Gaussian 09 GINC-KIMIK2125 CBGUSER 000029775 EM64L-G09RevD.01 3-May-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 124.09570000000001 0 1 AuxInfo=1/0/N:8,9,10,5,6,4,3,7,2,1/E:(1,2)(4,5)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2074.inp" -scrdir="/scratch/" chk=000029775.chk nprocshared=8 mem=31GB #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 000029775 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 16 12 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 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 7 30 3 5 6 11 4 12 13 7 14 15 8 16 17 9 18 19 10 20 21 22 23 24 25 26 27 28 29 1.4248 0.9725 1.5459 1.5449 1.5451 1.0993 1.5351 1.0966 1.0964 1.5333 1.096 1.0951 1.522 1.0961 1.0976 1.5218 1.0975 1.0962 1.5229 1.0958 1.0943 1.0949 1.0938 1.0938 1.0944 1.0949 1.0954 1.0956 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 7 3 3 3 5 5 6 2 2 2 4 4 12 3 3 3 7 7 14 2 2 2 8 8 16 2 2 2 9 9 18 1 1 1 4 4 10 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 1 2 2 2 2 2 2 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 10 10 10 30 5 6 11 6 11 11 4 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 4 10 20 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 107.5679 113.5672 113.6179 106.439 108.8009 106.9645 107.0101 114.9858 109.2211 108.7787 109.0112 109.4342 104.9322 111.9141 109.0669 110.0389 108.9424 109.0272 107.7542 114.0756 110.591 108.6788 109.2502 107.7402 106.1639 114.0907 108.6914 110.5352 107.7589 109.2518 106.1737 109.1692 108.8236 108.0251 111.2115 109.8907 109.6538 111.0993 109.9766 111.5826 107.9997 108.6473 107.3956 111.5962 111.0733 109.9851 108.6193 107.4239 108.0044 110.4695 110.9805 111.3314 106.6542 108.489 108.7655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 4 4 4 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 10 20 4 12 13 4 12 13 4 12 13 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 7 14 15 7 14 15 7 14 15 1 10 20 1 10 20 1 10 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -178.8405 59.6124 -59.3743 -63.1995 59.6938 173.6963 61.8641 -175.2426 -61.2401 179.3745 -57.7322 56.2703 -57.1335 66.482 -177.3548 175.2603 -61.1243 55.0389 59.9866 -176.3979 -60.2347 57.1348 177.3988 -66.4501 -175.2877 -55.0237 61.1274 -60.0436 60.2203 176.3714 178.6982 -60.6878 57.3135 55.6926 176.3066 -65.6921 -58.5483 62.0658 -179.9329 61.7543 -178.157 -56.5502 -58.9321 61.1566 -177.2366 -176.2793 -56.1907 65.4161 -52.979 -172.496 68.4333 -177.3155 63.1674 -55.9032 67.7668 -51.7502 -170.8208 -68.0615 53.3063 172.8182 171.1538 -67.4784 52.0335 56.2138 177.5817 -62.9064 -59.2763 58.8084 -179.8843 -179.5694 -61.4847 59.8226 58.6858 176.7704 -61.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 24580 LenC2= 4854 LenP2D= 16562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00234 0.00238 0.00322 0.00412 0.00458 0.00468 0.00512 0.01122 0.03203 0.03322 0.03360 0.03415 0.03553 0.04079 0.04697 0.04754 0.04784 0.04817 0.04947 0.04983 0.05120 0.05500 0.05545 0.05583 0.05597 0.05609 0.05659 0.07574 0.08239 0.08704 0.08714 0.08876 0.12244 0.12390 0.12478 0.12536 0.15310 0.15935 0.16000 0.16000 0.16000 0.16003 0.16009 0.16040 0.16066 0.16305 0.16957 0.17406 0.17754 0.19323 0.21862 0.22147 0.22730 0.23587 0.28089 0.28651 0.29061 0.29307 0.29357 0.30102 0.30179 0.30210 0.33727 0.33853 0.33957 0.34031 0.34062 0.34091 0.34118 0.34151 0.34205 0.34225 0.34232 0.34250 0.34286 0.34316 0.34349 0.34367 0.34467 0.34592 0.35228 0.41613 0.52710 RFO step: Lambda=-1.43226083D-07. 1 2 0.00089711 0.00000055 0.00000049 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.80705 1.87206 2.93821 2.93897 2.94106 2.10482 2.92109 2.09651 2.08830 2.90540 2.09260 2.09360 2.91875 2.09652 2.09681 2.91855 2.09688 2.09700 2.90829 2.10577 2.09155 2.08988 2.08891 2.08773 2.09214 2.09011 2.09280 2.08822 2.09004 1.90061 1.97670 1.97230 1.85639 1.91529 1.86909 1.86681 2.01217 1.90304 1.90694 1.90052 1.88454 1.84978 1.96277 1.92735 1.93085 1.87432 1.89360 1.87173 2.00253 1.91014 1.88747 1.91081 1.89922 1.84715 2.00341 1.88389 1.91080 1.90505 1.90781 1.84627 1.84084 1.93109 1.90193 1.97266 1.90469 1.91058 1.93628 1.93861 1.95105 1.88072 1.87807 1.87603 1.94936 1.93731 1.93539 1.88022 1.87919 1.87951 1.94642 1.92282 1.93524 1.88802 1.87713 1.89240 3.11819 0.97937 -1.12211 -1.09090 1.05251 3.06684 1.10086 -3.03892 -1.02459 -3.13921 -0.99580 1.01853 -1.03915 1.11644 3.12087 3.02206 -1.10553 0.89890 1.00172 -3.12587 -1.12144 0.94994 3.07853 -1.20286 -3.10882 -0.98022 1.02157 -1.08703 1.04156 3.04336 -2.98714 -0.89380 1.17560 1.15129 -3.03855 -0.96916 -0.84967 1.24367 -2.97012 1.12699 -3.04426 -0.91402 -0.99682 1.11512 -3.03782 -3.01464 -0.90271 1.22754 -0.96440 -3.05582 1.13198 -3.11963 1.07213 -1.02325 1.15234 -0.93908 -3.03446 -1.14436 0.95431 3.04277 3.02176 -1.16275 0.92571 1.01003 3.10870 -1.08603 -1.06992 1.02686 3.12187 -3.12985 -1.03307 1.06194 1.02640 3.12318 -1.06500 -0.00022 0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00003 0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 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0.00016 0.00009 -0.00005 0.00001 -0.00005 -0.00013 -0.00007 -0.00014 -0.00009 -0.00003 -0.00010 0.00010 0.00011 0.00012 0.00021 0.00022 0.00023 0.00020 0.00020 0.00021 0.00021 0.00020 0.00021 0.00012 0.00011 0.00012 0.00013 0.00012 0.00013 -0.00080 -0.00064 -0.00067 -0.00082 -0.00067 -0.00070 -0.00087 -0.00072 -0.00075 -0.00018 -0.00012 -0.00029 -0.00021 -0.00015 -0.00032 -0.00031 -0.00024 -0.00041 0.00011 0.00013 0.00019 0.00009 0.00012 0.00018 0.00009 0.00012 0.00018 -0.00029 -0.00020 -0.00024 -0.00026 -0.00017 -0.00021 -0.00027 -0.00018 -0.00022 0.00002 -0.00013 -0.00008 -0.00001 -0.00017 -0.00011 0.00018 0.00002 0.00008 -0.00048 0.00001 -0.00007 -0.00002 -0.00005 0.00005 0.00006 0.00001 0.00001 0.00005 -0.00002 0.00010 0.00001 0.00004 0.00000 0.00003 0.00002 0.00006 -0.00007 0.00008 0.00004 0.00005 0.00002 0.00002 0.00003 0.00005 0.00005 0.00007 0.00002 0.00003 0.00003 -0.00026 0.00001 0.00000 0.00012 0.00012 -0.00020 0.00011 -0.00004 0.00001 -0.00001 0.00015 -0.00011 -0.00002 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0.00001 -0.00007 0.00003 0.00011 0.00000 0.00002 0.00003 -0.00001 0.00003 0.00008 0.00002 0.00000 0.00009 0.00002 0.00004 0.00004 0.00009 0.00001 0.00006 0.00002 0.00002 0.00001 0.00007 0.00008 0.00009 -0.00001 0.00025 0.00001 -0.00032 0.00010 -0.00001 0.00013 0.00014 -0.00024 0.00012 -0.00012 0.00007 0.00006 0.00013 -0.00009 -0.00008 -0.00011 0.00008 0.00009 0.00013 -0.00013 0.00008 -0.00003 0.00004 -0.00005 0.00010 -0.00008 0.00005 0.00001 0.00001 -0.00005 0.00007 0.00017 0.00025 0.00027 -0.00013 -0.00029 -0.00024 -0.00003 0.00001 -0.00004 0.00001 0.00007 -0.00002 -0.00001 0.00003 -0.00008 0.00002 0.00007 -0.00002 -0.00003 0.00003 0.00005 -0.00013 0.00004 0.00003 -0.00189 -0.00197 -0.00200 0.00062 0.00064 0.00079 0.00035 0.00037 0.00053 0.00040 0.00042 0.00058 -0.00073 -0.00070 -0.00055 -0.00030 -0.00027 -0.00013 -0.00052 -0.00050 -0.00035 0.00094 0.00094 0.00105 0.00070 0.00070 0.00081 0.00092 0.00092 0.00103 0.00059 0.00058 0.00062 0.00055 0.00054 0.00058 0.00032 0.00031 0.00035 -0.00042 -0.00008 -0.00068 -0.00031 0.00003 -0.00058 -0.00056 -0.00021 -0.00082 -0.00016 -0.00016 -0.00012 -0.00021 -0.00021 -0.00017 -0.00033 -0.00033 -0.00028 -0.00083 -0.00080 -0.00086 -0.00085 -0.00082 -0.00088 -0.00091 -0.00088 -0.00094 0.00058 0.00042 0.00051 0.00028 0.00012 0.00021 0.00091 0.00076 0.00084 2.80638 1.87200 2.93811 2.93898 2.94099 2.10485 2.92120 2.09651 2.08832 2.90543 2.09259 2.09363 2.91883 2.09654 2.09681 2.91864 2.09690 2.09705 2.90833 2.10586 2.09156 2.08995 2.08893 2.08775 2.09215 2.09018 2.09288 2.08831 2.09003 1.90086 1.97671 1.97198 1.85649 1.91529 1.86921 1.86695 2.01194 1.90316 1.90681 1.90059 1.88460 1.84991 1.96268 1.92727 1.93074 1.87440 1.89369 1.87186 2.00240 1.91022 1.88744 1.91085 1.89918 1.84725 2.00333 1.88393 1.91081 1.90506 1.90777 1.84634 1.84101 1.93134 1.90220 1.97252 1.90440 1.91034 1.93624 1.93862 1.95101 1.88074 1.87814 1.87601 1.94934 1.93734 1.93531 1.88023 1.87926 1.87949 1.94639 1.92285 1.93529 1.88789 1.87718 1.89242 3.11631 0.97740 -1.12411 -1.09028 1.05315 3.06764 1.10121 -3.03855 -1.02406 -3.13881 -0.99538 1.01911 -1.03988 1.11574 3.12032 3.02176 -1.10580 0.89877 1.00120 -3.12637 -1.12180 0.95088 3.07947 -1.20181 -3.10812 -0.97953 1.02238 -1.08612 1.04248 3.04439 -2.98654 -0.89322 1.17622 1.15185 -3.03801 -0.96858 -0.84935 1.24398 -2.96977 1.12657 -3.04434 -0.91470 -0.99713 1.11515 -3.03840 -3.01520 -0.90292 1.22672 -0.96456 -3.05599 1.13186 -3.11984 1.07192 -1.02342 1.15202 -0.93941 -3.03475 -1.14519 0.95351 3.04191 3.02091 -1.16357 0.92483 1.00912 3.10782 -1.08697 -1.06934 1.02728 3.12238 -3.12957 -1.03295 1.06215 1.02731 3.12394 -1.06415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000022 0.004429 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.355051e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 7 30 3 5 6 11 4 12 13 7 14 15 8 16 17 9 18 19 10 20 21 22 23 24 25 26 27 28 29 1.4854 0.9906 1.5548 1.5552 1.5563 1.1138 1.5458 1.1094 1.1051 1.5375 1.1074 1.1079 1.5445 1.1094 1.1096 1.5444 1.1096 1.1097 1.539 1.1143 1.1068 1.1059 1.1054 1.1048 1.1071 1.106 1.1075 1.105 1.106 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 7 3 3 3 5 5 6 2 2 2 4 4 12 3 3 3 7 7 14 2 2 2 8 8 16 2 2 2 9 9 18 1 1 1 4 4 10 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 1 2 2 2 2 2 2 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 10 10 10 30 5 6 11 6 11 11 4 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 4 10 20 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.897 113.2566 113.0046 106.3635 109.7381 107.0908 106.9603 115.289 109.0364 109.2594 108.8916 107.9761 105.9845 112.4585 110.4293 110.6293 107.3904 108.4952 107.2419 114.7365 109.4427 108.1439 109.4814 108.8176 105.8341 114.7867 107.9387 109.4805 109.1516 109.3097 105.7835 105.4722 110.6435 108.9724 113.0249 109.1307 109.468 110.9404 111.0742 111.7868 107.7575 107.6055 107.4884 111.6899 110.9998 110.8895 107.7284 107.6696 107.688 111.5218 110.1693 110.8812 108.1754 107.5519 108.4264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 4 4 4 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 10 20 4 12 13 4 12 13 4 12 13 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 7 14 15 7 14 15 7 14 15 1 10 20 1 10 20 1 10 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 178.6594 56.114 -64.2922 -62.5038 60.3045 175.7171 63.0746 -174.1171 -58.7045 -179.8634 -57.055 58.3575 -59.539 63.9674 178.8127 173.1513 -63.3423 51.503 57.3943 -179.0993 -64.254 54.4273 176.3868 -68.9188 -178.1221 -56.1626 58.5318 -62.2825 59.677 174.3714 -171.1503 -51.2108 67.3568 65.9643 -174.0962 -55.5286 -48.6827 71.2568 -170.1756 64.5719 -174.4232 -52.3693 -57.1134 63.8915 -174.0545 -172.7261 -51.7212 70.3328 -55.256 -175.0858 64.8578 -178.7417 61.4284 -58.628 66.0244 -53.8055 -173.8619 -65.567 54.6781 174.3378 173.1342 -66.6207 53.039 57.8703 178.1154 -62.2249 -61.3017 58.8348 178.8702 -179.3271 -59.1905 60.8449 58.8083 178.9449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,5,6,4,3,7,2,1/E:(1,2)(4,5)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.380842 0.000000 2.941245 1.545863 0.000000 2.411552 2.598245 1.535084 0.000000 5.367300 1.544947 2.585794 3.173602 0.000000 4.802713 1.545131 2.586697 3.161826 2.512558 0.000000 1.424780 3.948584 2.542498 1.533275 4.563585 4.574158 0.000000 5.755887 2.573265 3.090575 3.764223 1.521971 3.900930 4.834986 0.000000 4.625255 2.573506 3.091974 3.743494 3.900888 1.521811 4.854948 5.134582 0.000000 2.397830 5.119277 3.891867 2.521907 5.507074 5.529251 1.522944 5.831717 5.873912 0.000000 4.931494 1.099316 2.135421 3.501234 2.141603 2.142367 4.677534 2.785300 2.786804 5.984288 0.000000 3.262624 2.169903 1.096628 2.157737 2.823337 3.518320 2.740425 2.742270 4.065265 4.150069 2.436732 0.000000 2.595347 2.164059 1.096449 2.163036 3.512563 2.829710 2.769327 4.052312 2.751458 4.190765 2.420240 1.739094 0.000000 2.645892 2.845633 2.157964 1.095966 3.554267 2.826229 2.154776 4.478567 3.249773 2.761198 3.811646 3.058664 2.497360 0.000000 3.350294 2.834659 2.169763 1.095125 2.829635 3.499829 2.155244 3.301436 4.423179 2.722472 3.815802 2.529254 3.071071 1.769864 0.000000 5.297960 2.186203 2.897442 2.916848 1.096117 2.764045 4.331169 2.148930 4.215847 5.000237 3.062671 3.265310 3.895163 3.180700 2.301667 0.000000 6.340831 2.162810 3.514999 4.170555 1.097601 2.685317 5.610980 2.130526 4.100440 6.526261 2.453019 3.800067 4.309899 4.388733 3.844269 1.753868 0.000000 5.894307 2.163083 3.515707 4.161972 2.685422 1.097531 5.619115 4.100550 2.130579 6.543953 2.453946 4.316812 3.802041 3.852310 4.337461 3.033388 2.390614 0.000000 4.712383 2.185688 2.897458 2.902874 2.763301 1.096157 4.341710 4.215253 2.148839 5.024367 3.062793 3.892377 3.278966 2.318613 3.101258 2.561681 3.032977 1.753956 0.000000 2.048676 4.212672 2.760036 2.166809 4.681465 5.141016 1.095825 4.599415 5.511415 2.154715 4.799556 2.502331 3.074821 3.063715 2.523447 4.569744 5.769747 6.130633 5.047494 0.000000 6.081498 2.789389 3.349176 4.365475 2.170949 4.190459 5.347013 1.094307 5.239541 6.513984 2.556068 2.850841 4.115247 5.095898 4.118032 3.067561 2.528157 4.314677 4.743993 5.026165 0.000000 6.708136 3.508406 4.124764 4.607751 2.157293 4.661970 5.675375 1.094931 6.008584 6.507103 3.738235 3.795254 5.119583 5.275789 3.955163 2.502883 2.407251 4.695351 4.865853 5.419944 1.771127 0.000000 5.136247 2.914673 2.855719 3.297640 2.176606 4.319568 4.106313 1.093832 5.444660 5.062298 3.270089 2.284029 3.853394 4.192952 2.786130 2.479880 3.054327 4.751289 4.509897 3.716989 1.777478 1.763937 0.000000 3.701451 2.912155 2.853732 3.270869 4.317767 2.176638 4.130004 5.441854 1.093837 5.114563 3.267471 3.860341 2.296879 2.708808 4.136017 4.510084 4.749908 3.054763 2.481892 4.872388 5.607912 6.383206 5.537469 0.000000 5.034388 2.791636 3.354517 4.351356 4.191537 2.170555 5.369456 5.241328 1.094403 6.555638 2.559564 4.138999 2.854734 4.066389 5.061440 4.745597 4.314247 2.525971 3.067424 5.873716 5.115228 6.157314 5.614278 1.777249 0.000000 5.424303 3.508983 4.124983 4.582555 4.662331 2.157260 5.694665 6.009187 1.094931 6.553162 3.741458 5.130385 3.805681 3.902898 5.204721 4.865732 4.696647 2.409238 2.501180 6.445952 6.157448 6.798575 6.385332 1.764260 1.771257 0.000000 2.656007 6.043737 4.699729 3.476416 6.484784 6.509983 2.164732 6.680707 6.730095 1.095404 6.830725 4.823589 4.865770 3.758880 3.734837 6.033083 7.529566 7.550117 6.059950 2.488177 7.297712 7.365770 5.827450 5.888007 7.347116 7.420994 0.000000 2.660159 5.300223 4.224723 2.791822 5.779591 5.397329 2.171280 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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 H 1S 2S 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 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.13228 0.85953 0.94100 0.90821 1.08684 1.12914 1.25176 0.29815 0.38692 0.44654 1.17434 0.81409 0.72376 0.56668 0.87233 0.85956 0.88270 0.03414 0.00581 0.05272 1.17424 0.81419 0.71978 0.65835 0.86136 0.93394 0.88389 0.03597 0.19738 0.16869 1.17424 0.81417 0.72624 0.60929 0.86198 0.92765 0.89421 0.04656 0.23337 0.14259 1.17427 0.81422 0.72499 0.60890 0.91474 0.86548 0.89159 0.20041 0.05722 0.15875 1.17427 0.81422 0.72502 0.60912 0.91563 0.86389 0.89228 0.19271 0.05648 0.16629 1.17440 0.81412 0.74521 0.51609 0.90245 0.79010 0.87170 0.08081 0.03935 0.11134 1.17421 0.81432 0.72567 0.67484 0.92275 0.89349 0.90804 0.23803 0.16907 0.20143 1.17421 0.81433 0.72506 0.67860 0.92712 0.88691 0.91227 0.23949 0.15782 0.20851 1.17423 0.81425 0.72891 0.66973 0.89713 0.93141 0.90051 0.18770 0.25822 0.16833 0.52228 0.29185 0.52084 0.28363 0.51737 0.23135 0.51727 0.26169 0.51907 0.27240 0.52048 0.27614 0.51964 0.28263 0.51985 0.28513 0.52045 0.27446 0.52591 0.28862 0.51559 0.26972 0.51589 0.26944 0.51742 0.26495 0.51604 0.24850 0.51570 0.27327 0.51599 0.27230 0.51651 0.28101 0.51158 0.25295 0.51374 0.27146 0.50028 0.15938 -1.0173 -1.3538 -0.1899 1.7040 -57.7527 -68.1454 -65.2831 2.9531 -1.5340 -0.7658 5.9744 -4.4184 -1.5560 2.9531 -1.5340 -0.7658 -42.1624 0.8993 5.6033 -0.0282 -1.1025 15.7569 -5.0261 1.4983 -2.3666 1.8176 -1628.2783 -915.7911 -274.8080 -15.9436 -81.3105 -0.3480 4.0565 -13.9618 2.6975 -460.1626 -329.8305 -192.1428 3.4518 -7.2869 -3.2084 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 0 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,5,6,4,3,7,2,1/E:(1,2)(4,5)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.296664 0.000000 2.950557 1.554832 0.000000 2.405996 2.619222 1.545775 0.000000 5.355472 1.555234 2.597277 3.186793 0.000000 4.535512 1.556342 2.594433 3.188078 2.544768 0.000000 1.485427 3.970838 2.563010 1.537472 4.644869 4.522297 0.000000 5.936839 2.610490 3.146991 3.828446 1.544537 3.953706 5.035553 0.000000 4.217412 2.612065 3.095783 3.747493 3.957219 1.544429 4.706632 5.212211 0.000000 2.487354 5.183678 3.940431 2.565793 5.601829 5.563913 1.538999 6.007426 5.828977 0.000000 4.882761 1.113824 2.152653 3.532488 2.162760 2.161978 4.711064 2.808382 2.847103 6.054424 0.000000 3.452497 2.184855 1.109425 2.175029 2.839305 3.537846 2.849100 2.796286 4.083177 4.230530 2.449089 0.000000 2.499994 2.184534 1.105078 2.159859 3.538525 2.824274 2.696866 4.125515 2.727940 4.179618 2.459179 1.768402 0.000000 2.579187 2.822620 2.193311 1.107356 3.459230 2.806525 2.146570 4.449862 3.283029 2.812175 3.829456 3.097832 2.578536 0.000000 3.370384 2.947988 2.196259 1.107885 2.937875 3.677408 2.161461 3.381428 4.558148 2.733260 3.911630 2.492653 3.084337 1.783515 0.000000 5.225384 2.190491 2.875241 2.882644 1.109430 2.805064 4.364544 2.181598 4.259806 5.052226 3.086436 3.248829 3.882100 3.008504 2.390521 0.000000 6.274437 2.173634 3.533814 4.174954 1.109584 2.687387 5.671227 2.173099 4.148960 6.602328 2.496883 3.840024 4.343562 4.263993 3.961194 1.770248 0.000000 5.643197 2.171923 3.529475 4.199513 2.721925 1.109620 5.593622 4.141804 2.177374 6.601862 2.460818 4.338659 3.807057 3.825827 4.535076 3.103117 2.392149 0.000000 4.437093 2.192144 2.913249 2.933127 2.765682 1.109685 4.293041 4.252604 2.179473 5.066326 3.084850 3.918379 3.285904 2.264826 3.299235 2.566227 2.983235 1.769889 0.000000 2.127088 4.254839 2.743803 2.174508 4.851069 5.111244 1.114327 4.904211 5.336960 2.180220 4.825220 2.579365 2.903391 3.070380 2.559047 4.717151 5.933410 6.140775 5.046603 0.000000 6.333851 2.848186 3.458569 4.478321 2.198302 4.243376 5.598765 1.106798 5.334526 6.736073 2.593063 2.974151 4.248798 5.131314 4.229284 3.108186 2.563226 4.332127 4.786805 5.360537 0.000000 6.877808 3.562064 4.176817 4.650117 2.199330 4.736058 5.864304 1.105918 6.109043 6.661654 3.794945 3.843425 5.193013 5.207152 4.010333 2.544151 2.485638 4.771548 4.907611 5.741468 1.787368 0.000000 5.389137 2.933587 2.885653 3.373888 2.207913 4.373393 4.346295 1.105403 5.498248 5.273874 3.249792 2.283739 3.887525 4.200718 2.845819 2.536625 3.106294 4.799625 4.575050 4.058168 1.785222 1.783175 0.000000 3.221067 2.938966 2.836971 3.249381 4.352511 2.206127 3.917792 5.501154 1.104778 5.021232 3.316702 3.853138 2.247459 2.777534 4.220341 4.521021 4.781089 3.107511 2.527442 4.606911 5.699437 6.454808 5.569477 0.000000 4.684207 2.846595 3.369473 4.368473 4.272096 2.199196 5.244995 5.336653 1.107112 6.523669 2.635485 4.165489 2.842687 4.125773 5.191026 4.814471 4.404020 2.573169 3.107436 5.696851 5.227546 6.285734 5.665934 1.786371 0.000000 4.950292 3.561592 4.140098 4.593614 4.738401 2.196990 5.527347 6.104640 1.106041 6.493284 3.816050 5.160569 3.788466 3.929407 5.367362 4.934644 4.760009 2.483356 2.544100 6.264618 6.262091 6.920608 6.462960 1.784836 1.786930 0.000000 2.777422 6.113324 4.757756 3.530481 6.615398 6.514723 2.201252 6.925672 6.619724 1.107462 6.905161 4.943350 4.836455 3.811316 3.766639 6.121994 7.638525 7.581604 6.072931 2.531989 7.590546 7.601965 6.116374 5.716648 7.250555 7.277627 0.000000 2.736332 5.324901 4.278962 2.816364 5.769000 5.397272 2.182290 6.421641 5.608942 1.105041 6.276934 4.804948 4.475535 2.611850 3.053357 5.115798 6.667997 6.408319 4.740269 3.099908 7.199794 7.048289 5.833081 4.806034 6.436799 6.108013 1.791942 0.000000 3.450903 5.373272 4.241342 2.840661 5.484520 5.901010 2.192063 5.724070 6.418127 1.106000 6.281342 4.376919 4.721858 3.222087 2.553871 4.832140 6.494836 6.862563 5.353784 2.535895 6.550063 6.227834 4.932123 5.736321 7.119850 7.112625 1.785627 1.793594 0.000000 0.990650 5.253493 3.851211 3.280757 6.291539 5.516105 2.034957 6.771844 5.107141 2.639030 5.787100 4.201301 3.355533 3.489163 4.140846 6.146683 7.236661 6.622161 5.408891 2.415504 7.148470 7.703441 6.135676 4.066761 5.516651 5.792111 2.510095 2.973160 3.663699 0.000000 1.4576984 0.7276956 0.5474745 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 24580 LenC2= 4847 LenP2D= 16510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -429.228234191333 -429.324782053163 -0.096547861830 -429.568625734155 -0.243843680992 -429.572859473908 -0.004233739753 -429.576494758462 -0.003635284553 -429.576545296584 -0.000050538122 -429.576550329135 -0.000005032552 -429.576985941008 -0.000435611872 -429.576986332805 -0.000000391797 -429.576986330839 0.000000001965 -429.576986361058 -0.000000030218 -429.576986361917 -0.000000000859 -429.576986362016 -0.000000000100 -429.576986362022 -0.000000000006 -429.576986362 14 4.278001133748e+02 -2.160768819901e+03 7.225833667842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194295. IVT= 79370 IEndB= 79370 NGot= 4160749568 MDV= 4111956814 LenX= 4111956814 LenY= 4111936773 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00232269e-01 -5.32607989e-01 -7.47044828e-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 29 30 8 6 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 1 1 1 0.010008051 0.029906458 0.012086754 -0.000344517 -0.001717624 -0.008133779 0.003869498 0.001881481 -0.001710518 0.000486128 0.003856921 0.011655445 0.000156489 0.002452747 0.004176077 0.000243565 -0.001503127 0.004456169 0.006385464 -0.012921443 -0.020528296 -0.000351676 -0.005019856 -0.001677670 -0.002190361 0.004377903 -0.002141443 -0.003293253 -0.004203670 -0.003176225 0.005051086 0.001241034 0.007168116 0.000342329 -0.006967140 0.004562402 -0.003471886 0.005105472 0.001693461 -0.002393485 0.004946980 -0.005638360 -0.000039537 -0.006141786 -0.004299789 -0.004009264 0.000330560 -0.007294108 0.006527742 0.003587476 -0.002909163 0.007384974 -0.002593072 -0.002357769 -0.003824026 -0.002430064 -0.006916460 0.003138856 -0.013143159 0.004394539 0.002538724 0.000264429 0.007282876 0.003212644 -0.006904336 -0.001808192 -0.006456358 -0.002628423 0.002931053 -0.006750552 0.001258727 0.002644887 0.002445299 0.001525179 0.007173787 0.001665822 0.007028429 -0.002960420 -0.008322586 -0.003334520 0.002009824 0.002481909 0.004926965 -0.003655435 -0.000037585 -0.006079033 -0.004389986 -0.014453491 0.002896493 0.007362219 0.029906458 0.006445238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -429.583966800960 -429.583979529495 -0.000012728535 -429.583979510123 0.000000019372 -429.583979595911 -0.000000085788 -429.583979601201 -0.000000005290 -429.583979601646 -0.000000000445 -429.583979601675 -0.000000000029 -429.583979601659 0.000000000016 -429.583979602 8 4.271925012579e+02 -2.150749547613e+03 7.180063789804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194295. IVT= 79370 IEndB= 79370 NGot= 4160749568 MDV= 4111956814 LenX= 4111956814 LenY= 4111936773 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= 9870 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 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 -18.750077 -9.945398 -9.886549 -9.885617 -9.881825 -9.879959 -9.877174 -9.874865 -9.872242 -9.866607 -0.915199 -0.730006 -0.697464 -0.663564 -0.646079 -0.599783 -0.560891 -0.523203 -0.518838 -0.470622 -0.452821 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5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.13238 0.85947 0.94442 0.92555 1.08129 1.05925 1.28875 0.32033 0.36009 0.49403 1.17437 0.81411 0.72318 0.57548 0.86588 0.85360 0.87776 0.04716 0.00181 0.05145 1.17428 0.81420 0.71891 0.66862 0.85738 0.92867 0.87602 0.04508 0.18404 0.17148 1.17428 0.81418 0.72581 0.61730 0.85420 0.92193 0.89048 0.03964 0.23155 0.14597 1.17431 0.81424 0.72339 0.62813 0.90899 0.85686 0.88344 0.18468 0.05647 0.16140 1.17432 0.81424 0.72364 0.62421 0.90704 0.85509 0.88548 0.18001 0.06198 0.16427 1.17450 0.81411 0.74404 0.54380 0.90122 0.72989 0.88999 0.08020 0.02108 0.12873 1.17426 0.81435 0.72399 0.68885 0.91585 0.88357 0.90104 0.23961 0.16908 0.20568 1.17425 0.81436 0.72304 0.69427 0.92248 0.87828 0.90289 0.24008 0.16450 0.20842 1.17426 0.81430 0.72644 0.68471 0.89197 0.92229 0.89538 0.18518 0.24923 0.17493 0.51629 0.30553 0.51570 0.29620 0.51294 0.24053 0.51234 0.26846 0.51399 0.28608 0.51525 0.28410 0.51455 0.29422 0.51491 0.29546 0.51478 0.29327 0.51701 0.30319 0.51073 0.27746 0.51119 0.27637 0.51281 0.27138 0.51058 0.24473 0.51086 0.28304 0.51140 0.28095 0.51074 0.28381 0.50789 0.26116 0.50858 0.27661 0.49139 0.17186 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 29 30 O C 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 H H H -0.465562 0.015187 -0.438670 -0.415348 -0.391917 -0.390270 -0.027557 -0.716281 -0.722567 -0.718685 0.178186 0.188095 0.246532 0.219199 0.199928 0.200648 0.191232 0.189628 0.191948 0.179801 0.211813 0.212438 0.215809 0.244686 0.206102 0.207650 0.205459 0.230950 0.214809 0.336759 0.00000 -5.22164403e-01 -4.92956071e-01 -2.69494609e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3272 -1.2530 -0.0685 1.8265 -57.2929 -67.9832 -65.5081 1.5881 -1.4196 -0.0272 6.3018 -4.3885 -1.9134 1.5881 -1.4196 -0.0272 -46.4962 -1.1552 6.7297 -3.2692 4.7330 14.1063 -4.9430 1.6574 -0.1123 -1.2268 -1647.0054 -947.1907 -262.2815 -8.2783 -80.9590 32.4045 -4.5068 -24.4505 -8.2075 -457.2274 -336.3418 -196.1513 10.3718 -15.7344 5.6754 0 -429.5839796 2.429E-9 4.035E-5 4.6852557,-3.2627061,-1.4225497,1.1807287,-1.0554595,-0.0201927 C01 [X(C9H20O1)] -0.5221644 -0.4929561 -0.0269495 @ 0.000064623 -0.000206799 -0.000045654 0.000003503 -0.000012399 0.000005511 0.000025576 0.000029595 0.000013167 0.000014028 0.000021121 -0.000033660 -0.000011769 0.000013366 -0.000014298 -0.000003969 -0.000032322 0.000005205 -0.000064710 0.000263136 0.000073143 -0.000004335 -0.000006397 0.000007703 -0.000010701 0.000003272 0.000006606 -0.000000983 -0.000021446 -0.000003053 0.000003827 0.000002783 0.000035440 -0.000000142 -0.000014476 0.000004032 -0.000003196 0.000017475 -0.000008788 0.000008291 0.000010000 -0.000009583 0.000007348 -0.000027332 -0.000004715 -0.000015386 -0.000010699 -0.000019866 0.000005305 0.000006629 0.000008590 0.000011775 -0.000000713 -0.000004615 -0.000022490 -0.000006020 -0.000015157 0.000007382 -0.000049579 0.000016312 0.000006893 0.000005732 0.000017212 0.000007352 -0.000011735 -0.000009127 -0.000014519 0.000003337 0.000001776 -0.000012285 -0.000010851 0.000008680 0.000000183 -0.000003858 0.000017775 0.000019944 0.000008694 -0.000009830 -0.000012677 0.000007588 0.000008146 0.000004543 0.000018914 -0.000025817 0.000008834 -0.000006313 0.000005344 -0.000022244 0.000009294 -0.000030480 124.09570000000001 AuxInfo=1/0/N:8,9,10,5,6,4,3,7,2,1/E:(1,2)(4,5)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000029775 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:8,9,10,5,6,4,3,7,2,1/E:(1,2)(4,5)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2964.inp" -scrdir="/scratch/" chk=000029775-Freq.chk nprocshared=8 mem=31GB #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 000029775 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 16 12 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 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000234 0.000066 0.069049 0.018254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.293490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 575.9666824984 140 320 140 41 41 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 30 30 30 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 0 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,5,6,4,3,7,2,1/E:(1,2)(4,5)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.296664 0.000000 2.950557 1.554832 0.000000 2.405996 2.619223 1.545775 0.000000 5.355472 1.555234 2.597277 3.186794 0.000000 4.535513 1.556341 2.594433 3.188078 2.544768 0.000000 1.485427 3.970838 2.563010 1.537472 4.644870 4.522298 0.000000 5.936839 2.610490 3.146990 3.828446 1.544537 3.953706 5.035553 0.000000 4.217412 2.612065 3.095782 3.747493 3.957220 1.544429 4.706631 5.212211 0.000000 2.487354 5.183678 3.940432 2.565793 5.601829 5.563913 1.538999 6.007426 5.828977 0.000000 4.882761 1.113823 2.152652 3.532488 2.162759 2.161978 4.711064 2.808382 2.847103 6.054423 0.000000 3.452498 2.184855 1.109426 2.175030 2.839305 3.537846 2.849100 2.796286 4.083177 4.230530 2.449089 0.000000 2.499995 2.184534 1.105078 2.159859 3.538525 2.824274 2.696866 4.125515 2.727940 4.179618 2.459178 1.768402 0.000000 2.579187 2.822620 2.193311 1.107356 3.459231 2.806525 2.146570 4.449862 3.283029 2.812174 3.829456 3.097833 2.578536 0.000000 3.370383 2.947988 2.196259 1.107884 2.937876 3.677408 2.161461 3.381429 4.558148 2.733260 3.911630 2.492653 3.084337 1.783514 0.000000 5.225384 2.190491 2.875241 2.882645 1.109430 2.805064 4.364545 2.181599 4.259807 5.052226 3.086436 3.248830 3.882100 3.008504 2.390521 0.000000 6.274437 2.173634 3.533813 4.174954 1.109583 2.687386 5.671228 2.173099 4.148961 6.602328 2.496883 3.840024 4.343562 4.263993 3.961195 1.770248 0.000000 5.643197 2.171924 3.529475 4.199513 2.721926 1.109620 5.593623 4.141804 2.177375 6.601862 2.460818 4.338659 3.807058 3.825828 4.535077 3.103118 2.392149 0.000000 4.437093 2.192144 2.913249 2.933127 2.765681 1.109686 4.293041 4.252603 2.179474 5.066326 3.084849 3.918379 3.285905 2.264826 3.299235 2.566227 2.983234 1.769889 0.000000 2.127089 4.254839 2.743803 2.174508 4.851069 5.111244 1.114327 4.904210 5.336960 2.180221 4.825219 2.579365 2.903391 3.070380 2.559047 4.717151 5.933410 6.140775 5.046602 0.000000 6.333851 2.848186 3.458569 4.478321 2.198301 4.243375 5.598765 1.106798 5.334526 6.736073 2.593063 2.974151 4.248798 5.131313 4.229284 3.108186 2.563226 4.332127 4.786804 5.360537 0.000000 6.877808 3.562064 4.176817 4.650118 2.199330 4.736058 5.864304 1.105918 6.109043 6.661653 3.794945 3.843425 5.193013 5.207151 4.010333 2.544151 2.485639 4.771549 4.907611 5.741468 1.787369 0.000000 5.389137 2.933586 2.885653 3.373888 2.207913 4.373393 4.346296 1.105402 5.498247 5.273874 3.249791 2.283739 3.887525 4.200718 2.845819 2.536625 3.106294 4.799625 4.575049 4.058168 1.785221 1.783175 0.000000 3.221067 2.938965 2.836970 3.249381 4.352511 2.206127 3.917792 5.501154 1.104777 5.021232 3.316702 3.853138 2.247459 2.777535 4.220341 4.521020 4.781088 3.107511 2.527443 4.606911 5.699436 6.454808 5.569477 0.000000 4.684206 2.846595 3.369472 4.368472 4.272096 2.199196 5.244994 5.336653 1.107111 6.523669 2.635486 4.165489 2.842687 4.125773 5.191026 4.814471 4.404020 2.573168 3.107436 5.696850 5.227546 6.285735 5.665933 1.786370 0.000000 4.950292 3.561592 4.140098 4.593614 4.738401 2.196990 5.527347 6.104640 1.106041 6.493284 3.816050 5.160569 3.788466 3.929407 5.367362 4.934643 4.760009 2.483356 2.544100 6.264618 6.262090 6.920608 6.462960 1.784836 1.786929 0.000000 2.777422 6.113324 4.757756 3.530481 6.615398 6.514723 2.201252 6.925671 6.619723 1.107462 6.905160 4.943350 4.836455 3.811316 3.766639 6.121994 7.638524 7.581604 6.072931 2.531989 7.590546 7.601965 6.116374 5.716648 7.250555 7.277627 0.000000 2.736332 5.324901 4.278962 2.816364 5.769001 5.397271 2.182290 6.421641 5.608941 1.105041 6.276933 4.804949 4.475535 2.611849 3.053357 5.115798 6.667997 6.408319 4.740268 3.099909 7.199793 7.048288 5.833081 4.806034 6.436798 6.108012 1.791943 0.000000 3.450903 5.373271 4.241342 2.840661 5.484520 5.901010 2.192063 5.724070 6.418127 1.106000 6.281341 4.376918 4.721857 3.222086 2.553870 4.832140 6.494836 6.862563 5.353784 2.535896 6.550063 6.227834 4.932123 5.736321 7.119850 7.112625 1.785627 1.793594 0.000000 0.990650 5.253493 3.851211 3.280756 6.291539 5.516105 2.034956 6.771844 5.107140 2.639030 5.787100 4.201301 3.355533 3.489162 4.140845 6.146683 7.236661 6.622161 5.408891 2.415504 7.148470 7.703440 6.135676 4.066762 5.516651 5.792111 2.510094 2.973159 3.663698 0.000000 C9H20O 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 0 0 124.09570000000001 AuxInfo=1/0/N:8,9,10,5,6,4,3,7,2,1/E:(1,2)(4,5)/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4576984 0.7276955 0.5474745 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= 24580 LenC2= 4847 LenP2D= 16510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -429.255860838521 -429.340708244510 -0.084847405990 -429.573210373524 -0.232502129014 -429.579278828496 -0.006068454971 -429.583802011061 -0.004523182566 -429.583869734126 -0.000067723065 -429.583875301296 -0.000005567170 -429.583911316280 -0.000036014984 -429.583911399635 -0.000000083356 -429.583911408731 -0.000000009096 -429.583911422690 -0.000000013960 -429.583911423340 -0.000000000650 -429.583911423349 -0.000000000009 -429.583911423351 -0.000000000001 -429.583911423 14 4.271928258817e+02 -2.150749927321e+03 7.180065075172e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194535. IVT= 79610 IEndB= 79610 NGot= 4160749568 MDV= 4111956574 LenX= 4111956574 LenY= 4111936533 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123566. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 8.37D+01 2.08D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 8.10D+00 3.48D-01. 90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 2.00D-02 1.24D-02. 90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 2.25D-06 1.15D-04. 29 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 4.05D-11 5.48D-07. 3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 1.20D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 392 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.636 0.758 105.005 -0.760 -0.774 87.691 156.318 0.305 156.797 -1.966 -2.357 146.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT773.200S Wed May 3 01:57:36 2017 -18.75007 -9.94539 -9.88655 -9.88561 -9.88181 -9.87996 -9.87717 -9.87486 -9.87222 -9.86661 -0.91520 -0.73000 -0.69746 -0.66357 -0.64607 -0.59978 -0.56089 -0.52320 -0.51884 -0.47062 -0.45282 -0.40937 -0.39630 -0.38297 -0.37518 -0.37150 -0.34695 -0.34155 -0.33894 -0.33185 -0.32660 -0.30594 -0.29853 -0.29585 -0.28711 -0.27614 -0.26986 -0.25343 -0.25222 -0.25117 -0.21055 0.04638 0.08873 0.09129 0.09900 0.10009 0.11680 0.11853 0.13672 0.14319 0.14862 0.15011 0.15729 0.16013 0.16648 0.16891 0.17811 0.18446 0.18783 0.18885 0.19231 0.20047 0.21090 0.21320 0.22350 0.23248 0.23565 0.24352 0.26414 0.26607 0.27249 0.28201 0.28823 0.29650 0.30156 0.32432 0.33599 0.34494 0.36381 0.36669 0.37410 0.39264 0.40499 0.41965 0.43624 0.44766 0.45587 0.47910 0.49952 0.50521 0.51801 0.53863 0.56210 0.57949 0.60445 0.62807 0.67443 0.69622 0.75788 0.80600 0.86140 0.88133 0.89251 0.92606 0.93494 0.95785 0.99299 0.99949 1.02676 1.04427 1.05779 1.06873 1.07247 1.08911 1.10646 1.10884 1.11638 1.13921 1.15321 1.16762 1.19167 1.20239 1.24071 1.26589 1.30820 1.34418 1.37601 1.42624 1.48827 1.68219 22.47302 22.52503 22.60605 22.62310 22.63427 22.67371 22.67679 22.69255 22.70892 41.50108 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 29 30 O C 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 H H H -0.465600 0.015113 -0.438131 -0.415367 -0.392086 -0.390268 -0.027570 -0.716155 -0.722650 -0.718627 0.178208 0.187958 0.246395 0.219171 0.199921 0.200668 0.191237 0.189632 0.191935 0.179803 0.211786 0.212416 0.215794 0.244685 0.206139 0.207672 0.205442 0.230927 0.214796 0.336755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.128845 0.193321 -0.003777 0.003726 -0.000181 -0.008702 0.152232 -0.076159 -0.064154 -0.067462 0.00000 4.82804405e-01 -5.32128718e-01 -3.03671542e-03 1.11635525e+02 7.57845086e-01 1.05005419e+02 -7.59639436e-01 -7.73918244e-01 8.76914677e+01 -24.4102 -11.9893 0.0005 0.0007 0.0009 6.0301 30.6942 37.1618 76.0746 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 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|A|A|A|A|A|A 30.4385 32.9732 76.0578 94.9243 122.0215 151.1614 189.3567 210.5163 231.8166 251.1960 272.7811 286.3458 321.8813 351.2266 386.4520 429.3243 451.1538 460.4308 540.8511 737.1792 758.0634 769.2171 815.0002 830.5293 888.6050 913.4027 950.5482 959.9322 1010.2959 1019.9706 1038.7117 1043.6138 1063.6705 1073.9069 1079.1623 1125.7531 1142.4538 1174.6500 1181.9994 1236.9979 1244.4779 1255.2813 1276.9839 1277.6170 1289.2986 1319.3096 1332.0802 1342.4990 1349.1686 1360.9818 1379.8892 1383.9911 1387.2742 1394.1903 1445.7554 1467.8285 1468.2582 1468.5137 1470.0743 1475.5883 1477.7723 1483.4641 1488.0848 1501.7037 2926.2014 2932.5584 2959.2160 2965.3878 2970.2035 2972.9893 2973.6567 2978.3777 2981.0952 3004.1961 3014.5706 3032.0565 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