Gaussian 09 GINC-KIMIK2080 CBGUSER 000143708 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:8,9,12,13,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,9.3,10.3,12.1,13.1/rA:25O1O1CCCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s4;s2s5s10;s4;s5s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8512.inp" -scrdir="/scratch/" chk=000143708.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 10 11 4 5 6 7 10 12 14 11 13 15 8 16 17 9 18 19 9 20 21 22 23 11 13 24 25 1.2081 1.2082 1.5587 1.5594 1.5465 1.5511 1.5188 1.516 1.0875 1.5196 1.5153 1.0875 1.5217 1.0945 1.0972 1.5227 1.0949 1.0972 1.5148 1.0964 1.0937 1.0965 1.0936 1.5095 1.3484 1.0786 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 6 3 3 3 10 10 12 3 3 3 11 11 13 3 3 3 8 8 16 3 3 3 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 4 2 2 5 4 4 13 5 5 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 7 6 7 7 10 12 14 12 14 14 11 13 15 13 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 4 11 11 5 10 10 13 24 24 12 25 25 94.4243 114.4779 114.4367 115.0006 113.8061 104.9853 99.8563 99.8107 116.7354 102.5205 116.6564 118.2212 99.9553 99.7625 116.7665 102.418 116.522 118.3697 105.413 113.8882 110.2892 110.2782 109.0148 107.8816 105.5374 113.7784 110.4341 110.1588 108.9038 107.947 103.0996 110.2662 112.2563 110.4239 112.4344 108.3147 103.273 110.1825 112.2508 110.3671 112.4647 108.2609 130.6681 124.3441 104.8413 130.6601 124.3329 104.8566 108.0839 125.7731 126.1089 108.0397 125.8023 126.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 12 12 14 14 3 3 10 10 14 14 3 3 13 13 15 15 3 3 11 11 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 4 4 4 4 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 10 10 10 10 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 12 14 10 12 14 10 12 14 11 13 15 11 13 15 11 13 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 11 1 11 1 11 13 24 13 24 13 24 2 10 2 10 2 10 12 25 12 25 12 25 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 2 5 2 5 5 25 5 25 55.2591 -49.4165 -178.058 -64.8055 -169.4811 61.8774 173.9341 69.2585 -59.3829 -55.0082 49.5721 178.3856 64.6368 169.2172 -61.9693 -174.1941 -69.6138 59.1997 -140.8055 98.1775 -23.2734 111.387 -9.6299 -131.0808 -14.4777 -135.4946 103.0545 114.7071 -6.1818 -127.7485 -138.2504 100.8606 -20.706 -11.6462 -132.5352 105.8982 148.7945 -35.5534 -108.7465 66.9057 22.0582 -162.2896 32.7012 -149.3198 -69.7936 108.1854 160.3589 -21.6622 -149.534 34.8706 108.0546 -67.5408 -22.7632 161.6414 -33.1105 149.278 69.4522 -108.1593 -160.8635 21.525 35.3073 -82.5878 156.5452 158.6522 40.7571 -80.1099 -83.0822 159.0227 38.1558 33.5011 -84.3832 154.8803 156.7222 38.8378 -81.8986 -85.0695 157.0461 36.3096 -42.5551 75.2 -163.7896 75.2292 -167.0156 -46.0052 -163.6721 -45.9169 75.0935 0.4662 176.4207 -175.5402 0.4142 0.266 177.8681 -177.7044 -0.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 5065 LenP2D= 18185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.18D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00576 0.00665 0.00976 0.01164 0.01362 0.01681 0.01849 0.02074 0.02182 0.02401 0.03545 0.04007 0.04180 0.04257 0.04499 0.04609 0.05018 0.05190 0.05412 0.05525 0.05705 0.06236 0.06871 0.06944 0.07139 0.07189 0.07274 0.07563 0.08181 0.08708 0.10243 0.10603 0.11124 0.13079 0.14596 0.15631 0.15740 0.17756 0.20563 0.21076 0.23425 0.23942 0.24991 0.25492 0.26677 0.27127 0.27612 0.28542 0.29044 0.29215 0.29787 0.30401 0.32009 0.33973 0.33994 0.34063 0.34086 0.34266 0.34317 0.34396 0.34419 0.35068 0.35107 0.36146 0.36168 0.49277 0.89685 1.00816 RFO step: Lambda=-3.36843793D-06. 1 2 3 0.00167330 0.00000250 0.00000000 0.00000895 0.00000869 0.00000869 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 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.35693 2.35727 2.98602 2.98713 2.96413 2.96350 2.92444 2.90969 2.07566 2.92404 2.91013 2.07545 2.93042 2.08886 2.09268 2.93171 2.08443 2.09171 2.92300 2.09279 2.08646 2.09293 2.08709 2.97749 2.58675 2.06398 2.06403 1.63577 1.99113 2.00601 2.00441 1.99249 1.83800 1.76249 1.77677 2.05946 1.75446 2.00667 2.05467 1.76552 1.77558 2.06005 1.75202 2.00760 2.05365 1.84207 1.97317 1.91150 1.96431 1.90613 1.86623 1.84533 1.96029 1.90737 1.97240 1.91152 1.86660 1.79414 1.92841 1.96235 1.92015 1.98007 1.87859 1.80261 1.92858 1.96119 1.91562 1.97816 1.87765 2.25717 2.21695 1.80887 2.25634 2.21723 1.80950 1.88098 2.17056 2.22654 1.87933 2.17131 2.22694 0.97807 -0.82542 -3.10293 -1.10513 -2.90862 1.09706 3.05248 1.24898 -1.02852 -0.97299 0.82844 3.10398 1.09932 2.90075 -1.10690 -3.05846 -1.25703 1.01851 -2.47455 1.65438 -0.42461 1.94850 -0.20576 -2.28476 -0.25881 -2.41306 1.79112 2.01215 -0.14652 -2.21507 -2.40908 1.71543 -0.35312 -0.19448 -2.35315 1.86148 2.49216 -0.62927 -1.96967 1.19209 0.25527 -2.86615 0.55224 -2.69077 -1.25760 1.78257 2.83269 -0.41031 -2.51154 0.61467 1.95140 -1.20558 -0.27105 2.85515 -0.56079 2.68700 1.25132 -1.78408 -2.84029 0.40750 0.61391 -1.43443 2.74952 2.77377 0.72543 -1.37380 -1.43964 2.79521 0.69597 0.57498 -1.47275 2.71306 2.72600 0.67826 -1.41911 -1.47819 2.75726 0.65988 -0.73243 1.32440 -2.85913 1.32176 -2.90460 -0.80495 -2.85605 -0.79922 1.30043 0.01349 -3.11318 3.13555 0.00888 0.00540 3.03640 -3.03055 0.00045 -0.00065 -0.00063 -0.00036 -0.00036 -0.00007 0.00006 0.00010 0.00010 -0.00006 0.00010 0.00010 -0.00006 -0.00012 -0.00003 -0.00003 -0.00014 -0.00003 -0.00003 0.00001 -0.00005 -0.00003 -0.00006 -0.00004 -0.00038 -0.00010 -0.00007 -0.00006 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00006 0.00009 -0.00002 -0.00013 0.00000 -0.00001 0.00008 0.00009 -0.00002 -0.00014 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00015 0.00016 -0.00002 -0.00013 0.00015 -0.00003 -0.00008 -0.00002 0.00010 -0.00008 -0.00006 0.00014 -0.00007 0.00003 -0.00003 -0.00006 0.00004 -0.00002 -0.00002 0.00007 0.00001 0.00009 -0.00002 0.00002 0.00008 -0.00003 0.00001 0.00003 -0.00008 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00005 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00010 0.00010 0.00000 0.00000 -0.00005 0.00001 -0.00010 -0.00004 0.00000 0.00006 0.00001 -0.00009 -0.00007 -0.00017 0.00005 -0.00005 0.00003 -0.00002 0.00010 0.00005 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00005 0.00005 -0.00005 0.00004 0.00001 0.00005 -0.00004 -0.00001 -0.00045 -0.00044 -0.00046 -0.00049 0.00002 -0.00002 -0.00009 -0.00014 -0.00017 -0.00011 -0.00009 -0.00017 -0.00033 -0.00019 -0.00013 -0.00030 -0.00015 -0.00013 -0.00047 -0.00017 -0.00013 -0.00017 -0.00016 -0.00074 -0.00004 -0.00017 -0.00016 0.00006 0.00023 0.00004 0.00027 -0.00007 -0.00045 0.00049 -0.00028 -0.00025 -0.00022 0.00014 0.00015 0.00043 -0.00027 -0.00022 -0.00020 0.00014 0.00013 0.00015 0.00021 0.00014 -0.00047 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-0.00174 -0.00815 -0.00203 -0.00217 0.00395 0.00221 0.00239 -0.00112 -0.00095 2.35607 2.35643 2.98366 2.98495 2.96390 2.96384 2.92480 2.91024 2.07539 2.92454 2.91042 2.07517 2.92966 2.08869 2.09256 2.93097 2.08428 2.09158 2.92281 2.09256 2.08629 2.09269 2.08690 2.97608 2.58668 2.06370 2.06376 1.63628 1.99087 2.00666 2.00421 1.99260 1.83733 1.76279 1.77760 2.06001 1.75286 2.00623 2.05484 1.76722 1.77602 2.06062 1.74924 2.00751 2.05363 1.84208 1.97343 1.91102 1.96453 1.90576 1.86655 1.84565 1.96097 1.90740 1.97200 1.91098 1.86650 1.79374 1.92854 1.96289 1.91988 1.98001 1.87864 1.80236 1.92878 1.96164 1.91531 1.97810 1.87763 2.25641 2.21805 1.80863 2.25553 2.21809 1.80934 1.88074 2.17017 2.22749 1.87868 2.17072 2.22820 0.97784 -0.82427 -3.10314 -1.10533 -2.90743 1.09688 3.05288 1.25078 -1.02810 -0.97049 0.82856 3.10486 1.10175 2.90080 -1.10608 -3.05703 -1.25797 1.01833 -2.47693 1.65157 -0.42766 1.94575 -0.20893 -2.28817 -0.26104 -2.41573 1.78822 2.01322 -0.14558 -2.21445 -2.40690 1.71748 -0.35139 -0.19300 -2.35179 1.86252 2.49603 -0.63160 -1.96525 1.19031 0.25849 -2.86913 0.54989 -2.68982 -1.26006 1.78342 2.83194 -0.40776 -2.50937 0.61056 1.95341 -1.20985 -0.26694 2.85298 -0.56203 2.68544 1.25125 -1.78447 -2.84265 0.40482 0.61599 -1.43187 2.75158 2.77631 0.72844 -1.37130 -1.43681 2.79851 0.69877 0.57469 -1.47263 2.71278 2.72652 0.67920 -1.41858 -1.47842 2.75744 0.65967 -0.73346 1.32332 -2.86051 1.32054 -2.90588 -0.80652 -2.85744 -0.80067 1.29869 0.00534 -3.11521 3.13338 0.01283 0.00762 3.03879 -3.03168 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000647 0.000099 0.006933 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.887697e-06 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 10 11 4 5 6 7 10 12 14 11 13 15 8 16 17 9 18 19 9 20 21 22 23 11 13 24 25 1.2472 1.2474 1.5801 1.5807 1.5685 1.5682 1.5475 1.5397 1.0984 1.5473 1.54 1.0983 1.5507 1.1054 1.1074 1.5514 1.103 1.1069 1.5468 1.1075 1.1041 1.1075 1.1044 1.5756 1.3689 1.0922 1.0922 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-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 A52 A53 A54 4 4 4 5 5 6 3 3 3 10 10 12 3 3 3 11 11 13 3 3 3 8 8 16 3 3 3 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 4 2 2 5 4 4 13 5 5 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 7 6 7 7 10 12 14 12 14 14 11 13 15 13 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 4 11 11 5 10 10 13 24 24 12 25 25 93.723 114.0831 114.9358 114.8443 114.1611 105.3099 100.9831 101.8012 117.9981 100.523 114.9736 117.7238 101.1571 101.7334 118.0324 100.3836 115.0271 117.6656 105.5429 113.0546 109.5209 112.5469 109.2134 106.9268 105.7299 112.3162 109.2842 113.0104 109.5221 106.9485 102.7967 110.49 112.4343 110.0165 113.4494 107.6353 103.282 110.4998 112.3677 109.757 113.3401 107.5817 129.3264 127.0219 103.6408 129.2788 127.038 103.6768 107.7722 124.3637 127.5715 107.6779 124.4068 127.5943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 12 12 14 14 3 3 10 10 14 14 3 3 13 13 15 15 3 3 11 11 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 4 4 4 4 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 10 10 10 10 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 10 12 14 10 12 14 10 12 14 11 13 15 11 13 15 11 13 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 11 1 11 1 11 13 24 13 24 13 24 2 10 2 10 2 10 12 25 12 25 12 25 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 2 5 2 5 5 25 5 56.0394 -47.2932 -177.7845 -63.3191 -166.6516 62.8571 174.894 71.5614 -58.9299 -55.7481 47.4662 177.8447 62.9867 166.201 -63.4205 -175.2367 -72.0224 58.3562 -141.7812 94.7892 -24.3285 111.6405 -11.789 -130.9068 -14.8288 -138.2583 102.6239 115.2878 -8.3948 -126.9143 -138.0303 98.2871 -20.2324 -11.1428 -134.8254 106.6551 142.7901 -36.0544 -112.8539 68.3017 14.6261 -164.2184 31.6408 -154.17 -72.0554 102.1338 162.3014 -23.5093 -143.9006 35.2178 111.8072 -69.0744 -15.5301 163.5883 -32.1309 153.9536 71.6954 -102.2201 -162.7364 23.3481 35.1742 -82.1867 157.5361 158.9252 41.5643 -78.713 -82.4856 160.1535 39.8763 32.9442 -84.3824 155.4468 156.1882 38.8617 -81.3092 -84.6942 157.9792 37.8084 -41.965 75.8825 -163.8162 75.7311 -166.4214 -46.1201 -163.6398 -45.7922 74.509 0.7732 -178.3719 179.6536 0.5085 0.3096 173.973 -173.6378 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 0 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,9.3,10.3,12.1,13.1/rA:25O1O1CCCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s4;s2s5s10;s4;s5s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.872567 0.000000 3.496463 3.501999 0.000000 2.481541 3.567686 1.558655 0.000000 3.568943 2.482307 1.559365 2.288233 0.000000 3.786635 3.806701 1.546476 2.611221 2.619458 0.000000 4.927024 4.925475 1.551142 2.614534 2.605825 2.457265 0.000000 5.286554 5.098979 2.440942 3.759405 3.531762 1.521741 2.381696 0.000000 5.628362 5.783266 2.447445 3.561743 3.743096 2.378096 1.522691 1.514835 0.000000 1.208121 2.407462 2.355162 1.518848 2.400900 2.911335 3.806529 4.365503 4.635689 0.000000 2.407479 1.208244 2.358021 2.400026 1.519639 2.921710 3.804529 4.243537 4.732760 1.509531 0.000000 3.292962 3.827719 2.352177 1.515951 2.319434 3.793034 2.962508 4.746157 4.312930 2.367132 2.759824 0.000000 3.839364 3.286651 2.351389 2.320635 1.515285 3.795653 2.955160 4.640163 4.399870 2.766455 2.365531 1.348409 0.000000 2.817817 4.513817 2.266509 1.087473 3.328599 2.977320 2.962138 3.982662 3.604378 2.229695 3.391744 2.244958 3.297133 0.000000 4.511583 2.817826 2.267508 3.328704 1.087467 2.988756 2.949988 3.566112 3.937486 3.390218 2.228847 3.298164 2.246024 4.325318 0.000000 3.776204 3.228991 2.227214 3.219275 2.688090 1.094529 3.331890 2.160603 3.330173 3.010403 2.650771 4.308777 4.088577 3.754704 2.853833 0.000000 3.509955 4.273532 2.184536 2.647324 3.413958 1.097201 3.069295 2.146517 2.797136 2.908827 3.400360 4.074726 4.397475 2.644689 3.969871 1.771816 0.000000 5.146993 5.536859 2.230302 2.673260 3.233095 3.314080 1.094856 3.326662 2.160176 4.100236 4.358823 2.747757 3.078995 2.784111 3.744883 4.257019 3.686033 0.000000 5.607175 5.070748 2.190502 3.392408 2.630695 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13249 0.85914 0.98293 0.82912 1.09248 1.03042 1.26592 0.27005 0.30602 0.33731 1.13249 0.85914 0.98274 0.82914 1.09403 1.00617 1.28897 0.26794 0.28611 0.35735 1.17445 0.81387 0.72813 0.53221 0.87339 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0.24278 0.51700 0.21931 0.51707 0.21957 4.8372 -3.0051 0.2501 5.7001 -86.8334 -74.6178 -76.8452 9.3435 -0.7288 -0.1903 -7.4013 4.8143 2.5870 9.3435 -0.7288 -0.1903 10.9979 -7.4879 2.6985 -6.7213 -18.6491 2.1101 7.2720 -11.0698 -1.7583 0.1940 -1616.4282 -615.6396 -438.9180 27.8857 2.5729 12.0907 0.1804 -4.4767 -1.6767 -378.6241 -363.2064 -173.8421 -4.8199 -0.4446 18.4128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,9.3,10.3,12.1,13.1/rA:25O1O1CCCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s4;s2s5s10;s4;s5s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078006 0.000000 3.561633 3.569663 0.000000 2.529212 3.673517 1.580131 0.000000 3.673476 2.528681 1.580721 2.306483 0.000000 3.801022 3.831309 1.568549 2.641956 2.653774 0.000000 5.005502 5.003777 1.568219 2.654351 2.643340 2.493721 0.000000 5.330807 5.129713 2.483666 3.822376 3.589337 1.550710 2.429400 0.000000 5.694107 5.857575 2.487019 3.627654 3.802627 2.420702 1.551391 1.546785 0.000000 1.247231 2.531083 2.413192 1.547549 2.455552 2.954713 3.881455 4.442755 4.725573 0.000000 2.530751 1.247412 2.416502 2.455114 1.547333 2.969019 3.878363 4.314557 4.823069 1.575622 0.000000 3.349193 3.916267 2.421320 1.539740 2.350642 3.866401 3.077690 4.869544 4.451551 2.374038 2.786345 0.000000 3.931397 3.339130 2.420795 2.351854 1.539972 3.871087 3.069054 4.761704 4.534789 2.794732 2.371648 1.368851 0.000000 2.812967 4.628520 2.309288 1.098391 3.364378 3.034602 3.023227 4.075802 3.698349 2.244259 3.456624 2.269542 3.339624 0.000000 4.625930 2.814337 2.310130 3.364347 1.098278 3.053859 3.005402 3.650891 4.018980 3.455852 2.244619 3.339044 2.268992 4.384423 0.000000 3.742753 3.183368 2.245035 3.219161 2.709425 1.105379 3.384193 2.222856 3.400053 3.003286 2.645894 4.341001 4.130109 3.779468 2.921679 0.000000 3.480696 4.319801 2.201710 2.664645 3.447030 1.107399 3.098763 2.182037 2.837876 2.933387 3.452284 4.128685 4.459336 2.684204 4.036327 1.777917 0.000000 5.208181 5.609746 2.233754 2.690936 3.237871 3.357452 1.103031 3.399931 2.227405 4.150028 4.409174 2.829938 3.148184 2.831048 3.766130 4.302099 3.724898 0.000000 5.691398 5.115272 2.197963 3.420909 2.646560 3.130370 1.106886 2.871812 2.186252 4.486175 4.114247 3.483114 3.053214 3.982906 2.633779 3.798222 3.953711 1.775868 0.000000 5.912437 5.107274 2.914957 4.434461 3.586595 2.198512 2.792287 1.107457 2.188994 4.936887 4.447995 5.262249 4.862135 4.886934 3.309805 2.472580 3.084374 3.864689 2.800762 0.000000 5.853519 5.860676 3.449500 4.616236 4.601375 2.220483 3.424674 1.104106 2.229530 5.134916 5.133235 5.810653 5.802439 4.697444 4.669561 2.723283 2.440539 4.293525 3.924473 1.785047 0.000000 5.644690 6.362529 2.939143 3.665883 4.446802 2.780802 2.199293 2.185713 1.107531 4.838830 5.271461 4.652592 5.038117 3.403488 4.861028 3.852086 2.755922 2.466911 3.082748 3.093367 2.492436 0.000000 6.778424 6.740158 3.445448 4.634170 4.578117 3.417485 2.220515 2.228448 1.104441 5.772300 5.745828 5.276490 5.244201 4.711452 4.606629 4.296677 3.894112 2.744863 2.435330 2.496809 2.716627 1.784766 0.000000 3.816699 4.767976 3.444276 2.337136 3.418957 4.858649 3.903351 5.833695 5.257549 3.106868 3.723359 1.092213 2.211319 2.695285 4.370822 5.376986 4.989077 3.391558 4.321233 6.282927 6.740616 5.323292 6.035955 0.000000 4.788866 3.804248 3.443401 3.420327 2.337817 4.865847 3.889633 5.655044 5.395794 3.734233 3.105393 2.211552 1.092236 4.371328 2.694828 5.038413 5.522034 3.905749 3.622967 5.610567 6.726377 5.975478 5.979823 2.701166 0.000000 1.3560221 0.6849963 0.6335807 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 26874 LenC2= 5054 LenP2D= 18068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.39D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.717233437719 -575.806713281199 -0.089479843479 -575.901307850891 -0.094594569693 -575.301909799501 0.599398051390 -575.934411541914 -0.632501742413 -575.991464509604 -0.057052967690 -575.992948810894 -0.001484301291 -575.993000534960 -0.000051724066 -575.993005135420 -0.000004600460 -575.993137363432 -0.000132228011 -575.993136469771 0.000000893660 -575.993137794884 -0.000001325113 -575.993137805650 -0.000000010765 -575.993137815103 -0.000000009454 -575.993137816237 -0.000000001134 -575.993137816297 -0.000000000060 -575.993137816302 -0.000000000005 -575.993137816312 -0.000000000010 -575.993137816 18 5.742376702806e+02 -2.978856306043e+03 1.010557906092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90309216e+00 -1.18231277e+00 9.84054360e-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 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 -0.040035210 0.027782243 -0.043861632 -0.040331966 0.034079288 0.038779888 0.007953300 0.001970415 -0.000134233 0.011161341 0.000143206 -0.005687878 0.010745530 0.002186181 0.005407765 -0.004526611 0.005824066 0.000104790 0.002156620 -0.007222707 -0.001864427 0.007931247 0.009779116 0.000627704 0.009835176 -0.002665696 -0.000915368 0.024782423 -0.023314003 0.010001537 0.025310900 -0.024794784 -0.006212181 -0.004061901 -0.009071889 -0.011044319 -0.003908350 -0.007691087 0.012753584 0.000361773 -0.000125458 -0.007301837 0.000491311 0.000763487 0.007160392 -0.006979808 0.004362543 0.001693353 -0.002166224 0.002191314 -0.005606688 -0.004148880 -0.005978902 -0.000356595 -0.001369451 -0.003241779 0.005207664 0.002093106 0.000547311 0.006728834 0.003592420 0.006667839 -0.000153631 0.002054091 0.001123208 -0.006688451 0.006873753 -0.003041849 0.000463026 -0.003986594 -0.005688990 -0.006798140 -0.003827995 -0.004583074 0.007696840 0.043861632 0.013198653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.007678472995 -576.007874469167 -0.000195996171 -576.007856006900 0.000018462266 -576.007880496878 -0.000024489977 -576.007881477930 -0.000000981052 -576.008023244470 -0.000141766539 -576.008023446140 -0.000000201670 -576.008023394126 0.000000052014 -576.008023488351 -0.000000094225 -576.008023503173 -0.000000014822 -576.008023503348 -0.000000000175 -576.008023503438 -0.000000000090 -576.008023503438 0.000000000000 -576.008023503445 -0.000000000007 -576.008023503 14 5.731846678696e+02 -2.947051322444e+03 9.953357446790e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.780548 -18.780505 -10.004666 -10.004560 -9.942942 -9.937897 -9.937411 -9.934383 -9.934286 -9.906556 -9.905761 -9.903605 -9.903333 -0.982078 -0.964576 -0.840144 -0.760788 -0.683405 -0.676584 -0.653240 -0.632581 -0.560375 -0.525965 -0.513983 -0.507589 -0.471629 -0.458159 -0.441904 -0.431365 -0.415428 -0.393921 -0.382993 -0.380622 -0.379504 -0.357764 -0.353381 -0.349916 -0.324054 -0.317102 -0.309302 -0.307756 -0.304645 -0.293489 -0.287196 -0.256529 -0.250229 -0.187685 -0.121984 -0.074567 0.001027 0.059494 0.078132 0.085566 0.090219 0.100395 0.105251 0.108608 0.111243 0.118351 0.123810 0.136054 0.145172 0.157039 0.162243 0.165615 0.172314 0.176572 0.189302 0.195791 0.201468 0.209952 0.217400 0.220778 0.238022 0.251913 0.253667 0.260444 0.282935 0.286044 0.303529 0.307800 0.326851 0.341205 0.349522 0.357567 0.372752 0.377192 0.388632 0.392607 0.412238 0.413061 0.425594 0.435487 0.443012 0.453715 0.464644 0.473429 0.486703 0.496195 0.513628 0.517118 0.531330 0.549786 0.560137 0.595496 0.600616 0.627257 0.639881 0.669101 0.691425 0.706161 0.761766 0.769549 0.791990 0.828644 0.884969 0.894168 0.904741 0.922081 0.935726 0.949414 0.991719 1.023516 1.027204 1.041937 1.068920 1.089649 1.103293 1.126916 1.146062 1.172637 1.196824 1.205357 1.230065 1.259203 1.342503 1.377331 1.453355 1.467351 1.682772 1.687580 22.354718 22.489411 22.515695 22.528146 22.565787 22.611018 22.628436 22.650209 22.667993 22.675948 22.686677 41.525039 41.529812 29.116547 29.116539 15.955281 15.954419 15.959519 15.954619 15.957019 15.955430 15.955526 15.956952 15.957166 15.958219 15.957901 2.601063 2.779686 1.367640 1.340590 1.552119 1.558623 1.426967 1.595332 1.530766 1.284857 1.432313 1.277923 1.154134 1.490184 1.060755 1.361317 1.318233 1.918548 1.090741 1.751163 1.765742 1.248660 1.448142 1.586644 1.809599 1.460949 1.391898 1.347000 1.338067 1.142635 1.421963 1.452924 2.306747 2.223271 2.177178 1.539266 2.110906 1.057944 1.208907 1.280960 1.177672 1.249338 1.087075 1.251506 1.429924 1.250470 1.277731 1.358914 1.324491 1.403519 1.522687 1.555147 1.519158 1.435801 1.580345 1.312588 1.308537 1.443635 1.332939 1.169237 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13258 0.85907 0.98593 0.84909 1.09427 1.02710 1.23444 0.30070 0.31687 0.33676 1.13257 0.85907 0.98567 0.84961 1.09741 1.00375 1.25500 0.29922 0.29796 0.35529 1.17451 0.81391 0.72780 0.55094 0.86200 0.86617 0.79915 -0.04830 -0.00724 -0.08535 1.17432 0.81397 0.72397 0.66276 0.85631 0.84551 0.92884 0.10924 0.06625 0.25313 1.17432 0.81397 0.72362 0.66309 0.85619 0.84972 0.92491 0.10870 0.05972 0.24798 1.17429 0.81417 0.72033 0.67900 0.87068 0.86766 0.92510 0.10375 0.11864 0.23898 1.17430 0.81416 0.72338 0.66834 0.83552 0.89728 0.92447 0.06332 0.16159 0.24065 1.17432 0.81423 0.72479 0.62672 0.85255 0.88604 0.91237 0.09686 0.14995 0.20022 1.17432 0.81424 0.72489 0.62146 0.89237 0.84727 0.91150 0.17259 0.07466 0.19848 1.17469 0.81372 0.79044 0.38814 0.81277 0.73032 0.89165 0.09251 0.12336 0.08837 1.17470 0.81372 0.78992 0.39461 0.81504 0.72570 0.89326 0.10100 0.13237 0.09023 1.17450 0.81405 0.75696 0.53024 0.78544 0.85534 0.92073 0.20991 0.13849 0.02068 1.17450 0.81404 0.75740 0.52844 0.78440 0.84460 0.93220 0.20684 0.11248 0.04561 0.51388 0.18615 0.51402 0.18558 0.51403 0.24516 0.51309 0.25996 0.51493 0.25260 0.51408 0.26601 0.51408 0.27588 0.51471 0.25531 0.51414 0.27726 0.51472 0.25670 0.51049 0.23267 0.51051 0.23281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.136820 -0.135555 0.346423 -0.434292 -0.422220 -0.512594 -0.503017 -0.438043 -0.431779 0.094025 0.069461 -0.206326 -0.200496 0.299973 0.300397 0.240810 0.226945 0.232472 0.219917 0.210043 0.229981 0.208593 0.228580 0.256843 0.256678 0.00000 1.85054802e+00 -1.27494157e+00 9.83600468e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7036 -3.2406 0.2500 5.7173 -86.2042 -75.2613 -77.7117 10.1126 -0.7173 -0.2563 -6.4784 4.4644 2.0140 10.1126 -0.7173 -0.2563 9.9057 -6.0712 2.6538 -7.3232 -19.1538 1.9646 7.7476 -12.8468 -2.1562 0.2278 -1650.7445 -645.1878 -470.9064 22.4413 4.0498 8.9851 -0.0149 -3.5845 -2.3345 -386.8381 -377.3723 -183.9956 -5.0393 0.3737 20.1164 0 -576.0080235 4.635E-9 2.28E-4 -4.8165576,3.31917,1.4973875,7.5184413,-0.5333321,-0.1905619 C01 [X(C11H12O2)] 1.850548 -1.2749416 0.09836 @ 0.000429875 -0.000400300 0.000310327 0.000475535 -0.000349500 -0.000264538 -0.000635175 -0.000249460 -0.000017061 0.000656025 0.000210517 0.000158161 0.000714564 0.000296577 -0.000204455 0.000090517 -0.000014260 0.000089309 0.000079521 0.000101821 -0.000021648 -0.000138148 0.000095330 -0.000039790 -0.000038906 -0.000167552 0.000028448 -0.000505736 0.000473757 0.000102939 -0.000737194 0.000118482 -0.000139307 -0.000312250 -0.000079358 0.000057658 -0.000263807 -0.000161304 -0.000068562 -0.000044578 0.000029300 0.000046631 -0.000054317 -0.000012941 -0.000052456 0.000011674 -0.000014552 -0.000015249 0.000029375 -0.000061994 0.000011371 0.000074404 0.000026774 0.000010895 0.000023933 0.000018623 -0.000029288 -0.000013421 -0.000033555 -0.000042399 0.000006828 -0.000024810 0.000050383 -0.000011701 0.000024255 0.000060144 -0.000017154 0.000043236 -0.000026594 0.000093224 0.000057325 -0.000024200 0.000086911 0.000073589 0.000019281 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,9.3,10.3,12.1,13.1/rA:25O1O1CCCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s4;s2s5s10;s4;s5s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000143708 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:8,9,12,13,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,9.3,10.3,12.1,13.1/rA:25O1O1CCCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s4;s2s5s10;s4;s5s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7234.inp" -scrdir="/scratch/" chk=000143708-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 000143708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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| 0.000716 0.000230 0.096340 0.034038 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.833272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.5228918837 154 360 154 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,9.3,10.3,12.1,13.1/rA:25O1O1CCCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s4;s2s5s10;s4;s5s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078007 0.000000 3.561633 3.569663 0.000000 2.529212 3.673516 1.580132 0.000000 3.673476 2.528681 1.580720 2.306483 0.000000 3.801023 3.831309 1.568549 2.641956 2.653774 0.000000 5.005502 5.003777 1.568219 2.654351 2.643339 2.493721 0.000000 5.330807 5.129713 2.483665 3.822376 3.589336 1.550710 2.429399 0.000000 5.694107 5.857574 2.487019 3.627654 3.802626 2.420702 1.551391 1.546785 0.000000 1.247231 2.531082 2.413192 1.547550 2.455552 2.954714 3.881456 4.442756 4.725574 0.000000 2.530752 1.247412 2.416502 2.455114 1.547333 2.969020 3.878363 4.314558 4.823069 1.575622 0.000000 3.349194 3.916267 2.421320 1.539740 2.350642 3.866401 3.077690 4.869544 4.451551 2.374039 2.786345 0.000000 3.931397 3.339130 2.420795 2.351854 1.539973 3.871087 3.069053 4.761703 4.534789 2.794733 2.371648 1.368850 0.000000 2.812967 4.628520 2.309288 1.098392 3.364378 3.034602 3.023227 4.075802 3.698348 2.244260 3.456624 2.269543 3.339624 0.000000 4.625931 2.814338 2.310130 3.364347 1.098279 3.053859 3.005402 3.650891 4.018979 3.455852 2.244619 3.339044 2.268992 4.384423 0.000000 3.742753 3.183368 2.245035 3.219161 2.709425 1.105379 3.384193 2.222857 3.400053 3.003286 2.645894 4.341001 4.130109 3.779468 2.921680 0.000000 3.480697 4.319801 2.201710 2.664645 3.447029 1.107399 3.098763 2.182037 2.837876 2.933388 3.452284 4.128685 4.459336 2.684204 4.036327 1.777916 0.000000 5.208181 5.609746 2.233754 2.690936 3.237871 3.357453 1.103031 3.399931 2.227405 4.150028 4.409174 2.829937 3.148184 2.831048 3.766130 4.302100 3.724899 0.000000 5.691398 5.115272 2.197963 3.420909 2.646560 3.130370 1.106886 2.871811 2.186251 4.486176 4.114247 3.483113 3.053214 3.982905 2.633779 3.798223 3.953711 1.775867 0.000000 5.912437 5.107273 2.914957 4.434461 3.586594 2.198511 2.792287 1.107457 2.188994 4.936887 4.447994 5.262248 4.862135 4.886933 3.309804 2.472580 3.084373 3.864689 2.800761 0.000000 5.853519 5.860676 3.449500 4.616236 4.601375 2.220482 3.424674 1.104106 2.229531 5.134916 5.133235 5.810653 5.802438 4.697444 4.669561 2.723283 2.440539 4.293526 3.924473 1.785047 0.000000 5.644691 6.362529 2.939143 3.665883 4.446802 2.780803 2.199293 2.185713 1.107532 4.838830 5.271461 4.652592 5.038116 3.403488 4.861028 3.852086 2.755922 2.466911 3.082747 3.093367 2.492437 0.000000 6.778424 6.740158 3.445447 4.634170 4.578117 3.417484 2.220515 2.228447 1.104441 5.772300 5.745828 5.276490 5.244201 4.711452 4.606629 4.296678 3.894112 2.744863 2.435329 2.496809 2.716627 1.784766 0.000000 3.816698 4.767976 3.444276 2.337136 3.418957 4.858650 3.903351 5.833695 5.257549 3.106868 3.723359 1.092213 2.211319 2.695284 4.370822 5.376986 4.989076 3.391558 4.321234 6.282927 6.740616 5.323291 6.035955 0.000000 4.788866 3.804248 3.443401 3.420327 2.337817 4.865847 3.889633 5.655043 5.395793 3.734234 3.105392 2.211552 1.092236 4.371328 2.694827 5.038413 5.522034 3.905748 3.622967 5.610566 6.726377 5.975478 5.979823 2.701167 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,6,7,4,5,10,11,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:3.3,4.3,9.3,10.3,12.1,13.1/rA:25O1O1CCCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7s8;s1s4;s2s5s10;s4;s5s12;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3560222 0.6849963 0.6335807 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= 26874 LenC2= 5054 LenP2D= 18068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.39D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.735315733369 -575.811857218729 -0.076541485360 -575.891481535977 -0.079624317248 -575.360793069611 0.530688466366 -575.967776886883 -0.606983817273 -576.002422358969 -0.034645472086 -576.007813785644 -0.005391426674 -576.007926077828 -0.000112292184 -576.007931917562 -0.000005839734 -576.008006571573 -0.000074654011 -576.008006137331 0.000000434241 -576.008006858001 -0.000000720669 -576.008006911100 -0.000000053100 -576.008006932756 -0.000000021656 -576.008006934259 -0.000000001502 -576.008006934304 -0.000000000045 -576.008006934324 -0.000000000020 -576.008006934324 0.000000000000 -576.008006934 18 5.731847743369e+02 -2.947051533491e+03 9.953358603364e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097350. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 1.85D+02 6.06D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 6.86D+01 1.57D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 2.29D-01 5.48D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.63D-04 1.47D-03. 47 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 3.36D-08 1.88D-05. 4 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 5.10D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 1.14D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.028 5.578 110.018 -0.454 0.089 105.545 186.300 31.964 207.775 -2.874 1.303 226.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1171.200S 2017-07-19T08:33:31.000+02:00 -18.78055 -18.78050 -10.00466 -10.00456 -9.94294 -9.93789 -9.93740 -9.93438 -9.93428 -9.90656 -9.90576 -9.90361 -9.90333 -0.98208 -0.96458 -0.84014 -0.76079 -0.68340 -0.67658 -0.65324 -0.63258 -0.56037 -0.52597 -0.51398 -0.50759 -0.47163 -0.45816 -0.44190 -0.43137 -0.41543 -0.39392 -0.38299 -0.38062 -0.37950 -0.35776 -0.35338 -0.34991 -0.32405 -0.31710 -0.30930 -0.30776 -0.30465 -0.29349 -0.28720 -0.25653 -0.25023 -0.18768 -0.12198 -0.07456 0.00103 0.05950 0.07813 0.08557 0.09022 0.10040 0.10525 0.10861 0.11125 0.11836 0.12381 0.13606 0.14517 0.15704 0.16225 0.16562 0.17231 0.17657 0.18930 0.19579 0.20147 0.20995 0.21740 0.22078 0.23803 0.25192 0.25367 0.26045 0.28295 0.28605 0.30352 0.30780 0.32687 0.34121 0.34952 0.35757 0.37276 0.37720 0.38864 0.39262 0.41224 0.41305 0.42560 0.43549 0.44301 0.45372 0.46464 0.47342 0.48672 0.49619 0.51362 0.51712 0.53133 0.54979 0.56014 0.59551 0.60062 0.62726 0.63989 0.66911 0.69143 0.70618 0.76177 0.76956 0.79202 0.82865 0.88498 0.89417 0.90476 0.92208 0.93572 0.94942 0.99172 1.02352 1.02720 1.04195 1.06893 1.08965 1.10329 1.12691 1.14607 1.17264 1.19682 1.20536 1.23007 1.25920 1.34250 1.37733 1.45336 1.46736 1.68276 1.68757 22.35472 22.48941 22.51570 22.52815 22.56579 22.61102 22.62844 22.65021 22.66800 22.67595 22.68668 41.52504 41.52981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.136828 -0.135563 0.346621 -0.434305 -0.422290 -0.512656 -0.503082 -0.438110 -0.431766 0.094047 0.069514 -0.206339 -0.200490 0.299958 0.300390 0.240817 0.226955 0.232468 0.219914 0.210061 0.229996 0.208587 0.228583 0.256845 0.256673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.136828 -0.135563 0.346621 -0.134347 -0.121900 -0.044883 -0.050701 0.001948 0.005404 0.094047 0.069514 0.050505 0.056183 0.00000 1.81523022e+00 1.32300567e+00 -1.18750195e-01 1.18027802e+02 5.57798649e+00 1.10018028e+02 -4.53536433e-01 8.90876401e-02 1.05545498e+02 -17.2641 -12.4060 -0.0007 -0.0004 -0.0003 14.5941 15.6272 101.2788 114.5951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1735 101.2609 114.5860 160.7520 216.9275 264.4476 291.6382 323.2280 369.3213 408.4384 426.3551 476.8033 497.4863 548.6892 650.8479 666.1357 673.0785 709.9843 753.5273 797.2555 809.3711 827.7548 855.9462 873.8622 910.1364 913.3895 932.6185 945.8026 969.0039 981.0138 995.5479 1009.6647 1036.2111 1053.5643 1069.2416 1104.2327 1135.7084 1149.4146 1155.0527 1186.2847 1198.3212 1210.1912 1227.4318 1241.1310 1254.3937 1283.5868 1294.4436 1305.3394 1313.4348 1322.7158 1462.2729 1465.0310 1470.0992 1480.3288 1556.9638 1664.9895 1673.2632 2987.3209 2991.2018 2992.5187 2996.4437 3047.5452 3059.4038 3067.4896 3077.6149 3105.3355 3107.8674 3175.1124 3205.4681 2.5068 7.4655 6.3310 2.7091 3.8408 1.6515 11.5812 2.7528 5.4578 3.5169 4.5322 3.8249 5.1772 1.9830 3.0932 3.4836 2.9066 5.6499 1.7481 3.4507 4.4392 1.8445 2.0972 1.8075 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