Gaussian 09 GINC-KIMIK2027 CBGUSER 000070778 EM64L-G09RevD.01 9-Jun-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:9,10,8,6,7,5,11,12,4,3,1,2/E:(1,2)(4,5)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s3s6;s2s3s7;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16603.inp" -scrdir="/scratch/" chk=000070778.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070778 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 11 12 27 5 6 7 8 9 10 13 11 14 15 12 16 17 18 19 20 21 22 23 24 25 26 1.231 1.2309 1.3888 1.3887 1.0164 1.5396 1.5344 1.5344 1.5406 1.5222 1.5223 1.0984 1.5111 1.0955 1.0971 1.5112 1.0971 1.0953 1.0929 1.0932 1.0969 1.0929 1.0978 1.0922 1.0927 1.0979 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 5 5 5 6 6 7 4 4 4 9 9 10 4 4 4 11 11 14 4 4 4 12 12 16 4 4 4 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 27 27 6 7 8 7 8 8 9 10 13 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 3 6 6 3 7 7 128.2317 115.8783 115.8761 108.9821 108.9771 108.1583 108.6363 111.0213 111.0225 110.1007 110.1057 109.6173 111.1033 107.9508 107.9013 113.3048 111.4246 111.0798 105.5528 107.0242 108.1308 113.3009 111.0597 111.4852 106.9919 105.6047 108.0716 113.5416 113.3963 110.5626 108.868 104.9136 104.8735 113.8656 108.7588 113.6392 105.3786 109.2444 105.2681 114.0422 108.7678 113.4961 105.4133 109.2318 105.1975 122.8593 121.3422 115.7417 122.853 121.343 115.7473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 27 27 11 11 27 27 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 10 10 10 13 13 13 4 4 4 9 9 9 13 13 13 4 4 14 14 15 15 4 4 16 16 17 17 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 1 6 1 6 2 7 2 7 9 10 13 9 10 13 9 10 13 11 14 15 11 14 15 11 14 15 12 16 17 12 16 17 12 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 3 1 3 1 3 2 3 2 3 2 3 -179.9358 -2.6483 1.485 178.7725 179.9357 2.6441 -1.4851 -178.7767 178.5803 -58.5829 59.9699 60.1789 -176.9843 -58.4316 -60.6197 62.2171 -179.2301 -172.031 69.1107 -51.5208 -53.4159 -172.2742 67.0943 68.9401 -49.9183 -170.5497 172.0271 51.5761 -69.0075 53.4088 -67.0422 172.3742 -68.9464 170.6026 50.019 -61.8935 63.0557 -179.4916 57.6291 -177.4217 -59.969 178.5893 -56.4615 60.9913 65.7758 -177.0615 -60.1741 -56.4732 60.6894 177.5769 -174.5962 -57.4335 59.4539 -64.3309 178.3491 61.6297 57.9152 -59.4048 -176.1242 176.0681 58.7482 -57.9712 -153.5817 29.086 -31.3915 151.2763 83.635 -93.6972 153.5862 -29.0778 -83.6813 93.6547 31.2873 -151.3766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5039 LenP2D= 17829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.98D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00240 0.00431 0.00470 0.00625 0.00688 0.01118 0.01390 0.01841 0.02824 0.03217 0.03517 0.03964 0.04348 0.04683 0.04729 0.05019 0.05242 0.05353 0.05362 0.05381 0.05389 0.05437 0.05699 0.05702 0.07601 0.08891 0.09784 0.09897 0.11576 0.13632 0.15506 0.15641 0.15927 0.15997 0.16000 0.16000 0.16000 0.16000 0.16008 0.16014 0.16053 0.17022 0.18517 0.20480 0.23433 0.24387 0.24990 0.26392 0.28042 0.28268 0.29363 0.30148 0.30219 0.31135 0.31827 0.33652 0.33918 0.33937 0.33982 0.34007 0.34037 0.34197 0.34300 0.34455 0.34481 0.34490 0.34525 0.34547 0.35062 0.43947 0.44931 0.46973 0.85642 0.90687 RFO step: Lambda=-2.45461241D-07. 1 2 0.00084317 0.00000053 0.00000055 0.00000026 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 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 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 2.38026 2.38024 2.66665 2.66669 1.94250 2.98440 2.94441 2.94451 2.93349 2.92733 2.92737 2.10422 2.87882 2.08295 2.09886 2.87878 2.09885 2.08293 2.08670 2.08663 2.08903 2.08917 2.08862 2.08638 2.08919 2.08864 2.08638 2.22042 2.03126 2.03131 1.90017 1.90016 1.95630 1.87718 1.91418 1.91408 1.98187 1.98190 1.84232 1.90739 1.87153 1.87114 2.00896 1.94995 1.91521 1.85173 1.86945 1.86090 2.00875 1.91505 1.95025 1.86952 1.85167 1.86095 1.94177 1.94166 1.94409 1.88663 1.87317 1.87331 1.94544 1.91581 1.96765 1.87139 1.88729 1.87233 1.94580 1.91582 1.96729 1.87132 1.88729 1.87239 2.09582 2.16063 2.02653 2.09584 2.16078 2.02636 3.12579 -0.03700 0.00611 3.12651 -3.12513 0.03782 -0.00545 -3.12569 3.06878 -1.02111 1.02361 1.02708 -3.06281 -1.01810 -1.09360 1.09970 -3.13877 -2.94415 1.22576 -0.83437 -0.88785 -3.00112 1.22192 1.19275 -0.92052 -2.98065 2.94496 0.83534 -1.22495 0.88866 -1.22096 3.00194 -1.19201 2.98156 0.92127 -1.05137 1.05328 -3.14059 1.06138 -3.11716 -1.02784 3.11915 -1.05938 1.02993 1.14160 -3.07083 -0.98474 -1.09080 0.97996 3.06605 -3.11350 -1.04274 1.04334 -1.13357 3.07871 0.99277 1.09881 -0.97209 -3.05803 3.12176 1.05086 -1.03508 -2.67147 0.49220 -0.50554 2.65813 1.47715 -1.64237 2.67006 -0.49377 -1.47883 1.64052 0.50392 -2.65992 0.00004 0.00005 0.00004 0.00003 0.00005 -0.00007 0.00007 0.00006 -0.00003 0.00009 0.00009 -0.00001 0.00008 0.00001 0.00002 0.00008 0.00002 0.00001 0.00000 0.00001 0.00012 0.00000 0.00011 0.00006 -0.00001 0.00011 0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00006 0.00013 0.00007 0.00007 0.00005 0.00010 0.00010 0.00002 0.00022 0.00003 0.00000 0.00022 0.00000 0.00003 0.00001 0.00001 0.00009 0.00001 0.00010 0.00004 0.00001 0.00010 0.00004 0.00001 0.00000 -0.00001 -0.00007 -0.00008 -0.00010 0.00009 0.00008 0.00008 -0.00004 -0.00004 -0.00001 -0.00004 0.00007 0.00008 0.00002 0.00002 -0.00005 0.00007 -0.00010 0.00003 0.00003 -0.00005 0.00002 -0.00010 0.00007 0.00003 0.00006 0.00006 0.00001 0.00006 -0.00010 -0.00011 0.00015 0.00000 0.00003 -0.00011 0.00004 -0.00013 0.00015 0.00000 0.00003 -0.00010 0.00004 -0.00014 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00011 0.00006 -0.00002 0.00016 0.00010 -0.00007 0.00001 -0.00016 0.00011 -0.00002 0.00005 0.00008 -0.00005 0.00002 0.00010 -0.00003 0.00004 0.00030 0.00018 0.00016 0.00023 0.00010 0.00008 0.00042 0.00030 0.00028 -0.00030 -0.00016 -0.00018 -0.00023 -0.00009 -0.00010 -0.00043 -0.00028 -0.00030 0.00002 0.00018 0.00009 -0.00008 0.00008 -0.00001 0.00013 0.00029 0.00020 0.00022 0.00018 0.00003 0.00035 0.00030 0.00015 0.00024 0.00020 0.00005 -0.00021 -0.00017 -0.00001 -0.00033 -0.00029 -0.00014 -0.00022 -0.00019 -0.00003 0.00003 -0.00015 0.00012 -0.00006 0.00015 -0.00003 -0.00001 0.00016 -0.00013 0.00005 -0.00010 0.00007 0.00004 0.00004 0.00005 0.00004 0.00005 -0.00041 0.00016 0.00014 -0.00014 0.00019 0.00020 -0.00004 0.00000 0.00001 0.00007 0.00001 0.00007 0.00001 -0.00002 0.00001 0.00027 -0.00003 0.00023 0.00013 -0.00004 0.00022 0.00013 0.00014 -0.00006 -0.00008 0.00022 0.00018 0.00022 0.00006 -0.00034 -0.00035 0.00001 0.00003 0.00031 0.00009 -0.00029 -0.00018 -0.00013 -0.00010 -0.00009 0.00013 0.00009 0.00012 -0.00010 -0.00004 -0.00020 0.00009 0.00015 0.00013 0.00005 0.00004 -0.00033 0.00032 -0.00001 -0.00005 0.00024 -0.00004 -0.00005 -0.00013 0.00012 -0.00015 0.00011 -0.00003 0.00007 -0.00010 0.00012 -0.00018 0.00015 -0.00008 -0.00008 0.00015 -0.00011 -0.00004 -0.00055 -0.00056 0.00003 0.00002 0.00050 0.00042 -0.00009 -0.00017 -0.00075 -0.00058 -0.00059 -0.00104 -0.00088 -0.00088 -0.00087 -0.00071 -0.00072 -0.00059 -0.00059 -0.00062 -0.00022 -0.00022 -0.00025 -0.00079 -0.00079 -0.00083 0.00047 0.00045 0.00044 0.00008 0.00006 0.00005 0.00064 0.00062 0.00062 -0.00065 -0.00018 -0.00044 -0.00045 0.00002 -0.00024 -0.00079 -0.00032 -0.00058 -0.00123 -0.00127 -0.00152 -0.00135 -0.00139 -0.00164 -0.00103 -0.00107 -0.00132 -0.00138 -0.00130 -0.00109 -0.00127 -0.00119 -0.00098 -0.00166 -0.00158 -0.00137 0.00039 0.00040 0.00028 0.00029 0.00052 0.00052 -0.00020 -0.00012 -0.00025 -0.00017 0.00000 0.00009 0.00004 0.00005 0.00007 0.00006 0.00011 -0.00028 0.00024 0.00021 -0.00009 0.00030 0.00031 -0.00002 0.00022 0.00003 0.00007 0.00023 0.00007 0.00003 -0.00001 0.00002 0.00036 -0.00002 0.00032 0.00017 -0.00003 0.00031 0.00017 0.00014 -0.00007 -0.00009 0.00015 0.00010 0.00013 0.00015 -0.00026 -0.00026 -0.00004 -0.00001 0.00031 0.00005 -0.00022 -0.00011 -0.00011 -0.00008 -0.00014 0.00020 0.00000 0.00015 -0.00007 -0.00009 -0.00018 -0.00001 0.00022 0.00016 0.00011 0.00010 -0.00032 0.00038 -0.00011 -0.00016 0.00039 -0.00004 -0.00002 -0.00024 0.00016 -0.00028 0.00026 -0.00003 0.00010 -0.00021 0.00016 -0.00032 0.00012 -0.00007 -0.00004 0.00011 -0.00011 0.00000 -0.00067 -0.00050 0.00001 0.00018 0.00060 0.00035 -0.00008 -0.00033 -0.00063 -0.00060 -0.00054 -0.00096 -0.00092 -0.00086 -0.00078 -0.00074 -0.00068 -0.00028 -0.00041 -0.00046 0.00000 -0.00012 -0.00018 -0.00037 -0.00050 -0.00055 0.00016 0.00029 0.00027 -0.00015 -0.00003 -0.00005 0.00022 0.00034 0.00032 -0.00063 0.00000 -0.00035 -0.00053 0.00010 -0.00025 -0.00066 -0.00003 -0.00038 -0.00101 -0.00109 -0.00149 -0.00101 -0.00109 -0.00149 -0.00079 -0.00088 -0.00127 -0.00159 -0.00147 -0.00110 -0.00160 -0.00148 -0.00112 -0.00189 -0.00177 -0.00141 0.00042 0.00024 0.00040 0.00023 0.00067 0.00049 -0.00022 0.00005 -0.00038 -0.00012 -0.00010 0.00016 2.38030 2.38029 2.66672 2.66675 1.94261 2.98412 2.94465 2.94472 2.93340 2.92763 2.92768 2.10420 2.87904 2.08298 2.09893 2.87901 2.09893 2.08297 2.08669 2.08666 2.08939 2.08916 2.08894 2.08655 2.08916 2.08895 2.08655 2.22057 2.03120 2.03122 1.90032 1.90027 1.95643 1.87733 1.91392 1.91381 1.98183 1.98189 1.84263 1.90744 1.87131 1.87103 2.00885 1.94987 1.91507 1.85193 1.86945 1.86105 2.00868 1.91496 1.95007 1.86951 1.85189 1.86110 1.94188 1.94176 1.94377 1.88702 1.87306 1.87315 1.94583 1.91577 1.96763 1.87115 1.88745 1.87205 1.94606 1.91579 1.96739 1.87111 1.88745 1.87206 2.09593 2.16055 2.02649 2.09595 2.16067 2.02636 3.12513 -0.03750 0.00612 3.12669 -3.12454 0.03816 -0.00554 -3.12602 3.06815 -1.02171 1.02306 1.02612 -3.06374 -1.01897 -1.09437 1.09896 -3.13946 -2.94443 1.22536 -0.83483 -0.88785 -3.00125 1.22175 1.19238 -0.92102 -2.98121 2.94512 0.83563 -1.22468 0.88850 -1.22099 3.00188 -1.19179 2.98190 0.92159 -1.05200 1.05329 -3.14093 1.06084 -3.11706 -1.02809 3.11849 -1.05941 1.02956 1.14059 -3.07192 -0.98623 -1.09180 0.97887 3.06456 -3.11429 -1.04362 1.04207 -1.13516 3.07724 0.99167 1.09721 -0.97358 -3.05915 3.11988 1.04909 -1.03648 -2.67105 0.49244 -0.50514 2.65835 1.47782 -1.64188 2.66985 -0.49372 -1.47922 1.64040 0.50381 -2.65976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000028 0.004257 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.568551e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 11 12 27 5 6 7 8 9 10 13 11 14 15 12 16 17 18 19 20 21 22 23 24 25 26 1.2596 1.2596 1.4111 1.4111 1.0279 1.5793 1.5581 1.5582 1.5523 1.5491 1.5491 1.1135 1.5234 1.1022 1.1107 1.5234 1.1107 1.1022 1.1042 1.1042 1.1055 1.1055 1.1052 1.1041 1.1056 1.1053 1.1041 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 11 11 12 5 5 5 6 6 7 4 4 4 9 9 10 4 4 4 11 11 14 4 4 4 12 12 16 4 4 4 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 27 27 6 7 8 7 8 8 9 10 13 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 3 6 6 3 7 7 127.2208 116.3829 116.3854 108.8718 108.8714 112.0877 107.5546 109.6742 109.6685 113.5528 113.5543 105.5574 109.2854 107.2307 107.2082 115.1047 111.7236 109.7332 106.0961 107.1114 106.6215 115.0931 109.7244 111.7412 107.1157 106.0927 106.6243 111.2553 111.2489 111.3884 108.0962 107.3249 107.3327 111.4654 109.7677 112.7383 107.2226 108.1336 107.2764 111.4859 109.7686 112.7174 107.2187 108.1338 107.2798 120.0814 123.7949 116.1117 120.0827 123.8033 116.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 27 27 11 11 27 27 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 10 10 10 13 13 13 4 4 4 9 9 9 13 13 13 4 4 14 14 15 15 4 4 16 16 17 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 1 6 1 6 2 7 2 7 9 10 13 9 10 13 9 10 13 11 14 15 11 14 15 11 14 15 12 16 17 12 16 17 12 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 3 1 3 1 3 2 3 2 3 2 179.0948 -2.1199 0.3503 179.1355 -179.057 2.1667 -0.3125 -179.0888 175.8283 -58.5051 58.6484 58.8471 -175.4864 -58.3329 -62.6586 63.008 -179.8385 -168.6875 70.2311 -47.806 -50.8703 -171.9517 70.0111 68.3397 -52.7418 -170.7789 168.7338 47.8616 -70.1843 50.9163 -69.9558 171.9983 -68.2973 170.8306 52.7847 -60.2389 60.3487 -179.9423 60.8124 -178.6 -58.891 178.7142 -60.6982 59.0107 65.4089 -175.9455 -56.4215 -62.498 56.1475 175.6715 -178.3904 -59.7448 59.7792 -64.9489 176.397 56.8817 62.9572 -55.6969 -175.2122 178.8639 60.2098 -59.3056 -153.0641 28.2008 -28.9653 152.2995 84.6344 -94.1008 152.9833 -28.291 -84.7309 93.9948 28.8724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:9,10,8,6,7,5,11,12,4,3,1,2/E:(1,2)(4,5)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s3s6;s2s3s7;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.603323 0.000000 2.301993 2.301790 0.000000 3.654395 3.654279 2.806327 0.000000 4.877819 4.877691 4.268041 1.539620 0.000000 2.394604 4.148238 2.456642 1.534440 2.502364 0.000000 4.148472 2.394589 2.456727 1.534389 2.502243 2.492712 0.000000 4.050675 4.050642 3.307280 1.540622 2.494467 2.534565 2.534541 0.000000 6.142313 5.124309 5.135490 2.509685 1.522233 3.854777 2.940815 2.932486 0.000000 5.108497 6.143264 5.128275 2.509835 1.522322 2.924132 3.854229 2.950048 2.510651 0.000000 1.231011 3.607995 1.388753 2.544162 3.870527 1.511141 2.917680 3.125486 5.046402 4.373412 0.000000 3.608127 1.230912 1.388697 2.544116 3.870460 2.917547 1.511208 3.125500 4.386383 5.044500 2.498812 0.000000 5.086557 5.073796 4.497077 2.170817 1.098398 2.733007 2.720180 3.456507 2.134082 2.133515 4.101625 4.093056 0.000000 2.510728 5.118295 3.285239 2.186930 2.834075 1.095498 3.460160 2.721377 4.230005 2.651818 2.090790 3.894897 3.205374 0.000000 2.841712 4.512215 2.960778 2.183826 2.686432 1.097102 2.802957 3.489855 4.113437 3.178050 2.111387 3.335672 2.457273 1.775321 0.000000 4.511538 2.841540 2.960093 2.183496 2.686369 2.802193 1.097060 3.489699 3.205251 4.104797 3.334930 2.110990 2.442016 3.831543 2.668114 0.000000 5.119180 2.511172 3.285957 2.187464 2.833798 3.460511 1.095264 2.722966 2.669174 4.238473 3.895622 2.091370 3.185614 4.322226 3.831975 1.774432 0.000000 4.212252 5.087175 4.039011 2.216500 2.792768 2.811985 3.508977 1.092870 3.356089 2.639823 3.526191 4.104977 3.805431 2.550560 3.783884 4.362697 3.762283 0.000000 5.081568 4.193788 4.025946 2.214968 2.800238 3.507938 2.801158 1.093177 2.627268 3.396332 4.097883 3.510407 3.803854 3.764484 4.362261 3.775719 2.539624 1.778232 0.000000 3.621328 3.632898 2.784790 2.182589 3.462221 2.786747 2.794921 1.096868 3.933042 3.940804 2.802948 2.811114 4.314601 3.024498 3.827397 3.833504 3.039401 1.736232 1.736008 0.000000 6.389936 5.386751 5.413252 2.849799 2.204075 4.257761 3.425014 2.659721 1.092936 2.785824 5.340493 4.701905 3.077979 4.486258 4.745577 3.959050 3.006379 2.958170 2.065378 3.651700 0.000000 7.001360 6.124626 6.129958 3.457482 2.144122 4.640282 3.911559 3.934464 1.097829 2.743170 5.948823 5.398307 2.429821 4.916431 4.736970 3.971241 3.655676 4.187149 3.631850 4.975692 1.742450 0.000000 6.394307 4.563461 5.026226 2.801654 2.200804 4.209599 2.618606 3.350244 1.092238 3.485597 5.212860 4.035325 2.512851 4.809133 4.395322 2.773344 2.071402 4.032935 2.927022 4.178447 1.781686 1.740615 0.000000 5.336490 6.393521 5.390651 2.840762 2.206089 3.382167 4.260607 2.669753 2.799144 1.092691 4.662370 5.335573 3.079446 2.946685 3.911871 4.742404 4.508802 2.053152 3.013655 3.647110 2.630381 3.120358 3.830399 0.000000 6.120596 7.001804 6.128252 3.458141 2.144379 3.907642 4.640158 3.940585 2.732890 1.097915 5.395128 5.948489 2.438011 3.652580 3.962939 4.733833 4.919012 3.628596 4.211483 4.976328 3.085291 2.506012 3.736015 1.742726 0.000000 4.560595 6.394457 5.025097 2.811256 2.199287 2.609276 4.205609 3.394564 3.484132 1.092413 4.032211 5.211940 2.500936 2.077882 2.732547 4.371700 4.814607 2.988225 4.091641 4.210591 3.823818 3.736298 4.361934 1.781490 1.740003 0.000000 2.503278 2.503020 1.016406 3.803479 5.281302 3.372183 3.372244 4.131405 6.110449 6.103455 2.047896 2.047822 5.503109 4.092779 3.835999 3.835323 4.093528 4.823142 4.808624 3.421315 6.337665 7.121597 5.952400 6.314145 7.119959 5.952580 0.000000 1.3496813 0.7561205 0.5495237 -9.93099 -9.91449 -9.91443 -9.91193 -9.89183 -9.88691 -9.88685 -0.99846 -0.98211 -0.87766 -0.79090 -0.71466 -0.68807 -0.65337 -0.63086 -0.59979 -0.58884 -0.53197 -0.49781 -0.45579 -0.45416 -0.44520 -0.42268 -0.41904 -0.39770 -0.38628 -0.37778 -0.37078 -0.36295 -0.36218 -0.34053 -0.33544 -0.32987 -0.32286 -0.31876 -0.29883 -0.29464 -0.29022 -0.25865 -0.23117 -0.21697 -0.07342 -0.01130 0.05980 0.07821 0.08887 0.09018 0.09405 0.09685 0.10529 0.10772 0.13207 0.13470 0.13636 0.15324 0.15412 0.16368 0.16428 0.17046 0.18006 0.18063 0.19327 0.20420 0.20567 0.22245 0.23107 0.23642 0.25686 0.25936 0.28258 0.28812 0.30031 0.31036 0.31923 0.32378 0.33519 0.33935 0.35827 0.36952 0.38538 0.39218 0.39698 0.40594 0.42082 0.44004 0.44942 0.47560 0.47778 0.48948 0.51024 0.51897 0.52419 0.54138 0.55475 0.57525 0.58558 0.60680 0.62840 0.69679 0.73278 0.75377 0.77250 0.79757 0.80141 0.81654 0.86686 0.88219 0.88348 0.92043 0.94272 0.96322 0.97801 1.00296 1.01561 1.04141 1.06531 1.09328 1.10390 1.11929 1.12247 1.15920 1.17418 1.20004 1.22623 1.24795 1.28362 1.30330 1.33820 1.39203 1.39661 1.43534 1.66046 1.69046 22.38022 22.46150 22.52869 22.60133 22.65192 22.65404 22.65663 22.66760 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13248 0.85919 0.97468 0.84398 1.26111 1.12376 1.01000 0.36512 0.26818 0.35566 1.13248 0.85920 0.97468 0.84384 1.26030 1.12447 1.01017 0.36440 0.26875 0.35597 1.15918 0.83099 0.83860 0.69029 1.01346 0.99099 1.13449 0.20866 -0.00378 0.45610 1.17432 0.81401 0.72214 0.48943 0.87878 0.84871 0.86591 0.00279 -0.10692 -0.12022 1.17430 0.81406 0.72442 0.55238 0.86323 0.86699 0.90371 0.04086 -0.02930 0.13278 1.17419 0.81407 0.72546 0.65760 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-262.7878 0.6191 -17.2891 -0.0183 0.2198 1.3198 -0.3558 -527.3432 -317.7506 -181.5604 -0.0490 3.7714 -0.1199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:9,10,8,6,7,5,11,12,4,3,1,2/E:(1,2)(4,5)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s3s6;s2s3s7;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.628043 0.000000 2.315088 2.315109 0.000000 3.747455 3.747142 2.883781 0.000000 4.997654 4.997593 4.362014 1.579278 0.000000 2.458031 4.204494 2.490851 1.558115 2.552190 0.000000 4.204292 2.458098 2.490715 1.558168 2.552227 2.513987 0.000000 4.113047 4.111640 3.356916 1.552337 2.597610 2.542853 2.542806 0.000000 6.332527 5.331187 5.312746 2.617044 1.549078 3.958354 3.053907 3.154162 0.000000 5.328177 6.332286 5.311090 2.617082 1.549097 3.050431 3.958190 3.157714 2.526746 0.000000 1.259580 3.645134 1.411130 2.600506 3.943577 1.523405 2.945490 3.160389 5.194927 4.536946 0.000000 3.645142 1.259567 1.411149 2.600367 3.943575 2.945702 1.523386 3.159667 4.539590 5.194282 2.528176 0.000000 5.108562 5.106422 4.482675 2.162706 1.113504 2.711483 2.708768 3.516444 2.159036 2.158753 4.073030 4.071495 0.000000 2.583873 5.186660 3.332599 2.216758 2.895111 1.102248 3.493185 2.750736 4.347882 2.803247 2.113484 3.938992 3.211348 0.000000 2.919124 4.583497 3.005312 2.197708 2.683354 1.110670 2.830720 3.503865 4.143827 3.214286 2.133080 3.372040 2.376078 1.774519 0.000000 4.581794 2.919895 3.004404 2.197637 2.683664 2.830106 1.110666 3.503823 3.220671 4.142113 3.370666 2.133116 2.372957 3.864022 2.695980 0.000000 5.187077 2.583593 3.332804 2.217019 2.894984 3.493346 1.102240 2.751265 2.806545 4.349501 3.939243 2.113415 3.206937 4.370732 3.864461 1.774542 0.000000 4.286333 5.160164 4.100285 2.207243 2.861835 2.806352 3.516691 1.104234 3.537089 2.833265 3.564934 4.149720 3.850766 2.561082 3.776093 4.367649 3.790981 0.000000 5.160916 4.282773 4.098926 2.207136 2.862599 3.516609 2.805227 1.104199 2.829870 3.543851 4.149636 3.562502 3.849837 3.790859 4.367655 3.775503 2.560366 1.787749 0.000000 3.666845 3.666419 2.820955 2.209856 3.565489 2.793250 2.794137 1.105468 4.159634 4.161687 2.832592 2.832629 4.354516 3.057561 3.845481 3.845987 3.059732 1.780005 1.780065 0.000000 6.598752 5.601682 5.608803 2.931805 2.208001 4.356255 3.517731 2.884274 1.105544 2.807965 5.504885 4.864165 3.097019 4.602912 4.777351 3.968117 3.115835 3.147485 2.284702 3.897667 0.000000 7.173034 6.328790 6.289798 3.564328 2.186166 4.733496 4.026811 4.167963 1.105248 2.729880 6.077682 5.541824 2.484549 5.026445 4.745327 3.985378 3.807832 4.390972 3.858587 5.211129 1.779711 0.000000 6.547257 4.745147 5.167590 2.880622 2.222776 4.289460 2.710353 3.513947 1.104066 3.511616 5.329057 4.157225 2.528611 4.902868 4.420539 2.772991 2.195398 4.163820 3.079357 4.350466 1.789126 1.779138 0.000000 5.589393 6.597354 5.601929 2.928454 2.208283 3.506531 4.355892 2.884385 2.812091 1.105553 4.853853 5.501978 3.097065 3.100849 3.955762 4.776282 4.607171 2.281031 3.156001 3.895138 2.641360 3.115538 3.850051 0.000000 6.329564 7.173074 6.290203 3.564598 2.186203 4.027268 4.733599 4.168389 2.726272 1.105260 5.542413 6.077883 2.487363 3.808848 3.985005 4.745562 5.026252 3.858135 4.392735 5.211098 3.103866 2.461997 3.740364 1.779684 0.000000 4.745663 6.547760 5.168059 2.883777 2.222534 2.709340 4.289129 3.525269 3.511189 1.104066 4.157495 5.329431 2.524912 2.198646 2.763383 4.415282 4.904551 3.094754 4.176734 4.360058 3.848234 3.740704 4.397356 1.789135 1.779186 0.000000 2.504967 2.505041 1.027928 3.893429 5.388294 3.417851 3.417760 4.195916 6.306572 6.304902 2.082564 2.082608 5.495845 4.151466 3.892604 3.891727 4.151756 4.904658 4.903173 3.474743 6.560648 7.298522 6.110796 6.553418 7.298937 6.111478 0.000000 1.3252455 0.7086025 0.5231498 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5029 LenP2D= 17715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.22D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.076397378348 -555.962726887871 0.113670490477 -556.343238587308 -0.380511699437 -556.432539074885 -0.089300487577 -556.451695676845 -0.019156601960 -556.461633579689 -0.009937902844 -556.461916525715 -0.000282946025 -556.461919462316 -0.000002936601 -556.461718317215 0.000201145101 -556.461717169262 0.000001147953 -556.461719045392 -0.000001876130 -556.461719135967 -0.000000090575 -556.461719144431 -0.000000008463 -556.461719145798 -0.000000001367 -556.461719145939 -0.000000000142 -556.461719145932 0.000000000007 -556.461719145938 -0.000000000005 -556.461719146 17 5.545391314718e+02 -2.819641474209e+03 9.475005647102e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45687839e+00 1.88286445e-03 -2.20358781e-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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029097644 -0.030783364 0.007197693 -0.029298565 0.030846087 0.007038118 -0.016368395 -0.000085918 0.004892816 0.007642176 -0.000035430 -0.001392673 -0.000957164 -0.000191996 0.009247982 -0.004216498 0.002071478 0.009061648 -0.004224967 -0.002170396 0.008857649 -0.018514954 0.000301729 0.007110150 0.020367153 0.004513365 -0.008548692 0.020269156 -0.004593612 -0.009010389 0.028853803 0.012134602 -0.010531999 0.029046395 -0.012013253 -0.010361373 -0.003023740 0.000066281 -0.007934253 0.001226109 -0.003690589 -0.000747667 0.002600506 -0.000695493 -0.007479708 0.002590329 0.000598959 -0.007524078 0.001241310 0.003834503 -0.000635670 0.004930679 -0.004441768 -0.000668057 0.004698498 0.004392800 -0.000650091 -0.007794427 -0.000124874 0.002706673 -0.001609514 -0.000475697 0.006620839 0.006775201 0.000480172 -0.002579411 -0.004813513 0.005513893 -0.000485974 -0.001766612 0.000319201 0.006786201 0.006819552 -0.000331161 -0.002394012 -0.004688122 -0.005432543 -0.000698750 -0.010686751 -0.000006978 0.002123028 0.030846087 0.010400373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -556.475206704957 -556.475302580518 -0.000095875562 -556.475301867740 0.000000712779 -556.475303156561 -0.000001288821 -556.475303781666 -0.000000625105 -556.475303812053 -0.000000030387 -556.475303812555 -0.000000000502 -556.475303812579 -0.000000000024 -556.475303812584 -0.000000000005 -556.475303813 9 5.537269820868e+02 -2.789910908231e+03 9.331488210769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -18.761879 -18.761867 -14.056277 -10.028791 -10.028781 -9.942465 -9.923429 -9.923417 -9.922269 -9.898197 -9.895151 -9.895134 -0.983344 -0.966110 -0.864116 -0.780926 -0.710411 -0.685578 -0.651842 -0.626504 -0.590333 -0.585804 -0.528402 -0.496988 -0.453258 -0.448295 -0.438303 -0.417586 -0.414745 -0.396499 -0.381495 -0.373827 -0.366306 -0.364510 -0.359671 -0.351602 -0.340713 -0.328466 -0.318100 -0.316208 -0.302189 -0.293704 -0.289673 -0.254156 -0.234712 -0.217130 -0.080827 -0.022435 0.052604 0.074212 0.085234 0.086334 0.092145 0.098451 0.100362 0.104591 0.120791 0.128789 0.130284 0.141971 0.150236 0.152906 0.155284 0.163963 0.168867 0.170319 0.188829 0.193327 0.198679 0.209366 0.220676 0.226515 0.241942 0.252965 0.266137 0.279318 0.294383 0.294618 0.312171 0.316092 0.326160 0.330459 0.352819 0.358543 0.372459 0.383642 0.384479 0.395960 0.403882 0.414606 0.424677 0.458277 0.464391 0.472102 0.481845 0.492632 0.518623 0.525059 0.540866 0.566052 0.583965 0.596630 0.616835 0.689268 0.729468 0.747002 0.784186 0.795652 0.796396 0.807007 0.852268 0.868601 0.883251 0.905830 0.939824 0.948540 0.961918 0.991481 1.008887 1.034883 1.047036 1.068046 1.083340 1.107526 1.124500 1.141036 1.144405 1.184130 1.197255 1.229466 1.266319 1.281039 1.331243 1.381478 1.389689 1.411033 1.659717 1.688170 22.367184 22.450072 22.520863 22.585314 22.638487 22.641611 22.648887 22.659246 22.679080 31.453120 41.532646 41.538004 29.117140 29.117151 22.043221 15.956967 15.957646 15.960667 15.954157 15.955284 15.959597 15.955885 15.955769 15.957305 2.405751 2.625497 2.262694 1.360262 1.388858 1.625244 1.388542 1.383271 1.816532 1.382736 1.429703 1.355084 1.379455 1.198730 0.988313 1.095849 1.155871 1.906987 1.466604 1.996645 1.531144 1.307002 1.238386 1.110422 1.098434 1.382990 1.236413 1.489078 1.411254 1.404893 1.227071 2.187159 2.298737 2.437087 2.175649 2.120918 1.225522 1.237061 1.021362 1.209945 1.108685 1.086858 1.228109 1.030284 1.609509 1.324300 1.371183 1.498598 1.147874 1.314027 1.276086 1.306702 1.342215 0.962141 1.266717 1.274835 1.708400 2.088834 1.237660 1.378511 1.508979 1.453994 1.131175 1.589261 1.714319 1.875334 1.549974 1.723167 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85915 0.97701 0.85748 1.24069 1.12614 1.00409 0.36464 0.28934 0.36344 1.13254 0.85915 0.97702 0.85744 1.24047 1.12644 1.00401 0.36448 0.28959 0.36334 1.15925 0.83098 0.83777 0.71196 1.00167 0.97855 1.12850 0.21121 0.02094 0.46359 1.17441 0.81402 0.72098 0.52519 0.85933 0.83395 0.86062 0.01545 -0.08395 -0.08841 1.17438 0.81409 0.72247 0.57871 0.84519 0.85667 0.89220 0.03238 -0.01509 0.12660 1.17424 0.81410 0.72397 0.66664 0.85043 0.91956 0.92110 0.09789 0.15115 0.23222 1.17424 0.81410 0.72398 0.66644 0.85040 0.91951 0.92113 0.09817 0.15110 0.23219 1.17422 0.81426 0.71970 0.73965 0.92614 0.92809 0.86108 0.23541 0.24008 0.13443 1.17424 0.81429 0.72195 0.71460 0.90362 0.88693 0.91800 0.21149 0.17435 0.23123 1.17424 0.81429 0.72194 0.71470 0.90372 0.88674 0.91808 0.21116 0.17375 0.23189 1.17460 0.81400 0.79585 0.26620 0.91449 0.83018 0.71400 0.15894 0.04919 0.16678 1.17460 0.81400 0.79587 0.26606 0.91447 0.83013 0.71406 0.15878 0.04929 0.16671 0.51626 0.29114 0.50896 0.23082 0.50578 0.24716 0.50577 0.24724 0.50896 0.23121 0.51135 0.26310 0.51137 0.26263 0.51121 0.25779 0.51099 0.27111 0.51041 0.27090 0.51420 0.25374 0.51099 0.27127 0.51038 0.27097 0.51421 0.25351 0.48215 0.16681 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.214511 -0.214471 -0.344422 0.368412 -0.027601 -0.551295 -0.551267 -0.773070 -0.750698 -0.750516 0.115770 0.116027 0.192600 0.260227 0.247068 0.246992 0.259834 0.225559 0.226001 0.230998 0.217909 0.218692 0.232063 0.217738 0.218643 0.232276 0.351040 0.00000 1.61753117e+00 7.47310759e-04 -2.18102598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1114 0.0019 -0.5544 4.1486 -77.4555 -89.2301 -70.7783 0.0053 -0.2819 -0.0268 1.6991 -10.0755 8.3764 0.0053 -0.2819 -0.0268 -22.3036 -0.0224 -6.9583 36.1186 -0.0517 -1.5113 -10.1402 -0.0356 -2.3469 0.0571 -1736.0403 -982.6182 -274.6209 0.1280 -18.5618 -0.0826 -0.7127 3.2890 -0.5746 -558.5297 -338.0860 -185.8510 -0.4162 3.1425 -0.0389 0 -556.4753038 5.03E-9 5.451E-5 1.2632403,-7.4908823,6.227642,0.0039104,-0.2095816,-0.0199107 C01 [X(C9H15N1O2)] 1.6175312 0.0007473 -0.2181026 @ -0.000001599 -0.000043444 0.000008288 -0.000003315 0.000049575 0.000004004 0.000068091 0.000002805 -0.000042893 0.000140636 0.000001773 -0.000003232 -0.000173933 -0.000002624 -0.000035002 0.000027224 -0.000102765 0.000015299 0.000027425 0.000098745 0.000013764 0.000149452 -0.000012924 -0.000060317 -0.000087583 -0.000003979 0.000143985 -0.000081616 -0.000000109 0.000133905 -0.000082742 0.000016406 -0.000024716 -0.000085354 -0.000031771 -0.000026810 0.000045294 0.000013149 0.000006995 0.000020198 0.000000075 0.000009293 0.000004528 0.000019790 -0.000026466 0.000002871 -0.000015410 -0.000028330 0.000026479 -0.000005134 0.000014770 -0.000037752 -0.000015847 -0.000000705 -0.000034463 0.000024779 0.000003972 -0.000125413 0.000003911 0.000028467 0.000025367 0.000015778 0.000000458 0.000104490 0.000010938 -0.000024741 -0.000005373 0.000049884 -0.000039678 0.000033104 0.000001757 -0.000003984 0.000094383 -0.000021605 -0.000039220 -0.000003877 -0.000055250 -0.000022665 -0.000046522 0.000001499 -0.000004442 154.10179999999997 AuxInfo=1/0/N:9,10,8,6,7,5,11,12,4,3,1,2/E:(1,2)(4,5)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s3s6;s2s3s7;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000070778 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:9,10,8,6,7,5,11,12,4,3,1,2/E:(1,2)(4,5)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s3s6;s2s3s7;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13109.inp" -scrdir="/scratch/" chk=000070778-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 000070778 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000169 0.000054 0.014653 0.003875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.825224e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.5597785253 150 348 150 46 46 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 27 27 27 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 0 154.10179999999997 AuxInfo=1/0/N:9,10,8,6,7,5,11,12,4,3,1,2/E:(1,2)(4,5)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s3s6;s2s3s7;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.628043 0.000000 2.315088 2.315109 0.000000 3.747454 3.747142 2.883780 0.000000 4.997654 4.997594 4.362015 1.579279 0.000000 2.458030 4.204494 2.490851 1.558115 2.552191 0.000000 4.204291 2.458099 2.490715 1.558167 2.552227 2.513987 0.000000 4.113047 4.111641 3.356916 1.552337 2.597610 2.542853 2.542806 0.000000 6.332527 5.331188 5.312746 2.617045 1.549079 3.958355 3.053907 3.154162 0.000000 5.328177 6.332286 5.311090 2.617083 1.549097 3.050431 3.958190 3.157714 2.526746 0.000000 1.259580 3.645135 1.411131 2.600506 3.943577 1.523405 2.945490 3.160389 5.194928 4.536946 0.000000 3.645142 1.259567 1.411149 2.600367 3.943576 2.945703 1.523386 3.159667 4.539590 5.194283 2.528177 0.000000 5.108562 5.106423 4.482676 2.162707 1.113505 2.711484 2.708769 3.516445 2.159037 2.158753 4.073030 4.071496 0.000000 2.583873 5.186660 3.332599 2.216758 2.895110 1.102247 3.493185 2.750736 4.347882 2.803247 2.113484 3.938992 3.211348 0.000000 2.919124 4.583498 3.005312 2.197708 2.683354 1.110671 2.830721 3.503866 4.143827 3.214286 2.133080 3.372040 2.376078 1.774519 0.000000 4.581794 2.919896 3.004405 2.197636 2.683664 2.830107 1.110666 3.503824 3.220671 4.142113 3.370666 2.133117 2.372957 3.864022 2.695979 0.000000 5.187077 2.583593 3.332805 2.217019 2.894984 3.493347 1.102240 2.751265 2.806544 4.349501 3.939244 2.113416 3.206938 4.370732 3.864461 1.774542 0.000000 4.286333 5.160164 4.100285 2.207243 2.861835 2.806352 3.516691 1.104235 3.537089 2.833265 3.564934 4.149721 3.850766 2.561082 3.776094 4.367649 3.790981 0.000000 5.160915 4.282774 4.098925 2.207136 2.862599 3.516609 2.805227 1.104199 2.829870 3.543851 4.149637 3.562503 3.849838 3.790859 4.367655 3.775503 2.560366 1.787749 0.000000 3.666844 3.666419 2.820955 2.209856 3.565489 2.793250 2.794137 1.105468 4.159635 4.161687 2.832593 2.832630 4.354517 3.057561 3.845481 3.845988 3.059732 1.780005 1.780065 0.000000 6.598751 5.601682 5.608803 2.931805 2.208000 4.356255 3.517731 2.884273 1.105543 2.807964 5.504885 4.864165 3.097019 4.602911 4.777351 3.968116 3.115835 3.147485 2.284701 3.897667 0.000000 7.173033 6.328790 6.289797 3.564328 2.186165 4.733496 4.026811 4.167963 1.105248 2.729879 6.077682 5.541825 2.484549 5.026445 4.745327 3.985377 3.807832 4.390972 3.858586 5.211129 1.779711 0.000000 6.547256 4.745148 5.167590 2.880623 2.222776 4.289461 2.710353 3.513947 1.104066 3.511615 5.329058 4.157225 2.528611 4.902868 4.420540 2.772991 2.195398 4.163820 3.079358 4.350466 1.789126 1.779137 0.000000 5.589393 6.597355 5.601929 2.928454 2.208282 3.506531 4.355892 2.884386 2.812091 1.105553 4.853853 5.501979 3.097065 3.100849 3.955762 4.776281 4.607171 2.281031 3.156002 3.895139 2.641360 3.115537 3.850051 0.000000 6.329563 7.173075 6.290203 3.564598 2.186202 4.027268 4.733599 4.168390 2.726273 1.105260 5.542413 6.077883 2.487363 3.808848 3.985006 4.745562 5.026252 3.858135 4.392735 5.211098 3.103866 2.461997 3.740363 1.779684 0.000000 4.745663 6.547761 5.168060 2.883778 2.222535 2.709340 4.289130 3.525270 3.511190 1.104067 4.157496 5.329432 2.524913 2.198646 2.763384 4.415283 4.904552 3.094754 4.176735 4.360059 3.848234 3.740704 4.397357 1.789135 1.779186 0.000000 2.504966 2.505041 1.027928 3.893428 5.388294 3.417850 3.417760 4.195915 6.306572 6.304902 2.082564 2.082608 5.495845 4.151466 3.892604 3.891727 4.151756 4.904658 4.903172 3.474742 6.560647 7.298521 6.110796 6.553418 7.298937 6.111478 0.000000 C9H15NO2 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 0 154.10179999999997 AuxInfo=1/0/N:9,10,8,6,7,5,11,12,4,3,1,2/E:(1,2)(4,5)(7,8)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:27O1O1NCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s3s6;s2s3s7;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3252454 0.7086025 0.5231498 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= 5253 NPrTT= 26403 LenC2= 5029 LenP2D= 17715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.22D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.099757757789 -555.923481436877 0.176276320912 -556.342661646321 -0.419180209444 -556.457365435688 -0.114703789367 -556.466935920161 -0.009570484473 -556.475202041847 -0.008266121686 -556.475361541237 -0.000159499390 -556.475367064981 -0.000005523744 -556.475305992428 0.000061072553 -556.475305850362 0.000000142066 -556.475306196925 -0.000000346564 -556.475306583786 -0.000000386861 -556.475306611842 -0.000000028056 -556.475306612316 -0.000000000474 -556.475306612452 -0.000000000136 -556.475306612479 -0.000000000028 -556.475306612480 -0.000000000001 -556.475306612 17 5.537269696181e+02 -2.789910849713e+03 9.331487949569e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862761. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.70D-15 1.19D-09 XBig12= 2.09D+02 1.13D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.70D-15 1.19D-09 XBig12= 1.07D+02 2.40D+00. 81 vectors produced by pass 2 Test12= 5.70D-15 1.19D-09 XBig12= 1.50D-01 4.76D-02. 81 vectors produced by pass 3 Test12= 5.70D-15 1.19D-09 XBig12= 7.24D-05 7.33D-04. 41 vectors produced by pass 4 Test12= 5.70D-15 1.19D-09 XBig12= 5.43D-09 1.94D-05. 3 vectors produced by pass 5 Test12= 5.70D-15 1.19D-09 XBig12= 1.35D-12 2.57D-07. 1 vectors produced by pass 6 Test12= 5.70D-15 1.19D-09 XBig12= 4.22D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.618 -0.007 120.108 3.209 0.013 80.861 174.479 -0.032 242.307 7.942 0.060 136.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.600S Fri Jun 9 02:06:18 2017 -18.76188 -18.76187 -14.05628 -10.02879 -10.02878 -9.94247 -9.92343 -9.92342 -9.92227 -9.89820 -9.89515 -9.89513 -0.98334 -0.96611 -0.86412 -0.78093 -0.71041 -0.68558 -0.65184 -0.62650 -0.59033 -0.58580 -0.52840 -0.49699 -0.45326 -0.44829 -0.43830 -0.41759 -0.41475 -0.39650 -0.38149 -0.37383 -0.36631 -0.36451 -0.35967 -0.35160 -0.34071 -0.32847 -0.31810 -0.31621 -0.30219 -0.29370 -0.28967 -0.25416 -0.23471 -0.21713 -0.08083 -0.02244 0.05260 0.07421 0.08523 0.08633 0.09214 0.09845 0.10036 0.10459 0.12079 0.12879 0.13028 0.14197 0.15024 0.15291 0.15528 0.16396 0.16887 0.17032 0.18883 0.19333 0.19868 0.20937 0.22068 0.22652 0.24194 0.25296 0.26614 0.27932 0.29438 0.29462 0.31217 0.31609 0.32616 0.33046 0.35282 0.35854 0.37246 0.38364 0.38448 0.39596 0.40388 0.41460 0.42468 0.45828 0.46439 0.47210 0.48184 0.49263 0.51862 0.52506 0.54087 0.56605 0.58396 0.59663 0.61683 0.68927 0.72947 0.74700 0.78419 0.79565 0.79640 0.80701 0.85227 0.86860 0.88325 0.90583 0.93982 0.94854 0.96192 0.99148 1.00889 1.03488 1.04704 1.06805 1.08334 1.10753 1.12450 1.14104 1.14440 1.18413 1.19725 1.22947 1.26632 1.28104 1.33124 1.38148 1.38969 1.41103 1.65972 1.68817 22.36718 22.45007 22.52086 22.58531 22.63849 22.64161 22.64889 22.65925 22.67908 31.45312 41.53265 41.53800 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.214509 -0.214470 -0.344420 0.368409 -0.027613 -0.551303 -0.551269 -0.773057 -0.750696 -0.750512 0.115770 0.116026 0.192602 0.260229 0.247070 0.246993 0.259834 0.225557 0.225999 0.230997 0.217910 0.218693 0.232064 0.217739 0.218643 0.232275 0.351040 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 -0.214509 -0.214470 0.006620 0.368409 0.164989 -0.044003 -0.044442 -0.090504 -0.082030 -0.081855 0.115770 0.116026 0.00000 -1.61803569e+00 -1.36078501e-04 -2.14412232e-01 1.18617871e+02 -7.09484522e-03 1.20107552e+02 3.20903256e+00 1.30170173e-02 8.08610848e+01 -16.3516 -0.0010 -0.0009 -0.0009 14.6781 15.0003 53.0312 74.0400 110.6633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.9287 73.9606 110.5931 152.0841 165.4598 213.3515 239.0089 253.2686 278.3446 311.2099 325.8801 336.2357 360.5173 386.8586 436.5549 459.8409 515.8555 538.6899 566.5049 588.9289 602.5490 767.8983 800.5500 825.2440 883.7140 887.7330 913.2195 915.0708 915.6198 942.8007 957.2251 980.4471 1050.1714 1113.4191 1114.2006 1147.0710 1149.2839 1188.7689 1238.6177 1257.5594 1262.9001 1286.1272 1316.9338 1320.1386 1320.9798 1349.5798 1371.0943 1385.0655 1393.4020 1405.2814 1432.1190 1439.8216 1468.2480 1478.1690 1482.7428 1491.4884 1491.9626 1497.4548 1636.3038 1639.0588 2938.2192 2972.6149 2975.2675 2981.5915 2983.8428 2988.1585 3069.4819 3072.7924 3073.4365 3076.2030 3079.2779 3083.3166 3086.4540 3088.6661 3485.2035 2.5668 3.1193 4.1976 5.5249 2.8357 1.1176 1.2397 1.0858 2.4191 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