Gaussian 09 GINC-KIMIK2026 CBGUSER 000074383 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:11,4,5,8,12,9,10,6,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;s6;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29149.inp" -scrdir="/scratch/" chk=000074383.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074383 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 16 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 15.9949146 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 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 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 2 8 3 4 5 6 7 13 14 15 16 17 18 9 19 10 20 11 21 22 12 23 12 24 25 26 27 28 1.4462 1.4123 1.4916 1.55 1.5452 1.3948 1.3948 1.0974 1.0974 1.0935 1.0966 1.0955 1.0956 1.3949 1.0839 1.3949 1.0862 1.5138 1.0917 1.0941 1.3948 1.0862 1.3949 1.0861 1.0939 1.0951 1.0952 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 6 2 2 2 13 13 14 2 2 2 16 16 17 3 3 9 3 3 10 1 1 1 11 11 21 6 6 12 7 7 12 8 8 8 25 25 26 9 9 10 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 3 4 5 4 5 5 6 7 7 13 14 15 14 15 15 16 17 18 17 18 18 9 19 19 10 20 20 11 21 22 21 22 22 12 23 23 12 24 24 25 26 27 26 27 27 10 28 28 110.5985 110.4596 104.7653 106.6934 114.8953 110.7712 108.7952 119.9989 120.002 119.9991 110.4251 110.3411 115.6835 107.2208 106.3991 106.3449 110.4576 111.5782 112.1017 108.3081 105.6312 108.5198 120.0043 123.3976 116.5922 119.9995 121.3535 118.6398 109.013 112.9212 112.4921 105.4733 107.197 109.3493 119.9966 120.0569 119.9463 119.9981 120.0116 119.9898 111.0802 110.5888 110.674 108.7264 108.7718 106.8768 120.0024 120.0017 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 2 2 2 1 1 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 7 7 2 2 6 6 3 3 19 19 3 3 20 20 1 1 1 21 21 21 22 22 22 6 6 23 23 7 7 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 4 5 11 21 22 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 19 9 19 10 20 10 20 12 23 12 23 12 24 12 24 25 26 27 25 26 27 25 26 27 10 28 10 28 9 28 9 28 -60.0031 64.259 179.5293 -179.9988 -63.1215 61.2413 118.2369 -61.7471 0.0059 -179.9781 -123.7672 56.2488 48.951 167.3093 -71.9385 170.339 -71.3027 49.4495 -64.8457 53.5126 174.2648 -61.65 177.8144 55.8585 178.0824 57.5468 -64.4091 50.8773 -69.6582 168.3859 -179.983 0.9254 0.001 -179.0906 179.9901 0.9821 0.006 -179.002 -0.001 -179.8155 179.1509 -0.6636 -0.0131 -179.7678 179.0216 -0.7331 179.8744 -59.3048 58.9387 58.3529 179.1737 -62.5828 -58.1058 62.7151 -179.0414 -0.006 179.9888 179.8087 -0.1965 0.0131 -179.9817 179.7679 -0.2269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5254 LenP2D= 18223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.35D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00268 0.00306 0.00464 0.01184 0.01475 0.01852 0.02151 0.02154 0.02157 0.02157 0.02158 0.02166 0.02183 0.02285 0.05010 0.05294 0.05518 0.05568 0.05599 0.05643 0.05688 0.05760 0.05813 0.06532 0.08938 0.11090 0.13594 0.14702 0.15641 0.15917 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16020 0.16061 0.16147 0.16183 0.16539 0.17003 0.18742 0.21618 0.22005 0.22008 0.23598 0.24940 0.27977 0.28234 0.29065 0.31194 0.32838 0.33958 0.33992 0.34082 0.34197 0.34209 0.34226 0.34270 0.34381 0.34467 0.34545 0.35030 0.35261 0.35268 0.35275 0.35461 0.36084 0.38698 0.42150 0.42370 0.43814 0.46417 0.46575 0.46815 0.49155 RFO step: Lambda=-4.01101040D-08. 1 2 0.00128622 0.00000081 0.00000063 0.00000010 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 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 D61 D62 D63 2.82199 2.78639 2.91790 2.92152 2.92221 2.67844 2.68432 2.08643 2.08727 2.08673 2.08659 2.08648 2.08436 2.67361 2.06962 2.66603 2.07128 2.89100 2.09814 2.09829 2.66943 2.07152 2.67445 2.07145 2.08941 2.08626 2.08627 2.07097 2.02317 1.91830 1.92606 1.79161 1.98249 1.91239 1.92350 2.14083 2.07490 2.06643 1.89894 1.93631 1.96227 1.88212 1.89666 1.88555 1.91808 1.93149 1.91969 1.90679 1.89264 1.89454 2.10854 2.09694 2.07771 2.11088 2.06810 2.10409 1.86277 1.92194 1.92391 1.92916 1.93608 1.89030 2.09920 2.08969 2.09430 2.09774 2.09142 2.09402 1.92895 1.93060 1.92743 1.89448 1.89416 1.88711 2.08358 2.09947 2.10013 -1.15995 1.03983 3.08963 2.99550 -1.19312 0.89150 2.54892 -0.64226 0.38151 -2.80966 -1.77799 1.31402 0.83043 2.89820 -1.27134 2.99362 -1.22180 0.89185 -1.13612 0.93165 3.04530 -1.08967 3.08605 0.99280 -3.12749 1.04822 -1.04502 0.96195 -1.14552 3.04442 3.09037 -0.05104 -0.00186 3.13991 -3.09459 0.06358 -0.00045 -3.12546 0.00123 -3.14119 -3.14054 0.00022 0.00340 -3.13801 3.12808 -0.01334 3.10787 -1.07670 1.01172 1.01796 3.11659 -1.07819 -1.07912 1.01950 3.10791 0.00172 3.14100 -3.13904 0.00024 -0.00401 3.13989 3.13740 -0.00188 0.00003 0.00004 0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 -0.00009 -0.00005 -0.00008 0.00005 0.00007 0.00009 0.00015 -0.00012 -0.00001 -0.00002 0.00000 -0.00008 0.00006 -0.00003 0.00008 -0.00006 -0.00002 0.00007 0.00001 0.00002 -0.00002 0.00001 -0.00007 0.00006 0.00001 0.00006 -0.00007 -0.00003 0.00006 -0.00001 0.00004 0.00005 -0.00010 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00007 -0.00001 0.00002 0.00002 0.00007 0.00000 0.00000 0.00000 0.00059 0.00055 0.00059 0.00067 0.00074 0.00064 -0.00138 -0.00095 -0.00129 -0.00085 -0.00148 -0.00105 0.00048 0.00054 0.00059 0.00036 0.00042 0.00046 0.00055 0.00061 0.00065 0.00060 0.00064 0.00064 0.00071 0.00075 0.00075 0.00054 0.00059 0.00058 0.00036 0.00042 -0.00007 -0.00001 -0.00038 -0.00015 0.00004 0.00027 0.00008 0.00004 0.00002 -0.00002 -0.00001 0.00006 -0.00025 -0.00018 0.00015 0.00012 0.00015 0.00008 0.00004 0.00008 0.00015 0.00011 0.00015 -0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00005 -0.00007 0.00003 -0.00006 0.00008 0.00003 -0.00004 -0.00005 0.00004 -0.00001 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00005 0.00004 -0.00002 0.00001 -0.00007 0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00020 0.00000 -0.00005 -0.00005 -0.00008 -0.00004 -0.00007 0.00003 0.00007 -0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00008 0.00000 0.00002 -0.00008 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00008 0.00008 -0.00010 -0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00003 0.00040 0.00032 0.00035 -0.00114 -0.00119 -0.00116 -0.00032 -0.00037 -0.00027 -0.00032 -0.00028 -0.00033 0.00161 0.00168 0.00160 0.00160 0.00166 0.00159 0.00159 0.00166 0.00158 -0.00049 -0.00042 -0.00046 -0.00054 -0.00048 -0.00052 -0.00049 -0.00043 -0.00046 0.00007 0.00001 0.00012 0.00006 -0.00005 -0.00018 -0.00010 -0.00023 -0.00006 -0.00011 -0.00001 -0.00006 0.00004 -0.00008 0.00017 0.00005 -0.00095 -0.00087 -0.00089 -0.00095 -0.00088 -0.00089 -0.00090 -0.00082 -0.00083 0.00000 0.00003 0.00005 0.00008 0.00002 -0.00002 0.00013 0.00010 0.00008 -0.00011 0.00009 0.00002 -0.00008 -0.00005 0.00004 -0.00001 -0.00006 -0.00003 -0.00002 0.00000 -0.00004 -0.00006 -0.00002 -0.00005 -0.00003 -0.00003 0.00001 0.00001 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00005 -0.00006 -0.00007 -0.00002 0.00009 0.00011 0.00012 -0.00008 -0.00003 0.00018 0.00000 -0.00013 0.00002 -0.00011 0.00005 -0.00013 0.00001 0.00014 -0.00002 0.00005 -0.00005 0.00002 -0.00009 0.00007 0.00001 0.00005 -0.00006 0.00005 0.00006 0.00001 -0.00004 0.00002 -0.00009 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00001 -0.00012 0.00000 -0.00002 0.00007 0.00001 -0.00003 0.00003 0.00098 0.00087 0.00094 -0.00047 -0.00045 -0.00053 -0.00170 -0.00132 -0.00156 -0.00117 -0.00176 -0.00137 0.00209 0.00222 0.00219 0.00195 0.00208 0.00205 0.00214 0.00227 0.00224 0.00011 0.00022 0.00018 0.00017 0.00027 0.00023 0.00005 0.00016 0.00012 0.00043 0.00043 0.00005 0.00005 -0.00044 -0.00033 -0.00007 0.00004 0.00001 -0.00008 0.00001 -0.00008 0.00003 -0.00002 -0.00008 -0.00013 -0.00080 -0.00076 -0.00073 -0.00088 -0.00084 -0.00082 -0.00075 -0.00071 -0.00068 -0.00005 0.00000 0.00004 0.00009 0.00003 -0.00002 0.00008 0.00003 2.82206 2.78628 2.91800 2.92153 2.92214 2.67839 2.68436 2.08642 2.08721 2.08670 2.08656 2.08648 2.08432 2.67355 2.06960 2.66598 2.07125 2.89097 2.09815 2.09829 2.66938 2.07151 2.67442 2.07144 2.08939 2.08622 2.08624 2.07095 2.02314 1.91825 1.92600 1.79154 1.98247 1.91248 1.92361 2.14095 2.07482 2.06640 1.89912 1.93631 1.96214 1.88213 1.89654 1.88559 1.91795 1.93149 1.91983 1.90677 1.89269 1.89449 2.10855 2.09686 2.07778 2.11088 2.06815 2.10403 1.86282 1.92200 1.92392 1.92912 1.93609 1.89020 2.09921 2.08968 2.09429 2.09773 2.09143 2.09403 1.92901 1.93061 1.92732 1.89448 1.89414 1.88718 2.08359 2.09944 2.10015 -1.15897 1.04070 3.09056 2.99503 -1.19358 0.89097 2.54722 -0.64357 0.37996 -2.81083 -1.77975 1.31265 0.83252 2.90041 -1.26916 2.99557 -1.21972 0.89390 -1.13398 0.93392 3.04754 -1.08955 3.08627 0.99298 -3.12733 1.04849 -1.04479 0.96201 -1.14536 3.04454 3.09080 -0.05061 -0.00182 3.13996 -3.09503 0.06325 -0.00051 -3.12542 0.00125 -3.14127 -3.14052 0.00014 0.00343 -3.13803 3.12799 -0.01347 3.10707 -1.07745 1.01098 1.01709 3.11575 -1.07900 -1.07987 1.01879 3.10723 0.00167 3.14100 -3.13900 0.00034 -0.00398 3.13987 3.13748 -0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.005453 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.311902e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 2 8 3 4 5 6 7 13 14 15 16 17 18 9 19 10 20 11 21 22 12 23 12 24 25 26 27 28 1.4933 1.4745 1.5441 1.546 1.5464 1.4174 1.4205 1.1041 1.1045 1.1042 1.1042 1.1041 1.103 1.4148 1.0952 1.4108 1.0961 1.5299 1.1103 1.1104 1.4126 1.0962 1.4153 1.0962 1.1057 1.104 1.104 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 6 2 2 2 13 13 14 2 2 2 16 16 17 3 3 9 3 3 10 1 1 1 11 11 21 6 6 12 7 7 12 8 8 8 25 25 26 9 9 10 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 3 4 5 4 5 5 6 7 7 13 14 15 14 15 15 16 17 18 17 18 18 9 19 19 10 20 20 11 21 22 21 22 22 12 23 23 12 24 24 25 26 27 26 27 27 10 28 28 115.9189 109.9105 110.3553 102.6517 113.5883 109.572 110.2083 122.6606 118.8828 118.3976 108.8012 110.9425 112.4298 107.8373 108.6704 108.0338 109.8978 110.666 109.9902 109.2512 108.4404 108.5489 120.8102 120.146 119.0438 120.9444 118.4932 120.5555 106.7289 110.1189 110.2318 110.5325 110.929 108.3061 120.2752 119.7304 119.9944 120.1917 119.8296 119.9787 110.5208 110.6154 110.4336 108.546 108.5273 108.1232 119.3805 120.2909 120.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 2 2 2 1 1 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 7 7 2 2 6 6 3 3 19 19 3 3 20 20 1 1 1 21 21 21 22 22 22 6 6 23 23 7 7 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 2 2 2 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 3 4 5 11 21 22 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 19 9 19 10 20 10 20 12 23 12 23 12 24 12 24 25 26 27 25 26 27 25 26 27 10 28 10 28 9 28 9 -66.4605 59.578 177.0227 171.6297 -68.3609 51.0791 146.0422 -36.7987 21.8592 -160.9817 -101.8712 75.288 47.5801 166.0544 -72.8425 171.5219 -70.0038 51.0993 -65.0948 53.3795 174.4826 -62.4333 176.8174 56.8835 -179.1922 60.0585 -59.8754 55.1158 -65.6335 174.4325 177.0654 -2.9243 -0.1068 179.9034 -177.3069 3.6428 -0.0257 -179.0759 0.0707 -179.977 -179.9394 0.0128 0.195 -179.7948 179.2256 -0.7641 178.0677 -61.6901 57.9672 58.325 178.5672 -61.7755 -61.8292 58.413 178.0703 0.0985 179.9661 -179.8536 0.014 -0.2299 179.9026 179.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:11,4,5,8,12,9,10,6,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;s6;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446209 0.000000 2.413389 1.491599 0.000000 2.374192 1.550043 2.563993 0.000000 2.400650 1.545233 2.499479 2.516698 0.000000 3.479140 2.500188 1.394846 2.848398 3.602493 0.000000 3.001057 2.500230 1.394849 3.861001 3.016426 2.415936 0.000000 1.412264 2.350135 2.815470 2.782060 3.680899 3.456106 3.482402 0.000000 4.643998 3.782018 2.416018 4.240996 4.749791 1.394870 2.789778 4.490319 0.000000 4.297563 3.782057 2.416006 4.977987 4.322159 2.789702 1.394922 4.510679 2.416006 0.000000 2.383095 3.685745 4.198216 4.129345 4.778073 4.908908 4.571691 1.513822 5.817681 5.536200 0.000000 4.974786 4.281335 2.789736 5.130224 5.041015 2.415926 2.416018 4.935899 1.394849 1.394881 6.092670 0.000000 2.534127 2.189590 3.491444 1.097441 2.797826 3.927971 4.673246 3.032677 5.321360 5.893018 4.097413 6.161640 0.000000 3.333522 2.188480 2.923584 1.097385 2.703756 2.953242 4.226055 3.832125 4.267103 5.229359 5.216876 5.245975 1.766838 0.000000 2.792205 2.251092 2.846120 1.093455 3.512693 2.723512 4.194126 2.622801 4.028008 5.137963 3.968921 5.070999 1.754311 1.753645 0.000000 2.667745 2.185115 3.450224 2.683466 1.096584 4.481798 4.044899 3.983627 5.720727 5.385276 4.901754 6.097849 2.517083 2.902186 3.744286 0.000000 3.370980 2.198414 2.755741 2.853448 1.095510 3.584791 3.300421 4.525640 4.626721 4.409989 5.749424 4.970423 3.289995 2.602919 3.838782 1.776899 0.000000 2.646024 2.204978 2.816862 3.483913 1.095565 4.106383 2.802361 3.982154 5.070439 4.086527 4.878326 5.062386 3.743375 3.766456 4.397521 1.746474 1.778441 0.000000 3.779242 2.764500 2.187415 2.479224 3.919046 1.083885 3.419657 3.643201 2.115187 3.872141 5.126818 3.373895 3.545709 2.433296 2.118320 4.619705 3.845894 4.643145 0.000000 2.902211 2.730338 2.168468 4.255823 2.870487 3.409180 1.086248 3.642098 3.875720 2.139684 4.482654 3.390984 4.874581 4.707935 4.743632 3.797628 3.347482 2.289704 4.338492 0.000000 2.094547 2.667895 3.259600 2.443012 4.065497 3.561119 4.221180 1.091670 4.683115 5.202823 2.089304 5.396742 2.601562 3.483965 1.966238 4.239587 4.799132 4.604572 3.415444 4.530318 0.000000 2.091350 2.647926 2.482412 3.262657 4.056079 2.941750 2.974375 1.094094 3.718896 3.744853 2.113783 4.063817 3.798516 4.178618 2.968890 4.600509 4.769731 4.263706 3.322460 3.334866 1.783326 0.000000 5.538905 4.653369 3.400686 4.837594 5.657699 2.154788 3.875948 5.246052 1.086174 3.399941 6.566776 2.153593 5.921095 4.749300 4.462653 6.580897 5.449939 6.071913 2.424279 4.961868 5.269202 4.471961 0.000000 5.014821 4.652908 3.400294 5.956462 5.012130 3.875777 2.154276 5.273461 3.400141 1.086080 6.114210 2.154008 6.815452 6.230149 6.163815 6.057425 5.122854 4.566850 4.958101 2.458857 6.071452 4.506194 4.296603 0.000000 3.339855 4.503272 4.832620 4.770646 5.734704 5.307010 5.233375 2.163204 6.083476 6.019466 1.093886 6.406446 4.791571 5.842494 4.374770 5.898121 6.649956 5.885557 5.451684 5.276820 2.419769 2.446042 6.707975 6.599356 0.000000 2.645995 3.997312 4.360870 4.776327 4.898372 5.247709 4.393974 2.157993 6.029102 5.302789 1.095124 6.053080 4.806252 5.827224 4.761120 5.098473 5.904316 4.750675 5.663170 4.106464 3.018567 2.469842 6.871773 5.703409 1.779067 0.000000 2.644496 3.996820 4.825033 4.250517 4.892089 5.597054 5.294984 2.159152 6.642991 6.390650 1.095244 6.991790 3.929695 5.339262 4.203035 4.767640 5.910620 5.043803 5.699830 5.104380 2.442917 3.038132 7.391459 6.980537 1.779671 1.759340 0.000000 6.027016 5.367428 3.875829 6.181909 6.089561 3.400180 3.400228 5.913596 2.154116 2.154083 6.994188 1.086093 7.225670 6.254346 6.064832 7.157896 5.964646 6.060172 4.261667 4.284159 6.366777 4.975288 2.480130 2.480736 7.220574 6.907132 7.941117 0.000000 1.3529167 0.6715482 0.6043405 -9.90027 -9.89991 -9.89768 -9.89761 -9.87824 -9.87684 -9.86948 -0.94895 -0.78713 -0.72698 -0.68098 -0.67509 -0.65534 -0.62350 -0.56445 -0.54628 -0.54169 -0.50196 -0.47053 -0.43743 -0.41962 -0.40825 -0.40275 -0.39448 -0.37855 -0.37446 -0.35241 -0.34050 -0.32803 -0.32748 -0.32174 -0.31777 -0.30941 -0.30337 -0.29600 -0.28927 -0.24938 -0.22865 -0.22285 -0.19599 -0.03687 -0.03380 0.08225 0.08776 0.10354 0.10683 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85939 0.93933 0.92171 1.20870 1.04779 1.18941 0.38589 0.19698 0.36781 1.17442 0.81380 0.74605 0.47466 0.83349 0.81092 0.88851 0.00437 -0.02107 0.04043 1.17432 0.81386 0.75716 0.37439 0.89981 0.80170 0.92336 -0.10249 0.16958 -0.25074 1.17421 0.81423 0.72389 0.70999 0.92115 0.91512 0.89088 0.27718 0.22848 0.17500 1.17422 0.81421 0.72696 0.70234 0.93382 0.89387 0.89680 0.23300 0.19357 0.18891 1.17433 0.81397 0.75200 0.53642 0.91068 0.79802 0.93354 0.05739 0.22008 0.19299 1.17433 0.81399 0.75243 0.52830 0.91081 0.79383 0.93549 0.09665 0.18918 0.19333 1.17427 0.81422 0.74416 0.57666 0.95588 0.81871 0.86727 0.13662 0.02495 0.10695 1.17437 0.81406 0.75384 0.52298 0.90925 0.78740 0.93035 0.07678 0.19290 0.10183 1.17438 0.81409 0.75447 0.52170 0.90657 0.79016 0.92993 0.04444 0.21966 0.09661 1.17420 0.81430 0.72660 0.67235 0.90681 0.90138 0.92446 0.19282 0.17480 0.21907 1.17438 0.81412 0.75554 0.52244 0.91977 0.79241 0.91341 0.15585 0.21610 -0.02164 0.51164 0.23781 0.51423 0.25949 0.51796 0.25835 0.51300 0.25916 0.51278 0.26357 0.51411 0.25465 0.52332 0.22301 0.51958 0.22780 0.52626 0.28517 0.52121 0.27272 0.52137 0.24920 0.52099 0.24781 0.51370 0.28395 0.51354 0.26248 0.51350 0.26375 0.52074 0.24705 -0.8867 0.0402 1.1420 1.4464 -72.9427 -72.8537 -69.0508 2.2630 2.4512 0.7795 -1.3269 -1.2380 2.5649 2.2630 2.4512 0.7795 -41.6659 2.3777 -5.3680 -0.4403 -10.7522 7.7396 -15.2644 -1.3670 -2.2551 -4.9795 -1683.4739 -756.3120 -473.4816 57.6145 -2.9556 2.2236 -3.6607 -11.8932 8.2830 -416.2329 -361.1059 -211.2960 3.2085 1.6973 6.8196 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 0 148.1171 AuxInfo=1/0/N:11,4,5,8,12,9,10,6,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;s6;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493333 0.000000 2.486918 1.544087 0.000000 2.495249 1.546000 2.585502 0.000000 2.373365 1.546369 2.524916 2.536340 0.000000 3.756749 2.599092 1.417368 2.977271 3.500578 0.000000 2.867484 2.553593 1.420483 3.873301 3.209706 2.437570 0.000000 1.474494 2.515766 3.069808 3.011937 3.763643 4.106320 3.365200 0.000000 4.895094 3.895378 2.462692 4.383416 4.683173 1.414814 2.817803 5.109429 0.000000 4.247003 3.862968 2.463552 5.033621 4.468234 2.820247 1.410801 4.530879 2.441320 0.000000 2.411055 3.799567 4.337344 4.435128 4.754346 5.490145 4.238033 1.529851 6.364343 5.316709 0.000000 5.098708 4.395562 2.852955 5.246127 5.084679 2.452005 2.449800 5.292737 1.412604 1.415257 6.296749 0.000000 2.634574 2.170109 3.517029 1.104093 2.802672 4.067780 4.674581 3.175103 5.475167 5.937728 4.390332 6.278302 0.000000 3.446815 2.197912 2.935142 1.104535 2.740357 2.926794 4.321406 4.080706 4.293581 5.342238 5.516849 5.337381 1.784973 0.000000 2.888413 2.216353 2.813100 1.104248 3.514824 2.955441 4.064951 2.848085 4.248518 5.081708 4.335532 5.163572 1.794148 1.787326 0.000000 2.619147 2.184652 3.488005 2.737307 1.104174 4.446492 4.191541 4.002133 5.706755 5.508234 4.847747 6.158863 2.550453 2.992611 3.788693 0.000000 3.364202 2.194418 2.775283 2.834906 1.104119 3.348410 3.599228 4.655521 4.457126 4.648226 5.769233 5.012215 3.256145 2.591174 3.819887 1.800613 0.000000 2.571379 2.184956 2.763032 3.494573 1.102995 3.912850 2.927530 3.995124 4.881646 4.131936 4.730728 4.977326 3.771899 3.784900 4.367289 1.790610 1.791787 0.000000 4.124678 2.823375 2.183465 2.617480 3.697849 1.095193 3.436610 4.455065 2.169248 3.915319 5.942731 3.436524 3.701968 2.274993 2.541719 4.485442 3.400920 4.364222 0.000000 2.512733 2.718110 2.169022 4.189838 3.170027 3.425696 1.096074 3.122370 3.913764 2.182654 3.654826 3.446349 4.781225 4.793059 4.482768 3.998255 3.815211 2.633148 4.337401 0.000000 2.129109 2.855503 3.612046 2.744247 4.154315 4.409165 4.221533 1.110287 5.519388 5.366810 2.182818 5.935102 2.718222 3.828031 2.371052 4.225275 4.963148 4.626231 4.496566 4.128363 0.000000 2.130589 2.727154 2.683170 3.290404 4.125314 3.540360 2.848277 1.110365 4.332300 3.783686 2.187907 4.440744 3.768445 4.241806 2.914988 4.610882 4.870994 4.303847 4.026327 2.855504 1.800026 0.000000 5.860003 4.774271 3.451328 5.008761 5.541509 2.177526 3.913988 6.009324 1.096202 3.436941 7.316734 2.178381 6.112354 4.751148 4.783254 6.529938 5.177492 5.833652 2.490140 5.009919 6.294669 5.213549 0.000000 4.878494 4.727979 3.452931 5.999565 5.217309 3.916394 2.174957 5.117181 3.436377 1.096166 5.634921 2.180571 6.838748 6.369439 6.059798 6.220396 5.469763 4.692123 5.011479 2.513315 6.055409 4.387883 4.345604 0.000000 3.387240 4.663139 5.064957 5.109426 5.759213 6.069461 4.963804 2.179186 6.848888 5.886103 1.105667 6.774480 5.078251 6.200114 4.794789 5.865581 6.734748 5.787366 6.490665 4.484799 2.518780 2.547312 7.734972 6.164565 0.000000 2.677191 4.041381 4.343699 4.991088 4.828279 5.586294 3.891049 2.179129 6.305211 4.861490 1.104002 6.003588 5.068922 6.012609 4.992795 5.049485 5.842957 4.555925 6.212012 3.124996 3.102208 2.526026 7.321583 4.990904 1.793828 0.000000 2.643633 4.100589 4.947828 4.633367 4.811654 6.156717 4.957915 2.176827 7.157842 6.151828 1.104004 7.162310 4.329395 5.709975 4.692703 4.657118 5.880740 4.814175 6.512702 4.285859 2.538818 3.104103 8.114927 6.482457 1.793620 1.787708 0.000000 6.159267 5.491316 3.948863 6.312830 6.137137 3.446162 3.443995 6.283556 2.181317 2.184109 7.210006 1.095908 7.357511 6.359715 6.179799 7.221985 6.011731 5.973862 4.340432 4.354674 6.933474 5.372038 2.513380 2.516375 7.615744 6.853682 8.119834 0.000000 1.3310378 0.6561474 0.5451679 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= 150 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5241 LenP2D= 18076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.63D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.010825225395 -503.108356871533 -0.097531646137 -503.276535940120 -0.168179068587 -503.278160544668 -0.001624604548 -503.282471528420 -0.004310983752 -503.282520507511 -0.000048979091 -503.282534226918 -0.000013719407 -503.282536285808 -0.000002058890 -503.282632501722 -0.000096215914 -503.282632787778 -0.000000286056 -503.282632702741 0.000000085036 -503.282632835442 -0.000000132700 -503.282632836656 -0.000000001214 -503.282632836817 -0.000000000161 -503.282632836824 -0.000000000007 -503.282632836834 -0.000000000010 -503.282632837 16 5.014482980884e+02 -2.613355640078e+03 8.873616248893e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48844323e-01 1.58034011e-02 4.49294535e-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 8 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 0.010276136 -0.000822533 -0.028479217 0.018442578 0.031235848 0.008398726 0.001645461 0.008171170 0.008175453 -0.007824018 0.017192085 0.003797752 0.006319330 -0.002061865 -0.000569400 -0.010096280 -0.000208118 0.008955335 -0.002734776 -0.004940999 -0.010753688 0.014825153 -0.036967431 0.008921642 -0.007538254 -0.001018626 0.006833166 -0.002442911 -0.003728166 -0.009007614 0.006052134 -0.001623424 -0.010199784 -0.013473238 -0.005194842 0.002063610 0.003597887 0.000266410 -0.005291401 -0.002588878 0.005652263 0.001548711 -0.002796725 -0.004829505 0.002374574 0.005531134 0.001723362 0.002570703 -0.004345443 0.002298337 0.002073965 -0.003713082 -0.004406839 -0.003600623 0.007070613 0.003303890 0.002366731 0.005750237 0.001070308 -0.003526411 -0.001972549 0.006433809 0.010289051 -0.011502502 0.000349016 0.002728208 -0.003524908 -0.000082472 0.005801926 -0.002873954 -0.002473208 -0.005600885 -0.000210429 -0.005121459 0.004729676 -0.001711874 -0.003658656 -0.005547298 0.006318984 0.002018795 0.000754997 -0.006479828 -0.002577150 0.000192097 0.036967431 0.008682002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.301099303727 -503.301130295030 -0.000030991302 -503.301130029256 0.000000265773 -503.301130439075 -0.000000409819 -503.301130447606 -0.000000008531 -503.301130448760 -0.000000001154 -503.301130448874 -0.000000000114 -503.301130448891 -0.000000000017 -503.301130449 8 5.006010107204e+02 -2.582846665270e+03 8.727017687195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.748412 -9.958930 -9.930955 -9.909428 -9.904665 -9.903747 -9.903386 -9.902847 -9.898263 -9.885901 -9.879779 -9.878615 -0.916140 -0.774204 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H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13242 0.85933 0.94287 0.93784 1.20835 1.02637 1.16583 0.40100 0.22159 0.39738 1.17452 0.81384 0.74423 0.50257 0.80961 0.79641 0.88351 0.04165 -0.00858 0.02014 1.17443 0.81392 0.75485 0.42753 0.88850 0.81952 0.86765 -0.10788 0.07709 -0.10056 1.17423 0.81428 0.72393 0.71383 0.92129 0.91382 0.88250 0.24985 0.21702 0.16515 1.17425 0.81421 0.72762 0.69665 0.92915 0.88782 0.89166 0.22043 0.18586 0.18656 1.17438 0.81403 0.74995 0.56410 0.90583 0.82952 0.88013 0.03111 0.23858 0.21355 1.17438 0.81403 0.75153 0.54943 0.91976 0.82000 0.87446 0.08907 0.17721 0.20104 1.17441 0.81424 0.74516 0.60432 0.94401 0.77619 0.86274 0.14744 0.04142 0.11533 1.17441 0.81412 0.75408 0.53082 0.91119 0.81653 0.87608 0.08606 0.14802 0.12620 1.17441 0.81413 0.75398 0.53233 0.90463 0.82444 0.87540 0.00117 0.21822 0.14538 1.17424 0.81434 0.72660 0.68276 0.91078 0.89626 0.90609 0.20698 0.17625 0.19328 1.17442 0.81416 0.75498 0.53649 0.92176 0.81818 0.86276 0.13928 0.16409 0.05629 0.50847 0.25238 0.51056 0.27480 0.51180 0.26039 0.50970 0.26570 0.50983 0.27969 0.51022 0.25052 0.51830 0.24382 0.51284 0.22354 0.51758 0.28679 0.51451 0.27998 0.51641 0.26081 0.51644 0.25855 0.50844 0.28987 0.50948 0.26749 0.50880 0.26473 0.51606 0.25649 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 O 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 -0.292988 0.222090 0.384952 -0.775905 -0.714210 -0.401176 -0.370912 -0.225259 -0.237514 -0.244087 -0.687578 -0.242412 0.239143 0.214642 0.227812 0.224603 0.210480 0.239255 0.237877 0.263618 0.195637 0.205512 0.222780 0.225008 0.201687 0.223024 0.226472 0.227447 0.00000 -1.75348058e-01 -3.84923620e-02 4.80488664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4457 -0.0978 1.2213 1.3037 -71.3911 -70.8506 -71.6852 0.5194 1.7342 3.2644 -0.0822 0.4584 -0.3762 0.5194 1.7342 3.2644 -38.6089 -0.6078 -9.5429 0.3329 -11.3672 8.5124 -10.2458 -1.1541 -3.5587 -8.2512 -1777.5906 -830.2930 -450.4959 68.6030 13.2930 34.0563 -62.2616 18.9605 -54.0706 -441.4042 -383.3187 -207.9258 -7.6718 15.4182 10.5094 0 -503.3011304 9.309E-9 1.72E-5 -0.0610777,0.3408054,-0.2797278,0.3861279,1.2893207,2.4270186 C01 [X(C11H16O1)] -0.1753481 -0.0384924 0.4804887 @ 0.000050416 0.000024483 -0.000032484 -0.000033745 0.000045254 0.000013677 -0.000032314 0.000024367 0.000046841 0.000005231 0.000000689 -0.000011251 0.000001730 -0.000044113 -0.000028315 -0.000004987 -0.000017038 -0.000012897 -0.000025090 -0.000020671 -0.000030117 0.000002726 -0.000045317 0.000029107 0.000005104 -0.000010756 -0.000019169 0.000019379 -0.000003470 0.000007814 -0.000013788 0.000006075 0.000001011 0.000014075 0.000005214 0.000019127 -0.000006895 0.000013582 0.000018270 0.000002455 -0.000013401 -0.000001432 0.000017073 0.000004060 -0.000012784 -0.000009148 -0.000003299 0.000009624 -0.000003036 -0.000000435 -0.000004852 -0.000005162 0.000011227 0.000007627 0.000000345 -0.000002997 -0.000009278 -0.000008795 0.000007519 0.000007081 -0.000001304 -0.000000829 -0.000017275 0.000006695 0.000014648 -0.000005661 0.000005777 -0.000007807 0.000001574 -0.000001742 0.000001418 0.000008958 0.000012134 0.000006975 -0.000009137 0.000004367 -0.000002174 0.000013610 -0.000008066 0.000006109 0.000002849 0.000006564 0.000000687 0.000007483 148.1171 AuxInfo=1/0/N:11,4,5,8,12,9,10,6,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;s6;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000074383 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,4,5,8,12,9,10,6,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;s6;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31716.inp" -scrdir="/scratch/" chk=000074383-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 000074383 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 16 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 15.9949146 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 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 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| 0.000205 0.000046 0.022041 0.008272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.758946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.2427460177 152 352 152 45 45 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 28 28 28 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 0 148.1171 AuxInfo=1/0/N:11,4,5,8,12,9,10,6,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;s6;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493333 0.000000 2.486918 1.544087 0.000000 2.495249 1.545999 2.585502 0.000000 2.373365 1.546370 2.524917 2.536341 0.000000 3.756749 2.599091 1.417368 2.977271 3.500577 0.000000 2.867484 2.553593 1.420483 3.873301 3.209706 2.437570 0.000000 1.474494 2.515766 3.069808 3.011937 3.763643 4.106320 3.365200 0.000000 4.895094 3.895378 2.462692 4.383416 4.683174 1.414814 2.817803 5.109429 0.000000 4.247003 3.862968 2.463552 5.033621 4.468234 2.820248 1.410801 4.530879 2.441320 0.000000 2.411055 3.799567 4.337343 4.435127 4.754346 5.490144 4.238033 1.529851 6.364343 5.316708 0.000000 5.098708 4.395562 2.852955 5.246127 5.084680 2.452005 2.449800 5.292737 1.412604 1.415257 6.296748 0.000000 2.634574 2.170108 3.517029 1.104093 2.802671 4.067779 4.674581 3.175102 5.475167 5.937727 4.390332 6.278302 0.000000 3.446815 2.197912 2.935142 1.104536 2.740356 2.926793 4.321406 4.080706 4.293581 5.342238 5.516849 5.337381 1.784974 0.000000 2.888413 2.216352 2.813100 1.104247 3.514824 2.955440 4.064951 2.848085 4.248517 5.081707 4.335532 5.163571 1.794149 1.787326 0.000000 2.619147 2.184653 3.488005 2.737307 1.104174 4.446492 4.191541 4.002132 5.706755 5.508234 4.847746 6.158864 2.550452 2.992612 3.788693 0.000000 3.364202 2.194418 2.775283 2.834906 1.104119 3.348410 3.599228 4.655521 4.457126 4.648226 5.769233 5.012215 3.256145 2.591173 3.819887 1.800613 0.000000 2.571379 2.184956 2.763032 3.494573 1.102995 3.912850 2.927529 3.995124 4.881646 4.131936 4.730728 4.977326 3.771899 3.784899 4.367288 1.790610 1.791786 0.000000 4.124678 2.823375 2.183465 2.617481 3.697850 1.095193 3.436610 4.455065 2.169248 3.915319 5.942731 3.436524 3.701968 2.274993 2.541719 4.485443 3.400921 4.364222 0.000000 2.512733 2.718110 2.169021 4.189838 3.170027 3.425696 1.096074 3.122370 3.913763 2.182653 3.654826 3.446348 4.781225 4.793059 4.482768 3.998255 3.815210 2.633148 4.337401 0.000000 2.129109 2.855503 3.612046 2.744247 4.154315 4.409165 4.221533 1.110287 5.519388 5.366810 2.182818 5.935102 2.718223 3.828032 2.371052 4.225275 4.963148 4.626231 4.496566 4.128363 0.000000 2.130590 2.727154 2.683170 3.290404 4.125315 3.540360 2.848277 1.110366 4.332300 3.783686 2.187907 4.440744 3.768445 4.241806 2.914987 4.610882 4.870994 4.303848 4.026328 2.855505 1.800025 0.000000 5.860003 4.774271 3.451328 5.008761 5.541509 2.177527 3.913988 6.009325 1.096202 3.436942 7.316734 2.178381 6.112354 4.751148 4.783254 6.529939 5.177492 5.833651 2.490140 5.009918 6.294670 5.213549 0.000000 4.878494 4.727978 3.452931 5.999565 5.217310 3.916394 2.174957 5.117182 3.436376 1.096165 5.634921 2.180570 6.838747 6.369439 6.059798 6.220396 5.469763 4.692123 5.011479 2.513315 6.055409 4.387883 4.345603 0.000000 3.387240 4.663139 5.064957 5.109426 5.759213 6.069461 4.963804 2.179186 6.848888 5.886102 1.105668 6.774480 5.078251 6.200114 4.794789 5.865580 6.734748 5.787366 6.490665 4.484799 2.518780 2.547312 7.734972 6.164565 0.000000 2.677191 4.041381 4.343699 4.991088 4.828279 5.586294 3.891049 2.179130 6.305211 4.861489 1.104001 6.003588 5.068922 6.012609 4.992795 5.049484 5.842957 4.555925 6.212012 3.124996 3.102208 2.526026 7.321583 4.990904 1.793828 0.000000 2.643633 4.100589 4.947828 4.633367 4.811654 6.156717 4.957915 2.176827 7.157842 6.151828 1.104004 7.162310 4.329395 5.709975 4.692703 4.657118 5.880740 4.814175 6.512702 4.285859 2.538818 3.104104 8.114928 6.482458 1.793620 1.787709 0.000000 6.159267 5.491316 3.948863 6.312830 6.137138 3.446162 3.443996 6.283556 2.181317 2.184109 7.210006 1.095908 7.357510 6.359715 6.179798 7.221985 6.011731 5.973862 4.340432 4.354674 6.933474 5.372038 2.513379 2.516375 7.615744 6.853682 8.119835 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:11,4,5,8,12,9,10,6,7,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;s6;s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3310377 0.6561474 0.5451679 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= 5460 NPrTT= 27328 LenC2= 5241 LenP2D= 18076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.63D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.045882700294 -503.134854056290 -0.088971355997 -503.292598657861 -0.157744601570 -503.295763996370 -0.003165338510 -503.301122771084 -0.005358774714 -503.301206016709 -0.000083245626 -503.301220272515 -0.000014255805 -503.301222826858 -0.000002554343 -503.301115746738 0.000107080120 -503.301115940527 -0.000000193789 -503.301115919401 0.000000021126 -503.301116028824 -0.000000109422 -503.301116033038 -0.000000004215 -503.301116033149 -0.000000000111 -503.301116033165 -0.000000000015 -503.301116033178 -0.000000000013 -503.301116033 16 5.006010342808e+02 -2.582846597766e+03 8.727017014346e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.00D+02 5.98D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 4.17D+01 9.31D-01. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.58D-01 4.09D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 2.61D-05 7.73D-04. 39 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 4.75D-09 6.74D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 3.30D-13 4.19D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.67D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.877 -7.446 118.088 -7.802 -12.250 95.222 235.093 -17.268 206.144 -26.687 -40.955 167.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1129.200S Tue Jun 6 17:15:28 2017 -18.74839 -9.95892 -9.93095 -9.90943 -9.90467 -9.90375 -9.90340 -9.90286 -9.89828 -9.88590 -9.87978 -9.87861 -0.91613 -0.77422 -0.72123 -0.67196 -0.66863 -0.65348 -0.62041 -0.55558 -0.54217 -0.53896 -0.49477 -0.46164 -0.42993 -0.41102 -0.40069 -0.39568 -0.38786 -0.37788 -0.36985 -0.35299 -0.34273 -0.33149 -0.32790 -0.31900 -0.31543 -0.30736 -0.30037 -0.29758 -0.28810 -0.24793 -0.22356 -0.21813 -0.19751 -0.03770 -0.03520 0.06938 0.08475 0.09408 0.09843 0.10764 0.12161 0.12341 0.12644 0.13409 0.13747 0.14562 0.15263 0.16062 0.16871 0.17251 0.18056 0.18311 0.19284 0.19989 0.20315 0.20358 0.21090 0.21999 0.23453 0.25238 0.25845 0.26313 0.27343 0.27606 0.29280 0.29472 0.30261 0.31245 0.32965 0.34316 0.34525 0.34633 0.35342 0.37242 0.37856 0.38272 0.39954 0.40157 0.41047 0.41789 0.42071 0.43291 0.44295 0.46515 0.48600 0.49744 0.50590 0.53180 0.53563 0.57435 0.59863 0.62378 0.62824 0.64463 0.66696 0.70197 0.73405 0.77037 0.81307 0.88597 0.89211 0.90525 0.90895 0.93440 0.96568 0.97368 1.00369 1.02823 1.04759 1.06869 1.07085 1.07928 1.09336 1.09992 1.11947 1.12716 1.13692 1.14759 1.16807 1.18986 1.23828 1.27481 1.28689 1.30571 1.34657 1.40120 1.51272 1.77178 22.32060 22.50921 22.54496 22.56206 22.59836 22.62891 22.64264 22.65988 22.68869 22.69717 22.78543 41.56850 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 O 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 -0.293058 0.222301 0.385042 -0.775971 -0.714292 -0.401152 -0.371056 -0.225105 -0.237471 -0.244093 -0.687635 -0.242432 0.239166 0.214643 0.227816 0.224605 0.210474 0.239247 0.237859 0.263581 0.195622 0.205477 0.222765 0.225011 0.201692 0.223024 0.226470 0.227470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.293058 0.222301 0.385042 -0.094346 -0.039966 -0.163293 -0.107475 0.175994 -0.014706 -0.019082 -0.036449 -0.014962 0.00000 1.93165205e-01 9.29713172e-02 -4.66028102e-01 1.40877074e+02 -7.44647865e+00 1.18088314e+02 -7.80188213e+00 -1.22501315e+01 9.52223843e+01 -17.4152 -7.0657 0.0006 0.0007 0.0007 4.8565 40.4060 52.2349 95.4000 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 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 40.3245 52.2231 95.3834 137.0340 179.4514 198.5731 217.6637 245.9372 257.7071 290.6056 313.2668 322.8362 343.1778 406.0816 439.9785 490.4418 539.7663 569.6470 616.6716 697.9865 709.5654 772.2567 781.2681 818.4581 859.5986 896.8958 913.7553 931.4491 939.8386 983.5167 989.3240 995.9265 1001.6031 1025.4406 1043.3479 1075.0837 1102.0963 1109.5287 1136.9103 1152.6159 1171.0310 1188.5754 1203.8661 1251.2525 1261.0286 1314.1946 1363.5348 1373.3320 1378.9326 1389.0725 1391.3546 1433.2637 1453.0853 1458.7715 1463.0251 1474.6759 1478.6578 1480.5296 1485.5850 1493.8678 1589.3753 1611.6255 2944.6428 2987.2441 2990.1216 2992.1672 2996.9947 3082.9411 3087.5362 3090.1644 3096.0213 3096.4753 3100.4249 3119.9429 3127.5828 3141.4780 3148.6919 3162.4399 3.5592 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