Gaussian 09 GINC-KIMIK2030 CBGUSER 000278346 EM64L-G09RevD.01 25-Mar-2018 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 186.14519999999993 0 1 AuxInfo=1/0/N:3,4,5,14,15,6,7,12,13,8,10,11,9,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32ONCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s8;s9;s2s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25353.inp" -scrdir="/scratch/" chk=000278346.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 000278346 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 9 27 11 31 32 4 5 16 17 6 18 19 7 20 21 8 22 23 8 24 25 9 10 11 12 13 14 26 15 28 15 29 30 1.3975 0.9966 1.4107 1.0167 1.0094 1.5351 1.5346 1.1057 1.1066 1.5368 1.1074 1.1051 1.5386 1.1053 1.108 1.5059 1.1122 1.1104 1.5025 1.109 1.1091 1.3485 1.4714 1.4204 1.4026 1.4151 1.3947 1.0912 1.3907 1.0863 1.401 1.086 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 9 11 11 31 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 7 1 1 8 9 9 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 27 31 32 32 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 9 9 8 10 10 11 12 12 10 13 13 14 26 26 15 28 28 15 29 29 14 30 30 110.9554 115.7924 116.3217 112.207 110.8307 109.9725 109.8893 109.9873 109.8758 106.1799 110.9291 109.6195 110.1935 109.5771 109.9915 106.4256 111.6386 110.1502 109.6975 109.7366 109.2168 106.2516 111.1762 109.8224 109.8265 111.2533 108.785 105.8282 110.8718 109.9719 109.1052 109.218 111.4038 106.16 114.9402 122.0154 123.0383 122.0808 109.262 128.656 121.6213 119.2638 119.1104 120.8652 119.432 119.5746 120.9844 119.1994 119.8154 119.9574 119.9301 120.1101 119.6907 120.1784 120.1303 120.671 119.6513 119.6769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 31 31 32 32 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 5 5 24 24 25 25 6 6 7 7 1 1 8 8 9 9 12 12 9 9 11 11 2 2 10 10 10 10 26 26 11 11 28 28 12 12 29 29 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 11 11 11 11 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 10 10 13 10 13 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 9 7 9 7 9 6 9 6 9 6 9 1 10 1 10 11 12 11 12 2 13 2 13 14 26 14 26 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 -0.6342 179.0011 -23.4512 160.6825 -158.4747 25.6589 56.076 -65.0677 178.1265 177.9056 56.762 -60.0439 -65.5575 173.2989 56.493 -55.8939 -178.0721 65.3128 -177.7148 60.107 -56.5082 65.7476 -56.4307 -173.0458 -53.745 -177.309 66.7041 67.4237 -56.1404 -172.1273 -175.9132 60.5227 -55.4641 52.9055 -67.9844 175.9581 175.3211 54.4312 -61.6263 -68.58 170.5301 54.4726 52.8765 -126.2515 175.6199 -3.5081 -68.1857 112.6863 -52.1516 126.9664 69.183 -111.699 -173.8667 5.2513 2.9922 -176.5669 -176.0645 4.3763 55.5912 -123.6358 -124.8045 55.9685 3.8376 179.6981 -176.9342 -1.0737 -179.595 0.7231 1.1584 -178.5235 176.1613 -3.2769 0.241 -179.1972 -0.396 179.8803 179.284 -0.4397 0.5346 -179.7796 179.9718 -0.3424 -0.4648 179.8495 179.2591 -0.4267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7232 LenP2D= 24288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.49D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00502 0.00537 0.00631 0.01026 0.01233 0.01529 0.01653 0.01719 0.01827 0.01934 0.02024 0.02053 0.02078 0.02118 0.02142 0.02160 0.02183 0.02303 0.02683 0.02716 0.03730 0.03909 0.04170 0.04375 0.04847 0.04986 0.05595 0.05930 0.06048 0.06843 0.07886 0.08018 0.08128 0.08188 0.09157 0.09235 0.09475 0.12022 0.12579 0.15078 0.15959 0.15997 0.16000 0.16004 0.16025 0.16097 0.16220 0.16801 0.21998 0.22385 0.22640 0.24227 0.24623 0.25001 0.25792 0.27403 0.28102 0.28436 0.28608 0.31166 0.31918 0.32349 0.32555 0.32682 0.32722 0.32833 0.32876 0.32977 0.33061 0.33096 0.33120 0.34354 0.34670 0.34816 0.35210 0.35373 0.36210 0.40743 0.40878 0.42290 0.43840 0.44585 0.45281 0.45831 0.45869 0.46444 0.48287 0.48884 0.56181 0.60500 RFO step: Lambda=-3.13062079D-07. 1 2 3 0.00134779 0.00000122 0.00000000 0.00000233 0.00000223 0.00000223 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.71992 1.87135 2.63335 1.92927 1.92115 2.92067 2.91895 2.09227 2.09813 2.93746 2.09454 2.09295 2.94097 2.09270 2.09495 2.88509 2.09909 2.10115 2.87823 2.10184 2.08274 2.59449 2.80856 2.72125 2.68266 2.69592 2.66432 2.07053 2.65825 2.07403 2.67605 2.06841 2.07165 1.91434 2.05178 2.08287 2.08256 1.93532 1.92275 1.90471 1.92717 1.90796 1.86440 1.93121 1.90855 1.92709 1.90635 1.91549 1.87413 1.95249 1.92516 1.90775 1.90819 1.89935 1.86884 1.95676 1.90289 1.88713 1.98643 1.88967 1.83454 1.93965 1.88844 1.90889 1.91712 1.93887 1.86884 1.97449 2.15378 2.15396 2.12151 1.93653 2.22508 2.12226 2.09259 2.06832 2.11275 2.09542 2.07468 2.13245 2.06266 2.08795 2.11468 2.07456 2.09389 2.07518 2.10090 2.10705 2.09955 2.08538 2.09809 0.01812 -3.13445 -0.34626 2.82328 -3.10340 0.06615 0.96760 -1.13297 3.09180 3.10638 1.00580 -1.05261 -1.13507 3.04754 0.98912 -0.97355 -3.10156 1.13129 -3.10976 1.04541 -1.00492 1.12720 -1.00082 -3.05115 -0.94749 3.11996 1.13433 1.15440 -1.06134 -3.04697 -3.07849 0.98895 -0.99668 0.93937 -1.16681 3.08635 3.07709 0.97091 -1.05911 -1.17035 3.00666 0.97663 0.93425 -2.16176 3.10427 0.00826 -1.14607 2.04110 -0.91915 2.17686 1.17003 -2.01715 -3.04881 0.04721 0.08779 -3.04087 -3.00358 0.15093 0.79009 -2.34531 -2.36330 0.78449 -0.02433 3.08964 3.11116 -0.05806 -3.09749 0.06138 0.05011 -3.07421 -3.14137 -0.01045 0.02757 -3.12470 -0.00952 -3.14077 3.11456 -0.01669 0.01353 3.13554 -3.11727 0.00474 -0.02291 3.13841 3.10831 -0.01356 -0.00015 -0.00004 0.00000 0.00006 0.00005 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00004 0.00004 0.00010 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00007 0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00015 0.00013 -0.00006 0.00011 -0.00005 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00027 -0.00006 0.00014 0.00009 0.00014 0.00000 0.00001 0.00003 0.00006 -0.00008 0.00004 0.00005 0.00001 0.00002 0.00005 0.00007 0.00004 0.00002 0.00007 0.00006 -0.00001 0.00004 0.00028 -0.00016 0.00011 0.00008 0.00009 0.00004 0.00009 0.00005 0.00016 0.00006 0.00005 0.00001 -0.00013 -0.00011 -0.00046 0.00010 -0.00008 -0.00001 -0.00003 0.00001 -0.00001 -0.00006 0.00008 -0.00008 0.00005 0.00006 -0.00006 0.00001 -0.00011 0.00006 0.00003 0.00004 -0.00002 -0.00003 0.00022 -0.00001 -0.00021 0.00004 0.00000 -0.00016 0.00004 0.00009 0.00007 0.00004 -0.00008 0.00017 -0.00024 0.00006 0.00004 0.00012 -0.00015 -0.00012 0.00010 0.00001 -0.00012 0.00001 0.00010 -0.00004 -0.00004 0.00008 -0.00008 0.00000 0.00008 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00005 0.00011 0.00005 -0.00089 -0.00014 0.00101 0.00175 0.00002 -0.00006 0.00001 0.00000 -0.00007 -0.00001 -0.00006 -0.00013 -0.00007 -0.00009 -0.00005 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00007 0.00011 0.00024 0.00013 0.00020 0.00033 0.00022 0.00020 0.00033 0.00022 -0.00007 -0.00008 -0.00005 -0.00018 -0.00019 -0.00016 -0.00017 -0.00018 -0.00016 0.00000 0.00037 0.00011 0.00047 0.00001 0.00037 0.00003 -0.00034 0.00002 -0.00035 -0.00001 -0.00038 -0.00037 -0.00029 0.00003 0.00011 0.00016 0.00043 0.00009 0.00036 0.00041 -0.00032 0.00015 -0.00059 -0.00009 0.00000 0.00017 0.00025 -0.00016 -0.00021 0.00057 0.00052 0.00028 0.00008 0.00019 -0.00001 -0.00013 -0.00025 -0.00007 -0.00020 -0.00030 -0.00018 -0.00010 0.00003 -0.00035 -0.00006 -0.00008 0.00006 0.00000 0.00007 -0.00002 0.00000 0.00001 -0.00008 -0.00002 0.00001 0.00014 0.00002 -0.00004 0.00007 -0.00002 0.00000 -0.00002 -0.00002 -0.00010 0.00013 0.00004 0.00005 -0.00001 0.00002 -0.00015 0.00001 -0.00015 0.00002 0.00006 -0.00002 -0.00001 -0.00009 -0.00017 -0.00018 -0.00009 0.00015 0.00005 -0.00015 -0.00003 -0.00011 0.00009 -0.00029 0.00001 -0.00005 0.00016 0.00009 0.00010 0.00004 -0.00008 -0.00006 0.00010 -0.00012 0.00012 -0.00018 0.00045 -0.00011 0.00006 -0.00010 -0.00013 -0.00031 -0.00003 0.00010 0.00000 0.00005 0.00021 -0.00017 -0.00027 0.00040 0.00003 0.00028 -0.00031 0.00012 -0.00015 0.00004 0.00022 -0.00014 -0.00005 -0.00004 -0.00011 0.00014 0.00002 -0.00009 0.00008 0.00004 0.00001 -0.00006 0.00000 0.00004 -0.00003 0.00106 0.00088 -0.00026 -0.00157 0.00100 -0.00030 0.00002 0.00000 -0.00009 0.00012 0.00010 0.00000 0.00017 0.00015 0.00005 0.00013 0.00003 -0.00003 -0.00001 -0.00011 -0.00017 -0.00004 -0.00013 -0.00020 -0.00057 -0.00087 -0.00088 -0.00064 -0.00093 -0.00095 -0.00038 -0.00067 -0.00069 0.00007 0.00028 -0.00001 0.00006 0.00027 -0.00002 0.00020 0.00040 0.00012 0.00110 0.00224 0.00161 0.00275 0.00142 0.00256 -0.00070 -0.00186 -0.00093 -0.00209 -0.00064 -0.00180 0.00033 0.00054 0.00160 0.00181 -0.00042 -0.00026 -0.00062 -0.00045 -0.00078 0.00051 -0.00094 0.00035 0.00002 -0.00002 0.00018 0.00015 0.00088 0.00118 -0.00040 -0.00010 -0.00066 0.00006 -0.00062 0.00009 -0.00007 0.00033 -0.00038 0.00003 0.00060 0.00018 -0.00012 -0.00053 -0.00062 -0.00011 0.00005 0.00015 0.00014 0.00006 -0.00001 0.00003 0.00007 -0.00017 0.00003 0.00006 0.00014 0.00005 0.00001 0.00014 0.00002 0.00002 0.00004 0.00004 -0.00011 0.00017 0.00032 -0.00011 0.00010 0.00010 -0.00007 0.00005 -0.00005 0.00007 0.00023 0.00003 0.00004 -0.00009 -0.00028 -0.00028 -0.00054 0.00025 -0.00003 -0.00016 -0.00005 -0.00010 0.00009 -0.00035 0.00009 -0.00013 0.00021 0.00015 0.00004 0.00004 -0.00019 0.00000 0.00013 -0.00008 0.00010 -0.00021 0.00067 -0.00012 -0.00015 -0.00007 -0.00013 -0.00047 0.00001 0.00019 0.00007 0.00009 0.00013 0.00000 -0.00052 0.00046 0.00006 0.00040 -0.00047 0.00000 -0.00005 0.00005 0.00009 -0.00013 0.00005 -0.00008 -0.00015 0.00022 -0.00006 -0.00009 0.00016 0.00003 0.00005 -0.00009 0.00000 0.00008 -0.00008 0.00118 0.00093 -0.00115 -0.00172 0.00202 0.00146 0.00004 -0.00006 -0.00008 0.00012 0.00002 0.00000 0.00011 0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00005 -0.00011 -0.00012 -0.00006 -0.00012 -0.00013 -0.00046 -0.00063 -0.00075 -0.00044 -0.00060 -0.00073 -0.00018 -0.00034 -0.00047 0.00000 0.00020 -0.00006 -0.00012 0.00008 -0.00018 0.00003 0.00022 -0.00004 0.00111 0.00261 0.00172 0.00322 0.00143 0.00293 -0.00067 -0.00220 -0.00091 -0.00244 -0.00065 -0.00218 -0.00004 0.00025 0.00163 0.00192 -0.00026 0.00017 -0.00053 -0.00009 -0.00037 0.00019 -0.00080 -0.00024 -0.00007 -0.00002 0.00035 0.00040 0.00072 0.00097 0.00017 0.00042 -0.00038 0.00013 -0.00043 0.00008 -0.00020 0.00008 -0.00045 -0.00017 0.00030 0.00001 -0.00021 -0.00050 2.71929 1.87123 2.63340 1.92943 1.92130 2.92073 2.91894 2.09230 2.09820 2.93729 2.09456 2.09300 2.94111 2.09275 2.09496 2.88523 2.09911 2.10117 2.87827 2.10188 2.08263 2.59466 2.80888 2.72114 2.68276 2.69602 2.66425 2.07058 2.65820 2.07409 2.67628 2.06845 2.07169 1.91426 2.05150 2.08259 2.08202 1.93557 1.92272 1.90456 1.92711 1.90786 1.86448 1.93086 1.90864 1.92697 1.90656 1.91565 1.87417 1.95253 1.92497 1.90775 1.90832 1.89927 1.86894 1.95655 1.90357 1.88701 1.98628 1.88960 1.83440 1.93918 1.88845 1.90909 1.91719 1.93897 1.86896 1.97449 2.15326 2.15442 2.12157 1.93693 2.22462 2.12226 2.09254 2.06837 2.11284 2.09529 2.07473 2.13238 2.06251 2.08817 2.11463 2.07447 2.09404 2.07521 2.10096 2.10697 2.09955 2.08546 2.09801 0.01930 -3.13353 -0.34741 2.82157 -3.10138 0.06760 0.96765 -1.13303 3.09171 3.10650 1.00583 -1.05262 -1.13496 3.04756 0.98911 -0.97351 -3.10158 1.13126 -3.10981 1.04530 -1.00504 1.12713 -1.00094 -3.05128 -0.94795 3.11933 1.13357 1.15397 -1.06194 -3.04770 -3.07867 0.98861 -0.99715 0.93937 -1.16661 3.08629 3.07697 0.97099 -1.05929 -1.17033 3.00688 0.97659 0.93536 -2.15916 3.10600 0.01148 -1.14464 2.04403 -0.91982 2.17466 1.16912 -2.01958 -3.04945 0.04503 0.08775 -3.04062 -3.00196 0.15285 0.78983 -2.34514 -2.36382 0.78439 -0.02469 3.08983 3.11036 -0.05830 -3.09756 0.06136 0.05046 -3.07381 -3.14064 -0.00947 0.02774 -3.12427 -0.00989 -3.14063 3.11413 -0.01661 0.01333 3.13563 -3.11772 0.00457 -0.02261 3.13842 3.10809 -0.01406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000028 0.005787 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.891199e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 9 27 11 31 32 4 5 16 17 6 18 19 7 20 21 8 22 23 8 24 25 9 10 11 12 13 14 26 15 28 15 29 30 1.4393 0.9903 1.3935 1.0209 1.0166 1.5456 1.5446 1.1072 1.1103 1.5544 1.1084 1.1075 1.5563 1.1074 1.1086 1.5267 1.1108 1.1119 1.5231 1.1122 1.1021 1.3729 1.4862 1.44 1.4196 1.4266 1.4099 1.0957 1.4067 1.0975 1.4161 1.0946 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A56 A57 A58 9 11 11 31 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 7 1 1 8 9 9 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 27 31 32 32 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 9 9 8 10 10 11 12 12 10 13 13 14 26 26 15 28 28 15 29 29 14 30 30 109.6836 117.5584 119.3396 119.3219 110.8859 110.1654 109.1321 110.4186 109.3181 106.8221 110.6502 109.352 110.4143 109.2261 109.7497 107.3799 111.8692 110.3033 109.306 109.3314 108.8247 107.0765 112.1141 109.0277 108.1245 113.814 108.2701 105.1111 111.134 108.1995 109.3716 109.8427 111.0893 107.0764 113.13 123.4026 123.4127 121.5534 110.9553 127.4879 121.5965 119.8963 118.5062 121.0516 120.0588 118.8707 122.1805 118.1815 119.6307 121.1625 118.8637 119.971 118.8992 120.3728 120.7253 120.2955 119.4833 120.2116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 31 31 32 32 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 5 5 24 24 25 25 6 6 7 7 1 1 8 8 9 9 12 12 9 9 11 11 2 2 10 10 10 10 26 26 11 11 28 28 12 12 29 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 11 11 11 11 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 10 10 13 10 13 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 9 7 9 7 9 6 9 6 9 6 9 1 10 1 10 11 12 11 12 2 13 2 13 14 26 14 26 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 1.0383 -179.591 -19.8394 161.7621 -177.8115 3.79 55.4397 -64.9145 177.1469 177.9824 57.6282 -60.3103 -65.0347 174.6111 56.6726 -55.7802 -177.7066 64.8182 -178.1759 59.8978 -57.5774 64.5837 -57.3427 -174.8179 -54.287 178.7604 64.9921 66.1424 -60.8103 -174.5786 -176.3846 56.6628 -57.1055 53.8219 -66.8531 176.835 176.3043 55.6293 -60.6826 -67.0563 172.2687 55.9568 53.5288 -123.8599 177.8617 0.473 -65.6647 116.9466 -52.6637 124.7247 67.0375 -115.5741 -174.6837 2.7047 5.0302 -174.2292 -172.0927 8.6479 45.2688 -134.3765 -135.407 44.9477 -1.3938 177.0234 178.2563 -3.3265 -177.4728 3.5167 2.871 -176.1395 -179.9871 -0.5986 1.5797 -179.0319 -0.5453 -179.9527 178.4513 -0.9561 0.7754 179.6535 -178.6064 0.2717 -1.3124 179.8178 178.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:3,4,5,14,15,6,7,12,13,8,10,11,9,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32ONCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s8;s9;s2s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901154 0.000000 5.036306 6.161553 0.000000 4.053909 5.559940 1.535126 0.000000 4.744653 5.334580 1.534573 2.527247 0.000000 2.891252 4.973933 2.530544 1.536759 2.955548 0.000000 3.798879 4.710801 2.542380 2.968829 1.538643 2.536423 0.000000 2.402718 3.972820 2.925515 2.510264 2.504425 1.505927 1.502481 0.000000 1.397492 2.917085 4.201439 3.606148 3.613903 2.497854 2.506986 1.348458 0.000000 2.339838 2.462425 5.245407 4.910710 4.293490 3.908962 3.090079 2.542102 1.471441 0.000000 2.927010 1.410659 6.135712 5.739735 5.122656 4.933216 4.188482 3.657894 2.524770 1.420439 0.000000 3.446761 3.730975 5.756707 5.677909 4.693356 4.594332 3.293577 3.187480 2.479927 1.402568 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0.000000 2.763556 0.000000 5.101371 6.496411 0.000000 4.106682 5.855978 1.545551 0.000000 4.796812 5.675606 1.544641 2.544964 0.000000 2.969039 5.160066 2.549414 1.554436 2.968129 0.000000 3.872993 4.954942 2.568819 2.997145 1.556294 2.545108 0.000000 2.454543 4.130688 2.975834 2.556159 2.539910 1.526725 1.523092 0.000000 1.439319 2.938529 4.264548 3.667518 3.658262 2.554166 2.551040 1.372945 0.000000 2.410518 2.466913 5.309737 4.984226 4.339175 3.965812 3.122989 2.564669 1.486227 0.000000 2.929692 1.393507 6.313131 5.909131 5.294691 5.053279 4.320667 3.749365 2.554444 1.440023 0.000000 3.601579 3.742108 5.715975 5.679900 4.613063 4.608515 3.210556 3.159222 2.515428 1.419603 2.457682 0.000000 4.306953 2.443081 7.415717 7.187109 6.228002 6.348429 5.238502 4.948147 3.843926 2.468349 1.426621 2.807292 0.000000 4.788822 4.252657 6.919897 7.000817 5.671114 6.001286 4.382341 4.524270 3.825138 2.476900 2.859329 1.409898 2.448244 0.000000 5.065679 3.734171 7.676768 7.654810 6.387832 6.744448 5.264308 5.259618 4.335932 2.850605 2.467978 2.433707 1.406684 1.416106 0.000000 5.975544 7.170809 1.107183 2.189611 2.192045 3.513584 3.530093 3.988025 5.205472 6.212580 7.095152 6.669124 8.174451 7.812533 8.488666 0.000000 5.612714 7.250476 1.110284 2.178598 2.180213 2.822777 2.844837 3.370393 4.738881 5.776747 6.931683 5.976183 7.996567 7.189714 8.107553 1.780478 0.000000 3.954246 5.333656 2.180035 1.108380 2.822318 2.186200 3.404568 2.849431 3.669375 4.920850 5.602173 5.824189 6.900136 7.082033 7.539825 2.504945 3.092189 0.000000 4.808445 6.761011 2.193061 1.107539 3.509316 2.192353 3.999330 3.506730 4.577287 5.966283 6.894466 6.659638 8.209380 8.011736 8.694749 2.537998 2.500362 1.785642 0.000000 5.802762 6.492961 2.190742 3.508676 1.107408 3.971839 2.188478 3.490566 4.568238 5.034030 5.981321 5.060942 6.738090 5.950620 6.722699 2.536602 2.504915 3.834156 4.356284 0.000000 4.691420 5.125414 2.178803 2.820701 1.108599 3.379037 2.182766 2.832705 3.658131 4.236706 4.920668 4.742723 5.849824 5.711856 6.191789 2.507060 3.093114 2.645290 3.835532 1.782232 0.000000 2.565340 5.041244 3.505810 2.185403 3.991111 1.110790 3.530205 2.221310 2.734163 4.216750 5.148168 5.045176 6.520714 6.436983 7.064526 4.349757 3.814676 2.516262 2.496812 5.035057 4.232706 0.000000 3.710160 6.045967 2.809988 2.174366 3.371744 1.111881 2.824269 2.152095 3.232352 4.534673 5.774290 4.897559 6.991820 6.288240 7.209093 3.819099 2.627111 3.089578 2.486054 4.194019 4.054830 1.764675 0.000000 4.511564 5.865856 2.850643 3.431221 2.177248 2.858576 1.112245 2.169552 3.240520 3.783473 5.112667 3.536435 5.945248 4.673908 5.765891 3.852900 2.676634 4.104285 4.255821 2.473020 3.086841 3.880260 2.686453 0.000000 4.107038 4.606032 3.514035 3.985502 2.185093 3.500155 1.102137 2.177741 2.678778 2.681698 3.768449 2.545116 4.458314 3.508911 4.353259 4.354134 3.847311 4.208694 5.033563 2.519135 2.481344 4.374563 3.838097 1.780935 0.000000 3.868030 4.623669 5.331675 5.391007 4.351640 4.252045 2.832140 2.936983 2.698076 2.164472 3.443817 1.095679 3.902518 2.171599 3.428271 6.347095 5.399239 5.741214 6.301543 4.737698 4.735357 4.796625 4.305057 2.825363 2.380611 0.000000 0.990275 3.577938 4.755660 3.549782 4.757586 2.460718 4.017160 2.502693 2.003111 3.270194 3.871288 4.385185 5.269559 5.654676 6.014834 5.592212 5.241941 3.436687 4.085875 5.822212 4.714656 1.770385 3.223179 4.593472 4.489189 4.478708 0.000000 4.998619 2.665717 8.250605 7.972460 7.070512 7.214488 6.202368 5.869712 4.728567 3.459706 2.179789 3.904771 1.097527 3.442191 2.173901 8.940500 8.906772 7.569245 8.984513 7.584090 6.570498 7.311893 7.931374 6.971325 5.426665 4.999864 5.946505 0.000000 5.715877 5.346945 7.441119 7.665566 6.178922 6.657348 4.877147 5.219355 4.693451 3.464072 3.953661 2.178633 3.442945 1.094558 2.187987 8.341787 7.581343 7.856077 8.654335 6.304481 6.348940 7.169574 6.795796 4.955486 3.998238 2.505107 6.535590 4.350061 0.000000 6.133226 4.608965 8.663834 8.711068 7.318461 7.827233 6.241081 6.332707 5.432054 3.946821 3.455028 3.431840 2.167608 2.183923 1.096270 9.445282 9.083522 8.583667 9.761770 7.558849 7.103343 8.160523 8.270935 6.699449 5.272578 4.340854 7.092243 2.494524 2.527020 0.000000 2.014175 1.020928 6.106860 5.262094 5.511436 4.538154 4.826278 3.751342 2.592573 2.654319 2.073779 4.047951 3.335452 4.819362 4.525005 6.793224 6.853234 4.731942 6.074592 6.442608 5.016793 4.255189 5.456717 5.716029 4.706427 4.758826 2.705767 3.652103 5.896520 5.470045 0.000000 3.680970 1.016631 7.395084 6.755463 6.549486 6.135470 5.906978 5.135192 3.954953 3.381204 2.088948 4.544113 2.630328 4.822747 4.030786 8.003797 8.194305 6.146803 7.642854 7.329485 5.909071 5.971121 7.044817 6.838182 5.492626 5.499236 4.454116 2.414137 5.901424 4.728468 1.758520 0.000000 1.1242175 0.3590831 0.3121439 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7204 LenP2D= 24137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.55D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.377427490841 -634.460220955920 -0.082793465079 -634.662893844508 -0.202672888588 -634.658282444323 0.004611400185 -634.694579035443 -0.036296591120 -634.696304779820 -0.001725744376 -634.696354009116 -0.000049229297 -634.696362621443 -0.000008612327 -634.696584398980 -0.000221777537 -634.696583502167 0.000000896813 -634.696585056098 -0.000001553930 -634.696585085800 -0.000000029702 -634.696585105781 -0.000000019981 -634.696585106170 -0.000000000389 -634.696585106193 -0.000000000023 -634.696585106237 -0.000000000044 -634.696585106 16 6.319494119294e+02 -3.446530053893e+03 1.195255966441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.74427505e-01 -1.42418976e-01 3.76835558e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002692391 -0.020247495 0.021461338 0.000779424 -0.006774243 -0.006246688 0.004361039 0.004395355 0.000853119 0.008149986 -0.001461267 0.004488742 0.001770473 0.007054175 -0.002727172 -0.000020776 -0.006251606 0.000424483 -0.009060083 0.005412586 -0.005571927 0.003932170 0.003385249 -0.008215723 -0.008939612 0.002963136 0.001718105 0.003470693 0.003290317 -0.003347992 0.003459673 0.003783164 0.014289672 0.002342462 -0.000848887 -0.005478787 0.002950418 -0.000822904 0.004372387 -0.004836657 0.000180613 -0.010576474 -0.010731653 0.002998336 -0.003918376 0.001104926 0.000563352 0.000614556 -0.000398413 -0.001751348 -0.001812448 -0.001363507 0.000821790 0.000024956 0.001770360 -0.001029594 -0.000101045 0.000243527 0.001000751 -0.001497572 -0.000133357 -0.001028303 0.000987629 0.005847023 -0.000503418 -0.001381806 0.002072061 -0.000183888 0.000147587 0.002794176 0.001036277 -0.002275566 0.002311068 -0.002843433 0.000724757 0.002280394 -0.001577827 -0.001463915 -0.005283809 0.001515743 -0.000199946 -0.002932223 0.002648366 0.005862345 -0.002386617 -0.000204262 -0.005739571 -0.003993929 0.001400161 -0.000454175 0.006236088 -0.002929172 -0.002027954 -0.008487715 0.006008277 0.007067461 0.021461338 0.005173080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -634.704452067285 -634.704479140037 -0.000027072752 -634.704478437763 0.000000702274 -634.704479423286 -0.000000985523 -634.704479453776 -0.000000030490 -634.704479460524 -0.000000006748 -634.704479461331 -0.000000000807 -634.704479461382 -0.000000000050 -634.704479461381 0.000000000000 -634.704479461 9 6.313557742605e+02 -3.425024258535e+03 1.184895838699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782058 -13.987543 -9.951124 -9.939657 -9.906274 -9.899836 -9.897668 -9.895312 -9.893610 -9.891878 -9.889944 -9.888875 -9.888242 -9.887139 -9.882693 -0.953419 -0.826513 -0.757468 -0.746462 -0.697710 -0.670954 -0.661505 -0.646650 -0.601500 -0.551629 -0.549809 -0.530612 -0.512924 -0.494266 -0.465122 -0.458093 -0.441945 -0.421517 -0.399099 -0.392288 -0.380577 -0.377621 -0.371039 -0.364223 -0.353557 -0.338780 -0.334341 -0.326258 -0.313287 -0.310244 -0.298743 -0.295181 -0.291882 -0.280764 -0.271547 -0.263766 -0.255525 -0.216152 -0.178167 -0.157172 -0.039413 -0.008587 0.019182 0.035272 0.084671 0.099075 0.101684 0.104064 0.111449 0.116672 0.119848 0.129994 0.139298 0.145913 0.150816 0.155916 0.161010 0.170949 0.178099 0.181449 0.185282 0.190081 0.194634 0.209246 0.215274 0.220366 0.224191 0.227659 0.240442 0.243553 0.248413 0.265516 0.272618 0.275977 0.287393 0.294291 0.297871 0.304600 0.311992 0.327021 0.336303 0.353959 0.356118 0.367109 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85946 0.94346 0.91362 1.11711 1.18217 1.15055 0.33210 0.42845 0.41505 1.15906 0.83134 0.81445 0.76728 1.05501 1.15235 0.94217 0.30699 0.47127 0.18069 1.17431 0.81427 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0.91275 0.15150 0.22207 -0.02685 0.51497 0.27491 0.51300 0.29966 0.51301 0.28272 0.51529 0.28358 0.51512 0.28146 0.51276 0.28016 0.51990 0.30859 0.50940 0.27199 0.51148 0.29707 0.51407 0.23365 0.51775 0.23611 0.48375 0.18144 0.51566 0.27374 0.51656 0.25914 0.51679 0.26366 0.48124 0.16642 0.49876 0.21152 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.474286 -0.680600 -0.392130 -0.377363 -0.402624 -0.549654 -0.552626 0.326523 -0.020752 0.226336 0.265385 -0.366931 -0.413538 -0.297030 -0.215403 0.210118 0.187342 0.204278 0.201127 0.203423 0.207083 0.171507 0.218606 0.191457 0.252288 0.246136 0.334813 0.210600 0.224306 0.219546 0.352347 0.289718 0.00000 8.31158941e-01 1.00473402e-02 4.42825185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1126 0.0255 1.1255 2.3939 -82.3951 -93.3790 -79.5026 -6.1708 -2.2570 -0.7631 2.6971 -8.2867 5.5896 -6.1708 -2.2570 -0.7631 -33.7474 -22.0770 16.2422 8.2602 4.8145 8.9950 -26.0336 -9.1888 -1.2588 -8.1700 -3501.7429 -565.6912 -739.5990 -75.2621 123.3258 10.6021 104.3462 92.0976 108.4171 -696.9614 -675.9079 -239.3339 41.6823 58.6097 -18.8919 0 -634.7044795 6.838E-9 5.246E-5 2.0052307,-6.1609925,4.1557618,-4.58781,-1.6780182,-0.567341 C01 [X(C13H17N1O1)] 0.8311589 0.0100473 0.4428252 @ 0.000082512 0.000071231 -0.000083453 0.000005374 0.000104382 -0.000046704 -0.000010374 0.000026100 -0.000014668 -0.000008238 -0.000008534 0.000029608 0.000023684 0.000028121 0.000012425 0.000042241 -0.000030063 0.000072319 -0.000076577 0.000043177 -0.000060330 -0.000046837 0.000060752 -0.000125757 0.000065058 -0.000183574 0.000297370 -0.000065134 0.000065211 -0.000065231 0.000042598 -0.000007907 0.000013541 -0.000057655 -0.000007011 -0.000033651 -0.000028172 -0.000016924 -0.000045583 0.000082666 -0.000010661 -0.000023555 -0.000041906 -0.000020301 0.000079390 -0.000005929 0.000011987 -0.000005991 -0.000011821 -0.000023610 -0.000021666 -0.000000681 0.000023098 -0.000006326 0.000011975 0.000007078 -0.000010258 0.000006952 -0.000007882 -0.000028568 -0.000005069 -0.000011624 -0.000006602 -0.000032888 -0.000017569 -0.000013167 0.000008921 0.000013029 -0.000006805 0.000025589 -0.000017150 -0.000001162 0.000027423 -0.000033664 0.000001665 0.000023591 -0.000030943 0.000011082 -0.000022338 0.000043484 -0.000007106 0.000002598 0.000023138 0.000028844 -0.000013665 -0.000026013 -0.000003107 -0.000010203 -0.000005921 -0.000004698 0.000026304 -0.000059517 0.000023801 -0.000039998 -0.000001921 0.000044342 186.14519999999993 AuxInfo=1/0/N:3,4,5,14,15,6,7,12,13,8,10,11,9,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32ONCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s8;s9;s2s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000278346 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:3,4,5,14,15,6,7,12,13,8,10,11,9,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32ONCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s8;s9;s2s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25915.inp" -scrdir="/scratch/" chk=000278346-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 000278346 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000081 0.071802 0.025434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004416e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.0682007470 184 428 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:3,4,5,14,15,6,7,12,13,8,10,11,9,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32ONCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s8;s9;s2s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.763556 0.000000 5.101371 6.496411 0.000000 4.106681 5.855978 1.545551 0.000000 4.796812 5.675606 1.544641 2.544963 0.000000 2.969038 5.160066 2.549414 1.554435 2.968129 0.000000 3.872992 4.954942 2.568819 2.997145 1.556295 2.545107 0.000000 2.454542 4.130688 2.975834 2.556159 2.539910 1.526725 1.523092 0.000000 1.439318 2.938529 4.264549 3.667518 3.658262 2.554166 2.551040 1.372945 0.000000 2.410518 2.466912 5.309737 4.984226 4.339175 3.965812 3.122989 2.564669 1.486227 0.000000 2.929692 1.393507 6.313132 5.909131 5.294691 5.053279 4.320667 3.749365 2.554444 1.440022 0.000000 3.601579 3.742107 5.715975 5.679899 4.613062 4.608515 3.210555 3.159222 2.515428 1.419603 2.457682 0.000000 4.306953 2.443080 7.415717 7.187109 6.228003 6.348430 5.238502 4.948147 3.843926 2.468349 1.426621 2.807292 0.000000 4.788823 4.252657 6.919897 7.000817 5.671114 6.001286 4.382341 4.524270 3.825137 2.476900 2.859329 1.409898 2.448244 0.000000 5.065679 3.734171 7.676768 7.654810 6.387832 6.744448 5.264308 5.259618 4.335932 2.850605 2.467978 2.433707 1.406684 1.416106 0.000000 5.975543 7.170809 1.107182 2.189611 2.192045 3.513583 3.530093 3.988024 5.205472 6.212579 7.095151 6.669123 8.174451 7.812533 8.488665 0.000000 5.612713 7.250475 1.110283 2.178598 2.180212 2.822777 2.844837 3.370393 4.738880 5.776747 6.931682 5.976182 7.996567 7.189714 8.107552 1.780477 0.000000 3.954245 5.333655 2.180035 1.108380 2.822319 2.186199 3.404568 2.849430 3.669375 4.920850 5.602173 5.824188 6.900136 7.082033 7.539824 2.504945 3.092189 0.000000 4.808445 6.761011 2.193061 1.107539 3.509316 2.192353 3.999330 3.506730 4.577288 5.966283 6.894466 6.659637 8.209380 8.011736 8.694749 2.537997 2.500362 1.785642 0.000000 5.802761 6.492961 2.190742 3.508675 1.107407 3.971839 2.188478 3.490566 4.568238 5.034030 5.981320 5.060941 6.738090 5.950620 6.722698 2.536602 2.504915 3.834156 4.356284 0.000000 4.691419 5.125414 2.178804 2.820700 1.108600 3.379036 2.182766 2.832705 3.658131 4.236705 4.920667 4.742722 5.849824 5.711855 6.191788 2.507060 3.093114 2.645290 3.835532 1.782233 0.000000 2.565340 5.041245 3.505810 2.185402 3.991110 1.110789 3.530205 2.221310 2.734164 4.216750 5.148168 5.045176 6.520714 6.436983 7.064526 4.349756 3.814675 2.516262 2.496812 5.035056 4.232705 0.000000 3.710160 6.045967 2.809989 2.174366 3.371744 1.111881 2.824269 2.152095 3.232352 4.534673 5.774290 4.897558 6.991820 6.288240 7.209092 3.819099 2.627111 3.089578 2.486054 4.194019 4.054830 1.764674 0.000000 4.511563 5.865856 2.850643 3.431221 2.177247 2.858576 1.112245 2.169552 3.240520 3.783473 5.112666 3.536435 5.945248 4.673907 5.765890 3.852900 2.676634 4.104285 4.255821 2.473020 3.086841 3.880259 2.686453 0.000000 4.107037 4.606032 3.514035 3.985501 2.185093 3.500155 1.102137 2.177741 2.678778 2.681698 3.768449 2.545116 4.458314 3.508911 4.353259 4.354133 3.847310 4.208693 5.033562 2.519134 2.481343 4.374562 3.838096 1.780935 0.000000 3.868030 4.623668 5.331675 5.391006 4.351639 4.252045 2.832140 2.936983 2.698075 2.164472 3.443817 1.095679 3.902519 2.171599 3.428271 6.347094 5.399238 5.741214 6.301543 4.737697 4.735356 4.796625 4.305057 2.825362 2.380610 0.000000 0.990275 3.577939 4.755660 3.549782 4.757587 2.460718 4.017160 2.502693 2.003112 3.270194 3.871288 4.385185 5.269559 5.654677 6.014834 5.592212 5.241941 3.436687 4.085876 5.822212 4.714656 1.770385 3.223178 4.593471 4.489189 4.478708 0.000000 4.998619 2.665717 8.250606 7.972460 7.070512 7.214489 6.202368 5.869712 4.728567 3.459706 2.179790 3.904771 1.097528 3.442191 2.173902 8.940500 8.906772 7.569245 8.984514 7.584091 6.570498 7.311893 7.931374 6.971325 5.426665 4.999865 5.946505 0.000000 5.715877 5.346945 7.441119 7.665565 6.178922 6.657348 4.877147 5.219355 4.693451 3.464072 3.953661 2.178633 3.442945 1.094558 2.187987 8.341787 7.581342 7.856077 8.654335 6.304480 6.348940 7.169574 6.795796 4.955485 3.998238 2.505107 6.535590 4.350062 0.000000 6.133227 4.608965 8.663835 8.711068 7.318462 7.827233 6.241082 6.332707 5.432055 3.946821 3.455028 3.431840 2.167609 2.183923 1.096270 9.445282 9.083522 8.583667 9.761770 7.558849 7.103344 8.160524 8.270936 6.699449 5.272578 4.340854 7.092243 2.494525 2.527020 0.000000 2.014176 1.020928 6.106861 5.262094 5.511437 4.538154 4.826278 3.751342 2.592574 2.654319 2.073780 4.047951 3.335452 4.819362 4.525005 6.793224 6.853234 4.731942 6.074593 6.442608 5.016793 4.255190 5.456717 5.716029 4.706427 4.758827 2.705768 3.652103 5.896520 5.470045 0.000000 3.680969 1.016630 7.395083 6.755462 6.549485 6.135469 5.906977 5.135192 3.954953 3.381204 2.088948 4.544112 2.630328 4.822747 4.030786 8.003796 8.194304 6.146802 7.642853 7.329485 5.909071 5.971121 7.044816 6.838181 5.492625 5.499235 4.454115 2.414137 5.901424 4.728469 1.758519 0.000000 C13H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:3,4,5,14,15,6,7,12,13,8,10,11,9,2,1/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32ONCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s8;s9;s2s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s1;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1242177 0.3590831 0.3121439 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= 7750 NPrTT= 39147 LenC2= 7204 LenP2D= 24137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.55D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.401473240929 -634.477981007860 -0.076507766931 -634.666451722747 -0.188470714887 -634.666424359452 0.000027363295 -634.703151310861 -0.036726951409 -634.704326161200 -0.001174850339 -634.704368675586 -0.000042514387 -634.704377364262 -0.000008688676 -634.704396557308 -0.000019193046 -634.704395499027 0.000001058281 -634.704397159973 -0.000001660946 -634.704397165238 -0.000000005265 -634.704397181124 -0.000000015886 -634.704397181548 -0.000000000423 -634.704397181596 -0.000000000048 -634.704397181596 -0.000000000001 -634.704397182 16 6.313561660973e+02 -3.425024864888e+03 1.184896100863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023811. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 4.02D+02 1.33D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 9.07D+01 1.81D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 3.27D-01 6.05D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 9.45D-05 8.59D-04. 52 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 1.28D-08 1.01D-05. 3 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 7.88D-13 1.30D-07. 2 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 4.58D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.963 -7.170 149.625 13.200 14.191 107.077 348.860 -7.395 299.550 39.516 50.940 193.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1835.800S 2018-03-25T14:34:35.000+02:00 -18.78206 -13.98755 -9.95112 -9.93966 -9.90626 -9.89982 -9.89766 -9.89530 -9.89361 -9.89187 -9.88994 -9.88887 -9.88824 -9.88713 -9.88269 -0.95342 -0.82652 -0.75746 -0.74646 -0.69771 -0.67095 -0.66150 -0.64665 -0.60150 -0.55163 -0.54980 -0.53061 -0.51292 -0.49426 -0.46512 -0.45809 -0.44193 -0.42151 -0.39909 -0.39228 -0.38057 -0.37762 -0.37104 -0.36422 -0.35356 -0.33877 -0.33434 -0.32625 -0.31329 -0.31024 -0.29874 -0.29518 -0.29188 -0.28076 -0.27155 -0.26376 -0.25552 -0.21615 -0.17817 -0.15717 -0.03941 -0.00858 0.01918 0.03527 0.08467 0.09909 0.10170 0.10408 0.11145 0.11668 0.11985 0.13001 0.13930 0.14591 0.15080 0.15593 0.16101 0.17096 0.17810 0.18146 0.18529 0.19009 0.19465 0.20926 0.21530 0.22037 0.22421 0.22766 0.24044 0.24354 0.24844 0.26557 0.27262 0.27597 0.28742 0.29431 0.29793 0.30461 0.31206 0.32701 0.33632 0.35397 0.35611 0.36704 0.38067 0.38150 0.38651 0.39246 0.39406 0.40658 0.41609 0.41948 0.42399 0.43103 0.43985 0.44274 0.45320 0.45964 0.47128 0.47817 0.48820 0.49095 0.52294 0.54098 0.54355 0.55598 0.57841 0.58691 0.59395 0.60905 0.63838 0.64965 0.66191 0.67361 0.70911 0.71137 0.72093 0.73471 0.74738 0.83413 0.84474 0.85397 0.87698 0.90362 0.92168 0.94489 0.95231 0.96836 0.97799 0.98277 1.00393 1.02594 1.03269 1.04364 1.06446 1.10298 1.11048 1.12642 1.14160 1.14992 1.15565 1.17255 1.20522 1.21198 1.21865 1.23816 1.28042 1.29773 1.32483 1.38407 1.43881 1.47474 1.50073 1.69995 22.32429 22.49160 22.54104 22.59525 22.60093 22.61641 22.63343 22.66478 22.68731 22.70165 22.70710 22.77152 22.79724 31.52056 41.52082 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.474293 -0.680527 -0.392081 -0.377501 -0.402600 -0.549610 -0.552742 0.326753 -0.020754 0.226578 0.265172 -0.367082 -0.413490 -0.297009 -0.215448 0.210112 0.187338 0.204290 0.201128 0.203405 0.207075 0.171475 0.218574 0.191478 0.252306 0.246138 0.334810 0.210580 0.224280 0.219574 0.352353 0.289717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.139483 -0.038457 0.005368 0.027916 0.007881 -0.159560 -0.108957 0.326753 -0.020754 0.226578 0.265172 -0.120944 -0.202910 -0.072729 0.004126 0.00000 -7.75176014e-01 4.64455961e-01 2.64520963e-01 2.07963042e+02 -7.17029491e+00 1.49625276e+02 1.32001473e+01 1.41909310e+01 1.07077430e+02 -15.0488 -4.7020 -0.0007 -0.0005 0.0004 7.3993 40.0937 65.0681 82.9260 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 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|A|A|A|A|A|A|A|A|A 40.0770 64.9715 82.8927 92.7589 171.3720 190.9772 223.0909 263.2108 299.7960 319.2448 359.7183 388.1174 398.8068 415.3370 419.3935 428.5578 443.7276 500.6806 515.7762 531.9733 571.2247 585.6757 606.4295 654.7842 677.5010 750.1954 754.1011 781.2271 787.0482 830.2851 843.8434 847.8042 867.5450 903.2691 922.2806 943.4084 967.0359 971.4469 1007.7228 1030.8342 1049.0237 1056.5951 1088.9392 1095.0766 1105.3896 1129.9955 1139.0968 1168.5784 1173.3555 1220.5106 1235.7717 1248.3237 1264.6622 1282.2599 1305.0024 1309.2441 1320.2827 1327.5776 1338.1238 1341.2710 1353.3452 1389.6349 1453.5714 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