Gaussian 09 GINC-KIMIK2076 CBGUSER 000180093 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:13,15,11,14,9,12,8,7,10,5,6,4,3,2,1/CRV:1.3,2.2,3.3,4.2,6.2,9.2/rA:33OCCCCCCCCC2C3C2C3C2C2HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s6;s9;s10;s11;s12;s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28973.inp" -scrdir="/scratch/" chk=000180093.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 000180093 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 16 12 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 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R31 R32 R33 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 2 3 3 4 16 6 17 5 18 19 7 20 21 10 22 23 8 24 25 9 26 27 11 28 29 12 13 30 14 31 32 15 33 1.4696 1.462 1.5104 1.5091 1.0942 1.5179 1.0939 1.5333 1.1103 1.11 1.5345 1.1084 1.1085 1.4365 1.1188 1.1191 1.5344 1.1072 1.1071 1.5357 1.1071 1.1081 1.5007 1.1109 1.1091 1.2108 1.3316 1.0919 1.3654 1.0799 1.0797 1.2085 1.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 1 1 3 3 4 1 1 2 2 6 2 2 2 5 5 18 4 4 4 7 7 20 3 3 3 10 10 22 5 5 5 8 8 24 7 7 7 9 9 26 8 8 8 11 11 28 9 9 13 11 11 31 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 13 13 13 4 16 4 16 16 6 17 6 17 17 5 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 13 30 30 31 32 32 115.1962 113.0717 120.7185 119.4546 115.8987 114.3648 113.7641 120.6494 120.1727 115.3102 111.705 110.1444 109.409 109.9654 110.6507 104.7414 112.5688 108.9798 109.8488 109.6574 109.8843 105.6648 111.3873 109.3538 110.3079 110.5233 110.5599 104.4896 111.265 109.9533 109.9428 109.7661 109.9305 105.8408 111.3721 109.9905 109.9872 109.9763 109.4957 105.8708 111.5905 110.1124 109.7672 108.7793 111.023 105.3804 123.6796 114.8593 121.4561 123.2021 123.9603 112.8376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 A57 A58 A59 A60 6 10 12 14 6 10 12 14 10 12 14 15 10 12 14 15 12 14 15 33 12 14 15 33 5 7 8 9 5 7 8 9 -1 -1 -1 -1 -2 -2 -2 -2 180.0617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1123 179.9752 179.9812 180.1171 180.1073 180.0007 180.0214 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 4 4 16 16 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 29 29 9 9 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 6 17 6 17 5 18 19 5 18 19 5 18 19 10 22 23 10 22 23 10 22 23 7 20 21 7 20 21 7 20 21 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 13 30 13 30 13 30 31 32 31 32 -155.524 1.3033 1.2632 158.0905 153.9761 31.4645 -83.1564 86.7737 -35.7379 -150.3588 -70.7986 166.6899 52.069 155.2423 -82.3031 32.0747 87.8469 -149.6985 -35.3207 -70.0475 52.407 166.7849 73.0721 -165.0452 -49.7222 -164.314 -42.4313 72.8917 -49.0852 72.7975 -171.8795 177.8556 -60.3175 55.8279 56.3576 178.1846 -65.6701 -59.3701 62.4569 178.6022 -179.9827 -57.7919 58.4375 58.0816 -179.7275 -63.4982 -57.9479 64.2429 -179.5277 179.759 58.8541 -56.7238 57.5599 -63.345 -178.9228 -58.376 -179.2808 65.1413 136.7964 -44.0042 -101.5244 77.6751 13.9937 -166.8068 178.9873 -1.0854 -0.1612 179.7661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7114 LenP2D= 22949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.87D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00194 0.00290 0.00310 0.00317 0.00487 0.00636 0.01684 0.02242 0.02323 0.02628 0.02798 0.02971 0.03035 0.03312 0.03454 0.03460 0.03501 0.03625 0.03805 0.04078 0.04111 0.04769 0.04786 0.04825 0.04876 0.05428 0.05470 0.05887 0.06099 0.08280 0.08329 0.08399 0.08567 0.08724 0.09169 0.09371 0.09603 0.12058 0.12196 0.12301 0.12373 0.12516 0.12820 0.13835 0.14781 0.15438 0.15974 0.16004 0.16064 0.16214 0.16840 0.21391 0.21775 0.21870 0.21907 0.21928 0.21993 0.22730 0.23472 0.27158 0.28439 0.28876 0.29034 0.29097 0.30256 0.30674 0.30941 0.31527 0.31716 0.31858 0.32490 0.32574 0.32641 0.32693 0.32755 0.32794 0.32844 0.32889 0.32908 0.32921 0.33809 0.34338 0.34592 0.34657 0.36055 0.36164 0.40100 0.43066 0.52449 0.59579 0.99956 1.02357 RFO step: Lambda=-2.76851277D-08. 1 2 0.00124877 0.00000040 0.00000016 0.00000001 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 R31 R32 R33 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.88433 2.84878 2.82739 2.86709 2.07773 2.89392 2.07690 2.93254 2.09138 2.09379 2.92347 2.09505 2.09562 2.77746 2.09413 2.09322 2.92004 2.09548 2.09874 2.93331 2.09772 2.09407 2.86181 2.10021 2.09277 2.34427 2.56432 2.08337 2.59547 2.07123 2.07386 2.34293 2.03041 2.03342 1.95143 2.12666 2.03694 2.03729 2.00792 1.98458 2.12520 2.05687 2.01330 1.96735 1.88975 1.90582 1.91851 1.91439 1.86507 1.99623 1.88963 1.91004 1.89872 1.90682 1.85726 1.95362 1.90635 1.89620 1.92123 1.92496 1.85885 1.96428 1.92054 1.90933 1.89904 1.90821 1.85945 1.96985 1.90796 1.91396 1.90755 1.90333 1.85782 1.96773 1.89002 1.91390 1.90869 1.91681 1.86359 2.19033 2.01794 2.07489 2.12475 2.12013 2.03831 3.11410 3.14348 3.14086 3.14309 3.13440 3.14655 3.14230 3.14197 -2.66370 0.01950 0.03908 2.72228 2.72217 0.59594 -1.42868 1.51045 -0.61578 -2.64040 -1.19224 2.96471 0.94010 2.81570 -1.33527 0.68578 1.59022 -2.56075 -0.53970 -1.10360 1.02861 3.04966 1.10203 -3.06124 -1.04370 -3.07126 -0.95135 1.06620 -1.02547 1.09444 3.11198 3.04795 -1.11411 0.92306 0.93304 3.05416 -1.19185 -1.08776 1.03336 3.07053 3.13047 -1.02590 1.00475 0.99716 3.12398 -1.12856 -1.02719 1.09963 3.13028 3.08685 0.97256 -1.05482 0.95980 -1.15449 3.10132 -1.06464 3.10426 1.07689 2.12069 -1.01253 -2.05887 1.09110 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0.00005 -0.00007 -0.00011 -0.00007 -0.00011 -0.00007 -0.00010 -0.00006 0.00006 -0.00002 0.00010 -0.00003 0.00006 0.00000 -0.00004 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00004 -0.00005 0.00003 -0.00001 -0.00006 0.00001 0.00001 0.00005 -0.00007 -0.00009 0.00001 0.00007 -0.00001 0.00004 0.00003 -0.00006 0.00005 -0.00006 0.00006 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00014 0.00009 0.00003 0.00004 0.00005 -0.00007 -0.00003 0.00000 0.00002 -0.00003 0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00005 -0.00005 0.00000 -0.00004 0.00004 -0.00002 0.00005 -0.00004 0.00001 0.00020 -0.00032 0.00022 -0.00016 -0.00035 -0.00014 0.00008 0.00017 0.00018 0.00009 0.00010 -0.00049 -0.00044 -0.00041 -0.00053 -0.00048 -0.00045 -0.00045 -0.00040 -0.00037 -0.00066 -0.00064 -0.00066 -0.00063 -0.00061 -0.00062 -0.00062 -0.00060 -0.00062 0.00005 0.00008 0.00005 0.00005 0.00008 0.00005 -0.00002 0.00001 -0.00002 0.00014 0.00009 0.00012 0.00010 0.00005 0.00008 0.00013 0.00008 0.00011 0.00023 0.00026 0.00026 0.00027 0.00029 0.00030 0.00025 0.00027 0.00028 0.00010 0.00007 0.00015 0.00006 0.00003 0.00011 0.00006 0.00003 0.00012 0.00005 -0.00001 0.00006 0.00000 0.00003 -0.00002 -0.00008 0.00003 -0.00002 0.00009 2.88430 2.84884 2.82739 2.86705 2.07772 2.89388 2.07687 2.93254 2.09140 2.09379 2.92345 2.09507 2.09561 2.77744 2.09415 2.09322 2.92004 2.09548 2.09873 2.93331 2.09771 2.09408 2.86179 2.10022 2.09278 2.34424 2.56430 2.08335 2.59550 2.07122 2.07382 2.34289 2.03036 2.03345 1.95142 2.12661 2.03695 2.03730 2.00797 1.98451 2.12511 2.05688 2.01337 1.96734 1.88979 1.90584 1.91845 1.91444 1.86501 1.99629 1.88964 1.91001 1.89871 1.90681 1.85725 1.95349 1.90644 1.89623 1.92126 1.92501 1.85878 1.96425 1.92054 1.90934 1.89901 1.90824 1.85946 1.96983 1.90799 1.91395 1.90756 1.90332 1.85782 1.96774 1.89001 1.91388 1.90871 1.91686 1.86354 2.19033 2.01789 2.07494 2.12473 2.12018 2.03827 3.11412 3.14368 3.14054 3.14331 3.13424 3.14620 3.14216 3.14206 -2.66353 0.01968 0.03917 2.72237 2.72167 0.59549 -1.42909 1.50992 -0.61626 -2.64084 -1.19269 2.96431 0.93973 2.81504 -1.33592 0.68512 1.58959 -2.56136 -0.54033 -1.10423 1.02800 3.04904 1.10209 -3.06116 -1.04365 -3.07121 -0.95127 1.06625 -1.02549 1.09445 3.11197 3.04809 -1.11403 0.92318 0.93315 3.05422 -1.19177 -1.08763 1.03344 3.07064 3.13070 -1.02564 1.00502 0.99743 3.12427 -1.12826 -1.02694 1.09990 3.13056 3.08694 0.97262 -1.05467 0.95986 -1.15446 3.10143 -1.06458 3.10429 1.07700 2.12073 -1.01254 -2.05881 1.09110 -0.01918 3.13074 -3.13680 0.00430 -0.00378 3.13732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.005736 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.424896e-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 R30 R31 R32 R33 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 2 3 3 4 16 6 17 5 18 19 7 20 21 10 22 23 8 24 25 9 26 27 11 28 29 12 13 30 14 31 32 15 33 1.5263 1.5075 1.4962 1.5172 1.0995 1.5314 1.099 1.5518 1.1067 1.108 1.547 1.1087 1.109 1.4698 1.1082 1.1077 1.5452 1.1089 1.1106 1.5522 1.1101 1.1081 1.5144 1.1114 1.1074 1.2405 1.357 1.1025 1.3735 1.096 1.0974 1.2398 1.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 A51 A52 1 1 3 3 4 1 1 2 2 6 2 2 2 5 5 18 4 4 4 7 7 20 3 3 3 10 10 22 5 5 5 8 8 24 7 7 7 9 9 26 8 8 8 11 11 28 9 9 13 11 11 31 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 13 13 13 4 16 4 16 16 6 17 6 17 17 5 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 13 30 30 31 32 32 116.5061 111.8088 121.8488 116.7083 116.728 115.0456 113.708 121.7652 117.8498 115.3534 112.7209 108.2748 109.1953 109.9223 109.6863 106.8606 114.3754 108.2681 109.4373 108.7884 109.2528 106.4134 111.9343 109.2256 108.644 110.0782 110.2923 106.5045 112.5452 110.0388 109.3964 108.8069 109.3324 106.5385 112.8638 109.3181 109.6619 109.2945 109.053 106.4453 112.7427 108.2904 109.6583 109.3599 109.8249 106.7759 125.4965 115.6192 118.8826 121.7392 121.4745 116.7863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 A56 A57 A58 A59 6 10 12 14 6 10 12 10 12 14 15 10 12 14 12 14 15 33 12 14 15 5 7 8 9 5 7 8 -1 -1 -1 -1 -2 -2 -2 178.4249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1081 179.958 180.0859 179.5879 180.2841 180.0403 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 4 4 16 16 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 29 29 9 9 30 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 6 17 6 17 5 18 19 5 18 19 5 18 19 10 22 23 10 22 23 10 22 23 7 20 21 7 20 21 7 20 21 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 13 30 13 30 13 30 31 32 31 -152.6186 1.1173 2.239 155.9749 155.9688 34.1446 -81.8572 86.5424 -35.2818 -151.2836 -68.3106 169.8653 53.8635 161.3276 -76.5056 39.2921 91.1127 -146.7205 -30.9228 -63.2319 58.9349 174.7326 63.1419 -175.3963 -59.7994 -175.9701 -54.5083 61.0886 -58.7552 62.7067 178.3035 174.6346 -63.8341 52.8874 53.4594 174.9907 -68.2878 -62.3243 59.207 175.9285 179.3628 -58.7796 57.5681 57.133 178.9907 -64.6617 -58.8537 63.004 179.3516 176.8633 55.7234 -60.4365 54.9923 -66.1475 177.6926 -60.9993 177.8608 61.701 121.5064 -58.0135 -117.9645 62.5155 -1.1005 179.3795 -179.721 0.2444 -0.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:13,15,11,14,9,12,8,7,10,5,6,4,3,2,1/CRV:1.3,2.2,3.3,4.2,6.2,9.2/rA:33OCCCCCCCCC2C3C2C3C2C2HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s6;s9;s10;s11;s12;s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.469556 0.000000 1.462000 1.510386 0.000000 2.514959 1.509052 2.624325 0.000000 3.808059 2.517849 3.408254 1.533271 0.000000 2.504504 2.631126 1.517914 3.975598 4.537970 0.000000 4.605371 3.162391 4.293538 2.551795 1.534516 5.124109 0.000000 5.997169 4.543914 5.458339 3.908348 2.533185 6.152973 1.534398 0.000000 7.009371 5.545884 6.562221 5.087194 3.899477 7.069309 2.535779 1.535696 0.000000 3.713939 3.354491 2.440854 4.490890 4.572287 1.436464 5.004141 5.714386 6.575332 0.000000 8.357641 6.888151 7.776497 6.380998 5.044391 8.224146 3.870843 2.511258 1.500674 7.549917 0.000000 4.831358 4.255750 3.499783 5.201990 4.938249 2.647245 5.218060 5.610698 6.384402 1.210783 7.158597 0.000000 9.245979 7.786241 8.601089 7.459888 6.162738 8.851955 4.937577 3.665647 2.498265 8.051892 1.331565 7.525789 0.000000 6.134980 5.420138 4.782265 6.194848 5.644286 4.012627 5.765266 5.805545 6.443317 2.576169 6.950202 1.365388 7.137316 0.000000 7.307578 6.515994 5.948187 7.176242 6.448058 5.221160 6.454724 6.227202 6.729738 3.784703 6.986154 2.573923 7.000215 1.208535 0.000000 2.148785 1.094237 2.259207 2.217448 2.932414 2.844371 3.021359 4.415456 5.145276 3.436549 6.548428 4.260121 7.336288 5.368829 6.432847 0.000000 2.150134 2.266893 1.093924 2.852919 3.488972 2.218223 4.659635 5.681860 6.947820 2.856826 8.057491 3.756326 8.943907 4.934616 6.043513 3.197692 0.000000 2.612614 2.159669 2.768888 1.110338 2.178620 4.269569 3.493011 4.693350 5.993990 4.887975 7.198149 5.646774 8.326393 6.666850 7.659748 3.109113 2.620804 0.000000 2.966500 2.150018 3.487774 1.109990 2.187105 4.774332 2.734482 4.171832 5.152023 5.393611 6.519323 6.132883 7.625427 7.125032 8.094122 2.519536 3.839402 1.758450 0.000000 4.583751 3.451840 4.260726 2.164433 1.108350 5.495721 2.174270 2.747909 4.181025 5.527911 5.148360 5.837742 6.376536 6.450196 7.167402 3.966092 4.129595 2.395607 2.599150 0.000000 3.912542 2.693025 3.102824 2.175718 1.108462 4.065619 2.177266 2.775531 4.200968 3.853125 5.179751 4.079955 6.193362 4.713731 5.500839 3.183914 3.023895 2.602771 3.099203 1.766515 0.000000 2.953075 3.498533 2.163673 4.780289 5.450892 1.118833 6.173412 7.197255 8.164360 2.107633 9.293745 3.215194 9.918405 4.527664 5.710191 3.835311 2.524099 4.869278 5.580201 6.330004 4.937897 0.000000 2.608387 2.779728 2.176100 4.272128 4.946785 1.119053 5.274345 6.398008 7.123080 2.108260 8.358776 3.214858 8.920560 4.526660 5.708765 2.611721 3.120238 4.734404 4.865336 5.977641 4.659112 1.769348 0.000000 4.297540 2.851366 3.945876 2.807560 2.177184 4.503914 1.107171 2.174681 2.765592 4.351279 4.162882 4.582570 5.004813 5.183274 5.930011 2.388005 4.525688 3.863901 3.043789 3.092893 2.531304 5.604210 4.498244 0.000000 4.882661 3.546242 4.887399 2.772270 2.177030 5.807875 1.107145 2.176768 2.767072 5.877360 4.162446 6.199817 5.265061 6.810004 7.517132 3.325209 5.313790 3.706909 2.492121 2.549250 3.094998 6.842533 5.827135 1.766578 0.000000 6.506117 5.112282 6.021814 4.186273 2.763957 6.886708 2.177503 1.107100 2.178462 6.507170 2.748423 6.424689 4.044204 6.605332 6.986976 5.152138 6.091815 4.787223 4.387623 2.513980 3.103344 7.880177 7.219804 3.093192 2.543619 0.000000 6.080238 4.658067 5.288740 4.212378 2.769457 5.830382 2.178213 1.108105 2.173041 5.172183 2.747734 4.884780 3.696085 4.914023 5.244700 4.601709 5.422594 4.914087 4.723713 3.071274 2.549582 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13263 0.85900 0.97072 0.95801 0.99112 1.09571 1.26214 0.27330 0.32818 0.40692 1.17441 0.81402 0.76629 0.51691 0.74127 0.88794 0.94065 0.02673 0.05122 0.14878 1.17439 0.81407 0.76393 0.52092 0.85525 0.79763 0.92049 0.08635 0.01059 0.13250 1.17426 0.81418 0.72521 0.64363 0.89455 0.88688 0.89842 0.11069 0.15154 0.16522 1.17428 0.81422 0.72263 0.62419 0.86185 0.91741 0.88493 0.05260 0.18980 0.14204 1.17419 0.81421 0.72592 0.67660 0.90944 0.87839 0.93175 0.17339 0.08580 0.19705 1.17428 0.81422 0.72482 0.60988 0.86982 0.91325 0.88105 0.06318 0.19301 0.14298 1.17429 0.81423 0.72498 0.61293 0.86448 0.91770 0.87943 0.05642 0.20278 0.12786 1.17426 0.81421 0.72695 0.63684 0.87264 0.92034 0.88669 0.07574 0.21418 0.13935 1.17449 0.81391 0.75321 0.29024 0.87778 0.87559 0.80552 0.05961 0.07219 0.16206 1.17447 0.81411 0.76329 0.42596 0.87426 0.82940 0.88144 0.03739 0.12975 0.09677 1.17431 0.81381 0.74415 0.25053 0.90261 0.89340 0.84738 0.14887 0.14868 0.18644 1.17440 0.81425 0.75424 0.57386 0.90638 0.84365 0.89030 0.21943 0.21409 0.22784 1.17441 0.81393 0.76295 0.15643 0.89393 0.88967 0.83380 0.07707 0.08345 0.14995 1.17449 0.81404 0.74768 0.53266 0.89348 0.88570 0.79891 0.20194 0.20278 0.23028 0.51946 0.24044 0.51760 0.23617 0.51041 0.26988 0.51119 0.27922 0.51460 0.28131 0.51293 0.27438 0.50002 0.24928 0.49782 0.25164 0.51693 0.27106 0.51474 0.29234 0.51503 0.29247 0.51298 0.27089 0.51001 0.28654 0.51242 0.27734 0.51945 0.26183 0.52102 0.26125 0.52083 0.25525 0.51578 0.18774 -0.9197 -0.2089 0.5223 1.0781 -97.3416 -89.8940 -88.4936 2.5012 0.2898 -1.6360 -5.4319 2.0157 3.4161 2.5012 0.2898 -1.6360 6.0487 31.5004 -8.7072 -36.0789 55.3383 19.4326 6.0944 2.4967 12.7991 -6.3891 -4686.0351 -2363.6672 -308.9750 -127.9611 -46.6425 -361.8908 13.9357 -32.6539 -68.7674 -1233.0270 -791.4343 -477.0469 -86.3726 -39.9036 -81.7972 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 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:13,15,11,14,9,12,8,7,10,5,6,4,3,2,1/CRV:1.3,2.2,3.3,4.2,6.2,9.2/rA:33OCCCCCCCCC2C3C2C3C2C2HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s6;s9;s10;s11;s12;s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.526323 0.000000 1.507509 1.496192 0.000000 2.588156 1.517200 2.633662 0.000000 3.913240 2.555162 3.448208 1.551835 0.000000 2.563668 2.645030 1.531396 3.995577 4.569659 0.000000 4.655343 3.141698 4.213712 2.604447 1.547034 4.987932 0.000000 6.105502 4.589398 5.470660 3.972364 2.571793 6.119341 1.545220 0.000000 7.095744 5.576442 6.515718 5.183841 3.961045 6.932733 2.580900 1.552243 0.000000 3.826614 3.430770 2.487354 4.545111 4.628516 1.469767 4.876752 5.691451 6.428249 0.000000 8.501097 6.975372 7.820665 6.488557 5.124929 8.207665 3.930167 2.553511 1.514403 7.540726 0.000000 4.970197 4.358721 3.562371 5.264193 4.993206 2.710032 5.091897 5.581065 6.218801 1.240536 7.140386 0.000000 9.371264 7.862777 8.565941 7.546255 6.182735 8.748365 4.985604 3.653355 2.553686 7.906965 1.356979 7.329376 0.000000 6.280726 5.532589 4.847580 6.256791 5.696262 4.083431 5.649549 5.778559 6.272709 2.613989 6.934700 1.373461 6.897772 0.000000 7.483031 6.657839 6.041132 7.259858 6.516561 5.323222 6.368320 6.216654 6.571261 3.853810 6.978701 2.613285 6.727664 1.239825 0.000000 2.187568 1.099488 2.219502 2.238588 2.965137 2.815118 2.982685 4.447425 5.154493 3.496072 6.621359 4.367968 7.448938 5.501412 6.602831 0.000000 2.193817 2.232234 1.099049 2.828124 3.489702 2.234832 4.554228 5.660569 6.874740 2.851889 8.069766 3.742935 8.827916 4.912944 6.043209 3.149825 0.000000 2.659561 2.140037 2.753440 1.106713 2.191671 4.264448 3.547539 4.756627 6.093965 4.891335 7.305766 5.642829 8.369647 6.651620 7.660097 3.108719 2.570579 0.000000 3.020434 2.152891 3.489568 1.107987 2.189581 4.792736 2.849707 4.251894 5.306363 5.456582 6.647196 6.211160 7.793430 7.207720 8.200966 2.548074 3.815449 1.778698 0.000000 4.707621 3.490130 4.368208 2.171613 1.108655 5.592054 2.174219 2.754536 4.217543 5.652227 5.186547 5.957658 6.348000 6.562303 7.289109 3.968624 4.241857 2.470080 2.520748 0.000000 4.066034 2.804309 3.210579 2.187082 1.108955 4.196490 2.180477 2.832072 4.265394 4.008569 5.289076 4.224766 6.187653 4.842647 5.634260 3.323144 3.036442 2.530771 3.102553 1.775865 0.000000 2.952434 3.484571 2.165835 4.790184 5.487901 1.108166 6.041882 7.171681 8.027219 2.122864 9.281323 3.268066 9.799495 4.594081 5.810239 3.774483 2.571202 4.861898 5.580550 6.451403 5.063486 0.000000 2.667799 2.752247 2.157941 4.246103 4.904468 1.107684 5.056222 6.269041 6.887767 2.125186 8.238033 3.268436 8.766932 4.592134 5.806748 2.523590 3.116942 4.704590 4.843464 5.971342 4.733929 1.775510 0.000000 4.353565 2.853923 3.796985 2.894206 2.190564 4.272798 1.108881 2.173038 2.792331 4.092589 4.219137 4.315557 5.056242 4.929653 5.714705 2.421064 4.325182 3.902529 3.256830 3.095525 2.514146 5.369293 4.222133 0.000000 4.849875 3.430063 4.741462 2.800591 2.183564 5.580495 1.110604 2.181144 2.814901 5.676641 4.205531 6.015266 5.361550 6.646806 7.391040 3.133693 5.189559 3.800330 2.593983 2.559638 3.096255 6.623316 5.487362 1.778817 0.000000 6.613625 5.146296 6.083923 4.227593 2.804504 6.914974 2.180558 1.110067 2.186415 6.569547 2.764399 6.493971 4.011727 6.686794 7.087799 5.145250 6.152603 4.869075 4.387836 2.527058 3.183843 7.930823 7.124452 3.090412 2.529402 0.000000 6.252429 4.776924 5.373132 4.281361 2.799544 5.906926 2.183563 1.108136 2.181845 5.259355 2.806508 4.960107 3.615462 4.984010 5.318537 4.746044 5.431558 4.936057 4.803448 3.054611 2.606476 6.912975 6.203162 2.536012 3.098202 1.776710 0.000000 7.182591 5.702122 6.828400 5.252579 4.225086 7.326555 2.775881 2.174269 1.111384 7.013836 2.155106 6.958980 3.246441 7.154173 7.542789 5.195909 7.276178 6.216536 5.141228 4.414947 4.775371 8.430016 7.162036 3.074945 2.549945 2.541674 3.088657 0.000000 6.918956 5.437902 6.263409 5.352452 4.264696 6.444451 2.833051 2.189176 1.107446 5.854381 2.158109 5.591535 2.678744 5.614904 5.915296 4.876637 6.728095 6.319050 5.560413 4.766811 4.445277 7.538995 6.314899 2.590043 3.175679 3.101661 2.525332 1.781038 0.000000 8.947443 7.428615 8.332411 6.730268 5.330059 8.878969 4.301807 2.871258 2.225461 8.278873 1.102470 7.922101 2.121802 7.745039 7.791436 7.178640 8.495189 7.462972 6.817920 5.158183 5.564630 9.941629 8.965837 4.826620 4.476873 2.631387 3.205265 2.587064 3.121850 0.000000 10.391075 8.879219 9.555729 8.490739 7.073983 9.752824 5.957779 4.540897 3.549646 8.859125 2.146514 8.211595 1.096047 7.668121 7.364372 8.508543 9.755982 9.264621 8.739861 7.135294 7.042755 10.787846 9.813789 6.101918 6.326564 4.723989 4.437314 4.166740 3.771696 2.466295 0.000000 9.206323 7.738534 8.348763 7.636075 6.362987 8.344228 5.112165 3.976411 2.824973 7.433862 2.144958 6.800227 1.097438 6.312460 6.107315 7.236397 8.686650 8.504758 7.940341 6.706838 6.296955 9.378742 8.302610 4.941003 5.548219 4.581874 3.848066 3.559213 2.491619 3.111075 1.868113 0.000000 8.533953 7.662198 7.088612 8.182557 7.324516 6.397657 7.109433 6.760612 7.000793 4.928252 7.193183 3.687730 6.764670 2.314269 1.074445 7.592509 7.052815 8.583894 9.111562 8.022438 6.436686 6.870796 6.866672 6.511478 8.135493 7.584967 5.811746 8.021966 6.363640 7.990197 7.265456 6.131578 0.000000 0.5187772 0.2918951 0.1969593 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7105 LenP2D= 22880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.84D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.161639108685 -618.267117883229 -0.105478774545 -618.425333663943 -0.158215780714 -618.156885196023 0.268448467920 -618.419225370325 -0.262340174302 -618.452218551930 -0.032993181604 -618.452402831484 -0.000184279554 -618.452445483560 -0.000042652076 -618.452449328411 -0.000003844851 -618.452483381439 -0.000034053028 -618.452483287202 0.000000094237 -618.452483538983 -0.000000251781 -618.452483570978 -0.000000031994 -618.452483590298 -0.000000019320 -618.452483592990 -0.000000002692 -618.452483593297 -0.000000000307 -618.452483593327 -0.000000000029 -618.452483593329 -0.000000000002 -618.452483593 18 6.158272506850e+02 -3.164658016842e+03 1.066652958052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61830958e-01 -8.21795900e-02 2.05506508e-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 30 31 32 33 8 6 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 1 1 1 1 0.032657679 -0.018607590 -0.012830318 -0.008488382 -0.001100343 0.010063821 -0.007721198 0.005188052 -0.003026798 0.003639461 -0.007472360 0.005377473 -0.001001491 -0.003097676 0.003232318 0.020069901 -0.002592875 -0.010583775 0.000011100 0.001814934 0.004000111 0.001562646 0.000286144 -0.003606470 0.001114897 -0.001577918 -0.003226603 0.025000420 -0.019693062 -0.009741717 0.012833204 -0.010550592 0.000573204 -0.031683138 0.030431057 0.011522905 -0.018752831 0.014584498 -0.003768004 0.033752515 -0.033235083 -0.011855309 -0.017780858 0.017181003 0.006325891 -0.001363079 0.005277772 -0.002001641 -0.004030973 -0.000424459 0.003659875 0.001709501 0.004305195 -0.002320820 -0.001786253 0.001169583 -0.000552248 -0.001735948 -0.000832221 -0.001022308 0.000238537 0.000551515 -0.000624550 -0.004884123 -0.001818401 -0.000060846 -0.001969046 -0.002251779 0.006691921 -0.000807317 0.001814068 -0.000271886 -0.000487993 -0.002124123 0.000503331 -0.000286640 -0.002109508 0.000508712 0.000439334 0.000625153 -0.000826303 0.002175313 -0.002096868 0.001781986 -0.001630104 0.000678667 0.001324885 -0.004226444 -0.001570951 0.005212373 -0.010334192 0.001015808 0.008071964 0.007756030 0.002934326 -0.011010144 -0.023990529 0.023298034 0.008478971 0.033752515 0.010736889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.465486357236 -618.465496883925 -0.000010526688 -618.465496869858 0.000000014066 -618.465496893243 -0.000000023385 -618.465496904618 -0.000000011375 -618.465496906511 -0.000000001893 -618.465496906734 -0.000000000223 -618.465496906751 -0.000000000017 -618.465496906747 0.000000000005 -618.465496907 9 6.150528083905e+02 -3.148481830208e+03 1.059003655815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 V V V V V V V V -18.774238 -9.965850 -9.957889 -9.942993 -9.940002 -9.937572 -9.935438 -9.924975 -9.904869 -9.902852 -9.899888 -9.896126 -9.894979 -9.893592 -9.888224 -0.963326 -0.746115 -0.738532 -0.715549 -0.714660 -0.675707 -0.664051 -0.626229 -0.587243 -0.569791 -0.551979 -0.535600 -0.514430 -0.492418 -0.472640 -0.453801 -0.437717 -0.430771 -0.420346 -0.409161 -0.391441 -0.382369 -0.373510 -0.367688 -0.356089 -0.345273 -0.325435 -0.321154 -0.312623 -0.311050 -0.309611 -0.296341 -0.290529 -0.283324 -0.278928 -0.265406 -0.230299 -0.225304 -0.220413 -0.215529 -0.059578 -0.056150 -0.019980 0.028965 0.042146 0.075990 0.084172 0.088173 0.090767 0.092615 0.096223 0.099274 0.108639 0.120564 0.122329 0.125322 0.134080 0.141969 0.146080 0.155916 0.158409 0.158966 0.164596 0.168934 0.178724 0.183815 0.189252 0.189809 0.198748 0.199198 0.209486 0.218959 0.224344 0.237336 0.241636 0.246381 0.249580 0.253765 0.259573 0.275737 0.278955 0.290269 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13274 0.85891 0.97734 0.97050 0.95991 1.05647 1.28675 0.29360 0.32651 0.43666 1.17446 0.81402 0.76467 0.52751 0.72544 0.88238 0.94207 0.03172 0.04269 0.15251 1.17444 0.81406 0.76237 0.53182 0.83187 0.79651 0.92617 0.08461 0.00113 0.15113 1.17428 0.81420 0.72524 0.64712 0.88487 0.89109 0.89575 0.10420 0.16280 0.15969 1.17430 0.81424 0.72256 0.63034 0.85290 0.91728 0.88158 0.05498 0.18375 0.14360 1.17422 0.81421 0.72790 0.67443 0.90706 0.86758 0.93062 0.18022 0.08075 0.17907 1.17430 0.81424 0.72407 0.61809 0.86317 0.91379 0.87779 0.06240 0.19642 0.13576 1.17432 0.81423 0.72498 0.61979 0.85456 0.91901 0.87520 0.05489 0.20669 0.12743 1.17428 0.81422 0.72623 0.65014 0.86291 0.92486 0.88091 0.07285 0.20950 0.14068 1.17453 0.81400 0.75328 0.33691 0.86350 0.86027 0.79626 0.05861 0.07573 0.17073 1.17452 0.81413 0.76251 0.44538 0.87173 0.88893 0.79945 0.03481 0.07484 0.16748 1.17434 0.81389 0.74422 0.28302 0.89129 0.88382 0.83937 0.14040 0.14746 0.19267 1.17446 0.81429 0.75444 0.58571 0.90352 0.88691 0.81763 0.22212 0.16394 0.27300 1.17443 0.81401 0.76222 0.19465 0.88447 0.87792 0.82789 0.07257 0.08316 0.15708 1.17454 0.81412 0.74728 0.55859 0.87818 0.86601 0.78962 0.19612 0.19850 0.23376 0.51740 0.24762 0.51542 0.24445 0.51118 0.27089 0.51143 0.27630 0.51366 0.28556 0.51285 0.27718 0.50351 0.24108 0.50278 0.24966 0.51577 0.27216 0.51323 0.29772 0.51357 0.29578 0.51284 0.27114 0.50998 0.29379 0.51276 0.27989 0.51556 0.27259 0.51324 0.27286 0.51287 0.26875 0.49587 0.21993 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 30 31 32 33 O C 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 H H H H -0.299407 -0.057477 -0.074114 -0.459230 -0.375541 -0.536061 -0.380030 -0.371105 -0.456574 0.096184 -0.033761 -0.110481 -0.596022 0.151605 -0.456712 0.234981 0.240129 0.217929 0.212268 0.200780 0.209963 0.255414 0.247562 0.212064 0.189052 0.190649 0.216019 0.196229 0.207354 0.211850 0.213909 0.218380 0.284195 0.00000 -4.97934287e-01 -5.61256388e-02 2.17425565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2656 -0.1427 0.5526 1.3884 -99.1736 -88.6239 -90.1315 3.1772 -0.7025 -1.1631 -6.5306 4.0191 2.5115 3.1772 -0.7025 -1.1631 -9.5668 32.6532 -3.8439 -45.7378 55.0873 22.9370 14.2178 2.5966 14.9236 -6.4898 -4711.4925 -2375.1771 -314.1803 -3.4890 -81.1822 -305.6723 50.5755 -26.0937 -33.6222 -1207.8237 -831.2281 -484.7201 -69.6287 -35.7317 -62.3489 0 -618.4654969 3.958E-9 1.62E-5 -4.8553234,2.9880942,1.8672292,2.3621528,-0.5222699,-0.8647466 C01 [X(C14H18O1)] -0.4979343 -0.0561256 0.2174256 @ 0.000001321 -0.000016274 0.000000128 -0.000020461 -0.000017803 -0.000002128 -0.000011668 0.000048429 0.000027424 0.000005999 0.000030728 -0.000021555 -0.000004739 0.000009401 -0.000013336 -0.000016934 -0.000013298 0.000006601 0.000003494 -0.000009897 -0.000000299 0.000001337 -0.000006834 0.000003045 -0.000019332 0.000006011 0.000015923 -0.000035655 0.000012414 0.000017455 -0.000018873 0.000013496 0.000004847 0.000040044 -0.000056023 -0.000027597 0.000035367 -0.000008429 -0.000003952 -0.000038199 0.000062259 0.000022145 0.000015491 -0.000025182 0.000001224 0.000007686 -0.000002108 0.000000891 0.000005235 -0.000014956 -0.000011107 -0.000003878 -0.000013055 0.000007607 0.000001967 -0.000003869 0.000003709 -0.000002721 -0.000005695 0.000007232 0.000002644 -0.000003156 -0.000002385 0.000010419 0.000004883 -0.000007608 0.000016756 0.000003096 -0.000000180 -0.000000429 0.000006113 0.000000845 -0.000000281 0.000004329 -0.000000657 0.000000408 0.000004553 -0.000000333 -0.000001235 0.000004541 0.000000828 0.000003480 0.000000584 -0.000006573 0.000008281 -0.000001979 -0.000007825 0.000008824 -0.000000708 -0.000008255 0.000000331 0.000006823 -0.000006425 -0.000015365 -0.000002770 0.000007214 0.000020689 -0.000015622 -0.000006902 184.14919999999995 AuxInfo=1/0/N:13,15,11,14,9,12,8,7,10,5,6,4,3,2,1/CRV:1.3,2.2,3.3,4.2,6.2,9.2/rA:33OCCCCCCCCC2C3C2C3C2C2HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s6;s9;s10;s11;s12;s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000180093 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:13,15,11,14,9,12,8,7,10,5,6,4,3,2,1/CRV:1.3,2.2,3.3,4.2,6.2,9.2/rA:33OCCCCCCCCC2C3C2C3C2C2HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s6;s9;s10;s11;s12;s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-942.inp" -scrdir="/scratch/" chk=000180093-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 000180093 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 16 12 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 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000222 0.000050 0.072469 0.029929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.270753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.9598376787 186 432 186 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 33 33 33 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 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:13,15,11,14,9,12,8,7,10,5,6,4,3,2,1/CRV:1.3,2.2,3.3,4.2,6.2,9.2/rA:33OCCCCCCCCC2C3C2C3C2C2HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s6;s9;s10;s11;s12;s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.526324 0.000000 1.507510 1.496193 0.000000 2.588156 1.517199 2.633662 0.000000 3.913241 2.555162 3.448208 1.551835 0.000000 2.563669 2.645031 1.531395 3.995577 4.569660 0.000000 4.655344 3.141698 4.213712 2.604448 1.547034 4.987933 0.000000 6.105503 4.589398 5.470660 3.972365 2.571793 6.119341 1.545220 0.000000 7.095744 5.576442 6.515717 5.183842 3.961045 6.932733 2.580900 1.552243 0.000000 3.826615 3.430770 2.487354 4.545111 4.628516 1.469767 4.876752 5.691451 6.428249 0.000000 8.501098 6.975372 7.820665 6.488558 5.124929 8.207666 3.930167 2.553511 1.514404 7.540726 0.000000 4.970198 4.358722 3.562371 5.264194 4.993207 2.710033 5.091898 5.581066 6.218801 1.240536 7.140387 0.000000 9.371265 7.862777 8.565941 7.546255 6.182735 8.748366 4.985604 3.653355 2.553686 7.906966 1.356979 7.329377 0.000000 6.280726 5.532588 4.847579 6.256790 5.696262 4.083431 5.649548 5.778559 6.272709 2.613988 6.934700 1.373461 6.897773 0.000000 7.483032 6.657839 6.041132 7.259858 6.516561 5.323223 6.368320 6.216654 6.571261 3.853810 6.978701 2.613285 6.727664 1.239825 0.000000 2.187568 1.099488 2.219501 2.238589 2.965138 2.815118 2.982685 4.447425 5.154494 3.496072 6.621360 4.367968 7.448939 5.501411 6.602831 0.000000 2.193817 2.232234 1.099048 2.828124 3.489703 2.234831 4.554228 5.660569 6.874740 2.851889 8.069766 3.742935 8.827916 4.912944 6.043209 3.149824 0.000000 2.659561 2.140036 2.753441 1.106712 2.191670 4.264448 3.547539 4.756627 6.093964 4.891334 7.305766 5.642829 8.369647 6.651619 7.660097 3.108719 2.570579 0.000000 3.020434 2.152891 3.489569 1.107987 2.189580 4.792736 2.849707 4.251893 5.306362 5.456582 6.647196 6.211160 7.793430 7.207720 8.200966 2.548074 3.815449 1.778698 0.000000 4.707621 3.490129 4.368208 2.171613 1.108654 5.592054 2.174219 2.754536 4.217543 5.652227 5.186548 5.957659 6.348001 6.562303 7.289109 3.968624 4.241858 2.470080 2.520748 0.000000 4.066035 2.804309 3.210580 2.187083 1.108955 4.196491 2.180477 2.832072 4.265394 4.008569 5.289076 4.224766 6.187652 4.842647 5.634260 3.323144 3.036443 2.530771 3.102553 1.775865 0.000000 2.952435 3.484571 2.165834 4.790184 5.487902 1.108166 6.041883 7.171681 8.027219 2.122864 9.281324 3.268066 9.799496 4.594081 5.810239 3.774483 2.571202 4.861898 5.580550 6.451403 5.063486 0.000000 2.667799 2.752247 2.157940 4.246103 4.904468 1.107684 5.056222 6.269041 6.887767 2.125186 8.238033 3.268435 8.766932 4.592133 5.806748 2.523590 3.116941 4.704590 4.843464 5.971342 4.733929 1.775510 0.000000 4.353566 2.853923 3.796985 2.894206 2.190564 4.272798 1.108880 2.173038 2.792330 4.092590 4.219137 4.315558 5.056242 4.929653 5.714705 2.421065 4.325182 3.902528 3.256829 3.095525 2.514146 5.369293 4.222134 0.000000 4.849876 3.430063 4.741463 2.800592 2.183564 5.580495 1.110605 2.181144 2.814901 5.676641 4.205531 6.015266 5.361550 6.646806 7.391040 3.133694 5.189560 3.800330 2.593983 2.559638 3.096254 6.623317 5.487362 1.778817 0.000000 6.613625 5.146296 6.083923 4.227593 2.804504 6.914974 2.180559 1.110067 2.186416 6.569547 2.764399 6.493971 4.011727 6.686793 7.087799 5.145251 6.152603 4.869075 4.387836 2.527058 3.183842 7.930823 7.124452 3.090412 2.529402 0.000000 6.252429 4.776923 5.373131 4.281361 2.799543 5.906926 2.183562 1.108135 2.181845 5.259355 2.806509 4.960107 3.615463 4.984010 5.318538 4.746044 5.431558 4.936056 4.803447 3.054611 2.606475 6.912975 6.203161 2.536011 3.098201 1.776710 0.000000 7.182591 5.702121 6.828399 5.252579 4.225086 7.326555 2.775880 2.174269 1.111384 7.013836 2.155106 6.958979 3.246442 7.154173 7.542789 5.195909 7.276178 6.216536 5.141228 4.414947 4.775371 8.430016 7.162035 3.074944 2.549945 2.541674 3.088657 0.000000 6.918957 5.437902 6.263409 5.352453 4.264697 6.444451 2.833051 2.189177 1.107446 5.854381 2.158109 5.591536 2.678744 5.614904 5.915296 4.876637 6.728095 6.319050 5.560413 4.766812 4.445277 7.538996 6.314900 2.590044 3.175680 3.101662 2.525332 1.781038 0.000000 8.947443 7.428615 8.332410 6.730268 5.330059 8.878970 4.301806 2.871257 2.225461 8.278873 1.102470 7.922102 2.121802 7.745039 7.791436 7.178640 8.495190 7.462972 6.817919 5.158184 5.564629 9.941630 8.965837 4.826619 4.476872 2.631387 3.205265 2.587064 3.121850 0.000000 10.391075 8.879219 9.555729 8.490740 7.073983 9.752825 5.957778 4.540897 3.549646 8.859124 2.146514 8.211595 1.096046 7.668121 7.364372 8.508544 9.755982 9.264620 8.739860 7.135294 7.042755 10.787846 9.813789 6.101918 6.326564 4.723989 4.437314 4.166740 3.771695 2.466295 0.000000 9.206324 7.738534 8.348763 7.636076 6.362987 8.344229 5.112165 3.976411 2.824973 7.433862 2.144958 6.800227 1.097439 6.312460 6.107315 7.236398 8.686651 8.504758 7.940341 6.706839 6.296954 9.378743 8.302610 4.941004 5.548219 4.581875 3.848066 3.559213 2.491620 3.111075 1.868113 0.000000 8.533953 7.662197 7.088611 8.182557 7.324516 6.397656 7.109432 6.760612 7.000792 4.928251 7.193183 3.687729 6.764670 2.314269 1.074444 7.592509 7.052814 8.583893 9.111561 8.022438 6.436686 6.870796 6.866671 6.511478 8.135493 7.584966 5.811746 8.021966 6.363640 7.990197 7.265455 6.131578 0.000000 C14H18O 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 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:13,15,11,14,9,12,8,7,10,5,6,4,3,2,1/CRV:1.3,2.2,3.3,4.2,6.2,9.2/rA:33OCCCCCCCCC2C3C2C3C2C2HHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s6;s9;s10;s11;s12;s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5187771 0.2918951 0.1969593 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= 8001 NPrTT= 40272 LenC2= 7105 LenP2D= 22880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.84D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.199032386229 -618.291762420459 -0.092730034229 -618.423590894811 -0.131828474352 -617.956435707206 0.467155187606 -618.403195601831 -0.446759894625 -618.464381254144 -0.061185652314 -618.465128952534 -0.000747698390 -618.465216621863 -0.000087669329 -618.465224827687 -0.000008205824 -618.465507596010 -0.000282768323 -618.465507504401 0.000000091609 -618.465507686298 -0.000000181897 -618.465507787574 -0.000000101275 -618.465507809966 -0.000000022392 -618.465507815055 -0.000000005089 -618.465507815178 -0.000000000123 -618.465507815184 -0.000000000007 -618.465507815192 -0.000000000008 -618.465507815 18 6.150526912331e+02 -3.148481487522e+03 1.059003450795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511327. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 2.76D+02 8.28D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 2.04D+02 2.87D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 1.72D+00 2.03D-01. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 5.83D-04 2.83D-03. 51 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 1.23D-07 6.18D-05. 4 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.49D-11 4.98D-07. 1 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 2.56D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.52D-15 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.508 -49.421 187.267 -11.672 9.865 104.522 300.000 -146.658 368.262 -42.705 44.457 178.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1570S Fri Oct 6 16:13:19 2017 -18.77424 -9.96586 -9.95790 -9.94300 -9.94000 -9.93757 -9.93544 -9.92497 -9.90487 -9.90286 -9.89989 -9.89612 -9.89498 -9.89359 -9.88823 -0.96333 -0.74612 -0.73853 -0.71555 -0.71466 -0.67571 -0.66405 -0.62623 -0.58725 -0.56979 -0.55198 -0.53560 -0.51443 -0.49242 -0.47264 -0.45381 -0.43772 -0.43077 -0.42035 -0.40916 -0.39144 -0.38237 -0.37351 -0.36769 -0.35609 -0.34527 -0.32544 -0.32116 -0.31262 -0.31105 -0.30961 -0.29634 -0.29053 -0.28332 -0.27893 -0.26541 -0.23030 -0.22530 -0.22042 -0.21553 -0.05958 -0.05615 -0.01998 0.02896 0.04214 0.07599 0.08416 0.08817 0.09077 0.09261 0.09623 0.09927 0.10864 0.12056 0.12233 0.12532 0.13408 0.14197 0.14608 0.15591 0.15841 0.15896 0.16459 0.16893 0.17871 0.18382 0.18925 0.18981 0.19875 0.19919 0.20948 0.21896 0.22433 0.23733 0.24162 0.24638 0.24957 0.25376 0.25958 0.27572 0.27894 0.29026 0.29102 0.29728 0.30522 0.30993 0.31885 0.32382 0.33693 0.33835 0.34502 0.34971 0.36394 0.37543 0.38293 0.39546 0.40111 0.40658 0.42332 0.42564 0.43275 0.44730 0.45752 0.47002 0.47920 0.48708 0.49373 0.50401 0.51764 0.52547 0.54916 0.56105 0.57508 0.59798 0.60513 0.62836 0.65193 0.68736 0.71691 0.73856 0.77230 0.80197 0.83585 0.84457 0.87032 0.87960 0.88801 0.90148 0.92113 0.93506 0.95229 0.95887 0.97855 0.99539 1.00219 1.01952 1.03298 1.07545 1.08390 1.09162 1.11419 1.14008 1.14813 1.16146 1.17074 1.18691 1.21175 1.22645 1.25019 1.30974 1.32235 1.35530 1.36997 1.38098 1.46956 1.68267 22.26615 22.40777 22.44173 22.52001 22.53815 22.57547 22.62082 22.63413 22.65080 22.66818 22.67678 22.69305 22.74036 22.81718 41.51417 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 30 31 32 33 O C 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 H H H H -0.299385 -0.057490 -0.074172 -0.459323 -0.375466 -0.536160 -0.380127 -0.371211 -0.456438 0.096271 -0.033757 -0.110557 -0.596024 0.151654 -0.456727 0.235002 0.240160 0.217944 0.212314 0.200772 0.209950 0.255433 0.247595 0.212108 0.189086 0.190659 0.216047 0.196204 0.207326 0.211822 0.213903 0.218386 0.284199 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 C C C C C C C C C C C C C C -0.299385 0.177512 0.165989 -0.029065 0.035256 -0.033132 0.021068 0.035495 -0.052908 0.096271 0.178065 -0.110557 -0.163735 0.151654 -0.172528 0.00000 -4.99487925e-01 7.49874229e-03 2.20457908e-01 1.70508093e+02 -4.94208883e+01 1.87267190e+02 -1.16719141e+01 9.86543150e+00 1.04522030e+02 -3.7227 -0.0011 -0.0009 -0.0007 4.9026 6.4513 11.2576 30.8340 34.2637 1 2 3 4 5 6 7 8 9 10 11 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