Gaussian 09 GINC-KIMIK2073 CBGUSER 000035834 EM64L-G09RevD.01 5-May-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,5,6,7,8,10,4,9,11,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s3s9;s1s2s9;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30804.inp" -scrdir="/scratch/" chk=000035834.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 000035834 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 12 12 12 11 12 11 7 8 10 5 6 9 13 7 14 15 8 16 17 18 19 20 21 10 11 22 23 24 25 1.3613 1.4314 1.2285 1.4937 1.4938 1.4052 1.5576 1.5575 1.5213 1.0934 1.557 1.097 1.0964 1.557 1.0964 1.0971 1.0961 1.0967 1.0967 1.0961 1.3428 1.4517 1.0791 1.0932 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 5 5 5 6 6 9 4 4 4 7 7 14 4 4 4 8 8 16 3 3 3 5 5 18 3 3 3 6 6 20 4 4 10 3 3 9 1 1 2 1 1 1 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 8 10 10 6 9 13 9 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 10 11 11 9 22 22 2 9 9 23 24 25 24 25 25 115.8972 108.3145 112.1329 112.1274 106.5788 106.6241 111.6495 106.6042 111.6467 113.3175 109.5491 110.4513 110.5623 109.5971 109.7432 106.8998 109.546 110.5676 110.4513 109.7449 109.6002 106.8927 107.031 110.8004 110.0738 111.0492 110.5577 107.3575 107.0339 110.0659 110.7985 110.5636 111.0525 107.3552 112.8484 124.0502 123.1014 114.3799 115.6611 129.959 126.6575 109.2129 124.1296 108.1377 110.1978 110.2057 108.7708 108.7779 110.6873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 6 6 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 11 11 4 4 10 10 1 1 1 1 1 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 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 2 9 23 24 25 5 18 19 5 18 19 6 20 21 6 20 21 9 22 9 22 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 10 11 10 11 10 11 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 3 22 3 22 1 2 1 2 0.0037 -179.9689 179.9914 61.2207 -61.2247 67.6013 -53.61 -172.2034 -56.6589 -177.8703 63.5363 -67.6402 172.1601 53.5758 56.6233 -63.5763 177.8394 61.0542 -118.9742 -61.0582 118.9134 -58.7366 -179.5524 62.3318 54.8445 -65.9713 175.9129 179.105 58.2892 -59.8266 58.699 -62.3729 179.5167 -54.8957 -175.9676 65.922 -179.1408 59.7873 -58.323 -56.7751 123.2895 56.7886 -123.1468 179.9978 0.0625 -2.0337 119.0201 -121.9192 119.2987 -119.6475 -0.5868 -123.5962 -2.5424 116.5183 2.0907 121.9717 -118.9646 123.6589 -116.4601 2.6037 -119.2417 0.6393 119.703 0.0071 -179.9595 179.9432 -0.0234 179.895 -0.0785 -0.0339 179.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4637 LenP2D= 16330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.51D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00575 0.01277 0.01343 0.01404 0.02032 0.02195 0.02203 0.02292 0.02409 0.03596 0.03811 0.04769 0.04926 0.04980 0.05182 0.05188 0.05533 0.05818 0.06191 0.07445 0.07482 0.07692 0.08039 0.08608 0.08627 0.09122 0.09303 0.09757 0.10106 0.10735 0.11563 0.12889 0.14904 0.15533 0.16030 0.16160 0.17424 0.19645 0.22835 0.24256 0.24802 0.25069 0.25432 0.26110 0.26117 0.27634 0.28359 0.30082 0.31481 0.33837 0.34014 0.34050 0.34051 0.34085 0.34102 0.34119 0.34231 0.34341 0.34413 0.34466 0.34663 0.35639 0.36249 0.39290 0.42110 0.51200 0.52844 0.86625 RFO step: Lambda=-5.08357452D-08. 1 2 0.00017900 0.00000003 0.00000019 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.65067 2.79772 2.37894 2.86749 2.86748 2.76189 2.95622 2.95622 2.87518 2.08106 2.96702 2.08718 2.09058 2.96702 2.09058 2.08718 2.08761 2.08381 2.08381 2.08761 2.58559 2.79260 2.06766 2.07704 2.08486 2.08486 2.01251 1.87880 1.88471 1.88473 1.87240 1.88022 1.94456 1.88017 1.94455 1.93875 1.87946 1.92152 1.90234 1.94018 1.94145 1.87890 1.87944 1.90238 1.92151 1.94144 1.94018 1.87890 1.94364 1.86528 1.87594 1.94987 1.94437 1.88083 1.94366 1.87594 1.86526 1.94437 1.94986 1.88082 1.97840 2.10937 2.19542 2.01401 2.07947 2.18971 2.13770 1.96143 2.18406 1.82859 1.92665 1.92664 1.93969 1.93969 1.90206 -0.00017 -3.14151 -3.14157 1.05203 -1.05199 1.05357 -1.08040 -3.09544 -0.97727 -3.11124 1.15690 -1.05368 3.09531 1.08028 0.97715 -1.15705 3.11110 1.01351 -2.12805 -1.01346 2.12816 -1.07872 3.08663 1.02943 0.94124 -1.17661 3.04938 3.07185 0.95400 -1.10319 1.07861 -1.02953 -3.08675 -0.94137 -3.04951 1.17645 -3.07194 1.10310 -0.95412 -1.00739 2.13415 1.00745 -2.13420 -3.14158 -0.00005 0.01110 2.09545 -2.08307 2.11726 -2.08158 0.02309 -2.07230 0.01204 2.11671 -0.01093 2.08326 -2.09527 2.07251 -2.11648 -0.01183 -2.11706 -0.02287 2.08178 -0.00001 3.14155 -3.14154 0.00002 3.14144 0.00011 -0.00022 -3.14155 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00007 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00006 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00010 -0.00021 0.00002 -0.00015 -0.00015 -0.00013 -0.00003 -0.00003 0.00005 0.00000 0.00014 0.00002 0.00002 0.00014 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00005 0.00007 0.00003 0.00002 0.00003 0.00003 0.00008 0.00005 0.00006 0.00006 0.00010 -0.00002 -0.00005 -0.00003 -0.00005 0.00005 -0.00007 -0.00005 0.00009 0.00000 0.00006 -0.00003 -0.00007 0.00009 -0.00005 0.00006 0.00000 -0.00003 0.00000 -0.00002 0.00018 -0.00009 -0.00004 -0.00002 0.00000 0.00018 -0.00002 -0.00004 -0.00009 -0.00002 0.00000 -0.00003 0.00003 -0.00006 0.00007 -0.00001 0.00007 -0.00001 -0.00006 -0.00001 0.00007 0.00008 -0.00006 -0.00006 -0.00002 0.00010 -0.00010 0.00000 0.00004 -0.00004 0.00008 0.00020 0.00015 -0.00005 0.00007 0.00002 -0.00008 -0.00015 -0.00020 0.00005 -0.00003 -0.00008 0.00006 0.00006 -0.00006 -0.00006 0.00004 0.00011 0.00012 0.00005 0.00012 0.00013 0.00006 0.00013 0.00014 -0.00004 -0.00012 -0.00011 -0.00005 -0.00014 -0.00013 -0.00006 -0.00015 -0.00014 -0.00005 -0.00004 0.00005 0.00006 0.00000 0.00001 -0.00006 -0.00014 -0.00026 -0.00016 -0.00025 -0.00036 -0.00016 -0.00024 -0.00036 0.00006 0.00026 0.00015 0.00016 0.00036 0.00025 0.00017 0.00037 0.00025 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00011 0.00010 -0.00011 0.00005 0.00016 -0.00005 0.00013 0.00014 -0.00009 -0.00001 -0.00001 -0.00005 0.00007 -0.00007 0.00001 0.00002 -0.00007 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00012 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00014 0.00002 0.00002 -0.00007 0.00006 -0.00007 0.00007 -0.00007 0.00008 -0.00002 -0.00021 0.00009 0.00005 0.00008 0.00000 -0.00002 0.00008 -0.00021 0.00008 0.00005 0.00000 0.00003 -0.00018 0.00008 0.00003 0.00000 0.00003 0.00003 0.00008 -0.00017 0.00000 0.00004 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00009 -0.00010 -0.00006 -0.00001 0.00006 0.00016 -0.00002 -0.00002 -0.00006 -0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00007 0.00008 0.00005 0.00011 0.00012 0.00000 -0.00006 -0.00005 -0.00003 -0.00010 -0.00009 -0.00007 -0.00007 0.00007 0.00007 -0.00010 -0.00003 0.00004 -0.00003 0.00005 0.00011 0.00007 0.00014 0.00021 0.00012 -0.00002 0.00004 0.00005 -0.00009 -0.00003 -0.00005 -0.00019 -0.00012 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00019 -0.00013 -0.00025 -0.00043 -0.00037 -0.00015 -0.00033 -0.00027 -0.00002 0.00010 0.00016 0.00012 0.00024 0.00030 0.00022 0.00034 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00005 0.00002 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00022 -0.00004 -0.00004 -0.00001 0.00007 0.00007 0.00003 0.00004 0.00007 0.00004 0.00003 0.00001 0.00003 0.00003 0.00001 0.00006 0.00019 0.00006 0.00005 0.00002 0.00002 0.00010 -0.00009 0.00008 0.00008 0.00004 0.00004 -0.00012 0.00004 -0.00012 0.00012 -0.00009 -0.00026 0.00017 0.00005 0.00015 -0.00002 -0.00009 0.00017 -0.00026 0.00015 0.00005 -0.00002 0.00002 -0.00019 0.00026 -0.00006 -0.00003 0.00000 0.00002 0.00026 -0.00019 -0.00004 -0.00005 0.00000 0.00000 -0.00007 0.00007 -0.00005 0.00015 -0.00011 0.00001 -0.00001 0.00001 0.00015 0.00006 0.00006 -0.00012 -0.00012 -0.00003 0.00011 -0.00011 0.00001 0.00003 -0.00002 0.00009 0.00027 0.00023 0.00000 0.00018 0.00015 -0.00008 -0.00022 -0.00025 0.00001 -0.00013 -0.00017 -0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00008 0.00016 0.00002 0.00016 0.00024 0.00012 0.00027 0.00035 0.00008 -0.00015 -0.00007 -0.00001 -0.00023 -0.00015 -0.00011 -0.00034 -0.00026 -0.00004 -0.00003 0.00004 0.00005 0.00000 0.00001 -0.00007 -0.00033 -0.00039 -0.00041 -0.00068 -0.00073 -0.00031 -0.00057 -0.00063 0.00005 0.00037 0.00031 0.00028 0.00060 0.00055 0.00039 0.00071 0.00065 -0.00001 0.00000 -0.00002 -0.00001 0.00014 -0.00010 0.00015 -0.00009 2.65063 2.79767 2.37892 2.86748 2.86747 2.76166 2.95618 2.95619 2.87517 2.08114 2.96709 2.08721 2.09062 2.96709 2.09062 2.08721 2.08762 2.08384 2.08384 2.08762 2.58565 2.79279 2.06771 2.07709 2.08488 2.08488 2.01261 1.87871 1.88479 1.88481 1.87243 1.88026 1.94444 1.88021 1.94443 1.93888 1.87937 1.92126 1.90251 1.94023 1.94160 1.87887 1.87935 1.90255 1.92125 1.94159 1.94023 1.87887 1.94366 1.86508 1.87620 1.94981 1.94433 1.88083 1.94368 1.87620 1.86507 1.94434 1.94981 1.88082 1.97840 2.10929 2.19549 2.01396 2.07962 2.18960 2.13771 1.96141 2.18407 1.82874 1.92671 1.92670 1.93957 1.93957 1.90204 -0.00005 3.14156 -3.14156 1.05206 -1.05200 1.05365 -1.08013 -3.09521 -0.97727 -3.11105 1.15705 -1.05375 3.09509 1.08003 0.97716 -1.15718 3.11094 1.01350 -2.12807 -1.01345 2.12817 -1.07878 3.08671 1.02959 0.94125 -1.17644 3.04962 3.07197 0.95428 -1.10285 1.07869 -1.02968 -3.08682 -0.94138 -3.04974 1.17630 -3.07206 1.10276 -0.95438 -1.00742 2.13412 1.00749 -2.13415 -3.14158 -0.00004 0.01104 2.09512 -2.08346 2.11685 -2.08226 0.02235 -2.07261 0.01147 2.11608 -0.01089 2.08363 -2.09496 2.07279 -2.11588 -0.01128 -2.11668 -0.02216 2.08243 -0.00002 3.14155 -3.14156 0.00001 3.14158 0.00001 -0.00007 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.000820 0.000179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.153034e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 12 12 12 11 12 11 7 8 10 5 6 9 13 7 14 15 8 16 17 18 19 20 21 10 11 22 23 24 25 1.4027 1.4805 1.2589 1.5174 1.5174 1.4615 1.5644 1.5644 1.5215 1.1013 1.5701 1.1045 1.1063 1.5701 1.1063 1.1045 1.1047 1.1027 1.1027 1.1047 1.3682 1.4778 1.0942 1.0991 1.1033 1.1033 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 7 7 8 5 5 5 6 6 9 4 4 4 7 7 14 4 4 4 8 8 16 3 3 3 5 5 18 3 3 3 6 6 20 4 4 10 3 3 9 1 1 2 1 1 1 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 8 10 10 6 9 13 9 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 10 11 11 9 22 22 2 9 9 23 24 25 24 25 25 115.3085 107.6476 107.9858 107.9874 107.2806 107.7285 111.4148 107.7258 111.4143 111.0823 107.6853 110.095 108.9959 111.164 111.2372 107.6529 107.684 108.9985 110.0944 111.2364 111.1641 107.6529 111.3624 106.8724 107.4833 111.7193 111.4041 107.7634 111.3638 107.4835 106.8714 111.4044 111.7188 107.7628 113.3538 120.8578 125.7884 115.3941 119.1448 125.4611 122.4811 112.3816 125.1374 104.7704 110.3889 110.3886 111.1362 111.1362 108.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 6 6 6 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 6 6 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 11 11 4 4 10 1 1 1 1 1 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 4 4 4 4 4 4 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 9 9 9 9 9 9 9 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 2 9 23 24 25 5 18 19 5 18 19 6 20 21 6 20 21 9 22 9 22 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 10 11 10 11 10 11 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 3 22 3 22 1 2 1 -0.0096 180.0049 -179.9987 60.2769 -60.2745 60.3649 -61.9021 -177.3559 -55.9937 -178.2607 66.2855 -60.3712 177.3482 61.8954 55.9864 -66.2943 178.253 58.0699 -121.9283 -58.0672 121.9346 -61.8059 176.8508 58.982 53.9288 -67.4146 174.7167 176.0038 54.6604 -63.2084 61.7999 -58.9878 -176.8577 -53.9365 -174.7242 67.4058 -176.0094 63.2029 -54.6671 -57.719 122.2777 57.7225 -122.2809 -179.9995 -0.0028 0.6361 120.0605 -119.3511 121.3099 -119.2657 1.3227 -118.7343 0.6901 121.2785 -0.6265 119.3622 -120.0502 118.7459 -121.2654 -0.6778 -121.2988 -1.3102 119.2775 -0.0006 179.9974 -179.9971 0.0009 179.9913 0.0063 -0.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,5,6,7,8,10,4,9,11,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s3s9;s1s2s9;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314992 0.000000 4.039363 4.679289 0.000000 3.748691 3.002682 2.516542 0.000000 4.597532 4.117187 2.453102 1.557599 0.000000 4.595242 4.116030 2.453211 1.557547 2.497303 0.000000 4.771888 5.012398 1.493662 2.544308 1.557034 2.910934 0.000000 4.770311 5.011837 1.493781 2.544185 2.910411 1.556994 2.421702 0.000000 2.293792 2.370219 2.309899 1.521272 2.469046 2.468684 2.852020 2.852024 0.000000 2.637977 3.584571 1.405208 2.388283 2.815417 2.815103 2.405657 2.405680 1.342835 0.000000 1.361320 1.228464 3.688541 2.625835 3.656786 3.655417 4.210328 4.209608 1.451749 2.457655 0.000000 1.431357 2.736636 5.470415 4.977257 5.871084 5.868214 6.158468 6.156412 3.624919 4.067892 2.367288 0.000000 4.085597 2.670397 3.609298 1.093375 2.208660 2.208579 3.511091 3.510965 2.196932 3.339533 2.774050 5.103230 0.000000 4.530780 3.978320 3.183272 2.196244 1.096969 3.470326 2.184821 3.909507 2.758088 3.227493 3.628295 5.674106 2.546901 0.000000 5.628618 4.892120 3.213735 2.197211 1.096375 2.749050 2.186257 3.307465 3.437745 3.812072 4.595177 6.875720 2.557693 1.761993 0.000000 5.626706 4.890922 3.214300 2.197256 2.749482 1.096406 3.308790 2.186267 3.437565 3.812107 4.593996 6.873139 2.557458 3.762110 2.545303 0.000000 4.526374 3.976184 3.183083 2.196272 3.470425 1.097068 3.909831 2.184901 2.757279 3.226607 3.625676 5.668610 2.547066 4.340706 3.762004 1.762017 0.000000 5.827184 5.997457 2.143628 3.281453 2.202646 3.271141 1.096068 2.621076 3.839045 3.350975 5.240670 7.227903 4.189344 2.921688 2.321534 3.369621 4.324531 0.000000 4.804685 5.297333 2.135003 3.297076 2.196889 3.922188 1.096691 3.382268 3.272155 2.705174 4.442167 6.122926 4.193128 2.310098 2.900546 4.379100 4.866704 1.766725 0.000000 4.802365 5.297017 2.135001 3.297367 3.921918 2.196922 3.382128 1.096681 3.272599 2.705371 4.441498 6.119772 4.193495 4.866763 4.377931 2.900280 2.310255 3.607516 4.227003 0.000000 5.825936 5.996802 2.143737 3.281011 3.270010 2.202680 2.620833 1.096105 3.838906 3.351016 5.239989 7.226210 4.188844 4.323473 3.367448 2.321629 2.922135 2.340501 3.607639 1.766721 0.000000 2.477113 4.077757 2.110083 3.444948 3.806796 3.806055 3.177238 3.176873 2.197504 1.079122 2.855343 3.806175 4.341261 4.087922 4.825219 4.824890 4.086231 4.074463 3.206705 3.206117 4.074335 0.000000 2.053786 3.806218 5.885708 5.795896 6.595857 6.592643 6.666707 6.664268 4.346107 4.494917 3.274507 1.093182 6.048090 6.409483 7.643798 7.640937 6.403328 7.722035 6.531426 6.527449 7.720070 3.974287 0.000000 2.080217 2.738711 5.945244 5.210649 6.322542 5.953544 6.726815 6.392560 3.988993 4.578248 2.668516 1.094123 5.204517 6.229340 7.257074 6.931547 5.561277 7.762538 6.840983 6.257102 7.484537 4.421771 1.778174 0.000000 2.080314 2.738820 5.946197 5.211936 5.958023 6.321271 6.395913 6.726114 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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 -18.80467 -18.75502 -13.98315 -10.02166 -9.94599 -9.92457 -9.91834 -9.91832 -9.91069 -9.90958 -9.89059 -9.89057 -1.02716 -0.94574 -0.87509 -0.73608 -0.71041 -0.68286 -0.66508 -0.58510 -0.55812 -0.55257 -0.51414 -0.47949 -0.45961 -0.44895 -0.43938 -0.42511 -0.41086 -0.39282 -0.37142 -0.36516 -0.36412 -0.35676 -0.34725 -0.33068 -0.32541 -0.31311 -0.30219 -0.27824 -0.27012 -0.25950 -0.23287 -0.22848 -0.15789 -0.07752 0.04030 0.06009 0.06907 0.09206 0.10384 0.11416 0.11568 0.12124 0.12850 0.12890 0.14849 0.16645 0.16831 0.17565 0.17648 0.18113 0.19696 0.20576 0.21125 0.21637 0.22430 0.23082 0.24361 0.25001 0.26157 0.27697 0.27750 0.28447 0.29705 0.29810 0.30811 0.30944 0.32349 0.33327 0.35334 0.36570 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13230 0.85935 0.94798 0.86901 1.02768 1.15982 1.27198 0.18015 0.32884 0.46727 1.13248 0.85920 0.97381 0.84286 1.28793 1.09330 1.01580 0.39834 0.24654 0.37345 1.15927 0.83090 0.82660 0.72709 0.93645 1.23025 0.88589 0.03562 0.38084 0.07129 1.17430 0.81406 0.72029 0.63583 0.86134 0.91857 0.85072 0.07609 0.20942 0.02561 1.17430 0.81419 0.72494 0.61844 0.89761 0.87739 0.88761 0.19414 0.12841 0.16548 1.17430 0.81419 0.72494 0.61847 0.89773 0.87737 0.88747 0.19445 0.12831 0.16529 1.17435 0.81417 0.73467 0.60707 0.92009 0.86024 0.84739 0.20835 0.14043 0.14682 1.17435 0.81417 0.73467 0.60712 0.92023 0.86054 0.84692 0.20846 0.14069 0.14629 1.17433 0.81387 0.75627 0.38153 0.89498 0.93561 0.79252 -0.07517 -0.19854 0.21896 1.17440 0.81390 0.76210 0.52085 0.85218 0.98547 0.75043 0.11535 0.15212 0.19338 1.17449 0.81377 0.80174 0.23267 0.92399 0.82812 0.75053 0.09718 0.10578 0.18102 1.17428 0.81434 0.75072 0.65393 0.69552 0.98723 0.98502 0.05324 0.20231 0.19956 0.51709 0.20785 0.51909 0.24189 0.51904 0.25992 0.51902 0.25995 0.51906 0.24194 0.52031 0.25087 0.52083 0.22854 0.52083 0.22859 0.52029 0.25088 0.51896 0.19763 0.51631 0.24728 0.51452 0.24712 0.51452 0.24712 -0.4687 0.6480 -0.0034 0.7998 -61.1075 -78.2299 -68.2060 9.9566 0.0003 -0.0051 8.0736 -9.0488 0.9751 9.9566 0.0003 -0.0051 38.2638 1.9986 0.0239 1.5273 15.5901 -0.0137 1.2897 1.7511 -0.0056 0.0016 -1661.1680 -496.2602 -352.4904 67.0347 0.0243 27.8671 0.0039 -0.0248 -0.0178 -433.1396 -366.2259 -141.1460 -0.0255 0.0355 -16.1116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,5,6,7,8,10,4,9,11,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s3s9;s1s2s9;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334270 0.000000 4.273407 4.819930 0.000000 3.817448 2.995495 2.599254 0.000000 4.712107 4.117447 2.550174 1.564365 0.000000 4.711967 4.117398 2.550190 1.564367 2.519601 0.000000 4.905559 5.026938 1.517413 2.530751 1.570079 2.939005 0.000000 4.905506 5.026949 1.517407 2.530733 2.938911 1.570079 2.449723 0.000000 2.393721 2.431054 2.392334 1.521478 2.492323 2.492282 2.838709 2.838713 0.000000 2.818237 3.686682 1.461528 2.416072 2.872564 2.872543 2.410021 2.410040 1.368237 0.000000 1.402674 1.258881 3.810604 2.608677 3.666472 3.666459 4.220263 4.220311 1.477781 2.533923 0.000000 1.480490 2.725671 5.752257 5.041367 5.982420 5.982264 6.322420 6.322360 3.750629 4.298612 2.436153 0.000000 4.063073 2.572066 3.698659 1.101251 2.217658 2.217654 3.509814 3.509799 2.175559 3.356597 2.686412 5.047230 0.000000 4.637254 3.969675 3.305914 2.203272 1.104486 3.493187 2.221985 3.951573 2.795679 3.309972 3.639621 5.770358 2.529850 0.000000 5.730333 4.864041 3.290849 2.190377 1.106286 2.724557 2.224268 3.312743 3.451791 3.861444 4.588904 6.962080 2.567356 1.784609 0.000000 5.730228 4.863988 3.290934 2.190414 2.724648 1.106287 3.312965 2.224259 3.451789 3.861475 4.588898 6.961945 2.567356 3.729619 2.460545 0.000000 4.636923 3.969562 3.305856 2.203267 3.493186 1.104487 3.951615 2.221987 2.795547 3.309843 3.639538 5.770004 2.529876 4.358809 3.729569 1.784610 0.000000 5.971317 6.022862 2.120377 3.290865 2.229186 3.311396 1.104714 2.655122 3.838628 3.350945 5.261979 7.402722 4.223955 2.966629 2.379655 3.393940 4.378771 0.000000 4.909702 5.305781 2.126943 3.281290 2.223687 3.948410 1.102704 3.400843 3.238530 2.674422 4.436012 6.273492 4.184315 2.371387 2.974696 4.386906 4.902929 1.783156 0.000000 4.909727 5.305930 2.126941 3.281356 3.948374 2.223691 3.400844 1.102704 3.238644 2.674524 4.436215 6.273510 4.184396 4.902973 4.386713 2.974622 2.371393 3.637684 4.224878 0.000000 5.971263 6.022822 2.120359 3.290773 3.311174 2.229180 2.655046 1.104714 3.838591 3.350948 5.261982 7.402659 4.223860 4.378577 3.393558 2.379632 2.966690 2.379484 3.637662 1.783150 0.000000 2.602661 4.136416 2.211530 3.468003 3.885246 3.885241 3.243637 3.243694 2.192327 1.094157 2.883657 4.014068 4.333080 4.181865 4.905912 4.905949 4.181748 4.141128 3.230209 3.230370 4.141185 0.000000 2.056607 3.792950 6.165500 5.857763 6.716233 6.716032 6.844066 6.843966 4.450071 4.710320 3.317234 1.099122 5.994309 6.516326 7.746652 7.746483 6.515882 7.913248 6.692710 6.692645 7.913163 4.175406 0.000000 2.132400 2.708645 6.203599 5.243683 6.394732 6.030372 6.856469 6.527678 4.098147 4.791160 2.729604 1.103260 5.113163 6.284649 7.291599 6.981846 5.627093 7.902653 6.960592 6.392348 7.627398 4.617601 1.816523 0.000000 2.132396 2.708726 6.203613 5.243775 6.030607 6.394695 6.527760 6.856468 4.098183 4.791145 2.729581 1.103261 5.113286 5.627508 6.982112 7.291612 6.284447 7.627489 6.392309 6.960665 7.902636 4.617515 1.816523 1.796141 0.000000 1.9473652 0.6002868 0.5608938 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4621 LenP2D= 16219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.64D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.962546408422 -555.033137117461 -0.070590709038 -555.081284001415 -0.048146883954 -554.707025178434 0.374258822981 -555.151234487751 -0.444209309317 -555.174568295536 -0.023333807786 -555.185709527240 -0.011141231704 -555.185925543962 -0.000216016722 -555.185936956543 -0.000011412581 -555.185941079031 -0.000004122488 -555.186087746668 -0.000146667637 -555.186088054274 -0.000000307606 -555.186088023316 0.000000030958 -555.186088072730 -0.000000049414 -555.186088076561 -0.000000003831 -555.186088076727 -0.000000000166 -555.186088076740 -0.000000000013 -555.186088076750 -0.000000000009 -555.186088077 18 5.532572857063e+02 -2.777533170745e+03 9.282825602384e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84389847e-01 2.54959288e-01 -1.35405449e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004932378 0.021729858 0.000021351 0.027093354 -0.036387611 -0.000016485 -0.051600931 0.032907957 -0.000017401 -0.003897322 0.010264103 0.000043440 -0.002458051 -0.007857527 0.011177131 -0.002452132 -0.007852591 -0.011264080 0.011964867 -0.007196807 -0.001878644 0.011955246 -0.007157635 0.001908612 -0.002743422 -0.016709082 -0.000029023 -0.003480336 0.015754185 -0.000000401 -0.031676922 0.008941612 0.000009589 0.021779117 0.002698398 -0.000021798 0.003637978 -0.003089799 0.000004906 0.004165895 -0.003480262 0.003509730 -0.003313054 -0.006994873 -0.001823944 -0.003305338 -0.006984603 0.001803417 0.004147243 -0.003454631 -0.003457948 -0.004362695 0.003551010 -0.004502765 0.002176727 0.004562170 0.001686342 0.002175908 0.004558857 -0.001687831 -0.004345024 0.003535356 0.004511289 0.013319065 0.004403625 0.000022170 -0.002122805 0.006095562 0.000010207 0.004205208 -0.005921822 -0.003200890 0.004205046 -0.005915449 0.003193027 0.051600931 0.011589022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.202180761276 -555.202199907159 -0.000019145883 -555.202199749629 0.000000157530 -555.202200045301 -0.000000295671 -555.202200064537 -0.000000019237 -555.202200077449 -0.000000012911 -555.202200078107 -0.000000000658 -555.202200078138 -0.000000000031 -555.202200078142 -0.000000000004 -555.202200078 9 5.524980845732e+02 -2.753481170687e+03 9.167460419831e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 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 -18.803553 -18.757211 -13.999036 -10.026719 -9.948824 -9.935515 -9.922803 -9.922797 -9.920514 -9.913110 -9.898365 -9.898355 -1.002788 -0.925023 -0.864102 -0.734452 -0.703376 -0.679269 -0.654433 -0.580093 -0.561368 -0.555189 -0.509565 -0.472211 -0.454704 -0.446986 -0.426406 -0.414758 -0.403960 -0.395052 -0.370592 -0.363170 -0.356850 -0.353916 -0.345821 -0.338361 -0.323177 -0.311990 -0.303918 -0.277489 -0.274248 -0.254571 -0.233355 -0.227703 -0.175334 -0.085374 0.028846 0.042413 0.058807 0.092143 0.101368 0.111393 0.114417 0.117240 0.118685 0.126165 0.142745 0.152469 0.160590 0.165734 0.169480 0.173502 0.183356 0.196209 0.209025 0.213834 0.220709 0.230974 0.237658 0.243170 0.256072 0.266568 0.275963 0.277566 0.282101 0.291674 0.294891 0.303754 0.319544 0.319628 0.336183 0.347588 0.361417 0.370372 0.387686 0.398552 0.403100 0.408703 0.441420 0.445397 0.451091 0.477224 0.482929 0.515422 0.527949 0.530001 0.555171 0.589239 0.621958 0.631268 0.685636 0.699746 0.728759 0.778446 0.800268 0.807601 0.832135 0.845799 0.850522 0.862986 0.900180 0.944287 0.979822 0.988764 1.001540 1.010207 1.032982 1.044034 1.057047 1.083836 1.089351 1.108875 1.125793 1.167638 1.178857 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13241 0.85928 0.95202 0.88973 0.99217 1.15550 1.26576 0.19099 0.36026 0.47651 1.13254 0.85915 0.97597 0.85662 1.27328 1.08400 1.01577 0.40489 0.25946 0.38392 1.15956 0.83060 0.84654 0.78357 0.92384 1.16573 0.87745 0.08214 0.35100 0.06438 1.17431 0.81409 0.71808 0.64281 0.86460 0.91142 0.84747 0.08730 0.20914 0.03590 1.17433 0.81421 0.72438 0.62983 0.89080 0.87057 0.88509 0.17962 0.12438 0.16554 1.17433 0.81421 0.72438 0.62984 0.89083 0.87055 0.88508 0.17970 0.12432 0.16554 1.17439 0.81416 0.73408 0.62117 0.91962 0.85365 0.83662 0.21302 0.15158 0.13757 1.17439 0.81416 0.73408 0.62117 0.91966 0.85392 0.83633 0.21304 0.15181 0.13730 1.17437 0.81394 0.75367 0.39760 0.87843 0.92920 0.79030 -0.09084 -0.20496 0.23022 1.17448 0.81393 0.75994 0.54905 0.83847 0.96906 0.73758 0.12056 0.14950 0.19628 1.17462 0.81379 0.80072 0.29415 0.90125 0.81129 0.73477 0.08212 0.10580 0.18753 1.17437 0.81433 0.75164 0.66905 0.67229 0.97847 0.97782 0.06013 0.19623 0.20455 0.51402 0.21118 0.51520 0.24576 0.51459 0.26930 0.51459 0.26930 0.51520 0.24575 0.51659 0.25868 0.51748 0.23127 0.51748 0.23128 0.51659 0.25868 0.51151 0.21411 0.51326 0.25444 0.50992 0.24943 0.50992 0.24943 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.274634 -0.245589 -0.084804 -0.305121 -0.458751 -0.458778 -0.455858 -0.455841 0.328076 -0.308852 0.093972 -0.498879 0.274803 0.239049 0.216108 0.216113 0.239054 0.224734 0.251250 0.251245 0.224734 0.274372 0.232305 0.240649 0.240645 0.00000 -1.63312654e-01 1.17973491e-01 8.29532682e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4151 0.2999 0.0002 0.5121 -61.4910 -78.2529 -68.6310 9.7489 0.0100 -0.0068 7.9673 -8.7946 0.8273 9.7489 0.0100 -0.0068 49.6482 -4.7422 0.0834 3.0546 8.6438 0.0389 2.2181 -0.6629 0.0286 -0.0014 -1720.1184 -504.6308 -357.1745 68.6800 -0.0568 31.8633 -0.0610 -0.1796 -0.0699 -451.7496 -384.9632 -142.2753 -0.0455 0.0038 -15.9724 0 -555.2022001 8.091E-9 2.534E-5 5.9234998,-6.5385633,0.6150636,7.2480676,0.0074636,-0.0050883 C01 [X(C9H13N1O2)] -0.1633127 0.1179735 0.000083 @ 0.000000762 -0.000022379 0.000009182 -0.000005896 0.000009236 0.000011824 0.000059740 0.000006183 -0.000000811 0.000024130 0.000064690 0.000001202 -0.000038499 -0.000011911 -0.000008937 -0.000037043 -0.000011764 0.000009613 0.000033335 0.000015683 -0.000001498 0.000031648 0.000016271 0.000001076 -0.000048295 0.000007779 0.000010110 -0.000124484 0.000037398 0.000000512 0.000057079 -0.000039471 -0.000032217 -0.000029791 -0.000009388 0.000000670 -0.000010811 -0.000032169 0.000000028 0.000019841 -0.000007028 -0.000006533 -0.000008977 -0.000009080 0.000011983 -0.000008885 -0.000009329 -0.000011459 0.000019452 -0.000007427 0.000006759 -0.000000356 0.000013111 -0.000018308 -0.000003868 -0.000002934 0.000021135 -0.000003601 -0.000003285 -0.000021387 -0.000000416 0.000012805 0.000017609 0.000033190 0.000006245 -0.000000295 0.000023032 -0.000003536 0.000000101 0.000008886 -0.000010061 -0.000005532 0.000009826 -0.000009640 0.000005172 154.10179999999997 AuxInfo=1/0/N:12,5,6,7,8,10,4,9,11,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s3s9;s1s2s9;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000035834 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,5,6,7,8,10,4,9,11,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s3s9;s1s2s9;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12561.inp" -scrdir="/scratch/" chk=000035834-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035834 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000241 0.000049 0.002347 0.000961 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.669043e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.0348423429 146 340 146 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 154.10179999999997 AuxInfo=1/0/N:12,5,6,7,8,10,4,9,11,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s3s9;s1s2s9;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334270 0.000000 4.273406 4.819930 0.000000 3.817448 2.995494 2.599254 0.000000 4.712107 4.117447 2.550173 1.564365 0.000000 4.711967 4.117398 2.550190 1.564367 2.519601 0.000000 4.905558 5.026938 1.517412 2.530751 1.570080 2.939005 0.000000 4.905506 5.026949 1.517408 2.530733 2.938912 1.570079 2.449723 0.000000 2.393721 2.431054 2.392333 1.521479 2.492323 2.492282 2.838709 2.838713 0.000000 2.818237 3.686682 1.461528 2.416073 2.872565 2.872543 2.410021 2.410040 1.368237 0.000000 1.402674 1.258880 3.810604 2.608677 3.666472 3.666460 4.220263 4.220312 1.477782 2.533923 0.000000 1.480490 2.725671 5.752257 5.041366 5.982420 5.982263 6.322419 6.322360 3.750629 4.298612 2.436153 0.000000 4.063073 2.572066 3.698659 1.101251 2.217658 2.217654 3.509814 3.509800 2.175559 3.356597 2.686413 5.047230 0.000000 4.637253 3.969675 3.305913 2.203272 1.104486 3.493187 2.221985 3.951573 2.795679 3.309972 3.639622 5.770358 2.529850 0.000000 5.730332 4.864041 3.290848 2.190377 1.106286 2.724558 2.224268 3.312744 3.451791 3.861444 4.588905 6.962080 2.567356 1.784608 0.000000 5.730227 4.863988 3.290934 2.190414 2.724648 1.106287 3.312965 2.224259 3.451789 3.861475 4.588898 6.961944 2.567356 3.729620 2.460545 0.000000 4.636923 3.969562 3.305856 2.203267 3.493186 1.104487 3.951615 2.221987 2.795547 3.309843 3.639539 5.770004 2.529876 4.358809 3.729570 1.784609 0.000000 5.971317 6.022862 2.120377 3.290865 2.229186 3.311396 1.104714 2.655122 3.838628 3.350946 5.261980 7.402722 4.223955 2.966629 2.379656 3.393940 4.378772 0.000000 4.909702 5.305782 2.126942 3.281291 2.223687 3.948410 1.102705 3.400844 3.238531 2.674423 4.436013 6.273492 4.184315 2.371387 2.974696 4.386906 4.902929 1.783156 0.000000 4.909727 5.305930 2.126941 3.281356 3.948374 2.223691 3.400844 1.102705 3.238644 2.674524 4.436215 6.273509 4.184396 4.902973 4.386714 2.974622 2.371393 3.637685 4.224879 0.000000 5.971262 6.022822 2.120360 3.290773 3.311175 2.229181 2.655046 1.104714 3.838591 3.350948 5.261982 7.402659 4.223860 4.378577 3.393559 2.379633 2.966690 2.379485 3.637662 1.783150 0.000000 2.602661 4.136416 2.211529 3.468003 3.885246 3.885240 3.243636 3.243694 2.192326 1.094156 2.883657 4.014068 4.333080 4.181865 4.905911 4.905949 4.181748 4.141128 3.230209 3.230370 4.141185 0.000000 2.056607 3.792950 6.165499 5.857763 6.716232 6.716032 6.844066 6.843966 4.450071 4.710319 3.317233 1.099122 5.994309 6.516326 7.746652 7.746483 6.515882 7.913248 6.692710 6.692645 7.913162 4.175406 0.000000 2.132400 2.708646 6.203599 5.243683 6.394732 6.030372 6.856469 6.527679 4.098148 4.791160 2.729603 1.103259 5.113164 6.284650 7.291599 6.981847 5.627094 7.902653 6.960592 6.392349 7.627398 4.617601 1.816522 0.000000 2.132397 2.708727 6.203613 5.243775 6.030607 6.394695 6.527760 6.856469 4.098183 4.791146 2.729581 1.103261 5.113287 5.627509 6.982112 7.291613 6.284448 7.627489 6.392310 6.960665 7.902636 4.617516 1.816523 1.796141 0.000000 C9H13NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,5,6,7,8,10,4,9,11,3,2,1/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s3s9;s1s2s9;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9473649 0.6002869 0.5608938 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= 4851 NPrTT= 24601 LenC2= 4621 LenP2D= 16219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.64D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.985928782675 -555.048530781722 -0.062601999047 -555.072121282970 -0.023590501248 -554.800167655080 0.271953627890 -555.182005642793 -0.381837987713 -555.200348788696 -0.018343145902 -555.202200721422 -0.001851932726 -555.202336839266 -0.000136117845 -555.202346216893 -0.000009377627 -555.202209078030 0.000137138863 -555.202209380443 -0.000000302413 -555.202209261103 0.000000119340 -555.202209513764 -0.000000252661 -555.202209544882 -0.000000031118 -555.202209545491 -0.000000000609 -555.202209545683 -0.000000000192 -555.202209545704 -0.000000000021 -555.202209545708 -0.000000000004 -555.202209546 18 5.524980228619e+02 -2.753481085103e+03 9.167460103525e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 1.76D+02 7.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 7.78D+01 2.47D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 2.66D-01 7.72D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 1.76D-04 3.02D-03. 43 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 1.03D-08 1.96D-05. 4 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 2.99D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 1.44D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 349 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.538 2.734 100.517 0.001 0.000 83.155 197.689 26.611 221.791 0.002 0.003 129.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT907.200S Fri May 5 10:37:43 2017 -18.80355 -18.75721 -13.99904 -10.02672 -9.94882 -9.93551 -9.92280 -9.92280 -9.92052 -9.91311 -9.89837 -9.89836 -1.00279 -0.92502 -0.86410 -0.73445 -0.70338 -0.67927 -0.65443 -0.58009 -0.56137 -0.55519 -0.50957 -0.47221 -0.45470 -0.44699 -0.42641 -0.41476 -0.40396 -0.39505 -0.37059 -0.36317 -0.35685 -0.35392 -0.34582 -0.33836 -0.32318 -0.31199 -0.30392 -0.27749 -0.27425 -0.25457 -0.23335 -0.22770 -0.17533 -0.08537 0.02885 0.04241 0.05881 0.09214 0.10137 0.11139 0.11441 0.11724 0.11868 0.12617 0.14274 0.15247 0.16059 0.16574 0.16948 0.17350 0.18335 0.19621 0.20902 0.21383 0.22071 0.23097 0.23766 0.24317 0.25607 0.26657 0.27596 0.27757 0.28210 0.29167 0.29489 0.30375 0.31953 0.31963 0.33618 0.34759 0.36142 0.37037 0.38769 0.39855 0.40309 0.40870 0.44142 0.44540 0.45109 0.47723 0.48292 0.51542 0.52795 0.53000 0.55517 0.58924 0.62195 0.63127 0.68562 0.69975 0.72876 0.77845 0.80026 0.80760 0.83213 0.84580 0.85052 0.86299 0.90018 0.94429 0.97982 0.98876 1.00153 1.01021 1.03298 1.04403 1.05704 1.08383 1.08935 1.10888 1.12577 1.16763 1.17886 1.19984 1.23800 1.23879 1.29418 1.33224 1.44337 1.66401 1.71268 1.73199 22.33657 22.50569 22.52593 22.58242 22.58885 22.62134 22.65753 22.68528 22.71341 31.56483 41.50951 41.55395 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.274631 -0.245593 -0.084811 -0.305086 -0.458797 -0.458817 -0.455847 -0.455831 0.328051 -0.308801 0.093966 -0.498888 0.274802 0.239060 0.216117 0.216120 0.239064 0.224734 0.251250 0.251245 0.224734 0.274356 0.232310 0.240649 0.240645 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.274631 -0.245593 -0.084811 -0.030284 -0.003620 -0.003634 0.020137 0.020148 0.328051 -0.034445 0.093966 0.214716 0.00000 -1.60678944e-01 -1.21534392e-01 -5.25265567e-06 1.30537993e+02 2.73384934e+00 1.00516714e+02 5.46017091e-04 4.70919159e-04 8.31548423e+01 -0.0011 -0.0005 -0.0005 9.7255 15.4019 21.2161 46.7615 78.1453 95.7740 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 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 46.2967 78.0639 95.7673 139.2068 140.1374 171.6409 265.6134 294.4390 310.1182 328.0189 418.9747 453.2084 470.1074 608.8638 621.4296 645.2944 722.8705 731.5877 785.1167 799.0716 820.8520 840.7458 869.2357 894.7127 911.2052 963.2584 972.3410 993.5225 1024.8641 1037.0579 1052.7818 1065.3856 1112.3299 1123.2821 1147.1596 1172.3923 1191.9848 1198.6977 1231.4734 1231.7681 1258.3259 1281.9607 1299.2547 1303.2168 1316.7453 1326.7516 1368.0479 1423.5487 1451.0962 1458.1723 1464.0814 1466.9017 1467.6987 1480.1767 1583.6810 1630.5827 2993.5828 2993.9496 3001.8113 3015.0908 3016.1641 3053.1567 3056.0334 3077.5056 3082.3809 3088.1617 3102.2185 3145.5616 3157.1873 3.9220 2.2026 1.4392 3.7923 1.9155 3.3098 2.9637 2.8447 3.0185 2.4163 2.5934 5.9299 5.4628 7.8931 3.2909 5.1365 4.8558 5.9416 2.8224 1.2825 2.7002 1.9632 2.9918 2.1247 4.5094 2.0227 3.7362 3.5444 3.1647 3.3074 4.0009 2.0257 1.2623 1.5465 1.4633 1.2601 1.3068 1.4021 1.1322 2.1123 1.3524 1.4347 1.4175 1.2534 1.2923 1.3131 2.3714 1.2149 1.0502 1.0776 1.0516 1.0830 1.0845 1.0918 7.9119 8.8691 1.0598 1.0602 1.0296 1.0609 1.0621 1.1038 1.1039 1.0882 1.1059 1.1062 1.1044 1.1046 1.0959 0.0050 0.0079 0.0078 0.0433 0.0222 0.0575 0.1232 0.1453 0.1710 0.1532 0.2682 0.7176 0.7113 1.7240 0.7488 1.2602 1.4950 1.8736 1.0250 0.4825 1.0719 0.8176 1.3319 1.0021 2.2060 1.1058 2.0812 2.0613 1.9585 2.0958 2.6127 1.3547 0.9202 1.1497 1.1346 1.0205 1.0939 1.1870 1.0116 1.8882 1.2617 1.3892 1.4098 1.2542 1.3202 1.3619 2.6149 1.4505 1.3029 1.3500 1.3281 1.3730 1.3765 1.4094 11.6914 13.8937 5.5958 5.5990 5.4662 5.6825 5.6929 6.0622 6.0744 6.0722 6.1910 6.2158 6.2619 6.4393 6.4363 1.4931 1.6900 0.0069 2.7025 1.0680 6.2145 8.7600 0.3710 15.9425 5.6580 0.1775 0.7341 2.0631 7.7510 0.0008 0.9330 23.8947 18.8652 4.6338 6.0936 7.1630 19.6795 1.8544 23.1082 0.5081 3.0532 12.4402 2.4161 4.3313 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