Gaussian 09 GINC-KIMIK2065 CBGUSER 000129131 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,15,8,9,6,14,11,10,12,5,13,7,4,3,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1NCC3CC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s5;s7;s1s2s6;s3s10;s11s13;s10;s11;s14;s6;s6;s8;s8;s8;s9;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24581.inp" -scrdir="/scratch/" chk=000129131.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129131 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 13 14 15 15 15 16 16 16 17 17 17 7 12 12 13 35 36 5 6 8 9 7 10 12 18 19 11 20 21 22 23 24 25 13 15 14 16 14 17 26 27 28 29 30 31 32 33 34 1.411 1.3869 1.2264 1.4166 1.0102 1.0109 1.5175 1.5389 1.5409 1.5429 1.3999 1.4023 1.5061 1.0981 1.0974 1.3964 1.0963 1.0952 1.0962 1.0911 1.0955 1.0996 1.3989 1.4972 1.3909 1.4951 1.3935 1.4968 1.0914 1.0942 1.0927 1.0941 1.0954 1.0957 1.0961 1.0954 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 13 13 35 5 5 5 6 6 8 4 4 7 4 4 4 12 12 18 1 1 5 4 4 4 20 20 21 4 4 4 23 23 24 5 5 13 7 7 14 1 1 2 3 3 10 11 11 13 10 10 10 26 26 27 11 11 11 29 29 30 14 14 14 32 32 33 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 35 36 36 6 8 9 8 9 9 7 10 10 12 18 19 18 19 19 5 11 11 20 21 22 21 22 22 23 24 25 24 25 25 13 15 15 14 16 16 2 6 6 10 14 14 13 17 17 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 121.4943 120.5163 119.9343 116.8422 108.0109 109.1853 113.1409 110.5874 107.3459 108.5631 119.1698 123.2834 117.5255 113.2853 111.2541 110.1073 106.9347 107.7296 107.2686 121.7034 116.11 122.1457 111.9041 112.0683 110.8831 106.7647 107.473 107.4889 115.2199 112.5281 109.1229 110.9735 102.7596 105.2785 120.8573 122.6873 116.3935 119.3082 120.3016 120.3898 121.8976 114.9802 122.9832 120.1658 119.4858 120.3466 119.8079 119.8815 120.3093 111.0897 113.9501 111.9122 100.1341 112.6398 106.5357 113.5593 110.3917 110.6332 106.4563 105.8031 109.8033 110.4205 109.952 114.8296 109.1007 105.0429 107.2562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 12 12 7 7 35 35 36 36 6 6 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 10 10 4 4 7 7 4 4 18 18 19 19 1 1 5 5 5 5 15 15 5 5 5 13 13 13 7 7 16 16 7 7 7 14 14 14 3 3 10 10 11 11 11 13 13 13 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 7 7 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 5 11 2 6 10 14 10 14 7 10 7 10 7 10 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 11 1 11 13 15 13 15 1 2 1 2 1 2 14 16 14 16 3 14 3 14 26 27 28 26 27 28 13 17 13 17 29 30 31 29 30 31 11 17 11 17 32 33 34 32 33 34 13.2682 -169.0111 -173.7201 10.4454 -25.6161 154.8757 173.6099 -5.8983 -30.0751 151.6448 90.2314 -88.0487 -148.7532 32.9667 52.0516 -68.4557 172.7554 -67.3716 172.1211 53.3321 174.3606 53.8533 -64.9356 -58.2453 61.6535 -178.2305 60.467 -179.6342 -59.5182 177.9896 -62.1115 58.0045 -87.2085 41.3779 157.8499 153.7291 -77.6845 38.7875 34.1583 162.7447 -80.7833 -1.5714 -179.1541 176.8073 -0.7754 179.3705 2.3375 1.064 -175.9691 -44.0983 140.1178 78.8292 -96.9547 -166.1387 18.0774 -177.7443 2.0549 -0.0345 179.7647 179.938 -0.558 -2.8495 176.6545 43.6165 155.8051 -83.241 -133.5402 -21.3517 99.6023 0.5735 -179.835 -179.2255 0.3659 -4.9121 114.5467 -123.705 174.8849 -65.6563 56.092 179.2237 -0.366 -0.2836 -179.8733 129.5094 -110.0515 10.9926 -50.9013 69.5378 -169.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9224 LenP2D= 30600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.20D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00235 0.00265 0.00469 0.00688 0.00824 0.01063 0.01215 0.01422 0.01570 0.01590 0.01630 0.01679 0.01885 0.02012 0.02151 0.02240 0.02380 0.02997 0.04133 0.04888 0.05205 0.05411 0.05437 0.05463 0.05609 0.05837 0.06788 0.07089 0.07156 0.07227 0.07254 0.07362 0.07647 0.09618 0.10543 0.13776 0.15000 0.15929 0.15943 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16006 0.16047 0.16056 0.16110 0.16138 0.16320 0.16874 0.21878 0.24620 0.24731 0.24900 0.24951 0.25004 0.25030 0.26227 0.27716 0.28199 0.28518 0.29161 0.30856 0.32410 0.32773 0.33149 0.33497 0.33748 0.33936 0.33975 0.34030 0.34096 0.34118 0.34138 0.34163 0.34186 0.34195 0.34220 0.34254 0.34368 0.34493 0.34651 0.34743 0.34931 0.38971 0.40789 0.42467 0.43128 0.44715 0.45543 0.45821 0.45961 0.46571 0.49228 0.49630 0.57398 0.91424 RFO step: Lambda=-1.98417398D-07. 1 2 0.00106882 0.00000091 0.00000149 0.00000122 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 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D87 D88 D89 2.72315 2.65438 2.35345 2.65280 1.91570 1.91658 2.93438 2.95529 2.94186 2.94401 2.68883 2.69260 2.85506 2.09671 2.08338 2.67762 2.08833 2.08737 2.09132 2.07849 2.08842 2.09087 2.70899 2.87845 2.67653 2.87290 2.70068 2.87022 2.07518 2.09253 2.09546 2.07678 2.09137 2.09015 2.09644 2.09770 2.07788 2.11356 2.11691 2.10067 2.05927 1.88112 1.92624 1.99632 1.90818 1.81987 1.92722 2.05048 2.18312 2.04946 1.99028 1.89475 1.92851 1.87976 1.88324 1.88407 2.12428 1.99117 2.16401 1.94312 1.93812 1.92958 1.87714 1.88660 1.88711 1.97722 1.93779 1.90622 1.88930 1.86510 1.88474 2.08036 2.15826 2.04322 2.06001 2.09872 2.12441 2.07722 1.98975 2.21607 2.09066 2.07031 2.12214 2.08323 2.12472 2.07497 1.95586 1.91845 1.97695 1.85019 1.87650 1.87995 1.93227 1.94305 1.94263 1.88604 1.88461 1.87267 1.94310 1.95054 1.95506 1.87407 1.86947 1.86689 0.40067 -2.83007 -3.06465 0.09408 -0.17254 2.98171 3.09221 -0.03673 -0.46675 2.69198 1.61595 -1.50850 -2.48154 0.67719 0.94019 -1.15531 3.06488 -1.15397 3.03372 0.97072 3.06825 0.97276 -1.09024 -1.02354 1.06759 -3.12089 1.04268 3.13381 -1.05467 3.03523 -1.15683 0.93788 -1.38263 0.74756 2.82400 2.85039 -1.30260 0.77384 0.80254 2.93274 -1.27401 -0.17070 3.06908 2.95509 -0.08831 -3.03193 0.16720 0.12680 -2.95726 -0.77604 2.38431 1.32785 -1.79498 -2.92553 0.23482 -3.05866 0.09309 -0.00854 -3.13997 3.07903 -0.07560 -0.11634 3.01222 0.40476 2.45734 -1.72205 -2.68043 -0.62784 1.47595 0.06430 -3.10243 -3.08761 0.02884 -0.04245 2.05596 -2.13877 3.10968 -1.07509 1.01336 3.10550 -0.01167 -0.02320 -3.14037 2.15615 -2.03141 0.06331 -1.01047 1.08516 -3.10331 0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00008 0.00003 0.00001 -0.00004 -0.00011 -0.00001 -0.00007 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00002 -0.00006 -0.00009 -0.00002 -0.00010 -0.00002 -0.00004 -0.00003 0.00001 -0.00006 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 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0.00074 0.00044 0.00052 -0.00131 -0.00136 -0.00141 -0.00139 -0.00144 -0.00149 2.72324 2.65425 2.35347 2.65274 1.91566 1.91655 2.93411 2.95536 2.94194 2.94391 2.68855 2.69252 2.85485 2.09675 2.08334 2.67766 2.08827 2.08732 2.09124 2.07839 2.08847 2.09066 2.70881 2.87839 2.67631 2.87286 2.70061 2.87014 2.07520 2.09233 2.09549 2.07667 2.09131 2.09014 2.09637 2.09766 2.07786 2.11355 2.11705 2.10091 2.05933 1.88123 1.92633 1.99634 1.90811 1.81967 1.92725 2.05068 2.18287 2.04952 1.99044 1.89472 1.92855 1.87954 1.88342 1.88392 2.12432 1.99116 2.16397 1.94289 1.93824 1.92953 1.87716 1.88671 1.88714 1.97747 1.93752 1.90608 1.88908 1.86527 1.88496 2.08036 2.15816 2.04329 2.05996 2.09881 2.12437 2.07729 1.98977 2.21598 2.09084 2.07023 2.12205 2.08333 2.12464 2.07495 1.95578 1.91869 1.97690 1.85013 1.87640 1.88000 1.93232 1.94307 1.94240 1.88620 1.88469 1.87259 1.94309 1.95050 1.95514 1.87406 1.86951 1.86684 0.40014 -2.83070 -3.06434 0.09475 -0.16945 2.98459 3.09092 -0.03823 -0.46596 2.69260 1.61679 -1.50785 -2.48059 0.67796 0.93955 -1.15574 3.06462 -1.15474 3.03316 0.97034 3.06759 0.97230 -1.09052 -1.02331 1.06778 -3.12062 1.04306 3.13414 -1.05425 3.03535 -1.15675 0.93804 -1.38275 0.74715 2.82360 2.85026 -1.30303 0.77343 0.80257 2.93247 -1.27426 -0.17096 3.06893 2.95500 -0.08830 -3.03147 0.16810 0.12708 -2.95654 -0.77611 2.38464 1.32769 -1.79475 -2.92589 0.23485 -3.05864 0.09272 -0.00861 -3.14044 3.07831 -0.07610 -0.11747 3.01130 0.40558 2.45820 -1.72100 -2.67918 -0.62656 1.47743 0.06415 -3.10267 -3.08736 0.02901 -0.04010 2.05856 -2.13641 3.11162 -1.07290 1.01532 3.10616 -0.01093 -0.02276 -3.13985 2.15483 -2.03277 0.06189 -1.01186 1.08372 -3.10481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000021 0.005294 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.264769e-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 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 13 14 15 15 15 16 16 16 17 17 17 7 12 12 13 35 36 5 6 8 9 7 10 12 18 19 11 20 21 22 23 24 25 13 15 14 16 14 17 26 27 28 29 30 31 32 33 34 1.441 1.4046 1.2454 1.4038 1.0137 1.0142 1.5528 1.5639 1.5568 1.5579 1.4229 1.4249 1.5108 1.1095 1.1025 1.4169 1.1051 1.1046 1.1067 1.0999 1.1051 1.1064 1.4335 1.5232 1.4164 1.5203 1.4291 1.5189 1.0981 1.1073 1.1089 1.099 1.1067 1.1061 1.1094 1.1101 1.0996 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 13 13 35 5 5 5 6 6 8 4 4 7 4 4 4 12 12 18 1 1 5 4 4 4 20 20 21 4 4 4 23 23 24 5 5 13 7 7 14 1 1 2 3 3 10 11 11 13 10 10 10 26 26 27 11 11 11 29 29 30 14 14 14 32 32 33 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 35 36 36 6 8 9 8 9 9 7 10 10 12 18 19 18 19 19 5 11 11 20 21 22 21 22 22 23 24 25 24 25 25 13 15 15 14 16 16 2 6 6 10 14 14 13 17 17 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 121.0978 121.29 120.3596 117.9875 107.78 110.3657 114.3806 109.3305 104.2707 110.4218 117.484 125.0837 117.4254 114.0347 108.5611 110.4956 107.7024 107.9016 107.9493 121.7124 114.0854 123.9888 111.3326 111.0461 110.5567 107.5521 108.0941 108.1237 113.2864 111.027 109.2185 108.2487 106.8624 107.9874 119.1956 123.659 117.068 118.0296 120.248 121.7197 119.0157 114.0045 126.9714 119.786 118.6201 121.5898 119.3601 121.7373 118.8872 112.0626 109.919 113.2707 106.008 107.5155 107.7134 110.711 111.3288 111.3043 108.0624 107.9802 107.296 111.3312 111.7579 112.0167 107.3766 107.1129 106.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 12 12 7 7 35 35 36 36 6 6 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 10 10 4 4 7 7 4 4 18 18 19 19 1 1 5 5 5 5 15 15 5 5 5 13 13 13 7 7 16 16 7 7 7 14 14 14 3 3 10 10 11 11 11 13 13 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 7 7 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 5 11 2 6 10 14 10 14 7 10 7 10 7 10 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 11 1 11 13 15 13 15 1 2 1 2 1 2 14 16 14 16 3 14 3 14 26 27 28 26 27 28 13 17 13 17 29 30 31 29 30 31 11 17 11 17 32 33 34 32 33 22.9568 -162.1512 -175.5913 5.3906 -9.8856 170.8394 177.1706 -2.1045 -26.7428 154.2394 92.5872 -86.4306 -142.1818 38.8004 53.8687 -66.1942 175.6046 -66.1176 173.8195 55.6183 175.7979 55.735 -62.4662 -58.6445 61.1684 -178.8138 59.7411 179.5541 -60.4281 173.9057 -66.2813 53.7365 -79.2191 42.832 161.8031 163.3155 -74.6333 44.3378 45.9823 168.0334 -72.9955 -9.7803 175.8455 169.3142 -5.06 -173.7167 9.5801 7.2649 -169.4382 -44.4637 136.6111 76.0804 -102.8448 -167.6206 13.4542 -175.2481 5.3339 -0.4893 -179.9073 176.4157 -4.3313 -6.6657 172.5872 23.1909 140.7952 -98.6663 -153.5772 -35.9728 84.5656 3.6841 -177.7564 -176.9069 1.6525 -2.4323 117.7979 -122.5425 178.1716 -61.5982 58.0615 177.9321 -0.6687 -1.3293 -179.9301 123.5382 -116.3911 3.6272 -57.8957 62.175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,15,8,9,6,14,11,10,12,5,13,7,4,3,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1NCC3CC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s5;s7;s1s2s6;s3s10;s11s13;s10;s11;s14;s6;s6;s8;s8;s8;s9;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285833 0.000000 5.591979 7.672247 0.000000 2.883947 3.609483 5.010318 0.000000 2.454955 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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AuxInfo=1/0/N:17,16,15,8,9,6,14,11,10,12,5,13,7,4,3,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1NCC3CC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s5;s7;s1s2s6;s3s10;s11s13;s10;s11;s14;s6;s6;s8;s8;s8;s9;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284956 0.000000 5.619965 7.732195 0.000000 2.909390 3.672440 5.091819 0.000000 2.501342 4.174619 3.747307 1.552809 0.000000 2.445866 2.469176 6.188822 1.563875 2.517938 0.000000 1.441029 3.601039 4.187813 2.544618 1.422866 2.770138 0.000000 3.495819 3.900056 5.793852 1.556766 2.552895 2.545780 3.385110 0.000000 4.330503 4.879450 5.394645 1.557905 2.614479 2.464532 3.817567 2.557947 0.000000 3.767735 5.591835 2.454596 2.642890 1.424863 3.850124 2.433596 3.430222 3.143833 0.000000 2.398086 4.673110 3.728308 3.885942 2.507267 4.134768 1.416935 4.677223 5.022094 2.874680 0.000000 1.404639 1.245390 6.537193 2.579335 2.953772 1.510832 2.478004 3.111456 3.861251 4.373662 3.689955 0.000000 4.217586 6.337669 1.403802 3.929634 2.465355 4.906783 2.784079 4.710303 4.498794 1.433534 2.456298 5.151540 0.000000 3.701908 5.967955 2.436199 4.425406 2.878828 5.030503 2.428983 5.231441 5.286353 2.498767 1.416358 4.890511 1.429139 0.000000 5.075270 6.625898 2.831343 3.168713 2.599280 4.628106 3.860463 3.656331 3.083160 1.523212 4.387608 5.437745 2.522391 3.855370 0.000000 2.773544 4.798839 5.000351 5.079409 3.883932 4.968549 2.547388 5.779983 6.311670 4.393622 1.520272 4.124513 3.865981 2.565443 5.904168 0.000000 4.961696 7.234394 2.837018 5.942559 4.396422 6.486616 3.842243 6.720889 6.748041 3.872698 2.564410 6.237293 2.539012 1.518853 5.052506 3.014850 0.000000 2.822374 3.052922 6.120126 2.186648 2.784807 1.109532 2.956724 3.500430 2.625390 3.969426 4.141903 2.129112 4.886143 4.963386 4.808977 4.943733 6.340367 0.000000 3.352418 2.610274 7.156328 2.206472 3.489107 1.102475 3.839300 2.754690 2.711398 4.759012 5.218278 2.126512 5.916914 6.115472 5.317363 5.994475 7.581996 1.788981 0.000000 3.019206 3.402731 6.051456 2.212792 2.804496 2.799858 3.190361 1.105099 3.527305 3.805938 4.405024 2.782341 4.879096 5.140553 4.311727 5.302185 6.571011 3.835795 3.089374 0.000000 4.255494 4.949663 5.400125 2.208779 2.820242 3.519861 3.847651 1.104589 2.866827 3.237992 4.968500 4.109883 4.513784 5.253189 3.097991 6.195997 6.685690 4.360311 3.784734 1.782585 0.000000 4.223602 4.049536 6.803211 2.204124 3.519684 2.794395 4.327740 1.106681 2.758713 4.415772 5.678911 3.499797 5.749512 6.289749 4.468651 6.713970 7.791184 3.774582 2.545864 1.790435 1.790357 0.000000 5.102277 5.769736 5.257775 2.234198 3.069681 3.450688 4.433128 2.744380 1.099892 3.189269 5.542860 4.752962 4.578353 5.591863 2.605815 6.933895 7.012700 3.708359 3.645004 3.810231 2.625470 2.935960 0.000000 4.534137 5.286965 5.092879 2.209962 2.767825 2.829824 3.868685 3.517848 1.105142 3.106351 4.899641 4.204701 4.274597 5.045524 3.163012 6.186488 6.418290 2.538569 3.247622 4.385467 3.806705 3.823439 1.786721 0.000000 4.799174 4.829233 6.498371 2.187714 3.531143 2.539415 4.575088 2.899357 1.106442 4.226420 5.866982 4.016128 5.574955 6.276799 4.145486 7.042879 7.750527 2.729922 2.320868 3.856891 3.386737 2.670449 1.772004 1.789067 0.000000 5.124233 6.370066 3.870476 2.822017 2.766096 4.373283 4.126949 2.947161 2.675046 2.186931 4.915033 5.263833 3.419056 4.629338 1.098136 6.395799 5.927943 4.748855 4.881243 3.733194 2.239884 3.628035 1.978120 3.115037 3.610863 0.000000 5.772136 7.452047 2.521544 4.136337 3.411901 5.615371 4.506324 4.389488 4.160010 2.166935 4.792946 6.284287 2.660649 4.032224 1.107320 6.269223 5.007397 5.845019 6.321978 4.918113 3.651695 5.238511 3.584549 4.263829 5.199415 1.761458 0.000000 5.710561 7.176067 3.118809 3.632620 3.221253 4.970233 4.491053 4.360912 3.090503 2.210061 4.996476 5.968365 3.041695 4.391991 1.108871 6.508736 5.497313 4.947378 5.604666 5.143547 3.901764 5.031854 2.574655 2.877262 4.101439 1.780017 1.789673 0.000000 2.250292 3.945318 5.870628 4.972527 4.053168 4.581252 2.630453 5.589869 6.299687 4.868789 2.168117 3.488353 4.623340 3.467789 6.365748 1.098984 4.098794 4.634881 5.512406 5.006560 6.167782 6.415561 7.021892 6.270920 6.888967 6.703609 6.840105 6.992563 0.000000 3.544904 5.441430 5.260729 5.737136 4.529243 5.523761 3.269475 6.624656 6.816712 4.935447 2.181728 4.781091 4.259045 2.906573 6.443262 1.106707 3.001683 5.285424 6.557847 6.243787 7.059788 7.533678 7.486609 6.523165 7.541487 7.043632 6.828638 6.902997 1.785153 0.000000 3.532614 5.512818 5.197702 5.802673 4.550626 5.834832 3.296222 6.297898 7.095309 4.897254 2.180929 4.919470 4.215206 2.882999 6.344917 1.106060 2.976309 5.928322 6.839966 5.713649 6.599617 7.274699 7.616426 7.045858 7.868956 6.840749 6.539438 7.047398 1.783699 1.782142 0.000000 5.673718 7.906592 2.793582 6.393740 4.880850 6.940374 4.488696 7.327572 6.983436 4.209660 3.318072 6.859100 2.843581 2.182550 5.249104 3.819908 1.109390 6.642641 8.031869 7.311343 7.274903 8.367821 7.229526 6.495834 7.995461 6.230262 5.211902 5.480209 4.885857 3.555321 3.936221 0.000000 5.612257 7.892708 2.847517 6.468286 4.922827 7.174395 4.486878 7.047600 7.295359 4.237271 3.282612 6.909820 2.879687 2.188401 5.230528 3.729252 1.110057 7.150362 8.247544 6.857738 6.865672 8.146510 7.424362 7.065334 8.334187 6.086236 4.954441 5.771596 4.787680 3.883930 3.404563 1.788446 0.000000 4.957657 7.164586 3.926825 6.439493 4.937871 6.760209 4.090409 7.216216 7.371170 4.679289 2.683414 6.294629 3.467885 2.183602 5.980110 2.528297 1.099569 6.594017 7.856407 6.939015 7.305707 8.267145 7.752421 7.048393 8.308949 6.790990 6.008075 6.450155 3.616765 2.314243 2.352806 1.776990 1.775834 0.000000 6.230255 8.218553 1.013745 5.225900 4.083194 6.452784 4.799285 5.888108 5.265847 2.675302 4.561546 6.997767 2.115790 3.362688 2.481494 5.914459 3.840460 6.387338 7.336946 6.301187 5.376254 6.821778 4.953531 4.961359 6.360370 3.531586 2.031195 2.551099 6.727469 6.187840 6.160226 3.691032 3.814258 4.930758 0.000000 6.173205 8.372756 1.014209 5.989485 4.566929 6.992876 4.775138 6.691971 6.360092 3.376072 4.036255 7.210803 2.106769 2.628772 3.840774 5.090318 2.438848 6.880493 8.001129 6.856927 6.319399 7.728289 6.264025 6.011418 7.458857 4.868713 3.441993 4.094246 6.067844 5.229462 5.151194 2.236398 2.265711 3.522933 1.738182 0.000000 0.6659567 0.4126081 0.2731121 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9188 LenP2D= 30374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.65D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.678978450884 -748.687399285529 -0.008420834645 -748.920058253936 -0.232658968407 -748.203939950298 0.716118303638 -749.048894520044 -0.844954569746 -749.105792227123 -0.056897707079 -749.108324462030 -0.002532234907 -749.108434384833 -0.000109922803 -749.108461848401 -0.000027463568 -749.108466410028 -0.000004561627 -749.108539314998 -0.000072904971 -749.108539806864 -0.000000491865 -749.108539638993 0.000000167870 -749.108539897707 -0.000000258714 -749.108539922192 -0.000000024485 -749.108539922612 -0.000000000420 -749.108539922713 -0.000000000101 -749.108539922737 -0.000000000024 -749.108539922714 0.000000000023 -749.108539923 19 7.463902317798e+02 -4.305558022904e+03 1.529963721390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88128327e+00 1.68131808e+00 -4.31892732e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004995720 -0.017214275 0.007357665 -0.018127951 -0.024301865 0.008523901 -0.004126786 -0.005982741 -0.000175658 0.003120787 0.011298278 -0.000928401 0.001160714 0.004284654 -0.002522472 -0.003122175 0.002919288 0.004350537 -0.000080557 0.005061520 -0.002570014 -0.004257938 -0.003356349 0.004884656 -0.020605851 0.003110056 -0.008957781 0.000298322 0.014670682 0.004099400 -0.010534318 -0.012307453 0.002561076 0.004712634 0.020245823 -0.011377427 0.023275482 0.013957130 -0.002787793 0.008622800 -0.016859678 -0.001286847 0.005961929 0.011300685 0.010550962 -0.005830473 -0.010676575 0.002001522 0.006754146 -0.000507821 -0.002870726 0.003859300 0.001919537 -0.006602190 -0.003566191 -0.000002655 0.000054404 -0.000374274 -0.005860999 0.002711365 0.005171984 0.003727502 0.000932324 -0.006501429 0.002901947 -0.000458314 0.006046846 0.000896495 0.002120009 0.005217882 0.000650873 -0.002587885 -0.008399277 -0.002868157 -0.002069867 -0.009891016 0.004236736 -0.003214745 0.010990044 -0.004253338 0.000111535 -0.005063652 0.007312577 -0.002833719 -0.005988703 0.002715587 -0.000544991 0.005720556 -0.004944895 -0.003816373 0.006489085 -0.003766182 0.002090765 0.007356782 0.004751628 -0.003602266 0.007959417 0.000486202 0.006042260 -0.003866107 -0.004239283 0.001251585 -0.000097214 0.003637908 0.000026800 0.002710920 -0.002942841 -0.000463295 0.024301865 0.007465859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.127395359194 -749.127418641455 -0.000023282260 -749.127417831630 0.000000809824 -749.127418834719 -0.000001003089 -749.127418869098 -0.000000034379 -749.127418882871 -0.000000013773 -749.127418883476 -0.000000000605 -749.127418883473 0.000000000003 -749.127418883513 -0.000000000040 -749.127418884 9 7.453547003615e+02 -4.267258338001e+03 1.511462502105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802011 -18.749803 -14.006289 -10.021619 -9.949666 -9.941977 -9.936358 -9.914222 -9.912697 -9.911004 -9.909380 -9.905659 -9.899188 -9.896976 -9.891860 -9.889638 -9.880369 -1.002129 -0.931868 -0.842074 -0.776000 -0.754395 -0.712191 -0.683213 -0.657926 -0.652616 -0.625486 -0.623835 -0.597027 -0.567348 -0.537121 -0.509523 -0.495668 -0.471015 -0.458241 -0.439674 -0.426779 -0.418880 -0.399733 -0.393048 -0.384804 -0.376993 -0.374654 -0.365605 -0.363530 -0.356197 -0.354357 -0.348189 -0.343268 -0.338870 -0.333184 -0.326974 -0.319460 -0.316606 -0.304777 -0.300873 -0.292201 -0.283594 -0.273771 -0.239463 -0.216139 -0.202181 -0.162897 -0.045935 -0.029233 -0.002419 0.045183 0.066073 0.069948 0.086261 0.096086 0.101138 0.104288 0.113195 0.117648 0.120880 0.127151 0.128847 0.132109 0.143363 0.146449 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22.445590 22.574297 22.597893 22.609048 22.623411 22.638213 22.644941 22.646371 22.659078 22.701955 22.721695 22.765533 22.869775 31.501542 41.536540 41.557220 29.114518 29.116847 22.046987 15.956508 15.954431 15.955446 15.960211 15.954389 15.954606 15.954734 15.954363 15.954402 15.955574 15.955753 15.955970 15.956237 15.955548 2.505754 2.753888 1.796236 1.544875 1.479895 1.472766 1.709556 1.391295 1.488544 1.342539 1.512786 1.580754 1.739082 1.482465 1.455373 1.499243 1.614861 1.317936 1.275228 1.342207 1.358222 1.110187 0.968308 1.231122 1.034819 1.905519 1.207082 1.356962 1.275444 1.134256 1.452547 1.133977 1.288621 1.284722 1.279067 1.413692 1.250465 1.411011 1.315454 1.794980 1.540457 1.930263 1.758715 2.391491 1.250370 1.637789 2.091306 1.550152 1.841890 1.385129 1.648037 1.487762 1.431900 1.344015 1.249403 1.307630 1.226294 1.171471 1.015932 1.228659 1.126991 1.146878 1.120554 1.415904 1.065993 1.082302 1.300015 1.197072 1.145192 1.225381 1.417843 1.851986 1.315058 1.264981 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57.393934 57.393787 57.400048 57.391666 80.071024 105.847017 105.841679 7.453547003615D+02 PT3340.200S Thu Jul 6 00:53:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.220880 -0.177099 -0.715302 0.199335 0.282592 -0.599566 -0.099753 -0.733197 -0.774336 0.089293 0.192631 0.115331 0.135891 0.256669 -0.880878 -0.873087 -0.894876 0.261827 0.250320 0.242611 0.220337 0.223053 0.232461 0.224401 0.228506 0.228800 0.238610 0.241032 0.290715 0.229107 0.228922 0.223747 0.237964 0.270393 0.305803 0.318624 0.00000 -9.94198 -9.93636 -9.91422 -9.91270 -9.91100 -9.90938 -9.90566 -9.89919 -9.89698 -9.89186 -9.88964 -9.88037 -1.00213 -0.93187 -0.84207 -0.77600 -0.75439 -0.71219 -0.68321 -0.65793 -0.65262 -0.62549 -0.62384 -0.59703 -0.56735 -0.53712 -0.50952 -0.49567 -0.47101 -0.45824 -0.43967 -0.42678 -0.41888 -0.39973 -0.39305 -0.38480 -0.37699 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85929 0.94875 0.89281 0.98964 1.20605 1.23850 0.14047 0.37724 0.45647 1.13254 0.85914 0.97985 0.84685 1.13960 1.18676 1.04746 0.28966 0.34289 0.36709 1.15903 0.83141 0.80844 0.76859 0.95931 0.97786 1.21809 0.20377 0.20624 0.58425 1.17438 0.81393 0.71977 0.54091 0.84428 0.85483 0.86136 0.03934 0.01624 -0.02596 1.17434 0.81383 0.74291 0.43627 0.89904 0.89306 0.80130 -0.14394 -0.16079 0.24078 1.17425 0.81410 0.72528 0.66741 0.92830 0.85549 0.90525 0.21338 0.10307 0.18246 1.17436 0.81375 0.75503 0.42412 0.79112 0.88252 0.87730 0.00083 0.14355 0.22045 1.17426 0.81425 0.72355 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0.26389 0.50797 0.26464 0.50773 0.26391 0.51282 0.22258 0.49717 0.18427 0.49688 0.17702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.241559 -0.191835 -0.716986 0.160915 0.303203 -0.568992 -0.083045 -0.710409 -0.727140 0.046699 0.185205 0.128742 0.192045 0.187075 -0.853897 -0.848984 -0.885190 0.252937 0.245788 0.243370 0.214738 0.217255 0.221427 0.223567 0.215394 0.233065 0.220572 0.231035 0.288485 0.224272 0.227211 0.227396 0.228360 0.264606 0.318569 0.326105 0.00000 1.97298773e+00 1.81233303e+00 -5.23173819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0148 4.6065 -1.3298 6.9381 -98.8436 -100.1806 -103.6546 -10.5089 2.1829 1.6025 2.0494 0.7123 -2.7617 -10.5089 2.1829 1.6025 101.7175 2.5941 -9.4932 38.3437 49.8165 -16.0678 -12.5415 -8.3994 -6.2687 -6.6522 -3038.3235 -1998.6474 -318.7435 -43.2257 42.7545 42.5191 6.2780 30.0846 -4.1800 -880.8275 -584.4590 -391.3292 4.0797 12.8237 17.1271 0 -749.1274189 7.97E-9 3.815E-5 1.5236553,0.5295832,-2.0532385,-7.8130815,1.6229499,1.1913876 C01 [X(C14H19N1O2)] 1.9729877 1.812333 -0.5231738 @ -0.000043510 -0.000040253 0.000025440 0.000007833 0.000009628 -0.000024497 -0.000003125 -0.000030922 -0.000057682 0.000140259 -0.000000431 -0.000034729 -0.000079056 -0.000098834 0.000013089 -0.000051955 -0.000069575 0.000034249 0.000049840 0.000157295 -0.000008993 -0.000039409 0.000030268 0.000039818 -0.000078981 0.000035030 0.000049569 0.000048499 -0.000027452 -0.000042914 0.000095335 0.000000541 -0.000041491 -0.000000928 0.000064044 -0.000003714 -0.000069915 0.000025991 0.000034813 -0.000072231 0.000014820 0.000007244 0.000065262 -0.000026360 0.000069283 -0.000029132 -0.000017672 -0.000008137 -0.000011977 -0.000000203 0.000001303 -0.000006779 -0.000000489 -0.000007865 0.000014303 0.000001481 -0.000013042 0.000015368 0.000007417 -0.000021678 -0.000011989 -0.000011593 0.000001370 0.000027285 -0.000008721 -0.000005253 -0.000012815 -0.000023369 -0.000036967 0.000026962 -0.000007542 0.000002452 0.000048471 -0.000026538 0.000030791 0.000002220 -0.000006847 0.000025407 -0.000045281 -0.000002303 -0.000041334 -0.000013518 0.000006085 0.000000531 0.000028256 0.000011808 -0.000016595 0.000009285 0.000007281 0.000016505 -0.000001023 0.000016707 -0.000007066 -0.000016537 -0.000008548 0.000009095 -0.000009429 0.000000095 -0.000017862 0.000007210 0.000004081 0.000000207 0.000005671 -0.000003366 0.000016916 0.000005530 0.000018445 0.000011739 214.1552999999999 AuxInfo=1/0/N:17,16,15,8,9,6,14,11,10,12,5,13,7,4,3,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1NCC3CC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s5;s7;s1s2s6;s3s10;s11s13;s10;s11;s14;s6;s6;s8;s8;s8;s9;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000129131 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,15,8,9,6,14,11,10,12,5,13,7,4,3,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1NCC3CC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s5;s7;s1s2s6;s3s10;s11s13;s10;s11;s14;s6;s6;s8;s8;s8;s9;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3094.inp" -scrdir="/scratch/" chk=000129131-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 000129131 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000061 0.032998 0.008833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.519223e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.3136832354 208 484 208 63 63 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,15,8,9,6,14,11,10,12,5,13,7,4,3,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1NCC3CC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s5;s7;s1s2s6;s3s10;s11s13;s10;s11;s14;s6;s6;s8;s8;s8;s9;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284956 0.000000 5.619966 7.732195 0.000000 2.909390 3.672441 5.091820 0.000000 2.501342 4.174619 3.747307 1.552810 0.000000 2.445866 2.469176 6.188823 1.563875 2.517938 0.000000 1.441029 3.601039 4.187813 2.544619 1.422866 2.770138 0.000000 3.495819 3.900057 5.793853 1.556765 2.552895 2.545780 3.385110 0.000000 4.330503 4.879450 5.394645 1.557905 2.614479 2.464532 3.817568 2.557947 0.000000 3.767736 5.591835 2.454597 2.642890 1.424863 3.850124 2.433596 3.430222 3.143833 0.000000 2.398086 4.673110 3.728309 3.885942 2.507266 4.134768 1.416934 4.677223 5.022094 2.874680 0.000000 1.404638 1.245391 6.537193 2.579335 2.953772 1.510832 2.478003 3.111457 3.861251 4.373662 3.689955 0.000000 4.217586 6.337669 1.403802 3.929634 2.465355 4.906783 2.784079 4.710303 4.498795 1.433534 2.456297 5.151540 0.000000 3.701908 5.967955 2.436199 4.425406 2.878827 5.030503 2.428983 5.231441 5.286353 2.498766 1.416358 4.890510 1.429139 0.000000 5.075270 6.625898 2.831343 3.168712 2.599280 4.628106 3.860463 3.656331 3.083160 1.523212 4.387608 5.437746 2.522391 3.855370 0.000000 2.773543 4.798839 5.000352 5.079409 3.883932 4.968549 2.547387 5.779983 6.311670 4.393622 1.520272 4.124513 3.865981 2.565444 5.904168 0.000000 4.961696 7.234394 2.837019 5.942560 4.396422 6.486617 3.842243 6.720889 6.748041 3.872698 2.564410 6.237293 2.539012 1.518853 5.052507 3.014849 0.000000 2.822374 3.052923 6.120126 2.186649 2.784807 1.109532 2.956725 3.500430 2.625390 3.969426 4.141902 2.129112 4.886143 4.963386 4.808977 4.943733 6.340367 0.000000 3.352418 2.610274 7.156328 2.206472 3.489106 1.102474 3.839300 2.754690 2.711398 4.759012 5.218278 2.126512 5.916914 6.115471 5.317363 5.994474 7.581995 1.788981 0.000000 3.019207 3.402731 6.051456 2.212792 2.804497 2.799858 3.190361 1.105099 3.527305 3.805938 4.405024 2.782342 4.879096 5.140554 4.311726 5.302185 6.571011 3.835795 3.089374 0.000000 4.255494 4.949663 5.400126 2.208779 2.820243 3.519861 3.847651 1.104589 2.866827 3.237992 4.968499 4.109883 4.513784 5.253189 3.097991 6.195997 6.685690 4.360311 3.784733 1.782584 0.000000 4.223603 4.049536 6.803212 2.204124 3.519685 2.794396 4.327741 1.106682 2.758714 4.415772 5.678912 3.499797 5.749513 6.289750 4.468651 6.713970 7.791184 3.774582 2.545864 1.790435 1.790357 0.000000 5.102277 5.769735 5.257775 2.234197 3.069681 3.450687 4.433128 2.744379 1.099892 3.189269 5.542860 4.752962 4.578354 5.591863 2.605815 6.933895 7.012701 3.708359 3.645003 3.810230 2.625470 2.935959 0.000000 4.534138 5.286966 5.092879 2.209962 2.767826 2.829825 3.868686 3.517847 1.105142 3.106351 4.899641 4.204701 4.274598 5.045524 3.163012 6.186489 6.418291 2.538569 3.247621 4.385467 3.806705 3.823439 1.786721 0.000000 4.799174 4.829233 6.498371 2.187713 3.531143 2.539414 4.575088 2.899356 1.106441 4.226419 5.866981 4.016128 5.574954 6.276798 4.145486 7.042878 7.750527 2.729922 2.320868 3.856891 3.386737 2.670449 1.772004 1.789066 0.000000 5.124234 6.370066 3.870477 2.822017 2.766097 4.373284 4.126949 2.947161 2.675047 2.186931 4.915033 5.263833 3.419057 4.629338 1.098136 6.395799 5.927943 4.748855 4.881242 3.733194 2.239884 3.628035 1.978120 3.115037 3.610863 0.000000 5.772137 7.452048 2.521544 4.136337 3.411901 5.615371 4.506324 4.389488 4.160011 2.166935 4.792946 6.284287 2.660649 4.032224 1.107320 6.269223 5.007397 5.845019 6.321978 4.918113 3.651696 5.238511 3.584549 4.263829 5.199414 1.761458 0.000000 5.710561 7.176067 3.118809 3.632619 3.221253 4.970233 4.491053 4.360912 3.090503 2.210061 4.996476 5.968365 3.041695 4.391991 1.108871 6.508736 5.497314 4.947378 5.604666 5.143546 3.901765 5.031854 2.574656 2.877262 4.101439 1.780017 1.789673 0.000000 2.250292 3.945318 5.870628 4.972527 4.053168 4.581252 2.630452 5.589868 6.299687 4.868788 2.168116 3.488352 4.623339 3.467789 6.365748 1.098983 4.098793 4.634881 5.512406 5.006560 6.167781 6.415561 7.021891 6.270920 6.888967 6.703609 6.840105 6.992563 0.000000 3.544904 5.441430 5.260729 5.737136 4.529243 5.523761 3.269475 6.624656 6.816712 4.935447 2.181728 4.781090 4.259045 2.906573 6.443262 1.106707 3.001683 5.285424 6.557846 6.243787 7.059788 7.533679 7.486609 6.523165 7.541487 7.043632 6.828638 6.902996 1.785153 0.000000 3.532615 5.512818 5.197703 5.802673 4.550626 5.834833 3.296222 6.297898 7.095309 4.897254 2.180930 4.919470 4.215206 2.882999 6.344917 1.106060 2.976308 5.928322 6.839966 5.713650 6.599617 7.274699 7.616426 7.045859 7.868955 6.840750 6.539438 7.047399 1.783699 1.782141 0.000000 5.673719 7.906593 2.793583 6.393740 4.880850 6.940375 4.488696 7.327572 6.983436 4.209661 3.318072 6.859100 2.843581 2.182550 5.249104 3.819909 1.109390 6.642641 8.031869 7.311343 7.274903 8.367822 7.229527 6.495835 7.995460 6.230263 5.211902 5.480209 4.885856 3.555321 3.936221 0.000000 5.612258 7.892708 2.847517 6.468287 4.922828 7.174396 4.486878 7.047601 7.295360 4.237271 3.282613 6.909821 2.879688 2.188402 5.230529 3.729252 1.110057 7.150362 8.247544 6.857738 6.865672 8.146511 7.424362 7.065335 8.334187 6.086237 4.954442 5.771596 4.787680 3.883930 3.404564 1.788445 0.000000 4.957657 7.164586 3.926825 6.439493 4.937871 6.760209 4.090409 7.216216 7.371171 4.679290 2.683414 6.294629 3.467885 2.183603 5.980110 2.528297 1.099569 6.594017 7.856407 6.939015 7.305707 8.267146 7.752421 7.048394 8.308949 6.790991 6.008076 6.450155 3.616764 2.314243 2.352805 1.776990 1.775834 0.000000 6.230255 8.218553 1.013745 5.225899 4.083194 6.452784 4.799285 5.888107 5.265847 2.675301 4.561545 6.997767 2.115789 3.362687 2.481494 5.914459 3.840460 6.387337 7.336945 6.301186 5.376254 6.821778 4.953531 4.961358 6.360369 3.531586 2.031195 2.551099 6.727468 6.187839 6.160225 3.691031 3.814258 4.930758 0.000000 6.173205 8.372756 1.014209 5.989485 4.566929 6.992876 4.775138 6.691971 6.360093 3.376073 4.036255 7.210803 2.106769 2.628772 3.840775 5.090318 2.438848 6.880493 8.001129 6.856927 6.319399 7.728289 6.264026 6.011419 7.458857 4.868714 3.441994 4.094246 6.067844 5.229461 5.151194 2.236398 2.265711 3.522933 1.738183 0.000000 C14H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,15,8,9,6,14,11,10,12,5,13,7,4,3,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1NCC3CC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s4;s5;s7;s1s2s6;s3s10;s11s13;s10;s11;s14;s6;s6;s8;s8;s8;s9;s9;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6659566 0.4126081 0.2731121 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= 9870 NPrTT= 49869 LenC2= 9188 LenP2D= 30374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.65D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.723396949147 -748.707147005003 0.016249944144 -748.921458289244 -0.214311284241 -748.352851982259 0.568606306985 -749.086431299755 -0.733579317497 -749.124768802297 -0.038337502541 -749.127310349579 -0.002541547282 -749.127395777346 -0.000085427768 -749.127412062322 -0.000016284975 -749.127414218049 -0.000002155727 -749.127417579802 -0.000003361753 -749.127418035946 -0.000000456144 -749.127417881053 0.000000154893 -749.127418123205 -0.000000242152 -749.127418142399 -0.000000019194 -749.127418143549 -0.000000001150 -749.127418143664 -0.000000000115 -749.127418143720 -0.000000000056 -749.127418143715 0.000000000004 -749.127418144 19 7.453546900852e+02 -4.267258296149e+03 1.511462504684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812806. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 4.33D+02 9.50D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.06D+02 1.64D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.13D-01 5.42D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 1.54D-04 8.63D-04. 59 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.06D-08 7.32D-06. 8 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 7.15D-13 8.11D-08. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 8.95D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.900 6.515 184.223 -0.381 -0.981 102.888 402.754 39.214 339.398 -3.843 -4.007 170.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2740.700S Thu Jul 6 01:05:07 2017 -18.80201 -18.74981 -14.00629 -10.02162 -9.94966 -9.94197 -9.93636 -9.91423 -9.91270 -9.91101 -9.90937 -9.90565 -9.89919 -9.89697 -9.89186 -9.88964 -9.88037 -1.00213 -0.93187 -0.84207 -0.77600 -0.75439 -0.71219 -0.68321 -0.65793 -0.65261 -0.62549 -0.62383 -0.59703 -0.56735 -0.53712 -0.50952 -0.49567 -0.47101 -0.45824 -0.43967 -0.42678 -0.41888 -0.39973 -0.39305 -0.38480 -0.37699 -0.37465 -0.36560 -0.36353 -0.35619 -0.35436 -0.34819 -0.34327 -0.33887 -0.33318 -0.32697 -0.31946 -0.31660 -0.30478 -0.30087 -0.29220 -0.28359 -0.27377 -0.23946 -0.21614 -0.20218 -0.16290 -0.04594 -0.02923 -0.00242 0.04518 0.06607 0.06995 0.08626 0.09609 0.10114 0.10429 0.11319 0.11765 0.12088 0.12715 0.12885 0.13211 0.14335 0.14645 0.15114 0.15421 0.15869 0.16544 0.17071 0.17458 0.17976 0.19082 0.19656 0.19923 0.20096 0.20562 0.21215 0.22121 0.23340 0.23768 0.24721 0.25458 0.25730 0.26609 0.28248 0.28877 0.29579 0.30229 0.30288 0.31329 0.31732 0.32762 0.33251 0.34385 0.34606 0.35836 0.36189 0.37182 0.37929 0.38272 0.39289 0.39736 0.40655 0.41604 0.42061 0.42671 0.43569 0.44467 0.44711 0.45190 0.46519 0.48340 0.48574 0.49433 0.51157 0.51733 0.52594 0.53333 0.54982 0.55424 0.56670 0.60103 0.61010 0.62339 0.63614 0.66382 0.66873 0.72157 0.72704 0.74934 0.77276 0.78931 0.80934 0.85771 0.87555 0.88018 0.89474 0.91442 0.91896 0.94420 0.94770 0.96371 0.97756 0.98551 1.00265 1.01364 1.03650 1.05346 1.05967 1.07114 1.09053 1.10107 1.12680 1.13601 1.14053 1.15291 1.16777 1.17586 1.18562 1.19012 1.20839 1.21827 1.22919 1.27059 1.28909 1.29119 1.31912 1.33059 1.37128 1.38960 1.41458 1.45347 1.68141 1.77425 22.32594 22.44559 22.57430 22.59790 22.60905 22.62341 22.63821 22.64494 22.64637 22.65908 22.70196 22.72170 22.76553 22.86978 31.50154 41.53654 41.55722 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.241569 -0.191807 -0.717116 0.160851 0.303197 -0.569036 -0.082989 -0.710359 -0.727112 0.046478 0.185230 0.128751 0.192239 0.187111 -0.853846 -0.849006 -0.885193 0.252947 0.245797 0.243370 0.214738 0.217264 0.221421 0.223568 0.215406 0.233069 0.220568 0.231025 0.288481 0.224269 0.227206 0.227385 0.228355 0.264605 0.318586 0.326117 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 16 17 O O N C C C C C C C C C C C C C C -0.241569 -0.191807 -0.072414 0.160851 0.303197 -0.070293 -0.082989 -0.034988 -0.066716 0.046478 0.185230 0.128751 0.192239 0.187111 -0.169184 -0.109050 -0.164847 0.00000 1.87647506e+00 1.92350546e+00 -4.79786301e-01 2.19900462e+02 6.51461657e+00 1.84223277e+02 -3.81214115e-01 -9.80567685e-01 1.02887785e+02 -7.6239 -0.0005 -0.0003 0.0003 1.3193 6.3646 50.1623 79.9434 108.2760 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 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|A|A|A|A|A|A|A|A|A|A|A|A 50.0583 79.9335 108.2710 112.3537 122.9186 162.6360 170.3420 181.7802 193.4310 214.0959 229.9827 241.4096 258.3982 281.0643 288.6702 302.2190 326.4667 333.4675 345.2785 356.8695 379.2883 385.4700 433.3010 438.5473 450.4153 456.9573 480.8969 510.5110 542.3002 587.0596 605.1850 633.7368 661.2679 685.3667 761.4657 769.4826 830.7960 860.0985 886.8901 922.7358 932.9596 950.3902 988.8619 994.9959 1014.7898 1023.0403 1025.8004 1037.6017 1049.5887 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1.0980 2.1118 1.1034 1.0604 1.1244 1.0554 1.0682 1.2153 1.3117 1.1126 1.0469 1.0748 5.4939 6.7688 1.1981 11.4502 1.0422 1.0427 1.0356 1.0404 1.0622 1.0412 1.0972 1.0970 1.0972 1.0996 1.0989 1.1000 1.0957 1.0950 1.0927 1.0921 1.0950 1.0449 1.1029 0.0059 0.0121 0.0250 0.0169 0.0177 0.0242 0.0254 0.0214 0.0296 0.0778 0.0571 0.0410 0.1149 0.1036 0.0813 0.1111 0.1485 0.1702 0.1367 0.1711 0.3182 0.2317 0.3873 0.4616 0.3052 0.3624 0.4745 0.5921 0.7891 0.7329 0.9166 0.7375 1.6572 1.4918 1.3380 1.8087 1.4476 1.3109 1.2789 0.9442 0.7832 1.0416 1.1540 0.9159 0.8488 1.1438 0.8974 0.9495 1.0252 1.5503 1.7069 1.7246 1.4353 3.3485 2.2495 2.8641 2.7433 2.1971 1.6501 4.5320 5.7844 1.3299 1.6177 1.4657 1.4143 1.3957 3.8092 1.3299 2.6183 1.3807 1.3411 1.4315 1.3549 1.3730 1.5758 1.7162 1.4705 1.3893 1.4551 8.1673 10.1758 1.8982 19.0212 5.3376 5.3832 5.3976 5.4419 5.5645 5.4735 5.8602 5.9305 6.0153 6.0985 6.1074 6.1394 6.1444 6.2427 6.2306 6.2764 6.2938 7.9162 9.0009 0.3133 0.6225 3.5510 0.1157 1.5305 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