Gaussian 09 GINC-KIMIK2033 CBGUSER 000179603 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,9,8,11,5,12,10,6,13,7,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,12.1/rA:28OOO1CCC3CCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s4;s6;s8s10;s6;s1s3s12;s10;s5;s5;s7;s8;s8;s9;s9;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27410.inp" -scrdir="/scratch/" chk=000179603.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179603 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 14 14 14 7 13 7 28 13 5 6 7 9 8 15 16 10 12 17 11 18 19 20 21 22 11 14 23 13 24 25 26 27 1.4335 1.4022 1.41 0.9799 1.2032 1.5421 1.5266 1.5614 1.5339 1.5309 1.1067 1.1124 1.4761 1.3465 1.1114 1.4947 1.1128 1.1104 1.0993 1.0972 1.096 1.3463 1.497 1.0912 1.4681 1.0922 1.0998 1.1002 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 7 5 5 5 6 6 7 4 4 4 8 8 15 4 4 10 1 1 1 2 2 4 5 5 5 11 11 18 4 4 4 20 20 21 6 6 11 8 8 10 6 6 13 1 1 3 10 10 10 25 25 26 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 28 6 7 9 7 9 9 8 15 16 15 16 16 10 12 12 2 4 17 4 17 17 11 18 19 18 19 19 20 21 22 21 22 22 11 14 14 10 23 23 13 24 24 3 12 12 25 26 27 26 27 27 120.7313 112.5573 111.2057 107.6261 111.6783 109.6591 108.3981 108.2181 112.1365 110.049 109.116 110.161 109.7435 105.4103 117.7189 118.8323 123.4365 107.4744 112.5229 104.0825 112.4031 104.6972 114.9166 112.4216 110.2102 109.479 108.8473 110.2443 105.4009 111.4871 111.3752 111.8049 107.3053 107.3498 107.2702 121.477 117.693 120.8294 123.7866 114.9893 121.2207 123.0555 123.1903 113.7075 114.8429 116.815 128.3385 111.3587 111.4074 112.6375 107.5584 106.7946 106.7828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 13 7 7 28 28 28 6 6 6 7 7 7 9 9 9 5 5 7 7 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 15 15 15 16 16 16 4 4 12 12 4 4 10 10 5 5 18 18 19 19 6 6 14 14 6 6 6 11 11 11 6 6 24 24 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 7 7 7 13 13 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 2 4 17 3 12 1 4 17 8 15 16 8 15 16 8 15 16 10 12 10 12 10 12 1 2 17 1 2 17 1 2 17 20 21 22 20 21 22 20 21 22 11 18 19 11 18 19 11 18 19 11 14 11 14 13 24 13 24 10 23 10 23 10 23 8 23 8 23 25 26 27 25 26 27 1 3 1 3 86.7545 -37.5157 -162.5624 -175.5911 5.0388 -55.0519 69.291 -165.3125 -52.1107 -175.1044 69.6902 -172.2369 64.7695 -50.436 69.1235 -53.8702 -169.0756 32.4549 -148.7775 151.3697 -29.8627 -90.6806 88.087 169.3823 47.8783 -71.7311 48.2823 -73.2217 167.169 -69.7794 168.7166 49.1073 171.6853 -68.4886 51.5089 -65.4651 54.361 174.3585 53.3988 173.2249 -66.7776 46.1646 -75.4558 169.0521 169.095 47.4746 -68.0175 -75.2768 163.1028 47.6107 -6.6089 173.1102 174.6848 -5.596 -1.9028 -179.2617 176.7898 -0.569 -20.5253 160.1398 101.8685 -77.4664 -142.9817 37.6834 0.1651 179.4602 -179.5453 -0.2502 63.5657 -56.5166 -176.4851 -116.7132 123.2044 3.236 16.7393 -162.532 -165.6746 15.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6053 LenP2D= 21101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.20D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00497 0.00565 0.00717 0.00779 0.01139 0.01299 0.01415 0.01509 0.01568 0.01935 0.02140 0.03358 0.03723 0.04579 0.04875 0.05113 0.05388 0.05483 0.05535 0.05590 0.05711 0.06531 0.07181 0.07225 0.07749 0.08193 0.08676 0.09431 0.09756 0.11551 0.12993 0.15198 0.15588 0.15958 0.15984 0.15998 0.16000 0.16008 0.16024 0.16100 0.16571 0.18310 0.19682 0.20189 0.23315 0.23530 0.24845 0.25025 0.26325 0.27477 0.28426 0.28586 0.29123 0.32235 0.32328 0.32366 0.32429 0.32553 0.32705 0.32960 0.33276 0.33673 0.33744 0.33801 0.33944 0.34025 0.34369 0.34418 0.34569 0.34860 0.35469 0.42609 0.43820 0.51246 0.53156 0.53959 0.96866 RFO step: Lambda=-5.22449629D-07. 1 2 3 0.00128388 0.00000117 0.00000000 0.00000283 0.00000261 0.00000261 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.82090 2.68843 2.72585 1.87752 2.36314 2.93550 2.90534 2.94009 2.94335 2.91557 2.09195 2.08882 2.78549 2.60465 2.07928 2.85576 2.10043 2.09236 2.08385 2.08544 2.09036 2.59677 2.87032 2.07663 2.79155 2.06604 2.09103 2.09070 2.08379 2.03901 1.91574 1.92995 1.90627 1.92968 1.88866 1.90484 1.90379 1.95225 1.90793 1.90390 1.92642 1.90682 1.86430 2.07990 2.06406 2.13708 1.92931 1.93565 1.81622 1.99041 1.82952 1.95236 1.95230 1.93157 1.91897 1.90612 1.91306 1.83834 1.94099 1.93499 1.92441 1.88628 1.88754 1.88794 2.09311 2.07769 2.11218 2.17020 2.04372 2.06926 2.15342 2.13111 1.99554 2.07025 2.04430 2.16828 1.94610 1.94608 1.93477 1.86921 1.88012 1.88443 1.37076 -0.85465 -2.95668 -2.92054 0.24836 -1.20261 0.99232 3.13338 -0.93039 -3.06938 1.18108 -3.00692 1.13729 -0.89544 1.18128 -0.95771 -2.99044 0.56308 -2.64716 2.65025 -0.55999 -1.56327 1.50968 3.08056 0.88897 -1.18346 0.97855 -1.21304 2.99771 -1.09179 2.99981 0.92738 3.06805 -1.11598 0.97435 -1.08862 1.01054 3.10087 0.97157 3.07073 -1.12213 0.82155 -1.30822 2.95131 2.94996 0.82019 -1.20346 -1.28823 2.86519 0.84153 -0.07656 3.04349 3.13669 -0.02646 -0.03017 -3.08222 3.04039 -0.01165 -0.33757 2.80611 1.80673 -1.33278 -2.47071 0.67297 -0.04643 3.09305 3.11715 -0.02656 1.06554 -1.02292 -3.12301 -2.09785 2.09688 -0.00321 0.22048 -2.89212 -3.00435 0.16624 0.00012 -0.00013 -0.00027 0.00003 0.00021 -0.00004 0.00004 0.00007 0.00002 0.00003 0.00001 0.00000 0.00005 0.00005 -0.00002 0.00006 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00005 0.00005 0.00003 0.00018 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00005 0.00001 -0.00006 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00006 -0.00006 -0.00006 0.00002 0.00004 0.00001 0.00006 -0.00007 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00003 0.00004 0.00000 0.00006 -0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00024 -0.00017 -0.00020 0.00009 0.00006 0.00006 0.00007 -0.00009 0.00001 -0.00003 0.00002 -0.00001 0.00005 0.00001 -0.00002 0.00007 -0.00001 -0.00003 0.00001 0.00002 0.00005 0.00004 0.00003 0.00003 0.00020 0.00001 0.00001 0.00003 0.00003 -0.00019 0.00001 -0.00004 0.00000 0.00006 -0.00011 0.00008 0.00001 -0.00002 -0.00002 0.00013 0.00004 -0.00017 0.00004 0.00000 0.00001 0.00000 -0.00006 -0.00011 -0.00010 0.00004 0.00039 -0.00015 -0.00007 0.00003 0.00004 0.00000 -0.00004 0.00006 0.00003 -0.00003 -0.00006 0.00000 0.00002 0.00005 -0.00004 0.00004 0.00000 0.00004 0.00010 -0.00014 -0.00012 0.00001 0.00010 0.00008 0.00005 -0.00018 0.00002 -0.00004 -0.00012 0.00001 0.00007 0.00008 -0.00058 -0.00050 -0.00021 0.00029 0.00019 -0.00187 -0.00203 -0.00193 -0.00016 -0.00018 -0.00029 0.00000 -0.00002 -0.00013 -0.00004 -0.00007 -0.00018 -0.00005 0.00007 -0.00014 -0.00003 -0.00014 -0.00003 0.00029 0.00042 0.00000 0.00041 0.00054 0.00012 0.00037 0.00050 0.00008 -0.00043 -0.00043 -0.00043 -0.00039 -0.00040 -0.00039 -0.00047 -0.00048 -0.00047 0.00015 0.00018 0.00007 0.00014 0.00017 0.00006 0.00012 0.00015 0.00004 0.00020 0.00010 0.00008 -0.00002 -0.00027 -0.00013 -0.00015 -0.00002 0.00003 0.00004 0.00001 0.00003 0.00006 0.00008 -0.00020 -0.00022 -0.00010 -0.00012 0.00022 0.00023 0.00024 0.00012 0.00012 0.00014 0.00017 0.00006 0.00004 -0.00007 0.00017 -0.00034 -0.00073 -0.00004 0.00001 -0.00019 0.00006 0.00053 -0.00008 0.00004 0.00001 0.00001 0.00022 -0.00005 0.00001 0.00013 -0.00003 -0.00004 0.00002 0.00003 0.00004 0.00002 0.00008 0.00004 0.00046 -0.00003 0.00001 -0.00002 0.00002 0.00064 -0.00015 -0.00026 -0.00009 -0.00016 0.00032 0.00015 0.00005 -0.00018 -0.00014 0.00005 0.00017 0.00005 0.00005 -0.00018 0.00021 -0.00005 -0.00007 0.00028 -0.00004 0.00038 -0.00003 -0.00059 -0.00027 0.00013 0.00015 -0.00012 -0.00006 0.00019 -0.00008 0.00008 0.00006 -0.00011 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00018 -0.00015 -0.00019 0.00011 0.00006 0.00007 0.00014 -0.00022 -0.00006 -0.00004 -0.00007 0.00003 0.00010 0.00006 0.00280 0.00214 0.00273 -0.00239 -0.00188 -0.00019 0.00043 -0.00010 -0.00112 -0.00112 -0.00114 -0.00130 -0.00130 -0.00132 -0.00121 -0.00121 -0.00122 0.00069 0.00045 0.00062 0.00038 0.00095 0.00071 -0.00155 -0.00199 -0.00179 -0.00138 -0.00182 -0.00162 -0.00177 -0.00221 -0.00201 -0.00143 -0.00157 -0.00145 -0.00175 -0.00190 -0.00177 -0.00125 -0.00139 -0.00127 0.00085 0.00110 0.00070 0.00067 0.00092 0.00052 0.00086 0.00111 0.00071 -0.00010 0.00010 0.00015 0.00034 -0.00026 -0.00003 -0.00052 -0.00029 -0.00018 -0.00030 -0.00028 -0.00041 -0.00015 -0.00027 -0.00016 -0.00003 -0.00036 -0.00023 0.00172 0.00175 0.00175 0.00192 0.00195 0.00195 0.00108 0.00161 0.00087 0.00140 0.00041 -0.00051 -0.00093 0.00005 0.00007 -0.00013 0.00013 0.00044 -0.00007 0.00001 0.00003 -0.00001 0.00027 -0.00004 -0.00001 0.00020 -0.00004 -0.00007 0.00002 0.00005 0.00009 0.00006 0.00011 0.00007 0.00066 -0.00002 0.00002 0.00000 0.00005 0.00045 -0.00014 -0.00030 -0.00009 -0.00010 0.00021 0.00023 0.00006 -0.00019 -0.00016 0.00018 0.00020 -0.00011 0.00009 -0.00018 0.00022 -0.00005 -0.00013 0.00017 -0.00014 0.00042 0.00036 -0.00075 -0.00034 0.00015 0.00019 -0.00012 -0.00010 0.00026 -0.00006 0.00005 0.00000 -0.00012 0.00005 0.00008 -0.00006 0.00005 0.00001 0.00001 0.00028 -0.00029 -0.00031 0.00012 0.00016 0.00016 0.00020 -0.00038 -0.00005 -0.00008 -0.00019 0.00004 0.00017 0.00014 0.00223 0.00164 0.00252 -0.00210 -0.00169 -0.00206 -0.00160 -0.00203 -0.00128 -0.00130 -0.00143 -0.00130 -0.00132 -0.00145 -0.00126 -0.00128 -0.00140 0.00064 0.00051 0.00049 0.00036 0.00081 0.00068 -0.00126 -0.00157 -0.00179 -0.00097 -0.00127 -0.00150 -0.00140 -0.00171 -0.00193 -0.00185 -0.00200 -0.00188 -0.00214 -0.00229 -0.00217 -0.00172 -0.00187 -0.00174 0.00100 0.00128 0.00077 0.00082 0.00110 0.00058 0.00098 0.00126 0.00075 0.00010 0.00020 0.00023 0.00032 -0.00053 -0.00017 -0.00067 -0.00031 -0.00015 -0.00026 -0.00027 -0.00038 -0.00009 -0.00019 -0.00036 -0.00025 -0.00045 -0.00035 0.00194 0.00198 0.00199 0.00204 0.00207 0.00209 0.00124 0.00167 0.00091 0.00133 2.82131 2.68792 2.72492 1.87757 2.36320 2.93537 2.90548 2.94053 2.94328 2.91558 2.09198 2.08881 2.78576 2.60461 2.07927 2.85596 2.10039 2.09229 2.08388 2.08550 2.09045 2.59683 2.87043 2.07670 2.79221 2.06602 2.09106 2.09070 2.08384 2.03946 1.91560 1.92965 1.90619 1.92958 1.88887 1.90508 1.90385 1.95206 1.90778 1.90408 1.92662 1.90671 1.86440 2.07971 2.06428 2.13704 1.92918 1.93582 1.81608 1.99084 1.82989 1.95162 1.95196 1.93172 1.91916 1.90601 1.91296 1.83860 1.94093 1.93505 1.92441 1.88616 1.88759 1.88802 2.09304 2.07774 2.11220 2.17021 2.04400 2.06897 2.15312 2.13123 1.99570 2.07041 2.04451 2.16791 1.94605 1.94600 1.93457 1.86925 1.88029 1.88457 1.37298 -0.85301 -2.95416 -2.92264 0.24667 -1.20467 0.99072 3.13136 -0.93167 -3.07068 1.17965 -3.00822 1.13596 -0.89689 1.18002 -0.95898 -2.99184 0.56372 -2.64664 2.65074 -0.55963 -1.56246 1.51036 3.07929 0.88740 -1.18526 0.97758 -1.21432 2.99621 -1.09319 2.99810 0.92545 3.06620 -1.11798 0.97247 -1.09076 1.00825 3.09870 0.96985 3.06886 -1.12388 0.82255 -1.30694 2.95208 2.95078 0.82128 -1.20288 -1.28725 2.86645 0.84228 -0.07645 3.04369 3.13691 -0.02613 -0.03070 -3.08238 3.03973 -0.01196 -0.33772 2.80585 1.80646 -1.33315 -2.47080 0.67277 -0.04679 3.09280 3.11669 -0.02691 1.06748 -1.02095 -3.12102 -2.09581 2.09895 -0.00113 0.22173 -2.89045 -3.00344 0.16757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000041 0.005510 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.521162e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 14 14 14 7 13 7 28 13 5 6 7 9 8 15 16 10 12 17 11 18 19 20 21 22 11 14 23 13 24 25 26 27 1.4928 1.4227 1.4425 0.9935 1.2505 1.5534 1.5374 1.5558 1.5576 1.5429 1.107 1.1054 1.474 1.3783 1.1003 1.5112 1.1115 1.1072 1.1027 1.1036 1.1062 1.3741 1.5189 1.0989 1.4772 1.0933 1.1065 1.1064 1.1027 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 7 5 5 5 6 6 7 4 4 4 8 8 15 4 4 10 1 1 1 2 2 4 5 5 5 11 11 18 4 4 4 20 20 21 6 6 11 8 8 10 6 6 13 1 1 3 10 10 10 25 25 26 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 28 6 7 9 7 9 9 8 15 16 15 16 16 10 12 12 2 4 17 4 17 17 11 18 19 18 19 19 20 21 22 21 22 22 11 14 14 10 23 23 13 24 24 3 12 12 25 26 27 26 27 27 116.8267 109.7638 110.5782 109.2215 110.5625 108.212 109.1395 109.079 111.8558 109.3165 109.0853 110.3755 109.2528 106.8168 119.1692 118.2618 122.4459 110.5412 110.9046 104.0619 114.0422 104.824 111.8621 111.8586 110.6708 109.9489 109.2129 109.6104 105.3294 111.2106 110.867 110.2607 108.0756 108.1481 108.1711 119.9263 119.0427 121.0193 124.3434 117.0968 118.5597 123.3821 122.1034 114.3362 118.6164 117.1299 124.2335 111.5033 111.5024 110.854 107.0981 107.7231 107.9702 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 7 7 28 28 28 6 6 6 7 7 7 9 9 9 5 5 7 7 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 15 15 15 16 16 16 4 4 12 12 4 4 10 10 5 5 18 18 19 19 6 6 14 14 6 6 6 11 11 11 6 6 24 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 7 7 7 13 13 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 2 4 17 3 12 1 4 17 8 15 16 8 15 16 8 15 16 10 12 10 12 10 12 1 2 17 1 2 17 1 2 17 20 21 22 20 21 22 20 21 22 11 18 19 11 18 19 11 18 19 11 14 11 14 13 24 13 24 10 23 10 23 10 23 8 23 8 23 25 26 27 25 26 27 1 3 1 78.5385 -48.9677 -169.4052 -167.3347 14.2298 -68.9045 56.8559 179.5297 -53.3075 -175.8623 67.6709 -172.2835 65.1616 -51.3052 67.6823 -54.8726 -171.3393 32.2621 -151.6708 151.8481 -32.0848 -89.569 86.4981 176.5029 50.9341 -67.8074 56.0666 -69.5022 171.7563 -62.5547 171.8765 53.135 175.7864 -63.9407 55.8262 -62.3731 57.8999 177.6667 55.6668 175.9397 -64.2935 47.0713 -74.9558 169.0976 169.0203 46.9933 -68.9533 -73.8099 164.163 48.2164 -4.3863 174.379 179.7189 -1.5158 -1.7287 -176.598 174.2016 -0.6676 -19.3412 160.7783 103.518 -76.3625 -141.5614 38.5581 -2.6602 177.2187 178.5994 -1.5217 61.0507 -58.6093 -178.9354 -120.1979 120.1421 -0.184 12.6327 -165.7061 -172.1364 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,9,8,11,5,12,10,6,13,7,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,12.1/rA:28OOO1CCC3CCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s4;s6;s8s10;s6;s1s3s12;s10;s5;s5;s7;s8;s8;s9;s9;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292777 0.000000 2.198094 4.098020 0.000000 2.491558 2.470663 4.058462 0.000000 3.792447 2.805783 5.498377 1.542100 0.000000 2.858782 3.083598 3.590586 1.526603 2.532130 0.000000 1.433521 1.409960 3.516315 1.561432 2.504871 2.524370 0.000000 5.012495 4.214425 6.401838 2.549657 1.530867 2.948314 3.888993 0.000000 3.041603 3.767669 4.404238 1.533932 2.545311 2.482264 2.507712 3.132794 0.000000 4.331278 4.186626 4.875654 2.570133 2.877903 1.476079 3.839495 2.506952 3.338664 0.000000 5.136268 4.601355 6.041264 2.899838 2.514592 2.463071 4.314800 1.494694 3.565619 1.346318 0.000000 2.445159 3.305221 2.407141 2.475141 3.719203 1.346537 2.800364 4.291740 3.235980 2.486434 3.699024 0.000000 1.402235 3.114597 1.203200 2.885795 4.301972 2.474857 2.464884 5.222589 3.429163 3.850096 4.937631 1.468073 0.000000 5.228198 5.300293 5.171832 3.930070 4.361082 2.544366 5.037786 3.880834 4.578771 1.497033 2.473759 2.923174 4.385364 0.000000 4.150824 3.150955 6.085974 2.184751 1.106739 3.489179 2.776551 2.176309 2.748825 3.934638 3.459768 4.592801 4.930436 5.429012 0.000000 3.943611 2.343036 5.633471 2.176931 1.112392 2.852459 2.643357 2.175200 3.492065 3.172306 2.899010 3.877202 4.450311 4.530559 1.765384 0.000000 2.016320 2.004589 4.206115 2.266175 2.912108 3.518046 1.111412 4.363020 2.740859 4.771417 5.066747 3.842416 3.309539 6.048485 2.741091 3.146862 0.000000 5.406301 4.938795 6.789574 2.934928 2.181523 3.488960 4.346558 1.112840 2.943042 3.101765 2.132418 4.807955 5.654291 4.406522 2.445076 3.086798 4.655355 0.000000 5.885553 4.730039 7.356444 3.497742 2.170329 3.906709 4.656109 1.110431 4.166474 3.332180 2.148441 5.224974 6.162830 4.573041 2.563462 2.428721 5.052930 1.768564 0.000000 2.686209 4.076768 3.704730 2.190141 3.504567 2.786190 2.704880 4.155258 1.099296 3.849241 4.365019 3.078900 2.942199 4.864157 3.733258 4.328191 2.934357 3.989755 5.215193 0.000000 3.990085 4.627933 5.049779 2.187142 2.879424 2.693118 3.481273 2.891605 1.097186 3.079496 3.146895 3.592534 4.105037 4.219712 3.191792 3.910537 3.803094 2.448624 3.952025 1.769133 0.000000 3.533420 4.051202 5.168427 2.191581 2.752698 3.455106 2.818863 3.449546 1.095975 4.261377 4.245942 4.230022 4.233461 5.585573 2.496811 3.731010 2.613629 3.095260 4.333778 1.768663 1.766059 0.000000 6.207857 5.610050 6.988666 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0.51276 0.25021 0.48694 0.15465 -6.7142 -0.1880 -0.1207 6.7179 -96.6888 -81.2436 -82.2076 2.4917 1.3707 -6.2338 -9.9755 5.4698 4.5057 2.4917 1.3707 -6.2338 -65.2578 -8.0590 6.7615 -8.0281 11.7203 9.0107 12.0486 -6.8350 -7.6068 -7.3030 -1922.6258 -1052.7939 -384.1692 46.1060 13.7825 0.5931 -27.4478 4.9084 -5.7451 -497.4365 -365.5751 -266.7475 -13.2087 -10.3559 -20.8330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,9,8,11,5,12,10,6,13,7,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,12.1/rA:28OOO1CCC3CCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s4;s6;s8s10;s6;s1s3s12;s10;s5;s5;s7;s8;s8;s9;s9;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412480 0.000000 2.300409 4.151386 0.000000 2.511233 2.515932 4.154169 0.000000 3.865066 2.915463 5.615695 1.553398 0.000000 2.898847 3.066954 3.652122 1.537442 2.540797 0.000000 1.492755 1.442458 3.619040 1.555827 2.534754 2.505890 0.000000 5.066217 4.324504 6.491723 2.564734 1.542852 2.962793 3.917581 0.000000 2.994437 3.844184 4.501112 1.557555 2.557073 2.521898 2.535899 3.121835 0.000000 4.372700 4.191761 4.897975 2.597215 2.907977 1.474018 3.835915 2.552466 3.383346 0.000000 5.185997 4.665172 6.093446 2.914448 2.529881 2.466176 4.326733 1.511205 3.566478 1.374149 0.000000 2.474438 3.274349 2.413390 2.504052 3.766035 1.378322 2.789342 4.340323 3.273356 2.500500 3.734452 0.000000 1.422658 3.119169 1.250518 2.921854 4.366151 2.514472 2.483762 5.277122 3.452939 3.874782 4.979198 1.477227 0.000000 5.291400 5.287378 5.176659 3.984933 4.409714 2.579457 5.049839 3.944034 4.663055 1.518906 2.519235 2.955641 4.425585 0.000000 4.195314 3.275487 6.202850 2.185448 1.107012 3.494861 2.806041 2.189792 2.747576 3.968462 3.479444 4.628121 4.978459 5.482712 0.000000 4.076099 2.473814 5.765454 2.181221 1.105355 2.836984 2.687213 2.174136 3.505812 3.159967 2.888032 3.919779 4.535353 4.529176 1.776320 0.000000 2.058434 2.025713 4.355537 2.214996 2.863235 3.480048 1.100309 4.321933 2.744083 4.738477 5.026180 3.833035 3.344407 6.042211 2.689836 3.114334 0.000000 5.415796 5.048025 6.861597 2.949481 2.196937 3.507964 4.371621 1.111502 2.920398 3.159095 2.150509 4.845434 5.685470 4.488995 2.464056 3.089834 4.619353 0.000000 5.966637 4.863973 7.457680 3.514733 2.184496 3.915067 4.698313 1.107228 4.156589 3.360684 2.152407 5.276173 6.229988 4.612641 2.588871 2.438543 5.020955 1.764114 0.000000 2.617623 4.152146 3.787312 2.210159 3.523506 2.799324 2.755056 4.131764 1.102728 3.846862 4.330562 3.080189 2.942834 4.897683 3.753139 4.355040 3.006707 3.949948 5.197259 0.000000 3.972410 4.696546 5.177183 2.206437 2.844685 2.758050 3.506824 2.818379 1.103569 3.142612 3.118930 3.672811 4.168540 4.342245 3.137279 3.875272 3.791435 2.351713 3.868860 1.785787 0.000000 3.433575 4.109449 5.241484 2.200648 2.770906 3.489274 2.813107 3.474867 1.106169 4.329070 4.285372 4.251068 4.223050 5.690095 2.498571 3.745166 2.571990 3.127466 4.359954 1.788713 1.789653 0.000000 6.256934 5.688414 7.013045 4.010638 3.513019 3.459661 5.421109 2.237005 4.551130 2.130663 1.098907 4.625750 5.954951 2.703430 4.384653 3.785077 6.113961 2.688329 2.475788 5.297054 3.946307 5.244025 0.000000 3.425291 4.175985 2.636925 3.523789 4.667422 2.167206 3.858446 5.025669 4.218957 2.768500 4.131013 1.093303 2.169932 2.614389 5.605433 4.748319 4.913241 5.551220 5.916440 3.960337 4.448027 5.250484 4.841103 0.000000 5.326882 5.138730 5.010256 4.370972 4.819059 2.899360 5.158895 4.589802 5.285588 2.182573 3.255330 2.948348 4.361923 1.106528 5.919940 4.705200 6.219148 5.294783 5.173724 5.458840 5.151492 6.301704 3.483513 2.402672 0.000000 5.308530 5.779270 4.856049 4.305621 5.012610 2.882361 5.337987 4.601246 4.690057 2.182428 3.254872 2.934696 4.290297 1.106352 6.028244 5.284732 6.316927 4.951942 5.400478 4.703858 4.324635 5.775215 3.469718 2.412233 1.779965 0.000000 6.319564 6.144247 6.275987 4.766163 4.917802 3.504168 5.950614 4.134703 5.380457 2.171518 2.623720 4.042475 5.514404 1.102695 5.968788 5.029715 6.895587 4.633398 4.616704 5.727543 4.893074 6.353377 2.335993 3.704946 1.784157 1.786820 0.000000 2.680948 0.993538 3.906208 2.694332 3.150049 2.711061 2.009233 4.337533 4.147064 3.715226 4.363507 2.779139 2.907618 4.614520 3.783799 2.594143 2.870201 5.171734 4.880678 4.409893 4.867525 4.631544 5.323706 3.516108 4.319806 5.152009 5.483833 0.000000 1.0142843 0.6248686 0.4760741 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6045 LenP2D= 21028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.63D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.058226665826 -652.045999922242 0.012226743584 -652.256714006341 -0.210714084099 -652.284947107049 -0.028233100709 -652.378631101061 -0.093683994012 -652.382707644833 -0.004076543772 -652.383730756274 -0.001023111442 -652.384012314766 -0.000281558492 -652.384019044632 -0.000006729866 -652.384250543882 -0.000231499250 -652.384250311683 0.000000232199 -652.384250865973 -0.000000554290 -652.384250904215 -0.000000038242 -652.384250925344 -0.000000021129 -652.384250928921 -0.000000003577 -652.384250928975 -0.000000000054 -652.384250928988 -0.000000000013 -652.384250929021 -0.000000000033 -652.384250929 18 6.499919276311e+02 -3.425125525900e+03 1.171530148646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.64157185e+00 -7.39822301e-02 -4.74770003e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014779542 0.007753319 -0.016183190 -0.002916289 0.020234438 0.026939616 0.057153379 -0.048801576 -0.009991357 0.006677038 0.010175197 -0.000189011 -0.001339827 0.004095979 0.007298375 -0.025903804 0.017689823 0.004078153 -0.007020271 0.003909852 -0.002371425 -0.005578513 0.010660787 -0.001333143 -0.000872583 -0.001917359 -0.009679103 0.018004973 -0.012804164 0.000501995 -0.016954316 0.015765106 -0.001509486 0.020726861 -0.021048653 0.003581061 -0.043062880 0.030217029 0.007208951 -0.001284333 -0.011049908 0.001275466 0.001270143 0.000020332 -0.001569745 -0.000717838 -0.001825426 -0.004548330 -0.009112254 -0.004673043 -0.001124666 -0.000849137 0.000107385 0.000379770 0.000634712 -0.001241033 -0.001667214 0.002711289 -0.001904724 -0.000799725 -0.003840034 -0.002467636 -0.001989876 -0.000019991 0.007034179 0.000224427 -0.002199965 -0.006421165 -0.000070129 -0.001596621 -0.001491576 -0.001709342 0.003073824 -0.002373439 0.003165517 0.003085987 -0.002309721 -0.002248926 -0.003967364 0.001587605 0.000182795 -0.000881729 -0.008921608 0.002148540 0.057153379 0.013025976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.397836416123 -652.397870938613 -0.000034522490 -652.397866216378 0.000004722235 -652.397872117685 -0.000005901307 -652.397872174569 -0.000000056883 -652.397872227135 -0.000000052567 -652.397872232664 -0.000000005529 -652.397872233048 -0.000000000384 -652.397872233086 -0.000000000038 -652.397872233070 0.000000000016 -652.397872233 10 6.492407947968e+02 -3.403108905472e+03 1.160961156054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796278 -18.783652 -18.754069 -10.026266 -10.016093 -9.950871 -9.946186 -9.938392 -9.931398 -9.927012 -9.923188 -9.915617 -9.909028 -9.904211 -1.004516 -0.960334 -0.917083 -0.806398 -0.740205 -0.734896 -0.686760 -0.637384 -0.635312 -0.615308 -0.576080 -0.552304 -0.511432 -0.483273 -0.467600 -0.457836 -0.437584 -0.425993 -0.405989 -0.400364 -0.393605 -0.380669 -0.379182 -0.373080 -0.365170 -0.362421 -0.352024 -0.342702 -0.333119 -0.317727 -0.308699 -0.300799 -0.295750 -0.277251 -0.253552 -0.246402 -0.225683 -0.220079 -0.110593 -0.022587 0.029046 0.036153 0.057384 0.067710 0.081282 0.096860 0.099754 0.102671 0.109802 0.116020 0.123004 0.129369 0.137859 0.144252 0.152061 0.156284 0.164384 0.166940 0.170109 0.176085 0.179406 0.185408 0.191590 0.215371 0.227289 0.232810 0.238942 0.253586 0.262989 0.274681 0.279428 0.283954 0.292639 0.309781 0.328076 0.332212 0.339886 0.346036 0.351741 0.363401 0.371645 0.377912 0.391536 0.400791 0.411073 0.419374 0.432182 0.445716 0.454002 0.471527 0.477229 0.491578 0.498898 0.501587 0.513299 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13246 0.85919 0.95671 0.89237 1.15098 1.01334 1.23786 0.34856 0.17436 0.43876 1.13235 0.85941 0.94952 0.89794 1.33349 1.11311 0.99622 0.52824 0.33068 0.25407 1.13255 0.85912 0.97917 0.86249 1.13160 1.22783 1.00683 0.27493 0.38294 0.36189 1.17432 0.81387 0.71920 0.56636 0.86689 0.85569 0.86985 -0.03056 0.02874 -0.02175 1.17428 0.81418 0.72071 0.65374 0.84116 0.89849 0.92406 0.02427 0.19038 0.22504 1.17447 0.81371 0.75816 0.42655 0.92824 0.90335 0.72444 -0.07054 -0.21489 0.16681 1.17462 0.81390 0.75779 0.58378 0.80374 0.92770 0.73159 0.07663 0.22729 0.08973 1.17424 0.81422 0.72256 0.65546 0.89551 0.86637 0.91942 0.13389 0.09014 0.20338 1.17423 0.81423 0.72110 0.73040 0.94003 0.92688 0.84296 0.23373 0.23534 0.12443 1.17440 0.81391 0.75401 0.39940 0.90558 0.89992 0.77434 -0.06178 -0.12836 0.20885 1.17447 0.81398 0.75341 0.57641 0.94009 0.90375 0.72249 0.13526 0.08679 0.23939 1.17431 0.81399 0.74240 0.62537 0.89513 0.94292 0.79815 0.09155 0.20639 0.28336 1.17459 0.81393 0.79884 0.24787 0.91188 0.79474 0.74897 0.11249 0.05541 0.16748 1.17418 0.81429 0.72139 0.74479 0.93714 0.86982 0.92614 0.25933 0.14711 0.22212 0.51335 0.26694 0.51119 0.24546 0.51721 0.22383 0.50780 0.25788 0.51069 0.25907 0.50900 0.23716 0.51109 0.25782 0.51014 0.26774 0.51577 0.26173 0.51064 0.21916 0.50767 0.26015 0.50717 0.25445 0.51084 0.25755 0.48282 0.15982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.204591 -0.395043 -0.219355 0.157396 -0.466311 0.389694 -0.186761 -0.475194 -0.743323 0.259726 -0.346024 -0.573577 0.173812 -0.816307 0.219712 0.243348 0.258954 0.234318 0.230243 0.253840 0.231090 0.222122 0.222499 0.270193 0.232184 0.238387 0.231616 0.357355 0.00000 -2.91354470e+00 4.92959426e-02 -4.71841600e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4055 0.1253 -0.1199 7.4075 -97.9743 -80.7739 -83.2390 2.7846 1.1797 -6.2174 -10.6452 6.5552 4.0901 2.7846 1.1797 -6.2174 -74.0699 -4.5148 5.9988 -11.5073 13.5433 8.5647 7.9973 -7.2843 -6.0997 -7.3182 -1960.5793 -1062.9010 -402.4768 60.7130 23.4940 15.4821 -17.4816 4.4481 -1.2193 -511.3717 -379.4087 -272.2752 -12.4364 -8.0105 -20.2068 0 -652.3978722 6.587E-9 8.716E-5 -7.9144801,4.873621,3.0408591,2.070254,0.877115,-4.6225121 C01 [X(C11H14O3)] -2.9135447 0.0492959 -0.0471842 @ 0.000149957 -0.000202749 0.000065913 0.000051426 0.000076669 -0.000245957 0.000144082 -0.000147469 -0.000051917 -0.000068352 0.000027320 -0.000073563 0.000047327 -0.000015640 0.000045985 0.000000257 0.000086617 -0.000029662 -0.000024229 0.000049045 0.000365846 -0.000032295 0.000135008 -0.000030981 -0.000003318 0.000021548 -0.000012859 0.000001529 -0.000071402 -0.000003867 -0.000037860 0.000069284 0.000003894 -0.000102620 -0.000218295 0.000058958 -0.000055154 0.000407807 -0.000013298 -0.000023041 -0.000087804 0.000024509 0.000032315 0.000006213 -0.000015096 -0.000005044 -0.000022881 -0.000005080 -0.000057665 -0.000024730 -0.000041130 0.000018612 -0.000026942 -0.000002280 0.000014278 -0.000020950 -0.000012326 0.000014168 -0.000011103 0.000004485 -0.000000399 -0.000022483 -0.000005166 0.000005754 0.000037748 0.000005497 -0.000004534 -0.000058020 -0.000012879 -0.000017614 0.000004406 0.000013237 -0.000002586 0.000012134 0.000014422 0.000016567 0.000015061 0.000000862 -0.000037471 0.000029779 -0.000025285 -0.000024091 -0.000048172 -0.000022264 180.11589999999995 AuxInfo=1/0/N:14,9,8,11,5,12,10,6,13,7,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,12.1/rA:28OOO1CCC3CCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s4;s6;s8s10;s6;s1s3s12;s10;s5;s5;s7;s8;s8;s9;s9;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000179603 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,9,8,11,5,12,10,6,13,7,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,12.1/rA:28OOO1CCC3CCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s4;s6;s8s10;s6;s1s3s12;s10;s5;s5;s7;s8;s8;s9;s9;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27967.inp" -scrdir="/scratch/" chk=000179603-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179603 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000465 0.000095 0.015951 0.004120 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.878577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.5090545938 168 392 168 52 52 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,9,8,11,5,12,10,6,13,7,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,12.1/rA:28OOO1CCC3CCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s4;s6;s8s10;s6;s1s3s12;s10;s5;s5;s7;s8;s8;s9;s9;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412480 0.000000 2.300410 4.151386 0.000000 2.511233 2.515932 4.154169 0.000000 3.865067 2.915463 5.615695 1.553398 0.000000 2.898847 3.066953 3.652122 1.537441 2.540796 0.000000 1.492755 1.442458 3.619040 1.555827 2.534754 2.505889 0.000000 5.066217 4.324504 6.491724 2.564734 1.542852 2.962794 3.917581 0.000000 2.994436 3.844185 4.501112 1.557555 2.557074 2.521898 2.535899 3.121835 0.000000 4.372700 4.191762 4.897974 2.597215 2.907977 1.474019 3.835915 2.552467 3.383346 0.000000 5.185997 4.665172 6.093447 2.914449 2.529880 2.466176 4.326733 1.511205 3.566478 1.374150 0.000000 2.474438 3.274350 2.413390 2.504052 3.766035 1.378321 2.789342 4.340324 3.273355 2.500499 3.734453 0.000000 1.422658 3.119169 1.250518 2.921853 4.366151 2.514471 2.483762 5.277122 3.452939 3.874781 4.979198 1.477226 0.000000 5.291400 5.287379 5.176659 3.984934 4.409714 2.579458 5.049839 3.944034 4.663055 1.518906 2.519235 2.955641 4.425585 0.000000 4.195314 3.275488 6.202850 2.185448 1.107012 3.494860 2.806041 2.189792 2.747577 3.968462 3.479443 4.628121 4.978459 5.482712 0.000000 4.076100 2.473815 5.765455 2.181221 1.105354 2.836984 2.687213 2.174136 3.505812 3.159967 2.888032 3.919779 4.535353 4.529177 1.776320 0.000000 2.058434 2.025713 4.355537 2.214995 2.863235 3.480047 1.100309 4.321933 2.744083 4.738477 5.026180 3.833035 3.344407 6.042211 2.689836 3.114334 0.000000 5.415796 5.048025 6.861597 2.949481 2.196937 3.507964 4.371620 1.111501 2.920398 3.159095 2.150509 4.845434 5.685470 4.488995 2.464055 3.089834 4.619353 0.000000 5.966636 4.863973 7.457680 3.514733 2.184496 3.915067 4.698312 1.107228 4.156589 3.360685 2.152406 5.276173 6.229987 4.612641 2.588870 2.438542 5.020954 1.764114 0.000000 2.617623 4.152145 3.787312 2.210158 3.523506 2.799324 2.755055 4.131764 1.102727 3.846861 4.330562 3.080189 2.942834 4.897683 3.753138 4.355040 3.006706 3.949948 5.197258 0.000000 3.972410 4.696546 5.177183 2.206437 2.844684 2.758050 3.506824 2.818379 1.103569 3.142611 3.118930 3.672811 4.168540 4.342245 3.137278 3.875272 3.791435 2.351713 3.868860 1.785788 0.000000 3.433574 4.109450 5.241484 2.200649 2.770907 3.489274 2.813107 3.474867 1.106169 4.329070 4.285372 4.251067 4.223051 5.690095 2.498572 3.745166 2.571990 3.127466 4.359954 1.788713 1.789654 0.000000 6.256934 5.688415 7.013046 4.010639 3.513019 3.459662 5.421109 2.237006 4.551131 2.130664 1.098907 4.625750 5.954951 2.703430 4.384653 3.785077 6.113961 2.688330 2.475788 5.297055 3.946307 5.244026 0.000000 3.425291 4.175985 2.636925 3.523789 4.667422 2.167206 3.858445 5.025668 4.218957 2.768499 4.131013 1.093302 2.169931 2.614389 5.605432 4.748319 4.913240 5.551219 5.916439 3.960337 4.448026 5.250483 4.841103 0.000000 5.326883 5.138731 5.010256 4.370972 4.819059 2.899361 5.158895 4.589802 5.285588 2.182573 3.255330 2.948348 4.361923 1.106528 5.919940 4.705200 6.219148 5.294783 5.173724 5.458840 5.151492 6.301704 3.483513 2.402672 0.000000 5.308531 5.779271 4.856050 4.305621 5.012610 2.882362 5.337987 4.601247 4.690057 2.182427 3.254873 2.934696 4.290297 1.106352 6.028244 5.284732 6.316927 4.951943 5.400478 4.703859 4.324635 5.775215 3.469718 2.412233 1.779965 0.000000 6.319564 6.144247 6.275988 4.766164 4.917802 3.504169 5.950615 4.134703 5.380457 2.171518 2.623721 4.042476 5.514404 1.102695 5.968788 5.029715 6.895587 4.633398 4.616704 5.727544 4.893074 6.353378 2.335993 3.704946 1.784157 1.786820 0.000000 2.680949 0.993538 3.906209 2.694332 3.150049 2.711061 2.009233 4.337533 4.147064 3.715227 4.363508 2.779140 2.907618 4.614521 3.783799 2.594143 2.870201 5.171734 4.880678 4.409893 4.867525 4.631545 5.323707 3.516108 4.319807 5.152010 5.483833 0.000000 C11H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,9,8,11,5,12,10,6,13,7,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,12.1/rA:28OOO1CCC3CCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s4;s6;s8s10;s6;s1s3s12;s10;s5;s5;s7;s8;s8;s9;s9;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0142842 0.6248686 0.4760741 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= 6328 NPrTT= 32214 LenC2= 6045 LenP2D= 21028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.63D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.084177373759 -652.178219552867 -0.094042179109 -652.199649779124 -0.021430226257 -651.806525361544 0.393124417580 -652.370464159382 -0.563938797838 -652.385545577460 -0.015081418078 -652.396663693061 -0.011118115601 -652.397490925361 -0.000827232300 -652.397546034647 -0.000055109286 -652.397554550802 -0.000008516155 -652.397892934146 -0.000338383345 -652.397893031560 -0.000000097414 -652.397893120237 -0.000000088677 -652.397893229083 -0.000000108845 -652.397893253396 -0.000000024313 -652.397893253927 -0.000000000531 -652.397893254185 -0.000000000258 -652.397893254249 -0.000000000065 -652.397893254273 -0.000000000024 -652.397893254 19 6.492406735896e+02 -3.403108638024e+03 1.160961016587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 5.98D+02 1.95D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.58D+02 1.41D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 7.64D-01 1.21D-01. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 2.19D-04 1.35D-03. 50 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 2.41D-08 2.43D-05. 4 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 5.24D-12 2.57D-07. 1 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.31D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.336 18.870 129.379 2.333 -3.125 88.275 396.758 91.562 240.067 5.894 -3.288 147.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1502.500S Sat Oct 7 13:22:56 2017 -18.79628 -18.78365 -18.75407 -10.02627 -10.01610 -9.95088 -9.94619 -9.93840 -9.93140 -9.92702 -9.92319 -9.91562 -9.90903 -9.90421 -1.00452 -0.96033 -0.91708 -0.80640 -0.74021 -0.73490 -0.68676 -0.63739 -0.63531 -0.61531 -0.57608 -0.55231 -0.51143 -0.48328 -0.46760 -0.45784 -0.43758 -0.42599 -0.40599 -0.40036 -0.39361 -0.38067 -0.37918 -0.37308 -0.36517 -0.36242 -0.35202 -0.34270 -0.33312 -0.31773 -0.30870 -0.30080 -0.29575 -0.27725 -0.25355 -0.24640 -0.22569 -0.22008 -0.11059 -0.02259 0.02904 0.03615 0.05738 0.06771 0.08128 0.09686 0.09975 0.10267 0.10980 0.11601 0.12300 0.12937 0.13786 0.14425 0.15206 0.15628 0.16438 0.16694 0.17011 0.17608 0.17940 0.18541 0.19159 0.21537 0.22729 0.23281 0.23894 0.25358 0.26298 0.27467 0.27942 0.28395 0.29263 0.30977 0.32807 0.33220 0.33988 0.34603 0.35173 0.36339 0.37164 0.37791 0.39153 0.40078 0.41107 0.41937 0.43218 0.44572 0.45399 0.47152 0.47722 0.49156 0.49890 0.50158 0.51330 0.54683 0.56329 0.58621 0.61042 0.62475 0.63294 0.66609 0.68484 0.71706 0.74382 0.78341 0.79624 0.82487 0.83868 0.85950 0.86245 0.89438 0.90995 0.92090 0.94513 0.96537 0.98219 0.99404 1.00787 1.03366 1.05716 1.06321 1.07857 1.09043 1.10055 1.12066 1.13685 1.15733 1.17569 1.18412 1.23552 1.24203 1.26427 1.28951 1.32744 1.37280 1.43940 1.62768 1.70998 1.82041 22.32092 22.46600 22.51190 22.56550 22.59171 22.61701 22.62424 22.64881 22.68658 22.70526 22.74311 41.49214 41.52932 41.57422 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.204581 -0.395042 -0.219355 0.157322 -0.466191 0.389733 -0.186763 -0.475203 -0.743322 0.259647 -0.346027 -0.573646 0.173834 -0.816285 0.219697 0.243325 0.258958 0.234322 0.230243 0.253851 0.231099 0.222124 0.222512 0.270205 0.232181 0.238387 0.231618 0.357356 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.204581 -0.037686 -0.219355 0.157322 -0.003169 0.389733 0.072195 -0.010638 -0.036247 0.259647 -0.123515 -0.303441 0.173834 -0.114099 0.00000 -2.91185370e+00 -1.07013172e-01 5.61814191e-02 1.70335503e+02 1.88701689e+01 1.29379246e+02 2.33303331e+00 -3.12452984e+00 8.82745328e+01 -12.5527 -4.5641 -0.0007 -0.0006 -0.0006 14.4881 61.7817 117.8536 143.3209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.7663 117.8498 143.3121 145.8161 197.1824 209.9286 216.4904 238.2139 265.5667 282.0180 322.5633 341.9669 369.3546 389.0053 400.4350 438.1224 467.3679 488.6021 529.6525 549.0428 632.6502 665.2861 687.5912 700.9228 706.3000 792.2663 822.2391 859.1482 876.0935 891.6826 904.8814 927.8960 941.8330 967.7553 1006.7240 1013.6717 1035.2935 1050.4977 1088.7251 1096.4686 1160.3166 1183.4421 1189.8559 1197.2696 1214.5622 1238.7126 1259.5904 1302.1542 1323.0156 1334.9796 1351.7315 1371.7658 1381.9005 1399.7509 1406.6706 1452.1228 1467.7728 1469.0299 1476.5372 1479.4027 1483.3184 1586.6829 1631.0366 1647.9019 2953.4795 2977.1045 2986.2600 2994.3982 3017.1333 3054.2385 3058.4393 3080.4098 3091.2799 3101.3878 3105.5093 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