Gaussian 09 GINC-KIMIK2032 CBGUSER 000233808 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,8,9,6,7,4,10,5,3,1,2/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16960.inp" -scrdir="/scratch/" chk=000233808.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 10 29 10 5 22 23 5 6 9 13 7 10 8 14 15 8 16 17 18 19 11 20 21 12 24 25 26 27 28 1.3737 0.9955 1.2091 1.4838 1.0162 1.0188 1.5699 1.5421 1.5303 1.1186 1.5481 1.5346 1.541 1.1023 1.1037 1.5381 1.1047 1.1073 1.1032 1.1037 1.5357 1.1128 1.106 1.5267 1.1074 1.1082 1.0957 1.0968 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 10 5 5 22 5 5 5 6 6 9 3 3 3 4 4 7 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 4 4 4 11 11 20 1 1 2 9 9 9 12 12 24 11 11 11 26 26 27 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 22 23 23 6 9 13 9 13 13 4 7 10 7 10 10 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 11 20 21 20 21 21 2 5 5 12 24 25 24 25 25 26 27 28 27 28 28 112.4062 110.7679 111.7956 108.0577 103.9583 113.7809 107.6046 114.2533 108.2987 108.6111 116.5761 109.2085 104.4247 104.0504 108.5132 114.4337 106.6266 110.9298 111.0451 111.5155 110.8105 105.9885 106.3275 111.3078 110.4703 112.2942 111.0358 105.488 107.4155 110.8161 110.9907 111.0351 110.5783 106.0515 111.8305 109.227 110.9585 109.2704 109.392 105.9816 119.4909 112.3342 128.1479 111.5249 109.9692 109.8803 109.7684 109.6072 105.9369 111.8015 111.5957 111.1719 107.3383 107.404 107.288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 29 29 22 22 22 23 23 23 6 6 6 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 6 6 6 13 13 13 3 3 3 4 4 4 10 10 10 3 3 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 4 4 4 20 20 20 21 21 21 9 9 9 24 24 24 25 25 25 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 5 4 7 10 4 7 10 3 7 10 3 7 10 3 7 10 8 14 15 8 14 15 8 14 15 11 20 21 11 20 21 11 20 21 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 2.6129 -179.1249 62.5856 -54.9143 -177.7274 -57.9905 -175.4904 61.6966 -85.8567 34.4358 156.6758 39.038 159.3304 -78.4295 159.4166 -80.2909 41.9491 -27.8495 -149.4508 92.9595 -152.4407 85.9581 -31.6316 86.3832 -35.218 -152.8077 169.2319 48.1518 -68.3252 -71.5822 167.3377 50.8607 49.4211 -71.659 171.864 96.9438 -25.6425 -142.4856 -28.1954 -150.7817 92.3752 -146.4386 90.9751 -25.868 126.0273 -55.8963 -108.9928 69.0836 6.687 -175.2365 10.6343 132.0812 -110.357 131.8632 -106.6899 10.8719 -110.3248 11.1222 128.6839 11.207 -110.1027 132.4576 133.1685 11.8589 -105.5809 -108.9982 129.6921 12.2524 -178.7801 59.2045 -57.0303 -57.7252 -179.7406 64.0246 57.8869 -64.1286 179.6366 -60.4586 59.7759 179.5155 61.6727 -178.0929 -58.3533 177.6337 -62.1318 57.6078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28269 LenC2= 5423 LenP2D= 18666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.20D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00120 0.00293 0.00335 0.00411 0.00520 0.00625 0.01157 0.01985 0.02104 0.02190 0.03443 0.03518 0.03539 0.03927 0.04112 0.04570 0.04767 0.04807 0.04823 0.04926 0.05140 0.05342 0.05488 0.05563 0.05716 0.05777 0.06309 0.06939 0.07170 0.07325 0.08313 0.08342 0.08609 0.09250 0.09733 0.11321 0.12211 0.12259 0.13852 0.14839 0.15592 0.15998 0.16014 0.16100 0.16163 0.18009 0.19903 0.21772 0.21878 0.22752 0.24556 0.25116 0.26214 0.26750 0.28177 0.28898 0.29155 0.29538 0.30552 0.31288 0.31796 0.32398 0.32740 0.32828 0.32939 0.33078 0.33158 0.33221 0.33253 0.33395 0.33436 0.34002 0.34134 0.34168 0.35198 0.44159 0.44921 0.48430 0.50957 0.86361 RFO step: Lambda=-8.26968621D-09. 1 2 3 0.00182366 0.00000306 0.00000000 0.00000437 0.00000370 0.00000370 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.64800 1.88081 2.36814 2.77816 1.93018 1.93469 3.01914 2.94762 2.91090 2.09618 2.94017 2.87663 2.96073 2.08641 2.09348 2.94002 2.08279 2.08508 2.08931 2.08664 2.92410 2.09794 2.09721 2.91755 2.09428 2.09646 2.09096 2.09074 2.08920 1.89594 2.00888 1.99641 2.00146 1.79255 1.99946 1.85962 2.00823 1.89537 1.89997 2.00218 1.93326 1.86659 1.76232 1.90408 1.99834 1.86029 1.93600 1.91955 1.95302 1.93616 1.85981 1.81553 1.92833 1.91097 1.97665 1.93144 1.89934 1.84471 1.93040 1.95686 1.92784 1.94208 1.86324 1.97690 1.91645 1.90953 1.89755 1.90499 1.85438 2.11665 1.97047 2.19475 1.96524 1.91286 1.90526 1.90964 1.91159 1.85605 1.93732 1.93697 1.94626 1.87709 1.88150 1.88192 0.00041 3.09000 0.80339 -1.17747 2.91725 -1.56909 2.73324 0.54477 -1.34746 0.73183 2.84256 0.84266 2.92195 -1.25051 2.94465 -1.25925 0.85148 -0.44143 -2.57148 1.65874 -2.62582 1.52731 -0.52565 1.52340 -0.60665 -2.65962 3.07143 0.94651 -1.08230 -1.13955 3.01872 0.98991 0.99194 -1.13297 3.12140 1.37669 -0.74999 -2.84163 -0.75158 -2.87826 1.31329 -2.79424 1.36226 -0.72938 2.88438 -0.31198 -1.22386 1.86297 0.73577 -2.46059 -0.01787 2.06901 -2.13670 2.10139 -2.09492 -0.01744 -2.10731 -0.02043 2.05705 0.48644 -1.60213 2.61480 2.58075 0.49217 -1.57408 -1.56430 2.63031 0.56406 -3.11751 1.03581 -0.99055 -0.98204 -3.11191 1.14492 1.03369 -1.09618 -3.12254 -1.04852 1.03793 3.13644 1.08316 -3.11357 -1.01506 3.11130 -1.08544 1.01307 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00009 0.00020 -0.00002 0.00000 -0.00010 -0.00004 0.00008 0.00001 -0.00004 -0.00026 -0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00007 -0.00003 0.00007 0.00023 -0.00008 -0.00001 -0.00005 -0.00004 -0.00003 0.00007 0.00006 0.00006 -0.00014 -0.00004 -0.00001 0.00012 -0.00026 0.00020 -0.00012 0.00008 -0.00001 -0.00042 0.00021 -0.00005 0.00005 0.00003 0.00014 -0.00024 -0.00003 0.00026 -0.00021 0.00024 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0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00007 -0.00140 -0.00130 -0.00120 -0.00139 -0.00129 -0.00119 -0.00078 -0.00079 -0.00094 -0.00070 -0.00070 -0.00086 -0.00088 -0.00089 -0.00104 0.00294 0.00323 0.00326 0.00289 0.00318 0.00321 0.00306 0.00335 0.00338 -0.00033 -0.00034 -0.00034 -0.00008 -0.00009 -0.00009 -0.00020 -0.00021 -0.00021 -0.00165 -0.00156 -0.00184 -0.00169 -0.00160 -0.00187 -0.00167 -0.00158 -0.00186 0.00024 0.00028 0.00042 0.00046 0.00025 0.00029 -0.00401 -0.00455 -0.00438 -0.00443 -0.00497 -0.00480 -0.00439 -0.00492 -0.00476 0.00349 0.00385 0.00386 0.00347 0.00383 0.00385 0.00373 0.00408 0.00410 -0.00035 -0.00034 -0.00034 -0.00033 -0.00033 -0.00033 -0.00035 -0.00035 -0.00035 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 2.64797 1.88081 2.36817 2.77817 1.93017 1.93469 3.01910 2.94786 2.91090 2.09616 2.94014 2.87656 2.96084 2.08640 2.09341 2.93974 2.08278 2.08514 2.08931 2.08663 2.92410 2.09794 2.09721 2.91756 2.09428 2.09646 2.09096 2.09074 2.08920 1.89592 2.00894 1.99639 2.00143 1.79281 1.99936 1.85962 2.00819 1.89535 1.89987 2.00226 1.93330 1.86662 1.76218 1.90418 1.99823 1.86034 1.93569 1.91977 1.95291 1.93630 1.85983 1.81504 1.92853 1.91098 1.97673 1.93150 1.89945 1.84446 1.93037 1.95716 1.92753 1.94237 1.86324 1.97691 1.91646 1.90955 1.89755 1.90496 1.85436 2.11670 1.97038 2.19479 1.96521 1.91286 1.90526 1.90965 1.91160 1.85605 1.93732 1.93697 1.94627 1.87708 1.88150 1.88192 0.00045 3.09008 0.80199 -1.17877 2.91604 -1.57048 2.73195 0.54357 -1.34824 0.73105 2.84162 0.84196 2.92125 -1.25137 2.94376 -1.26014 0.85044 -0.43849 -2.56825 1.66199 -2.62293 1.53050 -0.52244 1.52646 -0.60330 -2.65625 3.07110 0.94617 -1.08265 -1.13962 3.01863 0.98982 0.99175 -1.13319 3.12119 1.37504 -0.75156 -2.84347 -0.75326 -2.87986 1.31141 -2.79591 1.36067 -0.73123 2.88462 -0.31170 -1.22344 1.86343 0.73602 -2.46030 -0.02188 2.06447 -2.14108 2.09695 -2.09989 -0.02224 -2.11170 -0.02535 2.05229 0.48994 -1.59828 2.61867 2.58422 0.49600 -1.57023 -1.56057 2.63440 0.56816 -3.11785 1.03546 -0.99089 -0.98237 -3.11223 1.14459 1.03333 -1.09653 -3.12289 -1.04851 1.03794 3.13645 1.08318 -3.11357 -1.01505 3.11131 -1.08543 1.01309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.009565 0.001824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.957571e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 10 29 10 5 22 23 5 6 9 13 7 10 8 14 15 8 16 17 18 19 11 20 21 12 24 25 26 27 28 1.4013 0.9953 1.2532 1.4701 1.0214 1.0238 1.5977 1.5598 1.5404 1.1092 1.5559 1.5222 1.5668 1.1041 1.1078 1.5558 1.1022 1.1034 1.1056 1.1042 1.5474 1.1102 1.1098 1.5439 1.1082 1.1094 1.1065 1.1064 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 5 5 22 5 5 5 6 6 9 3 3 3 4 4 7 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 4 4 4 11 11 20 1 1 2 9 9 9 12 12 24 11 11 11 26 26 27 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 22 23 23 6 9 13 9 13 13 4 7 10 7 10 10 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 11 20 21 20 21 21 2 5 5 12 24 25 24 25 25 26 27 28 27 28 28 108.6296 115.1006 114.3859 114.6753 102.7053 114.5604 106.5481 115.0631 108.5966 108.8601 114.7165 110.7676 106.9478 100.9736 109.0955 114.4963 106.587 110.9248 109.9819 111.9 110.9339 106.5593 104.0222 110.485 109.4908 113.2538 110.6631 108.824 105.6942 110.6039 112.1198 110.4569 111.273 106.756 113.2681 109.8044 109.4078 108.7214 109.1476 106.2479 121.2749 112.8998 125.7501 112.5997 109.5987 109.1631 109.4145 109.5263 106.3439 111.0001 110.98 111.5126 107.5491 107.8022 107.8258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 29 29 22 22 22 23 23 23 6 6 6 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 6 6 6 13 13 13 3 3 3 4 4 4 10 10 10 3 3 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 4 4 4 20 20 20 21 21 21 9 9 9 24 24 24 25 25 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 10 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 5 4 7 10 4 7 10 3 7 10 3 7 10 3 7 10 8 14 15 8 14 15 8 14 15 11 20 21 11 20 21 11 20 21 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 0.0233 177.044 46.031 -67.464 167.1459 -89.9021 156.6029 31.2128 -77.2035 41.931 162.8669 48.2808 167.4153 -71.6488 168.7157 -72.1497 48.7862 -25.2922 -147.335 95.0385 -150.4485 87.5087 -30.1178 87.2841 -34.7586 -152.3851 175.9799 54.231 -62.0113 -65.2912 172.9599 56.7176 56.8342 -64.9147 178.843 78.8787 -42.9715 -162.8133 -43.0622 -164.9124 75.2458 -160.0982 78.0516 -41.7902 165.2628 -17.8749 -70.122 106.7402 42.1565 -140.9813 -1.0238 118.5457 -122.4238 120.4006 -120.0299 -0.9994 -120.74 -1.1705 117.86 27.8711 -91.7952 149.8171 147.8658 28.1995 -90.1882 -89.6278 150.7059 32.3183 -178.6201 59.3474 -56.7543 -56.2668 -178.2992 65.5991 59.2259 -62.8066 -178.9083 -60.076 59.469 179.7046 62.0606 -178.3944 -58.1588 178.2641 -62.1909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,11,8,9,6,7,4,10,5,3,1,2/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232544 0.000000 3.422542 2.909462 0.000000 3.404419 3.136476 2.598203 0.000000 2.417415 2.471648 1.483805 1.569919 0.000000 4.414630 4.580166 3.240924 1.542105 2.451672 0.000000 2.704970 3.754779 2.471763 2.457877 1.548053 2.481850 0.000000 4.051226 4.862068 3.276675 2.472422 2.470051 1.541043 1.538143 0.000000 4.408415 3.301613 2.993737 1.530306 2.596924 2.580441 3.836616 3.821090 0.000000 1.373667 1.209125 2.385572 2.519801 1.534551 3.775903 2.591636 3.795683 3.226869 0.000000 5.504665 4.471262 4.511639 2.539294 3.949319 3.197159 4.987288 4.658779 1.535697 4.472616 0.000000 6.659016 5.221210 5.378549 3.895001 5.119945 4.578913 6.317716 6.053059 2.531737 5.505436 1.526713 0.000000 3.164421 3.176080 3.487454 1.118572 2.185884 2.170822 2.840571 2.925597 2.164631 2.585494 2.689509 4.124154 0.000000 5.040767 5.282938 4.307527 2.192642 3.382355 1.102319 3.316891 2.199078 3.062812 4.523812 3.150345 4.580544 2.373197 0.000000 5.228659 5.097386 3.287457 2.195111 2.985522 1.103661 3.162118 2.191207 2.673961 4.413895 3.285910 4.432260 3.062238 1.761641 0.000000 3.151054 4.231853 2.522836 3.398028 2.204503 3.333534 1.104746 2.208081 4.623108 3.120659 5.894075 7.136631 3.901817 4.242073 3.777252 0.000000 2.215181 3.853310 3.349412 2.981989 2.195778 3.156636 1.107271 2.194225 4.440709 2.650468 5.456752 6.849616 2.949911 3.748455 4.029779 1.760630 0.000000 4.883332 5.620260 3.523284 3.305564 3.151624 2.190959 2.191167 1.103238 4.454233 4.578016 5.334039 6.622978 3.938975 2.861094 2.333784 2.362777 2.987315 0.000000 4.386087 5.519392 4.300978 3.155578 3.304942 2.193491 2.185710 1.103666 4.577143 4.410170 5.186367 6.658635 3.261864 2.348768 2.979408 2.859996 2.333968 1.763108 0.000000 4.129071 2.543665 3.025066 2.168336 2.748400 3.516465 4.210069 4.552157 1.112782 2.854636 2.173617 2.755743 2.570238 4.053151 3.690645 4.922499 4.706300 5.227432 5.317695 0.000000 5.059403 3.892068 2.807466 2.185349 2.929640 2.785788 4.104625 3.984053 1.105964 3.808161 2.170110 2.756240 3.093482 3.420060 2.437593 4.700873 4.913322 4.356315 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|29 H 1S|2S 1.13231 0.85942 0.95126 0.87291 1.14880 1.17150 1.14706 0.37226 0.38529 0.37752 1.13244 0.85922 0.97197 0.83235 1.15532 1.10497 1.15498 0.39088 0.21467 0.40390 1.15940 0.83092 0.84181 0.82467 1.18944 0.96979 0.90183 0.52306 0.16646 0.19088 1.17436 0.81398 0.72362 0.58067 0.85115 0.86453 0.89597 -0.00022 0.02456 0.11142 1.17440 0.81385 0.73198 0.54783 0.89182 0.87073 0.79024 0.01559 0.06200 -0.07862 1.17428 0.81418 0.72416 0.61858 0.88521 0.86226 0.92008 0.13868 0.10943 0.27745 1.17426 0.81415 0.72159 0.65043 0.89555 0.83435 0.94611 0.13927 0.06329 0.30796 1.17427 0.81423 0.72232 0.61197 0.84780 0.89540 0.92433 0.07379 0.14640 0.23681 1.17427 0.81417 0.72171 0.63524 0.86633 0.91552 0.88728 0.06792 0.20454 0.15786 1.17462 0.81372 0.81453 0.21080 0.76006 0.92903 0.76221 0.12589 0.12382 0.15417 1.17428 0.81424 0.72403 0.60980 0.86355 0.90490 0.89372 0.06496 0.16415 0.16201 1.17422 0.81434 0.72599 0.67684 0.89979 0.90860 0.91167 0.18248 0.20532 0.21235 0.51280 0.27602 0.51696 0.25697 0.51714 0.26503 0.51206 0.25191 0.50949 0.22646 0.51755 0.26540 0.51685 0.26281 0.50993 0.24946 0.51510 0.29506 0.50991 0.22249 0.50583 0.20543 0.51654 0.27180 0.51464 0.28584 0.51528 0.27208 0.51420 0.26699 0.51540 0.26621 0.47137 0.15234 0.9617 1.7239 -0.6872 2.0902 -74.6584 -76.6549 -69.7914 1.6615 4.9480 4.0730 -0.9569 -2.9533 3.9102 1.6615 4.9480 4.0730 -44.9895 4.8144 7.9808 -21.1730 -13.8154 -13.8045 -13.2708 -6.4454 -2.9336 -12.0850 -1866.7267 -1002.6751 -318.5795 118.9041 -25.7009 75.4416 6.2410 -26.5301 11.8213 -438.1507 -362.5634 -188.6935 35.7591 3.7139 39.9843 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 0 154.10179999999997 AuxInfo=1/0/N:12,11,8,9,6,7,4,10,5,3,1,2/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314568 0.000000 3.658590 2.736394 0.000000 3.054387 3.451142 2.584186 0.000000 2.437377 2.473203 1.470140 1.597661 0.000000 4.248427 4.788059 3.119109 1.559815 2.466117 0.000000 2.884353 3.699149 2.490812 2.433028 1.555873 2.488760 0.000000 4.180823 4.906665 3.064347 2.506596 2.452398 1.566751 1.555794 0.000000 3.932061 3.639070 3.064891 1.540381 2.640291 2.615616 3.859346 3.862693 0.000000 1.401262 1.253168 2.404838 2.541849 1.522246 3.809893 2.588828 3.834511 3.201294 0.000000 4.997345 5.036467 4.556321 2.578814 4.022631 3.201188 4.998605 4.700375 1.547368 4.555707 0.000000 6.123557 5.750548 5.481576 3.952841 5.210314 4.622893 6.368146 6.118835 2.571792 5.565223 1.543903 0.000000 2.617993 3.674047 3.477280 1.109248 2.189171 2.183347 2.711279 2.963753 2.169767 2.645765 2.791264 4.222898 0.000000 4.756971 5.611164 4.200489 2.209553 3.393240 1.104079 3.256198 2.228026 3.111279 4.575844 3.183200 4.656124 2.390314 0.000000 5.092781 5.206301 3.161074 2.200291 3.006835 1.107821 3.252527 2.218616 2.688967 4.414225 3.213068 4.413415 3.063145 1.772979 0.000000 3.391216 3.917146 2.635220 3.419992 2.199035 3.423200 1.102163 2.233659 4.729798 3.001960 5.980211 7.281255 3.770066 4.248494 4.011202 0.000000 2.436795 3.934247 3.418029 2.770491 2.187183 2.988757 1.103379 2.202146 4.260004 2.716843 5.237676 6.667765 2.585042 3.462537 3.953551 1.793597 0.000000 4.993868 5.349911 3.057292 3.248019 2.971250 2.212748 2.201193 1.105617 4.388821 4.428100 5.296051 6.596614 3.917986 2.964321 2.351730 2.429267 3.072538 0.000000 4.679855 5.775514 4.141014 3.288653 3.386360 2.230878 2.210501 1.104202 4.697790 4.618631 5.317477 6.802248 3.454603 2.394405 2.960192 2.794735 2.414900 1.773575 0.000000 3.596253 2.988562 3.263437 2.182676 2.843877 3.557988 4.256222 4.612378 1.110181 2.848412 2.174765 2.776273 2.537566 4.078812 3.731420 5.041495 4.555044 5.168884 5.465789 0.000000 4.653467 3.923187 2.767822 2.177275 2.898457 2.841359 4.140550 4.004856 1.109796 3.663482 2.180030 2.806257 3.088229 3.517971 2.496499 4.855701 4.777858 4.252666 4.955706 1.775839 0.000000 4.506150 3.720483 1.021410 2.776733 2.116267 2.839591 2.822774 2.860123 3.173088 3.333356 4.514013 5.420654 3.811486 3.933686 2.568838 2.995255 3.859538 2.581614 3.954651 3.647121 2.626788 0.000000 3.865063 2.315257 1.023793 3.086935 2.110055 3.899770 3.384010 4.049353 3.130771 2.475262 4.659044 5.338733 3.932881 4.941411 3.860226 3.502113 4.193405 4.063384 5.125036 3.036221 2.748661 1.721787 0.000000 5.599568 5.780931 4.818830 2.823980 4.339857 2.857016 5.062269 4.423312 2.184717 5.164782 1.108244 2.179295 3.132901 2.629550 2.702290 6.051062 5.361143 4.939979 4.934575 3.093169 2.530095 4.564256 5.095396 0.000000 4.728477 5.181721 5.103562 2.797374 4.277376 3.535801 5.120901 4.942219 2.179938 4.601185 1.109401 2.181601 2.550644 3.302485 3.848446 6.167133 5.122311 5.714941 5.403761 2.537034 3.093919 5.203464 5.248454 1.775088 0.000000 6.646479 5.971974 5.367275 4.282120 5.389949 4.794379 6.586856 6.252703 2.839391 5.883307 2.198266 1.106490 4.795252 4.970926 4.339228 7.409776 7.051718 6.551310 7.023622 3.135635 2.620990 5.166515 5.167790 2.545277 3.108279 0.000000 5.926633 5.389047 5.624625 4.264301 5.338943 5.230060 6.632403 6.632451 2.834273 5.391559 2.197924 1.106374 4.434922 5.360372 5.136123 7.505379 6.871286 7.157301 7.363538 2.582867 3.169620 5.741117 5.317909 3.105973 2.548053 1.785114 0.000000 6.954762 6.774772 6.506640 4.775492 6.152150 5.282606 7.198953 6.828364 3.536801 6.527052 2.204027 1.105556 4.912052 5.106912 5.081946 8.163470 7.424270 7.339731 7.397426 3.795457 3.821871 6.397208 6.419611 2.527407 2.528986 1.787337 1.787511 0.000000 0.995283 2.373231 4.355381 3.899088 3.292512 5.191615 3.839973 5.171727 4.545813 1.960910 5.565061 6.538188 3.425661 5.678249 5.999935 4.231712 3.376437 5.959395 5.665839 3.996228 5.279813 5.273073 4.372195 6.286713 5.231464 7.101737 6.181067 7.361473 0.000000 1.1026418 0.6692935 0.5179839 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28269 LenC2= 5416 LenP2D= 18610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.21D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.272910948716 -557.399988253045 -0.127077304329 -557.540807689928 -0.140819436883 -556.663159432203 0.877648257725 -557.523251765004 -0.860092332801 -557.628211718658 -0.104959953654 -557.628580882922 -0.000369164264 -557.628739336780 -0.000158453858 -557.628750953718 -0.000011616938 -557.628825918457 -0.000074964740 -557.628826004005 -0.000000085548 -557.628825951789 0.000000052215 -557.628826258304 -0.000000306515 -557.628826281441 -0.000000023137 -557.628826282048 -0.000000000607 -557.628826282072 -0.000000000024 -557.628826282077 -0.000000000005 -557.628826282 17 5.553425770330e+02 -2.842951383985e+03 9.590425119077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78359086e-01 6.78230161e-01 -2.70368268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 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 -0.021612988 0.010145731 -0.018205636 0.030965563 -0.059385907 0.021248059 0.003542367 0.000649155 -0.001870588 0.000283810 -0.000734445 -0.001232978 -0.012269127 -0.006396015 -0.001591817 0.007138746 0.004306511 -0.002964068 -0.010147542 -0.002444065 -0.005280899 -0.002713507 0.013718950 -0.000725912 -0.001220304 -0.007630954 -0.004166078 -0.018078012 0.048683891 -0.009652096 0.000529465 0.001571336 -0.000364147 0.005682590 -0.001234907 -0.001957493 -0.000539366 0.000249829 0.004250751 0.001457954 0.000862200 -0.000444909 0.001025599 -0.001799758 0.003019206 0.001488077 -0.003038013 0.001251162 0.004047128 -0.000437233 0.003300743 0.000396112 0.001701499 0.000953370 -0.000240145 0.000564758 -0.000659574 0.001732743 0.001385249 -0.001074392 0.000020203 0.002877150 0.001421725 -0.001426230 0.011505665 0.006355205 0.002834236 -0.011271929 0.001919673 0.000138270 0.000776441 0.000531931 -0.001242129 -0.000682164 -0.000255627 0.000303221 0.002581463 0.006566990 -0.002510662 -0.005689457 -0.000231879 0.006254377 0.000357506 -0.002732149 0.004159552 -0.001192488 0.002591428 0.059385907 0.010691001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.640410881791 -557.640433071064 -0.000022189274 -557.640433035689 0.000000035376 -557.640433104042 -0.000000068353 -557.640433118269 -0.000000014227 -557.640433120402 -0.000000002133 -557.640433120489 -0.000000000088 -557.640433120512 -0.000000000023 -557.640433121 8 5.548381596276e+02 -2.832426179484e+03 9.540687988326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 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 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 -18.812690 -18.768014 -13.968529 -10.034847 -9.950473 -9.903239 -9.893501 -9.893049 -9.891087 -9.888904 -9.888082 -9.880716 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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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|29 H 1S|2S 1.13236 0.85937 0.95351 0.88920 1.24146 1.13308 1.07151 0.48580 0.35197 0.30444 1.13253 0.85915 0.97519 0.85789 1.04740 1.11844 1.21048 0.38578 0.26758 0.39154 1.15922 0.83119 0.82129 0.79941 1.22032 0.97424 0.90541 0.55980 0.18235 0.19286 1.17439 0.81399 0.72384 0.58715 0.83493 0.85571 0.90342 0.01770 0.00963 0.11760 1.17442 0.81389 0.73268 0.52222 0.87727 0.87019 0.80071 0.04353 0.02430 -0.06979 1.17431 0.81421 0.72268 0.63143 0.87820 0.85559 0.91773 0.14019 0.10562 0.26933 1.17431 0.81413 0.72550 0.64159 0.89629 0.82743 0.93326 0.17301 0.07583 0.21642 1.17431 0.81423 0.72255 0.62625 0.83648 0.88987 0.92347 0.07944 0.14679 0.24044 1.17429 0.81417 0.72180 0.64665 0.86093 0.90308 0.89494 0.06929 0.18832 0.17087 1.17468 0.81377 0.80946 0.26503 0.72048 0.91996 0.77810 0.18733 0.13109 0.10867 1.17430 0.81427 0.72368 0.61372 0.85553 0.90006 0.89540 0.05924 0.16091 0.16505 1.17426 0.81436 0.72452 0.68854 0.89241 0.89931 0.90818 0.18114 0.19834 0.21648 0.51531 0.24911 0.51584 0.26312 0.51560 0.26599 0.51223 0.24749 0.51277 0.25305 0.51594 0.25977 0.51539 0.27165 0.51360 0.27413 0.51223 0.29561 0.50261 0.22904 0.49217 0.20086 0.51606 0.27110 0.51425 0.28982 0.51089 0.27850 0.51068 0.27748 0.51127 0.27297 0.47273 0.14469 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N 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 -0.422715 -0.245972 -0.646088 -0.038349 0.210578 -0.509302 -0.477769 -0.453834 -0.444344 0.091428 -0.362163 -0.697541 0.235574 0.221048 0.218414 0.240283 0.234178 0.224294 0.212966 0.212270 0.192159 0.268349 0.306974 0.212837 0.195930 0.210612 0.211837 0.215762 0.382584 0.00000 6.04524492e-01 4.75915594e-01 -4.88124175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5365 1.2097 -1.2407 2.3159 -76.6009 -74.3944 -71.7600 0.1236 5.2589 5.6882 -2.3491 -0.1426 2.4918 0.1236 5.2589 5.6882 -35.2245 -3.5002 3.9580 -13.6507 -5.5384 -14.4065 -8.2304 -8.5162 -16.1846 -10.3408 -1842.5964 -997.4788 -352.8525 88.1000 7.1082 61.0275 39.9141 9.8226 12.2579 -466.0951 -376.1993 -193.6794 26.1986 28.5860 42.1580 0 -557.6404331 9.286E-9 7.764E-6 -1.7465279,-0.1060318,1.8525597,0.0919081,3.9098425,4.2290374 C01 [X(C9H17N1O2)] 0.6045245 0.4759156 -0.4881242 @ 0.000008840 0.000007290 0.000013026 0.000006156 -0.000014050 0.000015393 0.000008161 -0.000005124 0.000002811 -0.000028885 0.000007360 -0.000005732 0.000028324 0.000006718 0.000007883 0.000018717 -0.000003414 0.000010668 0.000002493 0.000001061 -0.000010942 -0.000020197 -0.000001562 0.000008739 0.000000316 -0.000002437 -0.000000594 -0.000019094 0.000013713 -0.000012715 -0.000000900 0.000003807 -0.000001239 0.000000938 0.000000765 -0.000001037 0.000003805 -0.000001608 -0.000003390 -0.000003678 -0.000008503 -0.000000123 0.000003864 -0.000000527 -0.000014652 0.000000546 -0.000003733 -0.000002925 -0.000001708 -0.000004685 -0.000006381 -0.000001431 -0.000002392 -0.000006579 -0.000008320 0.000000187 0.000004226 0.000000583 -0.000001126 0.000000823 0.000001914 0.000002450 -0.000001444 -0.000001855 -0.000003472 -0.000001625 -0.000002057 0.000003772 0.000004244 0.000000287 0.000000517 -0.000002038 -0.000001206 -0.000000038 -0.000001017 0.000001224 0.000001974 -0.000000888 0.000001323 0.000002007 0.000000218 0.000000697 0.000002036 -0.000001247 0.000001142 -0.000000986 0.000006537 154.10179999999997 AuxInfo=1/0/N:12,11,8,9,6,7,4,10,5,3,1,2/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000233808 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,8,9,6,7,4,10,5,3,1,2/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17986.inp" -scrdir="/scratch/" chk=000233808-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000272 0.000067 0.095585 0.032057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.489584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 765.8787919152 154 356 154 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,11,8,9,6,7,4,10,5,3,1,2/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314567 0.000000 3.658590 2.736394 0.000000 3.054387 3.451142 2.584185 0.000000 2.437377 2.473203 1.470140 1.597660 0.000000 4.248426 4.788058 3.119109 1.559815 2.466117 0.000000 2.884353 3.699148 2.490812 2.433027 1.555873 2.488760 0.000000 4.180823 4.906665 3.064347 2.506595 2.452398 1.566751 1.555795 0.000000 3.932062 3.639069 3.064892 1.540382 2.640291 2.615616 3.859346 3.862694 0.000000 1.401262 1.253168 2.404838 2.541849 1.522246 3.809893 2.588827 3.834511 3.201295 0.000000 4.997345 5.036467 4.556321 2.578814 4.022631 3.201187 4.998605 4.700375 1.547368 4.555707 0.000000 6.123557 5.750547 5.481577 3.952841 5.210314 4.622893 6.368146 6.118835 2.571792 5.565223 1.543903 0.000000 2.617993 3.674046 3.477280 1.109248 2.189171 2.183347 2.711279 2.963754 2.169767 2.645764 2.791264 4.222898 0.000000 4.756972 5.611164 4.200489 2.209553 3.393240 1.104079 3.256198 2.228026 3.111279 4.575844 3.183200 4.656124 2.390315 0.000000 5.092781 5.206301 3.161074 2.200291 3.006835 1.107821 3.252527 2.218615 2.688968 4.414225 3.213068 4.413415 3.063145 1.772979 0.000000 3.391216 3.917145 2.635219 3.419991 2.199034 3.423200 1.102163 2.233659 4.729798 3.001959 5.980211 7.281254 3.770066 4.248494 4.011201 0.000000 2.436795 3.934247 3.418029 2.770491 2.187183 2.988758 1.103379 2.202147 4.260005 2.716842 5.237677 6.667765 2.585042 3.462538 3.953551 1.793597 0.000000 4.993868 5.349911 3.057291 3.248019 2.971250 2.212748 2.201193 1.105617 4.388821 4.428099 5.296051 6.596614 3.917987 2.964321 2.351730 2.429267 3.072539 0.000000 4.679856 5.775514 4.141014 3.288653 3.386360 2.230879 2.210501 1.104202 4.697791 4.618631 5.317477 6.802249 3.454604 2.394406 2.960192 2.794735 2.414900 1.773575 0.000000 3.596253 2.988562 3.263437 2.182677 2.843877 3.557987 4.256222 4.612378 1.110181 2.848413 2.174765 2.776273 2.537566 4.078812 3.731420 5.041495 4.555045 5.168884 5.465789 0.000000 4.653467 3.923187 2.767822 2.177275 2.898457 2.841358 4.140550 4.004856 1.109796 3.663482 2.180030 2.806257 3.088228 3.517970 2.496499 4.855700 4.777858 4.252666 4.955706 1.775839 0.000000 4.506149 3.720482 1.021409 2.776733 2.116267 2.839591 2.822775 2.860123 3.173088 3.333355 4.514013 5.420654 3.811486 3.933687 2.568838 2.995254 3.859539 2.581614 3.954651 3.647121 2.626788 0.000000 3.865063 2.315257 1.023794 3.086935 2.110055 3.899770 3.384010 4.049353 3.130772 2.475263 4.659044 5.338733 3.932881 4.941411 3.860226 3.502112 4.193406 4.063384 5.125036 3.036221 2.748661 1.721786 0.000000 5.599569 5.780931 4.818830 2.823980 4.339857 2.857015 5.062269 4.423312 2.184717 5.164782 1.108244 2.179296 3.132901 2.629550 2.702290 6.051062 5.361143 4.939979 4.934575 3.093168 2.530095 4.564256 5.095395 0.000000 4.728476 5.181721 5.103562 2.797374 4.277375 3.535800 5.120900 4.942219 2.179938 4.601185 1.109402 2.181601 2.550643 3.302485 3.848445 6.167132 5.122311 5.714941 5.403761 2.537033 3.093918 5.203463 5.248453 1.775088 0.000000 6.646479 5.971973 5.367275 4.282120 5.389950 4.794378 6.586856 6.252704 2.839391 5.883307 2.198266 1.106491 4.795252 4.970926 4.339228 7.409776 7.051718 6.551310 7.023623 3.135635 2.620990 5.166515 5.167789 2.545278 3.108280 0.000000 5.926633 5.389047 5.624625 4.264302 5.338943 5.230059 6.632403 6.632451 2.834272 5.391559 2.197925 1.106374 4.434922 5.360372 5.136123 7.505378 6.871286 7.157301 7.363538 2.582867 3.169619 5.741117 5.317909 3.105973 2.548053 1.785114 0.000000 6.954762 6.774772 6.506640 4.775492 6.152150 5.282606 7.198953 6.828364 3.536801 6.527052 2.204027 1.105556 4.912052 5.106912 5.081947 8.163470 7.424270 7.339731 7.397426 3.795456 3.821871 6.397208 6.419611 2.527408 2.528987 1.787337 1.787511 0.000000 0.995284 2.373232 4.355382 3.899089 3.292513 5.191615 3.839973 5.171728 4.545814 1.960910 5.565062 6.538189 3.425662 5.678250 5.999935 4.231712 3.376437 5.959396 5.665840 3.996229 5.279813 5.273073 4.372196 6.286714 5.231464 7.101738 6.181068 7.361473 0.000000 C9H17NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,11,8,9,6,7,4,10,5,3,1,2/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6s7;s4;s1s2s5;s9;s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1026418 0.6692935 0.5179839 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= 5671 NPrTT= 28269 LenC2= 5416 LenP2D= 18610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.21D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.291053725248 -557.412069837918 -0.121016112669 -557.523573123502 -0.111503285584 -556.416540169803 1.107032953698 -557.506053430209 -1.089513260406 -557.638672310720 -0.132618880511 -557.639981234824 -0.001308924104 -557.640323267610 -0.000342032786 -557.640341784322 -0.000018516713 -557.640435241209 -0.000093456887 -557.640434250778 0.000000990431 -557.640435576076 -0.000001325298 -557.640435600135 -0.000000024059 -557.640435621981 -0.000000021845 -557.640435623167 -0.000000001186 -557.640435623210 -0.000000000043 -557.640435623213 -0.000000000003 -557.640435623 17 5.548381964990e+02 -2.832426127774e+03 9.540687037368e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098402. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.15D+02 2.97D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 3.11D+01 1.41D+00. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 5.27D-02 3.28D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 2.00D-05 5.97D-04. 40 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 1.05D-09 2.73D-06. 3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 3.47D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 391 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.403 -0.011 112.990 2.149 -2.018 96.630 152.071 4.681 185.131 5.289 -12.882 180.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1288.800S 2017-12-19T05:16:31.000+01:00 -18.81269 -18.76802 -13.96853 -10.03485 -9.95047 -9.90324 -9.89351 -9.89306 -9.89108 -9.88890 -9.88809 -9.88071 -1.01878 -0.93739 -0.81775 -0.73848 -0.70704 -0.65821 -0.65220 -0.59475 -0.56590 -0.52860 -0.51693 -0.49742 -0.47014 -0.42475 -0.41384 -0.41099 -0.40497 -0.39680 -0.38792 -0.37654 -0.36023 -0.35033 -0.33818 -0.33550 -0.31694 -0.30755 -0.29617 -0.29319 -0.28518 -0.28174 -0.27509 -0.27355 -0.26744 -0.23376 -0.17356 -0.05316 0.03372 0.05757 0.08220 0.09357 0.09915 0.10151 0.11109 0.12566 0.12970 0.13906 0.14324 0.15622 0.15967 0.16649 0.17324 0.17944 0.18416 0.18701 0.18932 0.19383 0.21078 0.21470 0.22463 0.22727 0.23907 0.25749 0.26654 0.26853 0.27504 0.28571 0.28879 0.29748 0.30252 0.31516 0.32575 0.34910 0.35888 0.37030 0.37857 0.39024 0.40452 0.41175 0.42249 0.43633 0.45017 0.46386 0.47397 0.48324 0.48798 0.50751 0.52270 0.52964 0.56125 0.58032 0.59204 0.61643 0.63523 0.68229 0.68979 0.72527 0.75871 0.77837 0.79357 0.81017 0.85025 0.86058 0.88238 0.91872 0.93203 0.95227 0.95452 0.97117 1.00258 1.03954 1.04801 1.05536 1.07365 1.08088 1.10331 1.11802 1.12887 1.15353 1.17599 1.18276 1.21863 1.23961 1.25764 1.27517 1.34205 1.46059 1.51263 1.52248 1.63527 1.73748 22.40266 22.52418 22.57049 22.61462 22.63300 22.65861 22.67875 22.69839 22.70032 31.52770 41.46122 41.54871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N 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 -0.422693 -0.245933 -0.646130 -0.038241 0.210715 -0.509477 -0.477944 -0.453741 -0.444309 0.091269 -0.362053 -0.697572 0.235585 0.221063 0.218445 0.240336 0.234246 0.224299 0.212966 0.212239 0.192128 0.268333 0.306967 0.212803 0.195904 0.210617 0.211838 0.215761 0.382578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.040115 -0.245933 -0.070829 0.197344 0.210715 -0.069968 -0.003362 -0.016476 -0.039942 0.091269 0.046655 -0.059356 0.00000 5.37863606e-01 5.24063814e-01 -5.15950971e-01 1.11402760e+02 -1.09524518e-02 1.12989739e+02 2.14911587e+00 -2.01790444e+00 9.66295408e+01 -15.1197 -7.3034 0.0002 0.0004 0.0005 9.7774 31.1754 54.3414 67.3532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0138 54.2453 67.3326 88.6928 116.8106 124.9498 153.7987 215.6933 236.4615 254.8175 273.0739 298.9785 342.9213 392.8979 431.0525 454.3677 518.2420 540.3104 587.1238 623.7280 638.4593 704.4405 720.2216 738.4981 793.1057 837.8595 853.8457 898.3916 909.6211 915.8054 960.8490 1002.8131 1025.3324 1033.6071 1044.5819 1055.0636 1083.4574 1093.5427 1127.6112 1137.7423 1189.1412 1204.5962 1216.7342 1235.1385 1241.4899 1261.1541 1277.1936 1292.6137 1293.9431 1301.6728 1313.5962 1333.3957 1344.4466 1351.8369 1388.7265 1462.0868 1463.0377 1470.4856 1474.1493 1477.7302 1486.2495 1488.7137 1599.3623 1653.5010 2953.3424 2968.4693 2972.3630 2978.5297 2983.8481 3000.7543 3005.8953 3028.7490 3030.0620 3045.4805 3069.0158 3069.4961 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