742079 9.436553 1.103006 5.126435 5.063523 4.324900 4.740872 6.897771 9.178353 11.163985 11.124752 10.519189 9.337022 8.961213 1.797171 0.000000 7.077067 2.058663 3.798580 5.769394 8.350117 4.453301 7.002407 8.679074 10.062629 9.510179 11.022624 10.778274 3.316927 10.659431 1.098819 5.992063 5.928119 4.427312 4.732343 7.989137 9.488880 12.079658 11.681522 11.737621 10.625964 10.262059 1.816628 1.816601 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,12,11,10,4,6,8,9,5,7,13,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29O1OO1CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s8;s5;s9;s10s11;s2s3s6;s9;s2;s4;s4;s6;s6;s8;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3603759 0.2228815 0.1945428 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= 6116 LenP2D= 20121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.25D-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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.161556104788 -690.081271500270 0.080284604518 -690.361075113270 -0.279803613000 -690.297581924338 0.063493188932 -690.438467071455 -0.140885147117 -690.474749823994 -0.036282752540 -690.475274979016 -0.000525155021 -690.475572570456 -0.000297591440 -690.475587921961 -0.000015351505 -690.475604560702 -0.000016638740 -690.475604160874 0.000000399828 -690.475604782317 -0.000000621443 -690.475604819888 -0.000000037571 -690.475604825595 -0.000000005707 -690.475604826496 -0.000000000901 -690.475604826551 -0.000000000055 -690.475604826575 -0.000000000024 -690.475604827 17 6.870978908147e+02 -3.415874484687e+03 1.136063531356e+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= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782569. 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= 7.52D-15 1.11D-09 XBig12= 3.28D+02 9.03D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.14D+02 2.44D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 3.92D-01 7.38D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.20D-04 9.86D-04. 58 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.60D-08 1.51D-05. 4 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.72D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 7.12D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.375 -7.310 145.571 -3.092 0.007 76.559 310.363 -29.677 309.717 -8.699 5.247 127.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1175.100S 2018-04-14T18:51:11.000+02:00 -18.80818 -18.76208 -18.75614 -10.02974 -9.99187 -9.95102 -9.92875 -9.92375 -9.91844 -9.91806 -9.91608 -9.91388 -9.91250 -9.91234 -9.90147 -1.00864 -0.95084 -0.93061 -0.79118 -0.73260 -0.71269 -0.69617 -0.66609 -0.62911 -0.61532 -0.57023 -0.53996 -0.50391 -0.48332 -0.46874 -0.44924 -0.43977 -0.42632 -0.41603 -0.41050 -0.40365 -0.39185 -0.38328 -0.37659 -0.37237 -0.36603 -0.35730 -0.34325 -0.34214 -0.32891 -0.31630 -0.31341 -0.30648 -0.30402 -0.30200 -0.25883 -0.23846 -0.23063 -0.22759 -0.20612 -0.09668 -0.04715 -0.04564 -0.00776 0.04152 0.08041 0.08554 0.09250 0.09593 0.10167 0.11442 0.12911 0.13519 0.14191 0.14601 0.14995 0.16167 0.16266 0.16964 0.17289 0.17432 0.18374 0.19062 0.20042 0.21205 0.21827 0.22617 0.22901 0.23860 0.24640 0.25011 0.25401 0.26520 0.27141 0.27815 0.28615 0.29315 0.30128 0.30870 0.32186 0.32847 0.34106 0.35234 0.35778 0.36422 0.36438 0.37731 0.39307 0.39742 0.40264 0.40712 0.41771 0.42888 0.43298 0.44873 0.46221 0.46847 0.48594 0.49181 0.49933 0.51104 0.52526 0.54936 0.56814 0.60751 0.61819 0.63035 0.64445 0.65500 0.69447 0.70317 0.73576 0.73620 0.77327 0.78023 0.81548 0.82815 0.83671 0.84837 0.86303 0.87409 0.88905 0.93761 0.94482 0.95077 0.96871 0.97967 1.01226 1.03696 1.04539 1.05299 1.05946 1.07809 1.08996 1.11513 1.12310 1.15235 1.17474 1.21615 1.24434 1.28002 1.28990 1.35694 1.43012 1.47462 1.63920 1.66308 1.71373 22.29725 22.41451 22.49889 22.50594 22.54393 22.58783 22.61419 22.63232 22.66800 22.68995 22.69935 22.78114 41.49804 41.54006 41.54071 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 O 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 -0.229068 -0.262736 -0.250123 -0.517787 0.302319 -0.511368 0.113247 -0.475272 0.434137 -0.364806 -0.406273 -0.215851 0.240899 -0.814268 -0.505139 0.242698 0.272673 0.257177 0.280730 0.249523 0.279200 0.236439 0.231887 0.225082 0.238540 0.231067 0.241933 0.240171 0.234968 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 O C C C C C C C C C C C C -0.229068 -0.262736 -0.250123 -0.002416 0.302319 0.026540 0.113247 -0.225749 0.434137 -0.085606 -0.169834 0.016036 0.240899 -0.119578 0.211933 0.00000 -3.64772757e-01 9.17385294e-01 -4.12358945e-01 1.96374812e+02 -7.30992365e+00 1.45570668e+02 -3.09191643e+00 6.75903592e-03 7.65585335e+01 -23.1172 -3.0271 -0.0003 0.0007 0.0008 6.5556 8.3574 20.0222 27.6804 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 -22.8161 19.7043 27.6765 43.1138 60.5015 91.1123 102.0481 149.1874 157.3817 182.9551 215.3241 219.0181 259.7107 323.0411 345.2895 413.5380 424.6430 460.8639 491.8036 521.6046 563.5551 590.7646 631.0886 668.8227 700.6325 738.8787 792.7350 822.9240 843.9225 890.1602 901.0596 943.6473 951.8063 986.4601 993.7754 1002.7250 1008.5212 1016.1787 1050.8540 1092.6836 1098.1929 1113.0702 1133.0955 1148.7408 1157.8264 1177.9510 1192.5165 1236.7011 1260.8715 1303.2528 1316.8177 1361.7698 1384.7394 1399.7456 1418.2427 1422.5128 1441.9909 1447.6904 1452.9453 1464.0630 1470.7531 1473.3735 1483.3597 1572.1056 1605.1224 1613.3276 1640.0144 2979.1859 2982.4879 3003.9878 3005.8060 3034.0950 3059.0742 3077.1579 3087.9714 3106.0632 3124.2379 3134.2988 3145.9223 3149.7170 3166.0232 1.0191 4.7537 4.4324 4.4928 4.7302 1.0881 2.6001 4.2479 2.9255 3.7702 3.0648 5.9012 3.8901 4.3535 4.7170 3.0244 4.4745 2.9719 3.9750 4.7485 2.9271 2.7696 6.2530 5.5930 2.0796 4.7508 1.5423 1.6864 5.3173 3.0899 1.4857 1.4374 4.8815 3.2658 2.6843 1.4258 2.2198 2.1860 1.5744 2.7720 1.5228 1.2681 1.9209 1.4442 1.6096 1.1432 1.6810 1.6316 1.7194 1.5044 1.5815 1.9234 6.7211 1.2558 2.7146 1.2038 1.1041 1.1064 1.0503 1.0505 1.1599 1.3720 1.5408 6.9276 7.0103 6.0028 8.7960 1.0378 1.0614 1.0412 1.0529 1.0964 1.0969 1.0953 1.0991 1.1045 1.0878 1.0908 1.0920 1.1047 1.0979 0.0003 0.0011 0.0020 0.0049 0.0102 0.0053 0.0160 0.0557 0.0427 0.0744 0.0837 0.1668 0.1546 0.2677 0.3314 0.3047 0.4754 0.3719 0.5665 0.7612 0.5477 0.5695 1.4673 1.4741 0.6015 1.5281 0.5711 0.6729 2.2312 1.4426 0.7107 0.7541 2.6055 1.8724 1.5619 0.8447 1.3302 1.3300 1.0243 1.9500 1.0821 0.9256 1.4531 1.1228 1.2713 0.9346 1.4085 1.4702 1.6105 1.5055 1.6158 2.1015 7.5932 1.4497 3.2170 1.4352 1.3527 1.3662 1.3063 1.3267 1.4782 1.7548 1.9975 10.0878 10.6415 9.2055 13.9390 5.4272 5.5629 5.5359 5.6045 5.9468 6.0479 6.1107 6.1751 6.2784 6.2561 6.3135 6.3673 6.4571 6.4841 0.4109 1.9607 1.0800 1.6998 2.7280 0.2927 1.1875 2.5510 0.9378 11.3966 2.4520 1.4705 21.4628 19.1904 5.0688 1.3825 0.6689 3.8032 9.0761 0.1388 15.2680 8.5106 10.4976 3.1940 20.9709 9.2068 68.6433 3.9465 2.6993 5.2150 1.4760 4.8415 41.4580 0.0894 4.5156 0.9187 2.6876 6.2579 12.8601 22.0351 11.8438 0.3825 202.2816 11.0746 131.3543 0.3284 33.0073 42.4888 94.8463 89.1803 168.8514 1.8962 0.4667 15.2380 1.3481 24.1019 1.0881 53.4474 13.8620 13.6845 17.7522 21.1510 0.8477 163.3574 17.9122 5.1391 138.2558 29.9151 26.9932 58.6434 2.1919 5.9612 18.9255 7.7638 17.5679 27.8346 9.9421 12.3516 12.9109 16.9722 16.0272 8 8 8 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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