Gaussian 09 GINC-KIMIK2027 CBGUSER 000097824 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,11,10,3,2,1/E:(2,3)(4,5)/rA:28OONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11014.inp" -scrdir="/scratch/" chk=000097824.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097824 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 10 27 11 28 4 5 9 6 12 13 7 14 15 8 16 17 8 18 19 20 21 10 22 23 11 24 25 26 1.428 0.9725 1.4242 0.9724 1.4696 1.4697 1.4628 1.5296 1.0937 1.0979 1.5295 1.0981 1.0968 1.5243 1.0976 1.096 1.5245 1.0959 1.0975 1.097 1.0955 1.5275 1.0985 1.0989 1.5252 1.0937 1.0936 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 3 3 3 10 10 22 1 1 1 9 9 11 2 2 2 10 10 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 27 28 5 9 9 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 9 11 24 11 24 24 10 25 26 25 26 26 107.8545 107.496 111.1906 110.4775 110.4656 111.154 111.835 111.013 105.2896 109.7173 107.6186 111.1399 110.8704 109.8167 109.5292 108.0877 107.2795 111.3198 109.5904 109.7844 109.4354 109.6553 106.9542 111.3387 109.7469 109.5527 109.704 109.449 106.9472 110.4568 109.4944 110.1007 109.4987 110.0979 107.128 112.8878 109.6146 111.2305 108.3278 108.982 105.4945 109.5184 108.5038 103.728 113.1343 111.6261 109.8672 108.8534 108.1214 107.1295 112.7041 111.077 108.7617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 1 1 1 9 9 9 24 24 24 1 1 1 2 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 11 24 10 25 26 6 12 13 6 12 13 7 14 15 7 14 15 10 22 23 10 22 23 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 1 11 24 1 11 24 1 11 24 2 25 26 2 25 26 2 25 26 61.1029 -62.8285 -179.6147 -61.9275 60.8166 177.881 -58.9654 -176.3298 63.4576 178.005 60.6406 -59.5721 58.9531 -63.1199 178.5018 -178.0104 59.9166 -58.4618 -58.5691 -179.4197 64.304 177.9804 57.1298 -59.1464 55.8142 -65.3862 177.4226 177.0945 55.8941 -61.2971 -67.3552 171.4444 54.2532 -55.802 -177.4589 65.4025 67.0467 -54.6101 -171.7488 -176.3766 61.9665 -55.1721 -52.321 68.3409 -174.1276 68.97 -170.3681 -52.8367 -174.0044 -53.3425 64.1889 52.3277 -68.3316 174.1361 174.0095 53.3502 -64.1821 -68.9373 170.4034 52.8711 179.7289 -59.0989 65.4372 -58.6904 62.4817 -172.9822 55.6118 176.784 -58.6799 -59.4201 -179.3631 58.2998 178.8363 58.8933 -63.4438 53.349 -66.594 171.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5050 NPrTT= 25035 LenC2= 4818 LenP2D= 16681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00360 0.00529 0.00562 0.00627 0.00643 0.01034 0.01238 0.01821 0.02318 0.03140 0.04055 0.04300 0.04376 0.04550 0.04705 0.04990 0.05103 0.05383 0.05588 0.05653 0.05762 0.05918 0.05999 0.06159 0.06761 0.07180 0.07977 0.08015 0.08079 0.08516 0.08962 0.09070 0.09249 0.09386 0.11381 0.12005 0.12342 0.13061 0.13766 0.14893 0.15836 0.15949 0.16559 0.17181 0.18859 0.20310 0.21214 0.22066 0.24119 0.28127 0.28620 0.29129 0.29457 0.29707 0.31090 0.33336 0.33843 0.33890 0.33918 0.33956 0.33989 0.33999 0.34073 0.34129 0.34135 0.34165 0.34234 0.34368 0.34554 0.34618 0.35037 0.35833 0.37626 0.40739 0.43214 0.52590 0.53044 RFO step: Lambda=-7.45823217D-08. 1 2 0.00104085 0.00000079 0.00000064 0.00000016 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 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 2.77576 1.88066 2.80321 1.87257 2.80944 2.80891 2.80580 2.91392 2.08929 2.12201 2.91403 2.12147 2.08988 2.92145 2.09285 2.09210 2.92162 2.09208 2.09289 2.09780 2.09084 2.90741 2.09096 2.10816 2.90319 2.10746 2.09034 2.08479 1.85559 1.90242 1.93905 1.96374 1.97281 1.93965 1.89998 1.93081 1.92059 1.90522 1.86620 1.93515 1.94222 1.89060 1.90100 1.92099 1.87289 1.93147 1.89913 1.90944 1.91226 1.93139 1.87912 1.93396 1.90980 1.89658 1.93146 1.91158 1.87932 1.92266 1.90704 1.92983 1.90744 1.92960 1.86623 1.95119 1.90483 1.96774 1.88606 1.88656 1.86378 1.86382 1.91354 1.91137 1.96423 1.91587 1.89459 1.91570 1.95646 1.81647 1.93100 1.92301 1.91818 2.80647 0.67375 -1.40324 -1.31794 0.83531 2.90744 -1.03758 3.12759 1.08183 3.01379 0.89577 -1.14999 1.03745 -1.08133 -3.13615 -3.01883 1.14558 -0.90924 -1.46303 2.73468 0.66669 2.60625 0.52078 -1.54721 0.98630 -1.11570 3.11882 3.09221 0.99020 -1.05845 -1.14801 3.03317 0.98451 -0.99022 -3.12469 1.11086 1.15262 -0.98186 -3.02949 -3.08174 1.06697 -0.98067 -0.93416 1.16148 -3.07224 1.16000 -3.02755 -0.97807 -3.05378 -0.95814 1.09133 0.93797 -1.15742 3.07619 3.05977 0.96437 -1.08521 -1.15416 3.03363 0.98406 2.98919 -1.19346 0.91865 -1.19749 0.90304 3.01515 0.81352 2.91405 -1.25702 -0.96565 -3.13378 1.02472 -3.03729 1.07777 -1.04692 1.12165 -1.04647 3.11202 0.00004 0.00007 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00001 -0.00005 0.00008 0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00005 -0.00001 0.00000 -0.00002 0.00004 -0.00008 -0.00005 -0.00007 -0.00002 0.00001 -0.00005 0.00005 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00004 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00004 0.00007 -0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00005 0.00000 0.00008 -0.00004 0.00003 -0.00002 0.00003 -0.00004 -0.00005 -0.00014 0.00016 0.00004 -0.00004 0.00005 -0.00021 0.00000 0.00018 0.00001 -0.00001 0.00006 0.00010 -0.00004 -0.00005 -0.00005 -0.00021 -0.00021 -0.00013 -0.00013 -0.00015 -0.00013 -0.00009 -0.00015 -0.00012 0.00010 0.00004 0.00007 0.00012 0.00012 0.00009 -0.00006 -0.00007 -0.00010 -0.00016 0.00002 0.00003 0.00004 0.00022 0.00024 0.00008 0.00015 0.00016 0.00012 0.00019 0.00020 0.00015 0.00022 0.00023 -0.00018 -0.00023 -0.00022 -0.00020 -0.00026 -0.00025 -0.00013 -0.00018 -0.00018 -0.00008 -0.00016 -0.00014 -0.00014 -0.00022 -0.00020 -0.00013 -0.00021 -0.00019 0.00013 0.00019 0.00022 0.00018 0.00024 0.00028 0.00019 0.00025 0.00029 0.00056 0.00060 0.00074 0.00043 0.00047 0.00061 0.00048 0.00052 0.00066 0.00049 0.00045 0.00058 0.00050 0.00047 0.00059 0.00026 0.00023 0.00035 0.00019 0.00014 -0.00004 0.00001 -0.00008 -0.00001 0.00019 -0.00002 0.00004 -0.00002 0.00000 0.00005 0.00001 -0.00002 -0.00002 0.00007 -0.00002 0.00006 0.00000 -0.00003 0.00007 0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00003 0.00008 0.00004 0.00018 0.00010 -0.00017 0.00033 -0.00001 -0.00003 0.00003 -0.00005 0.00000 0.00006 -0.00001 0.00011 0.00006 -0.00006 -0.00007 -0.00003 0.00006 0.00001 0.00000 0.00009 -0.00015 0.00001 0.00006 -0.00002 0.00001 -0.00008 0.00002 0.00002 0.00013 0.00001 -0.00012 0.00004 -0.00009 0.00003 -0.00028 0.00016 0.00001 0.00033 -0.00018 -0.00001 0.00045 -0.00028 -0.00021 0.00018 -0.00013 -0.00001 -0.00013 -0.00008 0.00020 0.00006 -0.00010 0.00004 -0.00042 -0.00075 -0.00044 -0.00007 -0.00014 0.00000 -0.00002 0.00007 0.00000 -0.00040 -0.00031 -0.00039 -0.00001 0.00000 -0.00006 0.00011 0.00012 0.00005 -0.00078 -0.00112 -0.00122 -0.00104 -0.00138 -0.00148 -0.00016 -0.00031 -0.00032 -0.00023 -0.00038 -0.00039 -0.00019 -0.00034 -0.00035 0.00021 0.00029 0.00028 0.00031 0.00039 0.00037 0.00019 0.00027 0.00025 0.00025 0.00038 0.00036 0.00035 0.00049 0.00046 0.00032 0.00045 0.00043 -0.00028 -0.00039 -0.00040 -0.00031 -0.00043 -0.00044 -0.00033 -0.00045 -0.00046 -0.00031 -0.00026 -0.00025 -0.00007 -0.00002 0.00000 -0.00001 0.00005 0.00006 0.00195 0.00210 0.00207 0.00147 0.00161 0.00159 0.00153 0.00167 0.00165 0.00025 0.00007 -0.00004 -0.00004 0.00001 0.00002 0.00017 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00005 -0.00009 -0.00004 0.00008 0.00002 0.00022 0.00002 -0.00022 0.00026 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00007 0.00010 0.00005 -0.00002 -0.00006 0.00000 0.00003 -0.00001 0.00002 0.00005 -0.00008 0.00000 0.00004 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00008 0.00001 -0.00004 0.00000 -0.00006 0.00001 -0.00025 0.00012 -0.00004 0.00019 -0.00002 0.00002 0.00041 -0.00023 -0.00042 0.00018 0.00005 0.00000 -0.00014 -0.00002 0.00031 0.00003 -0.00015 -0.00001 -0.00062 -0.00096 -0.00056 -0.00020 -0.00029 -0.00013 -0.00011 -0.00008 -0.00013 -0.00030 -0.00027 -0.00031 0.00012 0.00012 0.00003 0.00005 0.00005 -0.00004 -0.00094 -0.00110 -0.00118 -0.00100 -0.00116 -0.00124 -0.00008 -0.00016 -0.00016 -0.00012 -0.00019 -0.00019 -0.00004 -0.00012 -0.00012 0.00004 0.00006 0.00005 0.00011 0.00013 0.00012 0.00007 0.00009 0.00008 0.00017 0.00023 0.00022 0.00022 0.00027 0.00026 0.00019 0.00024 0.00024 -0.00014 -0.00020 -0.00018 -0.00013 -0.00019 -0.00016 -0.00014 -0.00019 -0.00017 0.00024 0.00034 0.00049 0.00036 0.00046 0.00061 0.00048 0.00057 0.00072 0.00244 0.00255 0.00265 0.00197 0.00208 0.00218 0.00179 0.00190 0.00200 2.77601 1.88073 2.80317 1.87254 2.80945 2.80893 2.80597 2.91391 2.08931 2.12199 2.91404 2.12149 2.08988 2.92145 2.09284 2.09214 2.92160 2.09212 2.09289 2.09779 2.09088 2.90740 2.09093 2.10814 2.90324 2.10737 2.09030 2.08487 1.85562 1.90263 1.93907 1.96353 1.97306 1.93962 1.89997 1.93079 1.92060 1.90523 1.86625 1.93509 1.94232 1.89065 1.90099 1.92093 1.87290 1.93150 1.89913 1.90945 1.91231 1.93131 1.87912 1.93400 1.90981 1.89655 1.93141 1.91159 1.87933 1.92274 1.90705 1.92980 1.90744 1.92954 1.86624 1.95094 1.90495 1.96770 1.88626 1.88654 1.86381 1.86423 1.91331 1.91094 1.96441 1.91591 1.89459 1.91555 1.95644 1.81678 1.93103 1.92286 1.91816 2.80585 0.67279 -1.40380 -1.31814 0.83502 2.90731 -1.03768 3.12751 1.08170 3.01349 0.89550 -1.15031 1.03756 -1.08121 -3.13612 -3.01878 1.14563 -0.90928 -1.46398 2.73358 0.66550 2.60525 0.51962 -1.54846 0.98622 -1.11586 3.11867 3.09210 0.99001 -1.05864 -1.14805 3.03305 0.98440 -0.99018 -3.12463 1.11091 1.15273 -0.98173 -3.02937 -3.08168 1.06705 -0.98059 -0.93399 1.16170 -3.07202 1.16022 -3.02728 -0.97781 -3.05359 -0.95790 1.09157 0.93783 -1.15762 3.07601 3.05964 0.96418 -1.08537 -1.15429 3.03344 0.98389 2.98944 -1.19313 0.91914 -1.19713 0.90349 3.01576 0.81400 2.91462 -1.25630 -0.96321 -3.13122 1.02737 -3.03532 1.07985 -1.04474 1.12344 -1.04457 3.11402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.005195 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.010824e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 10 27 11 28 4 5 9 6 12 13 7 14 15 8 16 17 8 18 19 20 21 10 22 23 11 24 25 26 1.4689 0.9952 1.4834 0.9909 1.4867 1.4864 1.4848 1.542 1.1056 1.1229 1.542 1.1226 1.1059 1.546 1.1075 1.1071 1.5461 1.1071 1.1075 1.1101 1.1064 1.5385 1.1065 1.1156 1.5363 1.1152 1.1062 1.1032 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 3 3 3 10 10 22 1 1 1 9 9 11 2 2 2 10 10 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 27 28 5 9 9 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 9 11 24 11 24 24 10 25 26 25 26 26 106.3178 109.0004 111.0996 112.5143 113.0335 111.1338 108.8609 110.6275 110.0419 109.161 106.9252 110.8762 111.2808 108.3235 108.9195 110.0647 107.309 110.6651 108.8123 109.4027 109.5643 110.6608 107.6659 110.8078 109.4233 108.666 110.6644 109.5255 107.677 110.1603 109.2654 110.5712 109.2881 110.558 106.927 111.795 109.1388 112.7435 108.0635 108.092 106.7869 106.7892 109.6375 109.5133 112.542 109.7711 108.5522 109.7613 112.097 104.0761 110.6382 110.1803 109.9033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 28 28 28 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 1 1 1 9 9 9 24 24 1 1 1 2 2 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 11 24 10 25 26 6 12 13 6 12 13 7 14 15 7 14 15 10 22 23 10 22 23 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 1 11 24 1 11 24 1 11 24 2 25 26 2 25 26 2 25 160.799 38.6032 -80.3996 -75.5122 47.8595 166.5838 -59.4487 179.1978 61.9843 172.6772 51.3237 -65.8897 59.4414 -61.9556 -179.6879 -172.9663 65.6368 -52.0955 -83.8256 156.6857 38.1983 149.3272 29.8385 -88.6489 56.5111 -63.9251 178.6955 177.1707 56.7345 -60.6449 -65.7759 173.7879 56.4085 -56.7353 -179.0316 63.6476 66.0401 -56.2563 -173.577 -176.5709 61.1328 -56.188 -53.5234 66.5477 -176.0262 66.4633 -173.4656 -56.0395 -174.9685 -54.8974 62.5287 53.7419 -66.3154 176.2525 175.3117 55.2544 -62.1777 -66.1282 173.8144 56.3824 171.2683 -68.3804 52.6348 -68.6113 51.7401 172.7553 46.6114 166.9628 -72.0221 -55.3278 -179.5523 58.7121 -174.024 61.7515 -59.9841 64.2659 -59.9586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:8,6,7,4,5,9,11,10,3,2,1/E:(2,3)(4,5)/rA:28OONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782128 0.000000 3.725371 4.310254 0.000000 4.207568 4.528937 1.469556 0.000000 4.822855 5.712304 1.469680 2.425067 0.000000 5.672356 5.552664 2.474221 1.529629 2.900689 0.000000 6.157186 6.583733 2.473970 2.900240 1.529457 2.504342 0.000000 6.518018 6.752285 2.922575 2.521623 2.521929 1.524277 1.524475 0.000000 2.414573 3.776325 1.462773 2.409014 2.408943 3.773307 3.772984 4.291503 0.000000 1.428015 2.399686 2.492206 2.909474 3.789184 4.309260 4.965187 5.234256 1.527524 0.000000 2.397473 1.424221 3.018022 3.542916 4.357328 4.607556 5.279412 5.625835 2.547587 1.525189 0.000000 3.882539 3.756825 2.133404 1.093716 3.388463 2.101976 3.877940 3.427692 2.692080 2.565950 3.039975 0.000000 4.343153 5.165441 2.126546 1.097942 2.721518 2.162975 3.328738 2.824485 2.673249 3.272364 4.255905 1.768793 0.000000 4.972843 6.281062 2.125028 2.716811 1.098122 3.323689 2.160555 2.819562 2.673806 4.113265 4.989455 3.734009 2.551762 0.000000 4.928441 5.905270 2.110915 3.376206 1.096830 3.887745 2.141013 3.455098 2.645750 4.065957 4.490503 4.223126 3.723044 1.767606 0.000000 5.875466 5.269282 2.768043 2.161072 3.342408 1.097562 2.813868 2.154394 4.096222 4.452886 4.375130 2.395339 3.065168 4.026705 4.147882 0.000000 6.237535 6.036615 3.416931 2.162386 3.880511 1.096006 3.452829 2.156041 4.565699 4.919500 5.282390 2.433791 2.458455 4.115999 4.915569 1.762794 0.000000 6.979024 7.604395 3.416416 3.880144 2.161707 3.453125 1.095940 2.156784 4.564963 5.881962 6.265326 4.906932 4.121824 2.457047 2.481724 3.818907 4.281323 0.000000 6.375939 6.415053 2.767271 3.341708 2.160399 2.813800 1.097509 2.154702 4.095324 5.131662 5.123107 4.135510 4.030580 3.063384 2.435265 2.680575 3.818774 1.762617 0.000000 6.736309 7.311437 3.374100 2.827963 2.828344 2.154702 2.154930 1.096963 4.547666 5.563994 6.207188 3.791225 2.690046 2.684579 3.814599 3.055901 2.441987 2.443010 3.056197 0.000000 7.518347 7.505220 3.895513 3.470103 3.470273 2.161305 2.161442 1.095482 5.313504 6.190673 6.423810 4.243198 3.832259 3.827650 4.278286 2.444949 2.519775 2.520549 2.445484 1.763868 0.000000 2.638747 4.088886 2.103597 3.364040 2.630758 4.573362 4.046473 4.888327 1.098467 2.143647 2.795465 3.694884 3.682411 2.990350 2.389344 4.778163 5.470817 4.707663 4.238419 5.204999 5.863934 0.000000 2.625043 4.549349 2.123994 2.713170 2.671520 4.133735 4.105335 4.510613 1.098865 2.152392 3.482561 3.112496 2.511275 2.464383 3.002906 4.694250 4.793392 4.751310 4.666969 4.499371 5.593814 1.749017 0.000000 1.994184 2.602975 2.821048 2.651667 4.174954 4.048224 5.208146 5.157472 2.181979 1.093728 2.157834 2.039391 2.866412 4.377778 4.688446 4.292049 4.431748 6.163790 5.468881 5.395549 6.095615 3.066905 2.500054 0.000000 3.368449 2.047772 2.731174 3.125855 4.066935 3.887987 4.701629 4.954734 2.831287 2.193140 1.093642 2.630342 4.039731 4.842172 4.305339 3.468906 4.583552 5.740407 4.416978 5.666373 5.636801 3.185967 3.842030 2.574723 0.000000 2.655196 2.035924 3.429111 4.289862 4.550268 5.311924 5.531007 6.137823 2.842330 2.173758 1.094635 3.975117 5.003607 5.241622 4.414478 5.031285 6.106226 6.429680 5.277336 6.757840 6.922967 2.647359 3.813675 3.069809 1.778864 0.000000 0.972542 3.108232 3.936540 4.708711 4.878590 6.125054 6.260638 6.834429 2.577573 1.958745 2.571221 4.511860 4.920287 5.093728 4.764572 6.263373 6.810027 7.017237 6.404640 7.105892 7.824909 2.375640 2.891192 2.809992 3.579233 2.406941 0.000000 3.096880 0.972415 4.372421 4.266277 5.832918 5.238253 6.616381 6.563331 3.976359 2.562247 1.951083 3.339215 4.846278 6.336278 6.196435 5.002701 5.560429 7.670870 6.519815 7.071982 7.292972 4.516750 4.645768 2.341300 2.287030 2.837396 3.659906 0.000000 2.1879172 0.5416357 0.4918080 -9.91721 -9.91531 -9.91428 -9.88843 -9.88732 -9.88700 -0.95271 -0.92814 -0.85704 -0.73259 -0.69028 -0.68008 -0.62078 -0.57935 -0.56627 -0.54354 -0.49582 -0.46975 -0.45366 -0.43085 -0.41701 -0.40963 -0.40603 -0.39250 -0.39029 -0.36529 -0.36148 -0.35062 -0.33487 -0.32357 -0.30813 -0.28721 -0.28267 -0.27509 -0.27049 -0.26518 -0.22016 -0.20579 -0.16958 0.04409 0.05227 0.07841 0.09257 0.09370 0.10500 0.11052 0.11801 0.12498 0.13587 0.14343 0.15310 0.15772 0.16664 0.17311 0.17993 0.18734 0.19115 0.20153 0.20368 0.20778 0.21310 0.21468 0.22402 0.23327 0.24587 0.25523 0.26111 0.28369 0.29821 0.30352 0.30840 0.32732 0.33695 0.34973 0.36337 0.36498 0.37970 0.38286 0.39875 0.41161 0.42485 0.44201 0.45613 0.46312 0.49113 0.50252 0.51548 0.52462 0.55063 0.56477 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3.925666 2.176906 3.503464 1.107079 2.196344 4.643820 5.834340 5.952912 4.973674 4.157796 2.481538 2.522751 3.847681 4.357604 0.000000 6.252643 6.046701 2.760878 3.345744 2.167405 2.822643 1.107510 2.182069 4.095751 4.896211 4.743561 4.168065 4.040274 3.090825 2.479269 2.662558 3.846189 1.787965 0.000000 6.931991 7.743024 3.382175 2.830239 2.831335 2.180559 2.180931 1.110108 4.631136 5.797394 6.426353 3.838349 2.659371 2.659702 3.842408 3.093972 2.495181 2.497890 3.094150 0.000000 7.626707 7.792267 3.941461 3.504488 3.506193 2.194587 2.194497 1.106423 5.401656 6.294167 6.573064 4.349053 3.843914 3.842973 4.349918 2.504006 2.561904 2.559559 2.505437 1.780934 0.000000 2.705992 4.063984 2.122760 3.384777 2.526624 4.607877 3.995795 4.853031 1.106490 2.155719 2.715725 3.715662 3.634802 2.825265 2.247298 4.851361 5.505093 4.613733 4.237645 5.092651 5.866654 0.000000 2.527044 4.612873 2.174812 2.626920 3.016881 4.133204 4.398345 4.698341 1.115590 2.162787 3.491417 2.737930 2.514216 2.945429 3.358759 4.621029 4.747964 5.145088 4.866595 4.718626 5.783794 1.783782 0.000000 2.120293 2.740415 2.707802 2.914832 4.161057 4.099532 5.088942 5.232734 2.184398 1.115222 2.166608 2.222870 3.565140 4.686491 4.478746 4.005625 4.655154 6.108618 5.054139 5.697038 6.101754 3.082348 2.580026 0.000000 3.421277 2.158373 2.812322 3.784399 3.769911 4.419496 4.402469 5.105639 2.833484 2.186727 1.106162 3.664350 4.730759 4.723756 3.625680 3.925051 5.332265 5.307860 3.899333 5.885126 5.779610 3.073904 3.877818 2.509302 0.000000 2.703487 2.052705 3.519153 4.751696 4.245517 5.717984 5.286729 6.224800 2.811205 2.178695 1.103223 4.693616 5.436126 4.987153 3.755877 5.460322 6.656535 6.013853 4.977312 6.817887 7.038680 2.512450 3.745733 3.088592 1.808753 0.000000 0.995200 2.284381 4.465534 5.120633 5.625735 6.436225 6.856067 7.349262 3.247730 1.992344 2.444408 4.600885 5.544667 6.041017 5.517295 6.361554 7.071294 7.722004 6.801398 7.736081 8.285135 3.473764 3.497354 2.486150 3.496528 2.699529 0.000000 3.319902 0.990922 4.618169 5.154383 5.873266 5.927506 6.579414 6.988152 4.199302 2.774555 2.034584 4.530633 6.025649 6.681448 5.835149 5.380637 6.570177 7.561818 6.120109 7.716199 7.649820 4.625953 4.918529 2.635853 2.361682 2.876854 2.802686 0.000000 2.1110170 0.4916473 0.4857089 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= 143 143 143 143 143 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 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 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= 5050 NPrTT= 25035 LenC2= 4795 LenP2D= 16520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.261019340635 -519.320628203125 -0.059608862490 -519.516122550925 -0.195494347800 -519.521599384745 -0.005476833820 -519.525096663299 -0.003497278554 -519.525158183208 -0.000061519909 -519.525168906148 -0.000010722940 -519.525131023746 0.000037882402 -519.525131440122 -0.000000416376 -519.525131442715 -0.000000002593 -519.525131523281 -0.000000080566 -519.525131525747 -0.000000002466 -519.525131525796 -0.000000000049 -519.525131525806 -0.000000000010 -519.525131525800 0.000000000006 -519.525131526 15 5.177442364961e+02 -2.573731752933e+03 8.559884363921e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37831947e+00 1.61549043e-01 -1.36739174e-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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014774526 0.009723602 -0.023617645 0.029616324 -0.009076477 0.011632758 0.003903550 -0.002878656 0.005683196 -0.008379501 -0.014159580 0.006781924 -0.005433487 -0.005202282 0.011429870 -0.003471023 -0.001042909 -0.001066926 -0.002608385 0.002164188 0.002181058 -0.003499533 -0.001724330 0.000061699 0.001135232 -0.003082374 0.002238115 -0.008897041 0.001279991 0.009843755 -0.014124870 -0.003027572 -0.000611212 0.009108880 0.000374288 -0.000039397 -0.002168383 0.006419816 -0.013479348 -0.003471898 0.007876075 -0.012616032 0.005351985 0.004129607 0.003394531 0.003002811 -0.002321475 0.005393008 0.000149846 -0.004814873 -0.005973795 -0.004725245 0.005899551 0.001316566 0.002814793 -0.002236109 0.005400068 -0.002660060 0.003421677 -0.006964999 -0.006333283 -0.003499652 0.001442124 0.000402721 0.003491444 0.007942285 0.000397994 0.006177786 -0.013083696 -0.001421323 -0.004266735 -0.004971564 -0.013807959 0.001473313 0.004057110 0.001699487 0.004404032 0.004398069 0.007563721 0.011575735 0.011285525 0.001080120 -0.011078082 -0.012057046 0.029616324 0.007767754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.545209649232 -519.545229001887 -0.000019352656 -519.545228900202 0.000000101686 -519.545229222793 -0.000000322591 -519.545229234723 -0.000000011930 -519.545229236029 -0.000000001306 -519.545229236094 -0.000000000065 -519.545229236110 -0.000000000016 -519.545229236 8 5.169468539446e+02 -2.546814397180e+03 8.431663174291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 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 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 -18.770522 -18.746971 -13.988045 -9.945514 -9.941701 -9.916241 -9.916220 -9.916145 -9.891479 -9.891233 -9.890293 -0.938952 -0.910924 -0.839488 -0.723138 -0.681293 -0.677377 -0.616651 -0.566532 -0.558748 -0.522668 -0.490885 -0.464915 -0.447182 -0.421290 -0.419293 -0.402255 -0.396722 -0.386251 -0.373575 -0.356738 -0.351084 -0.341524 -0.337571 -0.309219 -0.301511 -0.285757 -0.282036 -0.276804 -0.271590 -0.268589 -0.237462 -0.207163 -0.164281 0.023467 0.069696 0.088082 0.093631 0.100616 0.104179 0.105953 0.115616 0.122593 0.132360 0.133812 0.142250 0.149242 0.153833 0.160342 0.167423 0.173260 0.187410 0.189644 0.197730 0.202906 0.205833 0.215371 0.223898 0.230589 0.239328 0.251351 0.257863 0.284466 0.291402 0.300992 0.309764 0.317280 0.324332 0.333579 0.358948 0.365314 0.366150 0.378119 0.394178 0.408441 0.416900 0.432729 0.448261 0.455893 0.473767 0.489315 0.507769 0.518761 0.546375 0.552430 0.620664 0.657093 0.671198 0.681503 0.771329 0.797178 0.809557 0.835661 0.841927 0.849721 0.884682 0.902441 0.921632 0.949009 0.956228 0.965221 0.977270 1.003273 1.004082 1.014853 1.034335 1.088639 1.103939 1.123231 1.131649 1.142760 1.161722 1.165991 1.195698 1.197041 1.233028 1.276914 1.348234 1.389033 1.457985 1.550375 1.623627 1.720495 22.451994 22.497576 22.584659 22.585433 22.611973 22.652649 22.670728 22.673107 31.548425 41.463688 41.529671 29.119287 29.118574 22.049415 15.959238 15.958844 15.957937 15.958810 15.957329 15.958810 15.957586 15.957712 2.449123 2.622862 1.707237 1.413953 1.624453 1.486514 1.598158 1.498807 1.445258 1.479924 1.197589 1.443092 1.373565 1.172950 1.328777 1.186602 1.155078 1.193326 1.183330 1.325055 1.390848 1.395731 1.231424 1.322538 1.133882 1.834963 1.336043 1.741903 1.395217 1.769229 2.195276 2.205894 1.681286 1.550680 1.659165 1.405908 1.113357 1.205972 1.230577 1.155753 1.274591 1.331973 1.398607 1.383486 1.566341 1.287280 1.120600 1.497329 1.428470 1.417776 1.256485 1.359148 1.292855 1.338478 1.473189 1.198315 1.302997 1.419806 1.596530 1.580973 1.638452 1.331190 1.402936 1.548899 1.775841 1.430959 1.688231 1.490561 1.844127 2.115177 1.546185 1.438912 1.967710 2.445516 1.807043 2.421129 2.089017 2.286028 2.376881 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85947 0.94404 0.92254 0.96990 1.19567 1.27092 0.21797 0.45183 0.49520 1.13238 0.85949 0.94727 0.90979 1.08287 1.03685 1.30927 0.38832 0.25719 0.52756 1.15940 0.83089 0.82778 0.76401 0.91594 1.04107 1.05270 0.08828 0.21364 0.20440 1.17435 0.81420 0.73178 0.62832 0.90488 0.88635 0.83313 0.12885 0.13911 0.12218 1.17436 0.81421 0.73282 0.62388 0.84857 0.86722 0.90565 0.09040 0.13678 0.17529 1.17429 0.81424 0.72420 0.62167 0.86641 0.88301 0.90943 0.07201 0.15379 0.17183 1.17429 0.81423 0.72408 0.62139 0.88428 0.88986 0.88451 0.10564 0.13656 0.15334 1.17431 0.81429 0.72416 0.61347 0.88256 0.89040 0.88010 0.15421 0.14682 0.11906 1.17433 0.81416 0.73416 0.62895 0.81310 0.87406 0.94872 0.02458 0.11884 0.22675 1.17447 0.81404 0.74896 0.51089 0.79564 0.86926 0.87343 0.05177 0.13623 0.10197 1.17443 0.81421 0.74661 0.60511 0.76638 0.90001 0.91515 0.10775 0.23010 0.11178 0.51897 0.27433 0.51007 0.31341 0.51061 0.31649 0.51787 0.26898 0.51235 0.28769 0.51377 0.29256 0.51375 0.29291 0.51219 0.28639 0.51287 0.29609 0.51556 0.26972 0.51367 0.27965 0.51038 0.27043 0.51785 0.29666 0.51124 0.26096 0.51407 0.26031 0.47865 0.16483 0.48867 0.17047 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.459887 -0.450990 -0.098104 -0.363150 -0.369164 -0.390880 -0.388189 -0.399376 -0.357655 -0.076651 -0.371532 0.206696 0.176525 0.172894 0.213155 0.199956 0.193665 0.193346 0.201421 0.191039 0.214719 0.206674 0.219191 0.185498 0.227799 0.225620 0.356519 0.340861 0.00000 -8.91839136e-01 -6.93821881e-01 4.05955448e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2668 -1.7635 0.1032 2.8739 -74.2686 -66.0267 -71.5325 -6.6021 -0.6056 3.4150 -3.6593 4.5826 -0.9232 -6.6021 -0.6056 3.4150 -12.2007 -19.4565 0.8893 10.0987 -18.9028 -11.3368 -10.3158 -2.1390 6.7838 8.7358 -2445.1748 -403.2515 -426.6996 -91.9712 -139.8050 -102.7477 -7.4292 -60.4073 3.5117 -440.7198 -521.3319 -134.8328 27.7244 -3.3906 -17.6933 0 -519.5452292 8.617E-9 1.887E-5 -2.7206358,3.4070415,-0.6864056,-4.9085218,-0.4502511,2.5389916 C01 [X(C8H17N1O2)] -0.8918391 -0.6938219 0.0405955 @ 0.000010073 -0.000024768 -0.000058806 -0.000008872 -0.000000354 -0.000026523 -0.000048918 -0.000022174 0.000004559 0.000021632 0.000029659 0.000018044 0.000012101 -0.000022866 0.000007524 0.000018353 0.000000951 0.000029549 0.000019051 -0.000004782 0.000004020 0.000004353 0.000031418 -0.000006171 -0.000031234 0.000022584 -0.000000368 -0.000037511 -0.000001396 0.000049871 0.000030531 -0.000012211 -0.000025785 0.000002691 -0.000010725 -0.000001411 -0.000003625 -0.000006878 0.000000909 -0.000011770 0.000017385 -0.000002955 0.000001519 0.000004508 0.000000163 -0.000005527 0.000004023 -0.000000021 -0.000017746 -0.000000996 -0.000002509 -0.000005710 0.000017280 0.000002724 -0.000003736 0.000005300 0.000001973 0.000003296 -0.000004946 0.000014056 -0.000005509 -0.000009144 0.000021141 -0.000019095 -0.000000194 -0.000018322 0.000013748 -0.000010272 -0.000017411 0.000010436 0.000025241 -0.000002851 0.000006458 -0.000016531 -0.000005336 -0.000019347 0.000023878 -0.000001910 0.000058761 -0.000024142 0.000012408 0.000005596 -0.000009849 0.000003437 142.09109999999998 AuxInfo=1/0/N:8,6,7,4,5,9,11,10,3,2,1/E:(2,3)(4,5)/rA:28OONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000097824 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,11,10,3,2,1/E:(2,3)(4,5)/rA:28OONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11821.inp" -scrdir="/scratch/" chk=000097824-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 000097824 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000325 0.000086 0.025743 0.010540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.103752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.1559652184 144 332 144 44 44 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 0 142.09109999999998 AuxInfo=1/0/N:8,6,7,4,5,9,11,10,3,2,1/E:(2,3)(4,5)/rA:28OONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841449 0.000000 3.745842 4.471681 0.000000 4.388881 5.251838 1.486694 0.000000 4.867109 5.608685 1.486413 2.451678 0.000000 5.794467 6.151622 2.498208 1.541981 2.934077 0.000000 6.174678 6.465815 2.494172 2.928873 1.542039 2.535310 0.000000 6.638297 7.060757 2.947016 2.539734 2.542040 1.545964 1.546052 0.000000 2.414585 3.849501 1.484765 2.470884 2.478102 3.831645 3.833890 4.369425 0.000000 1.468869 2.470167 2.503582 3.224439 3.772310 4.495702 4.914038 5.362389 1.538535 0.000000 2.456535 1.483397 3.106168 4.105729 4.147644 5.045013 5.076783 5.781847 2.557259 1.536302 0.000000 3.972374 4.768650 2.120222 1.105603 3.402908 2.183706 3.932043 3.500814 2.646356 2.874500 3.868713 0.000000 4.696355 6.057092 2.155796 1.122918 2.739011 2.185246 3.349812 2.826824 2.795466 3.793193 4.895896 1.790576 0.000000 5.172545 6.387733 2.163560 2.748471 1.122631 3.358192 2.181924 2.828101 2.811884 4.295312 4.938937 3.746828 2.556426 0.000000 4.832177 5.412546 2.113308 3.398793 1.105918 3.933266 2.184284 3.502732 2.653120 3.847693 3.933801 4.218794 3.736237 1.795030 0.000000 5.863578 5.697507 2.770174 2.169244 3.356292 1.107491 2.826058 2.182477 4.098922 4.459951 4.713467 2.484474 3.094729 4.052140 4.172785 0.000000 6.429740 6.897528 3.448259 2.176601 3.928420 1.107093 3.503249 2.196231 4.637512 5.220161 5.905479 2.518690 2.486098 4.163068 4.973761 1.787832 0.000000 7.014393 7.375369 3.445520 3.925666 2.176906 3.503464 1.107079 2.196344 4.643821 5.834340 5.952912 4.973674 4.157796 2.481538 2.522751 3.847681 4.357605 0.000000 6.252643 6.046702 2.760878 3.345744 2.167405 2.822643 1.107511 2.182069 4.095751 4.896211 4.743560 4.168065 4.040274 3.090824 2.479269 2.662559 3.846190 1.787965 0.000000 6.931991 7.743025 3.382175 2.830239 2.831335 2.180558 2.180931 1.110109 4.631136 5.797394 6.426352 3.838349 2.659371 2.659701 3.842408 3.093972 2.495181 2.497890 3.094151 0.000000 7.626707 7.792268 3.941461 3.504488 3.506192 2.194587 2.194496 1.106423 5.401656 6.294167 6.573064 4.349053 3.843914 3.842972 4.349917 2.504006 2.561904 2.559558 2.505437 1.780935 0.000000 2.705992 4.063985 2.122761 3.384778 2.526624 4.607877 3.995796 4.853031 1.106490 2.155719 2.715725 3.715663 3.634802 2.825265 2.247298 4.851361 5.505094 4.613733 4.237645 5.092651 5.866654 0.000000 2.527044 4.612873 2.174813 2.626920 3.016881 4.133204 4.398346 4.698341 1.115590 2.162786 3.491417 2.737930 2.514216 2.945430 3.358759 4.621029 4.747964 5.145089 4.866596 4.718626 5.783795 1.783782 0.000000 2.120293 2.740415 2.707801 2.914832 4.161057 4.099532 5.088942 5.232733 2.184398 1.115222 2.166608 2.222870 3.565139 4.686490 4.478746 4.005625 4.655154 6.108618 5.054139 5.697038 6.101753 3.082349 2.580025 0.000000 3.421278 2.158374 2.812322 3.784399 3.769911 4.419496 4.402469 5.105639 2.833484 2.186727 1.106161 3.664351 4.730759 4.723756 3.625680 3.925052 5.332265 5.307860 3.899333 5.885126 5.779610 3.073904 3.877818 2.509302 0.000000 2.703487 2.052706 3.519154 4.751696 4.245517 5.717985 5.286729 6.224800 2.811206 2.178695 1.103223 4.693617 5.436126 4.987153 3.755878 5.460323 6.656535 6.013853 4.977312 6.817888 7.038680 2.512450 3.745733 3.088593 1.808753 0.000000 0.995200 2.284381 4.465533 5.120633 5.625735 6.436225 6.856067 7.349261 3.247730 1.992344 2.444409 4.600885 5.544667 6.041017 5.517295 6.361554 7.071294 7.722004 6.801398 7.736081 8.285135 3.473763 3.497353 2.486151 3.496528 2.699529 0.000000 3.319902 0.990922 4.618169 5.154382 5.873266 5.927506 6.579415 6.988152 4.199302 2.774555 2.034585 4.530633 6.025648 6.681448 5.835149 5.380637 6.570177 7.561818 6.120109 7.716199 7.649820 4.625953 4.918528 2.635852 2.361682 2.876855 2.802686 0.000000 C8H17NO2 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 0 142.09109999999998 AuxInfo=1/0/N:8,6,7,4,5,9,11,10,3,2,1/E:(2,3)(4,5)/rA:28OONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1110166 0.4916473 0.4857089 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= 5050 NPrTT= 25035 LenC2= 4795 LenP2D= 16520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.303866692551 -519.354731950519 -0.050865257968 -519.535358208278 -0.180626257758 -519.541095817495 -0.005737609217 -519.545046865533 -0.003951048037 -519.545106999393 -0.000060133861 -519.545118230360 -0.000011230966 -519.545209938717 -0.000091708357 -519.545210177670 -0.000000238953 -519.545210251716 -0.000000074047 -519.545210306992 -0.000000055276 -519.545210310963 -0.000000003971 -519.545210311019 -0.000000000056 -519.545210311039 -0.000000000020 -519.545210311031 0.000000000008 -519.545210311 15 5.169468940436e+02 -2.546814304035e+03 8.431662344619e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034411. 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= 10440 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= 5.06D-15 1.15D-09 XBig12= 8.88D+01 1.75D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 7.39D+00 4.11D-01. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 1.45D-02 1.80D-02. 84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 2.80D-06 1.82D-04. 36 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 1.14D-10 9.90D-07. 3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 4.25D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 375 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.957 -1.863 88.696 1.173 2.271 91.021 160.326 -0.271 148.142 0.634 3.250 145.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1048.099S 2017-06-21T20:19:01.000+02:00 -18.77053 -18.74697 -13.98805 -9.94551 -9.94170 -9.91624 -9.91622 -9.91615 -9.89147 -9.89123 -9.89029 -0.93895 -0.91093 -0.83949 -0.72313 -0.68129 -0.67738 -0.61665 -0.56653 -0.55875 -0.52267 -0.49089 -0.46491 -0.44718 -0.42129 -0.41929 -0.40226 -0.39672 -0.38625 -0.37358 -0.35674 -0.35109 -0.34152 -0.33758 -0.30922 -0.30151 -0.28576 -0.28204 -0.27680 -0.27159 -0.26859 -0.23746 -0.20716 -0.16428 0.02347 0.06969 0.08808 0.09363 0.10062 0.10418 0.10595 0.11561 0.12259 0.13236 0.13381 0.14225 0.14925 0.15383 0.16034 0.16742 0.17326 0.18741 0.18964 0.19773 0.20291 0.20584 0.21537 0.22389 0.23058 0.23933 0.25135 0.25786 0.28447 0.29140 0.30100 0.30976 0.31727 0.32433 0.33359 0.35895 0.36531 0.36615 0.37811 0.39416 0.40844 0.41690 0.43273 0.44827 0.45590 0.47376 0.48931 0.50776 0.51876 0.54637 0.55242 0.62065 0.65709 0.67121 0.68149 0.77132 0.79718 0.80955 0.83567 0.84194 0.84971 0.88469 0.90245 0.92164 0.94902 0.95623 0.96522 0.97727 1.00328 1.00406 1.01485 1.03431 1.08864 1.10394 1.12323 1.13165 1.14276 1.16173 1.16600 1.19570 1.19704 1.23302 1.27690 1.34824 1.38905 1.45798 1.55039 1.62362 1.72050 22.45199 22.49758 22.58466 22.58543 22.61197 22.65264 22.67073 22.67311 31.54842 41.46368 41.52967 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.459891 -0.450999 -0.098013 -0.363427 -0.369092 -0.390634 -0.388008 -0.399399 -0.357993 -0.076573 -0.371426 0.206746 0.176574 0.172894 0.213161 0.199889 0.193644 0.193295 0.201343 0.191017 0.214680 0.206768 0.219239 0.185466 0.227756 0.225595 0.356525 0.340863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.103366 -0.110137 -0.098013 0.019894 0.016963 0.002899 0.006629 0.006298 0.068014 0.108892 0.081925 0.00000 -9.23260513e-01 5.81397520e-01 2.96478627e-01 1.15956796e+02 -1.86305587e+00 8.86957934e+01 1.17279426e+00 2.27089206e+00 9.10211380e+01 -3.9416 -0.0005 -0.0002 0.0004 6.4649 24.3754 40.4699 54.1060 75.2691 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 39.0720 54.0734 75.2249 122.7505 176.8058 236.1102 241.5754 287.6649 304.8193 312.6085 343.3146 386.4586 431.2783 449.7657 468.4941 524.7334 544.7452 574.1980 761.3763 804.2850 833.5951 853.3330 856.6559 877.7955 909.1204 958.3332 963.9977 992.6403 1025.8768 1037.7953 1052.3344 1078.7179 1087.5464 1109.4585 1119.6409 1139.9257 1151.0830 1158.7589 1212.1586 1255.1895 1257.8391 1264.9843 1273.2923 1292.1038 1295.7521 1316.9523 1331.0266 1339.3402 1341.2003 1349.2458 1352.8899 1363.5525 1387.3787 1403.4303 1452.0401 1452.7445 1459.7250 1462.6441 1467.3584 1472.4470 1480.6824 2825.2755 2835.2259 2905.5728 2912.3565 2967.2864 2983.4698 2984.1962 3009.3811 3023.7121 3028.4806 3034.9897 3035.8516 3044.3648 3053.5179 3092.0648 3501.6676 3561.3968 3.3324 3.9527 3.1163 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