Gaussian 09 GINC-KIMIK2019 CBGUSER 000176518 EM64L-G09RevD.01 20-Sep-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 244.15809999999988 0 1 AuxInfo=1/0/N:11,9,10,18,16,19,6,12,17,14,7,15,13,8,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1OCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s5;s5;s6;s8;s2s7;s12;s3s13s14;s12;s4s14;s16;s17s18;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27869.inp" -scrdir="/scratch/" chk=000176518.chk nprocshared=4 mem=7500MB #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 000176518 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 16 16 17 18 18 19 6 8 13 15 17 33 6 7 9 10 11 20 8 13 12 21 22 23 24 25 26 27 28 29 14 16 15 15 17 18 30 19 19 31 32 1.4517 1.3887 1.2199 1.2211 1.3622 0.9725 1.56 1.4906 1.5322 1.5354 1.5219 1.1004 1.3293 1.464 1.4583 1.0962 1.0956 1.0957 1.0965 1.0963 1.0956 1.0948 1.0958 1.0937 1.4055 1.4002 1.5093 1.4818 1.3981 1.3969 1.0872 1.3939 1.3939 1.0864 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 6 17 6 6 6 7 7 9 1 1 1 5 5 11 5 5 8 1 1 7 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 8 8 14 2 2 7 12 12 15 3 3 13 12 12 18 4 4 14 16 16 19 17 17 18 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 33 7 9 10 9 10 10 5 11 20 11 20 20 8 13 13 7 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 16 16 7 15 15 15 17 17 13 14 14 18 30 30 14 19 19 19 31 31 18 32 32 102.4251 109.4734 98.1772 110.2746 114.2378 113.939 109.8902 109.9712 107.817 108.7425 105.9589 116.1599 110.0027 107.6916 109.8582 128.9049 121.1692 115.341 120.3599 124.2706 111.6249 111.5481 110.8435 107.3915 107.7183 107.5124 111.1498 111.8866 111.3135 107.2688 107.1441 107.8481 111.5898 109.9322 111.4456 106.0097 109.3092 108.3611 119.0726 122.147 118.7798 124.0875 119.0169 116.8945 119.4475 120.8783 119.6742 117.9896 122.9056 119.1046 120.3758 121.0702 118.554 122.6746 117.7387 119.5866 120.2743 119.8245 119.9012 120.1052 120.9109 118.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 8 8 6 6 33 33 7 7 7 9 9 9 10 10 10 6 6 9 9 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 1 1 1 5 5 5 20 20 20 5 5 13 13 5 5 8 8 1 1 7 7 8 8 16 16 8 8 14 14 2 2 7 7 12 12 17 17 12 12 15 15 12 12 30 30 4 4 14 14 16 16 31 31 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 8 8 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 11 20 7 12 14 19 1 11 20 1 11 20 1 11 20 8 13 8 13 8 13 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 1 12 1 12 2 15 2 15 14 16 14 16 15 17 15 17 18 30 18 30 3 14 3 14 3 13 3 13 4 19 4 19 19 31 19 31 18 32 18 32 17 32 17 32 24.2389 150.9707 -93.5106 -15.0778 166.7841 -179.9847 -0.0607 -24.0963 -146.3645 91.0121 -143.4428 94.289 -28.3344 92.112 -30.1563 -152.7797 15.1445 -167.8682 131.6846 -51.3282 -104.3962 72.5911 59.1893 179.3371 -60.8927 -50.0735 70.0743 -170.1555 -173.9491 -53.8013 65.9689 -173.2023 -53.306 67.4434 -64.0083 55.888 176.6375 62.1909 -177.9128 -57.1634 -56.1731 61.1503 -178.6876 65.6063 -177.0703 -56.9082 -170.5658 -53.2425 66.9196 -0.9358 177.1201 -178.196 -0.1401 1.3305 -178.2753 178.0185 -1.5873 179.1215 -1.1609 1.1578 -179.1247 -0.3054 179.73 179.9675 0.0028 -179.7558 0.198 -0.0375 179.9163 2.5693 -177.3019 -177.8041 2.3247 178.7319 -1.4036 -1.303 178.5615 179.9522 0.0295 -0.0124 -179.935 0.0399 -179.9959 -179.915 0.0492 -179.9539 0.0537 -0.0275 179.9801 -0.007 179.9856 -179.9711 0.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9194 LenP2D= 30567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.23D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00305 0.00361 0.00573 0.00679 0.01418 0.01503 0.01646 0.01761 0.01865 0.02066 0.02107 0.02113 0.02135 0.02148 0.02158 0.02169 0.02175 0.03152 0.03292 0.03993 0.04122 0.04260 0.05400 0.05408 0.05494 0.05590 0.05667 0.05683 0.05778 0.07335 0.08588 0.10934 0.15210 0.15450 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16032 0.16036 0.16073 0.16363 0.17760 0.21283 0.22146 0.22808 0.23615 0.24544 0.24953 0.24963 0.25006 0.25321 0.25733 0.26446 0.28063 0.28989 0.29499 0.29977 0.30808 0.32585 0.33632 0.34040 0.34090 0.34100 0.34135 0.34165 0.34175 0.34197 0.34280 0.34510 0.35032 0.35109 0.35195 0.35229 0.36029 0.37019 0.40719 0.42619 0.44345 0.45315 0.46413 0.46724 0.47759 0.51817 0.52893 0.53436 0.87669 0.95546 RFO step: Lambda=-6.88384321D-06. 1 2 3 0.00167196 0.00000622 0.00000000 0.00000639 0.00000471 0.00000471 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 R30 R31 R32 R33 R34 R35 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 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.90572 2.62273 2.40459 2.38034 2.62707 1.87490 2.97876 2.89651 2.92555 2.93755 2.87571 2.09429 2.60456 2.73361 2.76014 2.08865 2.08373 2.09085 2.08497 2.08806 2.08905 2.08241 2.08514 2.08874 2.71640 2.66772 2.97155 2.83772 2.69843 2.66862 2.06513 2.68980 2.65514 2.06833 2.07475 1.84415 1.92887 1.75035 1.92900 1.98360 1.97535 1.90192 1.91943 1.84232 1.88335 1.80804 2.07764 1.89836 1.93287 1.92268 2.24371 2.11020 1.99061 2.09432 2.19795 1.94362 1.91633 1.93160 1.88394 1.89209 1.89491 1.90490 1.94947 1.93831 1.88700 1.88893 1.89356 1.94795 1.92725 1.91459 1.89516 1.89202 1.88542 2.05188 2.10166 2.12964 2.16723 2.08113 2.03478 2.09858 2.04386 2.14073 2.05973 2.15661 2.06681 2.08479 2.08197 2.11643 2.08063 2.09524 2.10730 2.09619 2.09794 2.08906 2.10457 2.08307 2.09555 0.33038 2.56927 -1.66387 -0.17307 2.99391 -3.13003 0.00676 -0.34676 -2.46401 1.58401 -2.43551 1.73043 -0.50473 1.67987 -0.43737 -2.67254 0.26080 -3.00488 2.31560 -0.95008 -1.82617 1.19133 0.96504 3.05061 -1.14095 -0.98232 1.10325 -3.08831 -3.11398 -1.02841 1.06322 -3.03968 -0.95406 1.16240 -1.10412 0.98150 3.09797 1.07053 -3.12704 -1.01057 -1.10780 1.00201 3.07808 0.98867 3.09848 -1.10863 -3.07544 -0.96563 1.11044 -0.06498 3.04946 -3.09352 0.02092 0.05041 -3.10209 3.05617 -0.09633 -3.13953 -0.00103 0.03069 -3.11400 0.00269 3.14023 -3.13575 0.00179 3.14019 -0.00217 -0.00464 3.13619 0.10504 -3.02808 -3.02622 0.12385 3.07233 -0.07825 -0.06499 3.06763 3.13883 0.00207 -0.00692 3.13951 0.00359 -3.13949 -3.13722 0.00288 -3.13981 0.00264 -0.00309 3.13935 0.00020 3.14094 -3.13990 0.00083 -0.00016 0.00029 -0.00030 0.00018 -0.00004 0.00008 0.00011 0.00013 0.00002 -0.00005 0.00006 0.00007 0.00009 0.00019 -0.00006 0.00002 0.00000 0.00010 0.00006 0.00004 0.00005 0.00004 0.00007 0.00000 -0.00005 0.00002 0.00002 0.00037 0.00006 0.00013 0.00002 0.00018 0.00001 0.00003 0.00005 0.00006 0.00004 0.00001 -0.00006 0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00003 -0.00005 0.00001 -0.00002 -0.00002 0.00005 -0.00007 -0.00001 0.00008 0.00000 0.00002 -0.00005 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00003 -0.00004 0.00000 0.00004 -0.00008 0.00018 -0.00009 0.00003 0.00003 -0.00006 0.00007 -0.00009 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00008 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00006 0.00004 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00008 -0.00004 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 -0.00011 -0.00009 -0.00036 0.00027 -0.00031 0.00033 -0.00006 -0.00002 -0.00008 -0.00004 -0.00002 0.00003 -0.00006 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00059 0.00019 -0.00001 -0.00041 -0.00017 0.00026 -0.00022 0.00020 -0.00003 -0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00126 0.00018 0.00008 -0.00003 0.00003 -0.00015 0.00040 -0.00024 -0.00007 0.00004 0.00003 0.00001 0.00006 0.00028 -0.00014 0.00002 0.00002 -0.00011 -0.00005 0.00001 -0.00003 0.00008 -0.00003 -0.00010 0.00011 0.00007 0.00042 -0.00062 -0.00048 -0.00003 0.00004 0.00012 0.00015 0.00000 -0.00003 -0.00017 -0.00020 -0.00030 0.00020 0.00015 0.00008 -0.00032 0.00015 0.00034 0.00007 0.00033 -0.00035 -0.00030 0.00000 -0.00027 0.00016 0.00011 0.00020 -0.00027 0.00010 0.00007 0.00025 -0.00007 -0.00012 -0.00008 -0.00006 -0.00002 0.00000 0.00002 0.00002 -0.00010 0.00007 0.00011 0.00033 -0.00030 -0.00001 -0.00011 -0.00002 -0.00011 0.00010 0.00002 0.00017 -0.00033 0.00019 0.00048 0.00012 -0.00059 0.00044 -0.00059 0.00019 -0.00007 0.00000 0.00006 -0.00068 0.00076 -0.00008 -0.00009 -0.00005 0.00013 0.00010 -0.00012 0.00002 -0.00014 -0.00029 -0.00009 0.00094 -0.00051 -0.00071 -0.00065 -0.00065 -0.00080 -0.00025 -0.00067 -0.00081 -0.00026 -0.00113 -0.00128 -0.00073 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0.00027 -0.00012 -0.00016 0.00008 -0.00006 -0.00002 -0.00008 0.00033 -0.00025 -0.00011 0.00018 -0.00005 0.00027 0.00040 0.00103 0.00070 -0.00005 -0.00027 0.00008 0.00003 -0.00018 0.00017 0.00039 0.00017 0.00052 0.00018 0.00190 -0.00025 0.00147 0.00011 0.00183 0.00224 0.00235 0.00234 0.00249 0.00260 0.00259 0.00188 0.00199 0.00198 0.00056 0.00061 0.00051 0.00070 0.00076 0.00065 0.00110 0.00115 0.00105 0.00072 0.00018 0.00020 0.00101 0.00047 0.00050 0.00072 0.00018 0.00020 -0.00030 -0.00044 -0.00183 -0.00196 -0.01007 0.00454 -0.00822 0.00639 -0.00188 -0.00109 -0.00173 -0.00094 0.00036 0.00091 -0.00045 0.00010 -0.00044 -0.00065 0.00039 0.00018 0.01601 0.00640 0.00216 -0.00746 -0.00606 0.00413 -0.00664 0.00354 -0.00080 -0.00048 -0.00023 0.00009 -0.00051 -0.00038 -0.00030 -0.00017 0.00069 0.00043 0.00037 0.00011 0.00014 0.00040 0.00001 0.00028 2.90549 2.62310 2.40411 2.38033 2.62687 1.87492 2.97871 2.89668 2.92563 2.93729 2.87591 2.09443 2.60445 2.73421 2.75999 2.08868 2.08374 2.09105 2.08508 2.08816 2.08914 2.08252 2.08535 2.08866 2.71615 2.66770 2.97118 2.83869 2.69857 2.66879 2.06518 2.68999 2.65517 2.06836 2.07485 1.84413 1.92892 1.75028 1.92864 1.98354 1.97544 1.90235 1.91941 1.84245 1.88334 1.80815 2.07781 1.89821 1.93262 1.92270 2.24354 2.11054 1.99055 2.09436 2.19796 1.94365 1.91647 1.93144 1.88394 1.89208 1.89492 1.90500 1.94964 1.93833 1.88692 1.88891 1.89338 1.94805 1.92691 1.91461 1.89486 1.89238 1.88560 2.05201 2.10161 2.12956 2.16670 2.08169 2.03478 2.09859 2.04411 2.14048 2.05963 2.15652 2.06704 2.08478 2.08228 2.11612 2.08090 2.09512 2.10715 2.09627 2.09788 2.08903 2.10448 2.08340 2.09530 0.33027 2.56945 -1.66392 -0.17280 2.99431 -3.12900 0.00747 -0.34682 -2.46427 1.58409 -2.43548 1.73025 -0.50457 1.68026 -0.43720 -2.67202 0.26098 -3.00299 2.31535 -0.94861 -1.82606 1.19316 0.96727 3.05296 -1.13861 -0.97983 1.10586 -3.08571 -3.11211 -1.02642 1.06520 -3.03912 -0.95345 1.16291 -1.10342 0.98226 3.09862 1.07163 -3.12589 -1.00952 -1.10708 1.00219 3.07828 0.98969 3.09896 -1.10814 -3.07473 -0.96546 1.11064 -0.06528 3.04902 -3.09535 0.01895 0.04034 -3.09755 3.04795 -0.08993 -3.14141 -0.00212 0.02896 -3.11494 0.00305 3.14114 -3.13620 0.00189 3.13975 -0.00282 -0.00426 3.13637 0.12105 -3.02168 -3.02406 0.11639 3.06627 -0.07412 -0.07163 3.07117 3.13803 0.00159 -0.00715 3.13960 0.00308 -3.13987 -3.13752 0.00271 -3.13912 0.00307 -0.00273 3.13946 0.00034 3.14134 -3.13989 0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000586 0.000100 0.009235 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.523848e-05 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 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 16 16 17 18 18 19 6 8 13 15 17 33 6 7 9 10 11 20 8 13 12 21 22 23 24 25 26 27 28 29 14 16 15 15 17 18 30 19 19 31 32 1.5376 1.3879 1.2725 1.2596 1.3902 0.9922 1.5763 1.5328 1.5481 1.5545 1.5218 1.1082 1.3783 1.4466 1.4606 1.1053 1.1027 1.1064 1.1033 1.105 1.1055 1.102 1.1034 1.1053 1.4375 1.4117 1.5725 1.5017 1.4279 1.4122 1.0928 1.4234 1.405 1.0945 1.0979 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A56 A57 A58 A59 A60 A61 A62 6 17 6 6 6 7 7 9 1 1 1 5 5 11 5 5 8 1 1 7 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 8 8 14 2 2 7 12 12 15 3 3 13 12 12 18 4 4 14 16 16 19 17 17 18 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 33 7 9 10 9 10 10 5 11 20 11 20 20 8 13 13 7 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 16 16 7 15 15 15 17 17 13 14 14 18 30 30 14 19 19 19 31 31 18 32 32 105.6622 110.516 100.2875 110.5238 113.6522 113.1792 108.972 109.975 105.557 107.9081 103.5929 119.0398 108.7677 110.7453 110.1616 128.5552 120.9055 114.0533 119.9957 125.933 111.3613 109.7978 110.6724 107.9416 108.409 108.5706 109.143 111.6966 111.0572 108.1174 108.2278 108.4933 111.6096 110.4235 109.6978 108.5844 108.4047 108.0265 117.5638 120.4165 122.0195 124.173 119.2399 116.5842 120.2401 117.1048 122.6547 118.0139 123.5648 118.4195 119.4496 119.2881 121.2623 119.2114 120.0484 120.7397 120.103 120.2028 119.6941 120.5828 119.3511 120.0661 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 8 6 6 33 33 7 7 7 9 9 9 10 10 10 6 6 9 9 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 1 1 1 5 5 5 20 20 20 5 5 13 13 5 5 8 8 1 1 7 7 8 8 16 16 8 8 14 14 2 2 7 7 12 12 17 17 12 12 15 15 12 12 30 30 4 4 14 14 16 16 31 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 6 6 6 8 8 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 11 20 7 12 14 19 1 11 20 1 11 20 1 11 20 8 13 8 13 8 13 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 1 12 1 12 2 15 2 15 14 16 14 16 15 17 15 17 18 30 18 30 3 14 3 14 3 13 3 13 4 19 4 19 19 31 19 31 18 32 18 32 17 32 17 18.9292 147.2086 -95.3326 -9.916 171.5385 -179.3373 0.3875 -19.8682 -141.1771 90.7573 -139.5445 99.1466 -28.919 96.2494 -25.0596 -153.1252 14.9427 -172.1671 132.6742 -54.4356 -104.632 68.2583 55.2925 174.7872 -65.3715 -56.2829 63.2118 -176.9469 -178.4182 -58.9235 60.9178 -174.1608 -54.6639 66.6009 -63.2612 56.2358 177.5005 61.3368 -179.1662 -57.9015 -63.4723 57.4109 176.3609 56.6468 177.53 -63.52 -176.2099 -55.3267 63.6234 -3.7229 174.7214 -177.2457 1.1985 2.8881 -177.7365 175.1056 -5.519 -179.8818 -0.0593 1.7586 -178.4188 0.1541 179.9221 -179.6655 0.1026 179.9195 -0.1243 -0.266 179.6902 6.0181 -173.4964 -173.3897 7.0959 176.0313 -4.4831 -3.7234 175.7621 179.8416 0.1187 -0.3964 179.8807 0.2058 -179.8797 -179.7495 0.165 -179.8978 0.1511 -0.1773 179.8717 0.0117 179.9624 -179.9033 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 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 0 0 0 244.15809999999988 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13236 0.85925 0.95080 0.91158 1.00356 1.15002 1.27717 0.18159 0.32486 0.42819 1.13246 0.85917 0.97610 0.84679 1.31518 1.13231 0.94611 0.38448 0.20769 0.32802 1.13251 0.85911 0.98219 0.84817 1.29451 1.17332 0.91248 0.33522 0.24305 0.31522 1.13228 0.85940 0.95482 0.88004 1.00429 1.17603 1.29081 0.18348 0.37489 0.50117 1.17429 0.81384 0.72600 0.50053 0.86971 0.85818 0.88267 0.00652 -0.01116 -0.06962 1.17443 0.81388 0.74592 0.57586 0.74412 0.87079 0.94273 0.00365 0.05845 0.18116 1.17421 0.81368 0.74257 0.42716 0.91669 0.92607 0.82082 -0.07629 -0.07859 0.28696 1.17438 0.81350 0.77179 0.34570 0.90465 0.86618 0.79939 -0.10760 0.15963 0.17244 1.17421 0.81426 0.72486 0.71064 0.90809 0.92636 0.89431 0.19380 0.21843 0.19005 1.17421 0.81422 0.72401 0.71766 0.91887 0.93883 0.86947 0.21238 0.24940 0.14171 1.17418 0.81430 0.72689 0.68501 0.89895 0.91363 0.92774 0.18214 0.19534 0.21319 1.17427 0.81370 0.75426 0.43879 0.91121 0.94404 0.78460 -0.29250 -0.23170 0.21116 1.17445 0.81356 0.78398 0.36248 0.93318 0.88808 0.71884 0.20858 0.14817 0.16536 1.17419 0.81373 0.74335 0.47664 0.90935 0.92318 0.83336 -0.07138 -0.14019 0.24077 1.17447 0.81356 0.78786 0.37036 0.92989 0.89414 0.70660 0.23130 0.09732 0.17206 1.17430 0.81398 0.74972 0.54960 0.93374 0.94347 0.76707 0.12108 0.16653 0.23508 1.17436 0.81377 0.77633 0.29651 0.91672 0.85807 0.79488 -0.07408 0.03768 0.17722 1.17439 0.81406 0.75775 0.51606 0.93153 0.94741 0.73927 -0.00632 0.10615 0.22809 1.17428 0.81405 0.74671 0.54528 0.93660 0.91899 0.80401 0.18169 0.07036 0.26843 0.52130 0.24181 0.51420 0.26692 0.50978 0.22820 0.51520 0.27598 0.51095 0.23297 0.51497 0.25925 0.51529 0.26269 0.51263 0.24858 0.51297 0.25284 0.51238 0.26383 0.51608 0.20299 0.51892 0.23959 0.51754 0.25141 0.49338 0.14441 0.5458 -6.6292 0.2481 6.6563 -78.6159 -126.9086 -109.6231 -7.7207 -1.1452 -0.3964 26.4333 -21.8594 -4.5739 -7.7207 -1.1452 -0.3964 135.8118 -69.3641 2.5181 10.6266 -32.9870 0.4303 5.1740 10.4104 2.0055 1.6227 -3451.1771 -1879.8673 -293.7814 -26.7389 -23.4834 -77.6677 -6.4979 -6.2231 -2.6509 -1025.2839 -799.8851 -345.5358 -6.3242 -4.6796 17.8691 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 0 0 0 244.15809999999988 AuxInfo=1/0/N:11,9,10,18,16,19,6,12,17,14,7,15,13,8,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1OCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s5;s5;s6;s8;s2s7;s12;s3s13s14;s12;s4s14;s16;s17s18;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722269 0.000000 5.512086 2.788096 0.000000 6.152252 5.274741 2.694938 0.000000 2.479746 3.120544 5.097772 6.759023 0.000000 1.537640 4.534983 6.045264 7.214175 1.576294 0.000000 2.320605 2.404056 3.697616 5.229436 1.532768 2.386849 0.000000 1.387890 3.635932 4.126342 4.908952 2.388574 2.332987 1.378272 0.000000 3.738058 3.261361 5.579870 7.565393 1.548136 2.567598 2.571791 3.611810 0.000000 3.391931 3.438665 5.613847 7.342295 1.554487 2.620533 2.512976 3.333469 2.541134 0.000000 2.473680 5.751602 7.389576 8.463048 2.670063 1.521760 3.724573 3.577945 3.556998 3.000143 0.000000 2.467081 4.249128 3.712494 3.720205 3.807351 3.730180 2.528979 1.460603 4.953793 4.615758 4.875077 0.000000 3.675439 1.272455 2.433096 4.483088 2.684361 3.812779 1.446562 2.457694 3.270566 3.294049 5.124539 2.979082 0.000000 3.752640 3.788334 2.435811 2.430899 4.444843 4.787756 2.939084 2.478450 5.399256 5.153609 6.039816 1.437456 2.641073 0.000000 4.256611 2.458979 1.259620 2.917120 4.053072 4.862898 2.569265 2.869603 4.739124 4.672161 6.197263 2.548619 1.572476 1.501657 0.000000 2.869214 5.657164 4.921492 4.227653 4.851419 4.367654 3.787979 2.492804 6.057437 5.626639 5.263059 1.411694 4.387464 2.492189 3.857181 0.000000 4.910903 5.015419 2.973378 1.390188 5.861914 6.097516 4.365129 3.771389 6.812820 6.522812 7.290643 2.444533 3.974644 1.427949 2.570607 2.837519 0.000000 4.281154 6.521232 5.189050 3.722343 6.165813 5.772601 4.965762 3.780644 7.331862 6.890473 6.663474 2.438733 5.281117 2.868178 4.369464 1.412175 2.456662 0.000000 5.116694 6.255465 4.392943 2.437271 6.585813 6.502249 5.194234 4.271523 7.653092 7.270951 7.549741 2.810989 5.115920 2.478475 3.870954 2.441048 1.423380 1.405041 0.000000 2.096078 4.906051 6.339918 7.500587 2.199319 1.108249 2.878609 2.816876 2.582358 3.511375 2.176862 4.100043 4.209906 5.126798 5.201993 4.679025 6.397652 6.044807 6.779284 0.000000 3.808673 3.624196 5.584650 7.448703 2.205642 2.788413 2.820963 3.668122 1.105264 3.515619 3.962563 4.895247 3.488801 5.337328 4.763147 5.939731 6.691659 7.169438 7.490157 2.373118 0.000000 4.528286 2.623639 5.204235 7.467618 2.183796 3.525349 2.849436 4.119294 1.102661 2.767933 4.511441 5.333557 3.048494 5.504077 4.567736 6.574647 6.896856 7.760235 7.897598 3.635209 1.785588 0.000000 4.280060 4.237324 6.662411 8.634798 2.197795 2.860798 3.525919 4.441095 1.106430 2.799204 3.405268 5.852674 4.320850 6.418129 5.811976 6.854939 7.836732 8.185701 8.611058 2.841640 1.793926 1.793637 0.000000 4.226443 2.814670 5.202561 7.198913 2.181420 3.558270 2.767360 3.847018 2.779811 1.103318 4.090961 4.984441 3.039030 5.222709 4.458861 6.144883 6.568468 7.306414 7.486567 4.341308 3.788141 2.549567 3.158441 0.000000 3.196172 3.931471 5.681567 7.087359 2.215252 2.856572 2.749344 3.194714 3.516767 1.104953 3.033151 4.306849 3.560266 4.929854 4.683020 5.169146 6.202606 6.385392 6.825405 3.910563 4.385009 3.793098 3.814193 1.787858 0.000000 4.007741 4.353754 6.680916 8.439241 2.207574 2.939962 3.486515 4.232652 2.781938 1.105477 2.849163 5.582444 4.329257 6.217171 5.752513 6.496726 7.590800 7.809974 8.284143 3.747333 3.813013 3.100408 2.583691 1.789531 1.793851 0.000000 2.759226 5.802836 7.406414 8.424978 2.940619 2.182941 3.884171 3.730963 4.072965 2.738138 1.101964 4.936380 5.195274 6.059129 6.228840 5.308766 7.272327 6.661755 7.523536 3.102545 4.669025 4.869134 3.969402 3.825580 2.434611 2.592654 0.000000 2.691245 6.642463 8.037255 8.837794 3.599350 2.169135 4.452381 4.010746 4.439964 4.069165 1.103409 5.138826 5.893321 6.437422 6.806067 5.246664 7.580305 6.607408 7.646594 2.492202 4.648364 5.456811 4.290995 5.160913 3.987967 3.943430 1.790772 0.000000 3.444714 6.043083 7.985931 9.298038 2.962442 2.161333 4.295606 4.421500 3.412082 3.173246 1.105316 5.800037 5.616695 6.874803 6.852965 6.292318 8.185174 7.701197 8.536660 2.535456 3.882926 4.358945 2.922875 4.190272 3.480767 2.670821 1.790299 1.787196 0.000000 2.508440 6.221051 5.857548 5.320328 4.841144 4.026282 4.081133 2.703207 6.079032 5.614465 4.690249 2.167152 4.969033 3.471718 4.715457 1.092821 3.930152 2.188666 3.438750 4.319267 5.969685 6.748143 6.738560 6.302440 5.127840 6.347762 4.773429 4.486737 5.752463 0.000000 4.935678 7.592449 6.265292 4.601697 7.028930 6.459566 5.929790 4.668100 8.220327 7.738723 7.203134 3.433725 6.343316 3.962659 5.463979 2.178834 3.445605 1.094515 2.166957 6.700060 8.035458 8.721147 9.017028 8.231679 7.174904 8.600580 7.194512 6.997915 8.269320 2.529941 0.000000 6.191231 7.184749 5.070452 2.669038 7.676971 7.593239 6.269022 5.369402 8.725853 8.335019 8.618890 3.908892 6.098940 3.466241 4.750543 3.436669 2.182522 2.173761 1.097910 7.851503 8.540393 8.938197 9.696162 8.514948 7.862495 9.356314 8.573110 8.678173 9.617893 4.349823 2.497282 0.000000 6.880692 6.265169 3.652056 0.992156 7.673358 8.034352 6.147918 5.710668 8.514438 8.252237 9.244983 4.415041 5.463698 3.265151 3.902582 4.662763 1.970733 3.868545 2.469292 8.307904 8.369960 8.447022 9.577963 8.139565 7.937267 9.346265 9.191129 9.550097 10.122425 5.740761 4.569469 2.266278 0.000000 0.6613410 0.2931323 0.2136797 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= 212 212 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9168 LenP2D= 30348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.55D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.347277368872 -879.401754241809 -0.054476872938 -879.108718789893 0.293035451917 -879.485255339319 -0.376536549426 -879.664641393842 -0.179386054523 -879.685139084794 -0.020497690952 -879.737806500637 -0.052667415842 -879.740387872538 -0.002581371901 -879.741152541577 -0.000764669039 -879.741334841543 -0.000182299966 -879.741347038710 -0.000012197168 -879.741349726542 -0.000002687832 -879.741436734533 -0.000087007990 -879.741436958113 -0.000000223580 -879.741436974506 -0.000000016394 -879.741437162836 -0.000000188330 -879.741437207970 -0.000000045134 -879.741437209859 -0.000000001889 -879.741437209905 -0.000000000047 -879.741437209922 -0.000000000016 -879.741437209918 0.000000000004 -879.741437210 21 8.769787641351e+02 -4.944261442177e+03 1.742720727668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 983040000 MDV= 697951941 LenX= 697951941 LenY= 697903976 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14740406e-01 -2.60814518e+00 9.76006853e-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 31 32 33 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023887690 -0.006694777 -0.003798224 -0.032953829 0.064969904 -0.003162918 0.032967714 0.052837438 0.000342458 -0.006189843 0.026082172 0.000011745 -0.011955329 0.003646773 0.003996239 -0.047093978 -0.004554114 0.001018204 -0.000999926 0.044988990 0.002984872 0.043162036 -0.034912950 -0.005300508 -0.001980848 0.003221888 0.003215458 -0.002053619 -0.000128631 -0.006398318 0.003967752 -0.006692630 -0.001411952 -0.001324453 -0.017558092 -0.000247217 -0.002560521 -0.060496979 0.001596896 -0.010724912 0.025973309 -0.000277180 -0.006861039 -0.039431877 0.000562027 -0.010621346 -0.013490836 0.000300183 0.007105426 -0.009701975 -0.000069951 0.005496905 -0.004053215 -0.000208597 0.005483007 -0.020395730 0.000059692 0.001486764 0.004278505 0.007054546 0.002708220 -0.001010351 0.005346916 0.002029046 0.004017478 -0.002329204 -0.007117233 -0.002740110 -0.000272610 0.002276097 0.004971944 0.001396689 0.002749595 -0.003919274 -0.003892115 -0.006414388 -0.001455386 0.000190826 -0.000326002 0.002903037 -0.005859640 -0.001132182 -0.005182293 0.003955355 -0.005023542 0.003186281 0.001575745 -0.005742245 -0.001433019 0.000214160 0.002348346 -0.004975544 -0.000050435 0.007898873 0.000762478 -0.000153715 0.017507760 -0.003012415 -0.000389428 0.064969904 0.016332610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.764787173383 -879.764878425786 -0.000091252403 -879.764877446007 0.000000979779 -879.764878846011 -0.000001400003 -879.764913407101 -0.000034561091 -879.764912233435 0.000001173666 -879.764913756796 -0.000001523361 -879.764913893031 -0.000000136234 -879.764913957284 -0.000000064253 -879.764913958893 -0.000000001609 -879.764913959233 -0.000000000341 -879.764913959254 -0.000000000021 -879.764913959302 -0.000000000048 -879.764913959 13 8.755855217481e+02 -4.895589458234e+03 1.719334620309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 983040000 MDV= 697951941 LenX= 697951941 LenY= 697903976 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815967 -18.814598 -18.757111 -18.746304 -10.001434 -9.990846 -9.989806 -9.980659 -9.974602 -9.952027 -9.941861 -9.939943 -9.938194 -9.937625 -9.928790 -9.917851 -9.905547 -9.889555 -9.888126 -0.998861 -0.996988 -0.957064 -0.928187 -0.813156 -0.769108 -0.751611 -0.711908 -0.699417 -0.672911 -0.629522 -0.624034 -0.608453 -0.585304 -0.568143 -0.542904 -0.519668 -0.497309 -0.481673 -0.469557 -0.451476 -0.436395 -0.428883 -0.420000 -0.406665 -0.400414 -0.388776 -0.378900 -0.367782 -0.366838 -0.362004 -0.358501 -0.356429 -0.352734 -0.343872 -0.340281 -0.335366 -0.327785 -0.319837 -0.313782 -0.309288 -0.307214 -0.299839 -0.289374 -0.258093 -0.225082 -0.216749 -0.205960 -0.184192 -0.136068 -0.073659 -0.050038 -0.005598 0.016179 0.027404 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2.786146 2.864377 2.994649 2.911508 3.059305 2.913485 2.999393 2.943316 3.063676 3.088449 5.166765 5.110890 5.157008 5.427393 57.412836 57.409476 57.415070 57.406663 57.410551 57.407885 57.395585 57.392865 57.393819 57.392691 57.396338 57.398392 57.397557 57.389171 57.391942 105.845660 105.844266 105.841844 105.839827 8.755855217481D+02 PT2181.800S 2017-09-20T19:43:19.000+02:00 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 31 32 33 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.219380 -0.128307 -0.095770 -0.357206 0.249048 -0.110992 0.046691 0.099952 -0.755001 -0.760756 -0.731357 0.492172 -0.196685 0.097016 -0.177561 -0.454557 0.228540 -0.208380 -0.460387 0.236891 0.218877 0.262015 0.208819 0.256080 0.225780 0.222021 0.238787 0.234193 0.223787 0.280928 0.241488 0.231050 0.362204 0.00000 -9.99085 -9.98981 -9.98066 -9.97460 -9.95203 -9.94186 -9.93994 -9.93819 -9.93762 -9.92879 -9.91785 -9.90555 -9.88956 -9.88813 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0.08554 0.22309 -0.83102 -0.43305 0.59530 1.13798 -0.62550 -0.24564 0.06586 0.77345 -0.17649 -0.14692 0.04320 0.12512 0.09748 -0.17306 -0.28675 0.27724 0.06000 -0.49597 0.30582 0.08009 0.18581 0.02613 0.03275 0.02237 -0.06958 -0.16176 -0.45760 -0.02194 0.34934 -0.23831 -0.00494 -0.24567 0.07392 -0.04654 0.01003 -0.25530 0.22247 0.08033 0.04055 -0.00798 0.02133 -0.00272 0.04601 -0.02436 -0.02872 -0.01491 0.00282 0.02486 -0.00370 0.00122 -0.06566 -0.01194 -0.01641 0.01384 -0.00615 -0.00708 -0.00044 -0.00376 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85921 0.95341 0.91989 0.98815 1.14543 1.26565 0.21044 0.33572 0.44110 1.13256 0.85911 0.97871 0.86966 1.29243 1.10467 0.95718 0.39602 0.23785 0.34706 1.13259 0.85904 0.98615 0.86351 1.28589 1.14791 0.91265 0.34694 0.25246 0.32623 1.13235 0.85934 0.95673 0.89531 0.99984 1.15364 1.29109 0.19754 0.37836 0.50570 1.17437 0.81387 0.72395 0.53554 0.85333 0.84417 0.87586 0.01875 -0.00075 -0.05689 1.17458 0.81385 0.74971 0.59907 0.69419 0.86613 0.94329 0.01898 0.05281 0.16935 1.17429 0.81376 0.74144 0.45001 0.89412 0.91020 0.82192 -0.08659 -0.07152 0.29754 1.17444 0.81355 0.77259 0.39186 0.89970 0.85704 0.77832 -0.10995 0.14132 0.18347 1.17424 0.81428 0.72354 0.72057 0.90073 0.92203 0.88823 0.19067 0.22051 0.18574 1.17424 0.81424 0.72276 0.72552 0.91250 0.93712 0.85879 0.20694 0.24813 0.13938 1.17420 0.81433 0.72635 0.69473 0.89718 0.90844 0.92377 0.18237 0.18681 0.20531 1.17432 0.81374 0.75227 0.47422 0.89992 0.93456 0.78283 -0.25181 -0.22437 0.21751 1.17455 0.81365 0.77749 0.42678 0.90441 0.87503 0.71114 0.17103 0.12576 0.17938 1.17428 0.81378 0.74172 0.51902 0.89379 0.90567 0.82189 -0.09270 -0.15805 0.24151 1.17461 0.81362 0.78319 0.44433 0.90604 0.87291 0.68836 0.20844 0.07679 0.17763 1.17433 0.81402 0.74964 0.56245 0.93005 0.93336 0.76322 0.11786 0.15678 0.23535 1.17446 0.81380 0.77456 0.35655 0.89199 0.84558 0.78414 -0.05840 0.04070 0.18711 1.17442 0.81409 0.75773 0.53002 0.92330 0.94185 0.73586 -0.01055 0.10526 0.23020 1.17433 0.81410 0.74665 0.54994 0.93151 0.90141 0.79930 0.17106 0.06185 0.27023 0.51675 0.24736 0.51062 0.27458 0.50586 0.22746 0.51078 0.28441 0.50753 0.23304 0.51132 0.26868 0.51149 0.27409 0.50947 0.25059 0.50834 0.25607 0.50691 0.27195 0.51198 0.20405 0.51479 0.24509 0.51218 0.26152 0.48333 0.15511 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 31 32 33 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.251447 -0.175244 -0.113382 -0.369915 0.217802 -0.081949 0.054839 0.097650 -0.740535 -0.739616 -0.713500 0.426806 -0.159207 0.139078 -0.145931 -0.437045 0.189492 -0.202171 -0.420380 0.235887 0.214797 0.266684 0.204803 0.259432 0.220003 0.214415 0.239937 0.235590 0.221140 0.283978 0.240125 0.226304 0.361563 0.00000 1.52838653e-01 -2.90941996e+00 7.24329960e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3885 -7.3950 0.1841 7.4075 -76.1509 -127.9781 -110.4573 -6.7190 -2.0033 0.1156 28.7112 -23.1160 -5.5951 -6.7190 -2.0033 0.1156 135.2298 -82.2038 0.4352 10.1798 -39.1853 -3.5107 3.6519 8.7151 2.0951 0.4018 -3459.1559 -1977.5584 -301.8524 1.1839 -33.2358 -62.4959 2.8215 3.0588 2.8636 -1048.4285 -818.9536 -364.0543 -5.0726 -3.3147 23.2562 0 -879.764914 6.672E-9 3.088E-4 21.3460503,-17.1861964,-4.1598539,-4.9954266,-1.4894291,0.0859642 C01 [X(C15H14O4)] 0.1528387 -2.90942 0.072433 @ -0.000346346 -0.000137425 0.000142714 0.000034083 -0.000381881 -0.000675526 0.000144238 0.000113967 0.000467740 -0.000131933 -0.000012379 0.000015859 -0.000108904 0.000157255 -0.000096737 0.000191543 -0.000165436 -0.000106314 -0.000007669 -0.000182666 -0.000586025 0.000355004 0.000169741 -0.000078210 0.000036615 0.000024414 0.000024657 0.000058687 -0.000036708 0.000132195 -0.000137934 0.000008510 -0.000012734 0.000012916 0.000025694 0.000026075 0.000006738 0.000725475 0.002029942 0.000042400 -0.000388701 0.000371124 -0.000272831 0.000115404 -0.001585330 -0.000164932 -0.000014563 -0.000042635 0.000061669 0.000221030 -0.000012039 0.000095717 0.000029859 -0.000012049 0.000018731 -0.000143357 -0.000003157 -0.000016952 0.000037832 0.000075422 0.000028710 0.000014994 0.000010822 -0.000000562 0.000000203 0.000007608 -0.000083903 -0.000066862 -0.000002888 0.000003751 0.000047448 -0.000029149 0.000001559 -0.000023488 -0.000038922 -0.000051202 -0.000008135 -0.000011686 0.000037699 -0.000013102 -0.000027372 0.000028122 -0.000062026 0.000036937 0.000015843 0.000022171 0.000018031 0.000005465 -0.000024107 -0.000003777 0.000013940 -0.000026447 0.000014248 0.000046564 -0.000024473 -0.000006781 0.000083176 -0.000002240 -0.000042043 244.15809999999988 AuxInfo=1/0/N:11,9,10,18,16,19,6,12,17,14,7,15,13,8,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1OCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s5;s5;s6;s8;s2s7;s12;s3s13s14;s12;s4s14;s16;s17s18;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000176518 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:11,9,10,18,16,19,6,12,17,14,7,15,13,8,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1OCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s5;s5;s6;s8;s2s7;s12;s3s13s14;s12;s4s14;s16;s17s18;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28403.inp" -scrdir="/scratch/" chk=000176518-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 000176518 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002037 0.000310 0.058541 0.008957 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.803057e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.9043711744 218 512 218 68 68 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 33 33 33 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 0 0 0 244.15809999999988 AuxInfo=1/0/N:11,9,10,18,16,19,6,12,17,14,7,15,13,8,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1OCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s5;s5;s6;s8;s2s7;s12;s3s13s14;s12;s4s14;s16;s17s18;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722269 0.000000 5.512086 2.788096 0.000000 6.152251 5.274741 2.694938 0.000000 2.479746 3.120544 5.097772 6.759023 0.000000 1.537641 4.534983 6.045264 7.214175 1.576294 0.000000 2.320606 2.404055 3.697616 5.229435 1.532768 2.386850 0.000000 1.387890 3.635932 4.126343 4.908952 2.388574 2.332988 1.378273 0.000000 3.738059 3.261361 5.579871 7.565393 1.548136 2.567598 2.571792 3.611810 0.000000 3.391932 3.438664 5.613847 7.342294 1.554487 2.620533 2.512976 3.333470 2.541134 0.000000 2.473681 5.751602 7.389576 8.463048 2.670063 1.521760 3.724574 3.577945 3.556998 3.000143 0.000000 2.467081 4.249128 3.712494 3.720204 3.807350 3.730181 2.528979 1.460602 4.953794 4.615758 4.875078 0.000000 3.675439 1.272455 2.433096 4.483087 2.684361 3.812779 1.446561 2.457694 3.270566 3.294049 5.124539 2.979081 0.000000 3.752640 3.788335 2.435811 2.430898 4.444844 4.787756 2.939084 2.478450 5.399257 5.153609 6.039817 1.437455 2.641073 0.000000 4.256611 2.458979 1.259620 2.917120 4.053072 4.862898 2.569264 2.869603 4.739124 4.672161 6.197263 2.548619 1.572476 1.501657 0.000000 2.869214 5.657164 4.921493 4.227653 4.851419 4.367655 3.787980 2.492804 6.057438 5.626639 5.263059 1.411695 4.387464 2.492189 3.857182 0.000000 4.910903 5.015419 2.973377 1.390187 5.861914 6.097517 4.365129 3.771389 6.812821 6.522812 7.290644 2.444533 3.974643 1.427949 2.570607 2.837520 0.000000 4.281153 6.521233 5.189050 3.722343 6.165813 5.772602 4.965762 3.780644 7.331862 6.890473 6.663474 2.438733 5.281117 2.868178 4.369465 1.412175 2.456663 0.000000 5.116693 6.255465 4.392943 2.437271 6.585813 6.502249 5.194233 4.271522 7.653092 7.270951 7.549741 2.810989 5.115919 2.478475 3.870954 2.441047 1.423380 1.405040 0.000000 2.096079 4.906051 6.339919 7.500587 2.199319 1.108249 2.878610 2.816876 2.582359 3.511376 2.176861 4.100043 4.209906 5.126799 5.201993 4.679025 6.397652 6.044807 6.779284 0.000000 3.808674 3.624196 5.584650 7.448703 2.205642 2.788413 2.820963 3.668122 1.105264 3.515620 3.962563 4.895247 3.488801 5.337328 4.763146 5.939731 6.691659 7.169438 7.490156 2.373118 0.000000 4.528287 2.623639 5.204236 7.467618 2.183796 3.525349 2.849436 4.119295 1.102661 2.767933 4.511441 5.333558 3.048495 5.504078 4.567736 6.574648 6.896856 7.760235 7.897598 3.635209 1.785589 0.000000 4.280061 4.237324 6.662411 8.634797 2.197795 2.860797 3.525919 4.441095 1.106429 2.799205 3.405268 5.852674 4.320850 6.418129 5.811976 6.854939 7.836732 8.185701 8.611057 2.841640 1.793926 1.793637 0.000000 4.226443 2.814670 5.202562 7.198913 2.181420 3.558270 2.767360 3.847019 2.779811 1.103318 4.090962 4.984441 3.039031 5.222710 4.458861 6.144884 6.568468 7.306415 7.486568 4.341308 3.788141 2.549567 3.158441 0.000000 3.196172 3.931471 5.681567 7.087359 2.215252 2.856572 2.749344 3.194715 3.516767 1.104953 3.033151 4.306849 3.560266 4.929854 4.683020 5.169146 6.202606 6.385392 6.825405 3.910563 4.385010 3.793098 3.814193 1.787858 0.000000 4.007742 4.353754 6.680916 8.439240 2.207574 2.939962 3.486515 4.232653 2.781938 1.105477 2.849163 5.582444 4.329257 6.217171 5.752512 6.496726 7.590800 7.809974 8.284143 3.747333 3.813013 3.100408 2.583691 1.789530 1.793852 0.000000 2.759227 5.802836 7.406415 8.424977 2.940619 2.182941 3.884172 3.730964 4.072965 2.738139 1.101964 4.936381 5.195275 6.059130 6.228840 5.308766 7.272327 6.661755 7.523536 3.102544 4.669025 4.869134 3.969402 3.825581 2.434611 2.592654 0.000000 2.691245 6.642463 8.037255 8.837794 3.599350 2.169136 4.452381 4.010746 4.439964 4.069166 1.103409 5.138827 5.893321 6.437422 6.806067 5.246664 7.580306 6.607408 7.646593 2.492202 4.648364 5.456811 4.290996 5.160913 3.987967 3.943430 1.790772 0.000000 3.444715 6.043082 7.985931 9.298038 2.962442 2.161333 4.295606 4.421500 3.412082 3.173246 1.105316 5.800037 5.616695 6.874803 6.852965 6.292319 8.185174 7.701197 8.536660 2.535456 3.882926 4.358945 2.922875 4.190271 3.480767 2.670821 1.790299 1.787197 0.000000 2.508440 6.221051 5.857549 5.320328 4.841144 4.026282 4.081133 2.703207 6.079033 5.614466 4.690249 2.167152 4.969033 3.471718 4.715457 1.092821 3.930152 2.188666 3.438749 4.319267 5.969685 6.748143 6.738561 6.302440 5.127841 6.347763 4.773429 4.486737 5.752464 0.000000 4.935677 7.592448 6.265292 4.601697 7.028929 6.459566 5.929790 4.668099 8.220327 7.738722 7.203134 3.433725 6.343315 3.962658 5.463979 2.178833 3.445605 1.094515 2.166956 6.700060 8.035458 8.721147 9.017028 8.231679 7.174903 8.600580 7.194511 6.997915 8.269320 2.529940 0.000000 6.191230 7.184749 5.070452 2.669039 7.676970 7.593238 6.269022 5.369401 8.725853 8.335019 8.618890 3.908891 6.098939 3.466240 4.750543 3.436668 2.182522 2.173760 1.097910 7.851503 8.540392 8.938197 9.696162 8.514948 7.862495 9.356314 8.573110 8.678173 9.617893 4.349822 2.497281 0.000000 6.880692 6.265170 3.652056 0.992157 7.673358 8.034352 6.147918 5.710668 8.514438 8.252237 9.244983 4.415041 5.463698 3.265151 3.902582 4.662763 1.970733 3.868545 2.469292 8.307905 8.369960 8.447022 9.577963 8.139565 7.937267 9.346265 9.191130 9.550097 10.122426 5.740761 4.569469 2.266278 0.000000 C15H14O4 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 0 0 0 244.15809999999988 AuxInfo=1/0/N:11,9,10,18,16,19,6,12,17,14,7,15,13,8,5,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33OO1O1OCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s1s7;s5;s5;s6;s8;s2s7;s12;s3s13s14;s12;s4s14;s16;s17s18;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6613410 0.2931323 0.2136797 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= 10153 NPrTT= 52444 LenC2= 9168 LenP2D= 30348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.55D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.366975444363 -879.381182959249 -0.014207514885 -879.086136240476 0.295046718772 -879.396369438647 -0.310233198171 -879.696574105156 -0.300204666509 -879.736706848625 -0.040132743469 -879.759891970190 -0.023185121565 -879.763754676891 -0.003862706701 -879.764671756434 -0.000917079543 -879.764868433999 -0.000196677565 -879.764884901668 -0.000016467669 -879.764887833206 -0.000002931538 -879.764909583557 -0.000021750350 -879.764908225725 0.000001357832 -879.764909982376 -0.000001756651 -879.764909992231 -0.000000009855 -879.764910137078 -0.000000144847 -879.764910145135 -0.000000008057 -879.764910145580 -0.000000000446 -879.764910145612 -0.000000000031 -879.764910145622 -0.000000000010 -879.764910145603 0.000000000018 -879.764910146 22 8.755855347131e+02 -4.895589389597e+03 1.719334573564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185686. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 9.71D+02 1.73D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 4.66D+02 3.39D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.48D+00 7.84D-02. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 8.74D-04 1.78D-03. 75 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.08D-07 3.29D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 2.09D-11 3.25D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 4.72D-15 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.286 15.712 210.942 -2.590 1.654 93.718 440.234 61.420 604.400 -6.579 12.025 149.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2617.100S 2017-09-20T19:54:31.000+02:00 -18.81597 -18.81460 -18.75711 -18.74630 -10.00143 -9.99085 -9.98981 -9.98066 -9.97460 -9.95203 -9.94186 -9.93994 -9.93819 -9.93762 -9.92879 -9.91785 -9.90555 -9.88955 -9.88813 -0.99886 -0.99699 -0.95706 -0.92819 -0.81315 -0.76911 -0.75161 -0.71191 -0.69942 -0.67291 -0.62952 -0.62403 -0.60845 -0.58530 -0.56814 -0.54290 -0.51967 -0.49731 -0.48167 -0.46956 -0.45148 -0.43639 -0.42888 -0.42000 -0.40667 -0.40041 -0.38878 -0.37890 -0.36778 -0.36684 -0.36200 -0.35850 -0.35643 -0.35273 -0.34387 -0.34028 -0.33537 -0.32779 -0.31984 -0.31378 -0.30929 -0.30722 -0.29984 -0.28937 -0.25809 -0.22508 -0.21675 -0.20596 -0.18419 -0.13607 -0.07366 -0.05004 -0.00560 0.01618 0.02740 0.03711 0.06743 0.07522 0.09322 0.10248 0.10791 0.11140 0.11766 0.11935 0.13000 0.13935 0.13981 0.14500 0.15072 0.15892 0.16402 0.17137 0.17724 0.18296 0.18760 0.18987 0.19393 0.20191 0.21244 0.21864 0.22427 0.22995 0.23980 0.24614 0.25496 0.25695 0.26801 0.27187 0.28362 0.28587 0.29452 0.30663 0.31090 0.31778 0.31930 0.32657 0.33104 0.33800 0.34920 0.35492 0.35609 0.36183 0.36643 0.37479 0.37963 0.39912 0.40186 0.40521 0.41182 0.41666 0.43270 0.43979 0.44595 0.44934 0.46382 0.46817 0.47330 0.49333 0.50420 0.51453 0.52095 0.53480 0.54114 0.56109 0.57460 0.58490 0.59453 0.60156 0.61008 0.63663 0.65824 0.67637 0.69049 0.70733 0.71127 0.73486 0.75606 0.78662 0.80465 0.81876 0.83322 0.83802 0.84892 0.86356 0.88398 0.89714 0.90395 0.92365 0.94313 0.96149 0.97262 0.98737 1.01237 1.02952 1.04294 1.05504 1.07382 1.08597 1.08997 1.10246 1.11541 1.13051 1.14253 1.15007 1.15776 1.16351 1.17829 1.18590 1.20841 1.21092 1.23625 1.25770 1.30235 1.34978 1.41118 1.44353 1.68746 1.71070 1.72876 1.82409 22.26179 22.47291 22.50857 22.54336 22.57119 22.58630 22.59954 22.62063 22.63481 22.65389 22.66894 22.69326 22.71246 22.75402 22.79241 41.49774 41.53711 41.55719 41.58119 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 31 32 33 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.251437 -0.175241 -0.113384 -0.369912 0.217880 -0.081998 0.054854 0.097637 -0.740566 -0.739635 -0.713498 0.426758 -0.159233 0.139108 -0.145923 -0.437034 0.189493 -0.202168 -0.420375 0.235893 0.214799 0.266688 0.204804 0.259431 0.220006 0.214409 0.239938 0.235594 0.221140 0.283984 0.240125 0.226302 0.361562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.251437 -0.175241 -0.113384 -0.008350 0.217880 0.153895 0.054854 0.097637 -0.054275 -0.045790 -0.016825 0.426758 -0.159233 0.139108 -0.145923 -0.153050 0.189493 0.037957 -0.194073 0.00000 -1.09762563e-01 -2.91165890e+00 -5.88594160e-02 2.47285586e+02 1.57115510e+01 2.10941864e+02 -2.59017394e+00 1.65380026e+00 9.37183348e+01 -14.0517 -7.1264 -1.8487 0.0002 0.0003 0.0005 32.3416 53.7821 61.7451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1739 53.7331 61.7411 95.4414 143.5604 157.7038 194.7821 199.6403 212.4826 235.9176 239.2533 262.9187 265.3414 272.2073 294.4968 333.4831 355.4359 375.3884 401.8615 413.4007 424.8811 426.9320 431.6848 468.9079 527.0411 543.9975 555.5886 577.8681 590.6933 638.0213 692.8610 706.0943 713.5432 741.5396 782.5553 793.6475 836.6399 861.3855 871.2376 895.2106 896.7717 938.2713 955.5792 980.5868 993.8552 997.7351 1027.4254 1057.2900 1074.6214 1116.3308 1133.0755 1169.5290 1176.9869 1189.0466 1194.7035 1218.7799 1237.4145 1258.7619 1296.9473 1319.8827 1344.0579 1374.6660 1377.4656 1391.7034 1394.3434 1401.4009 1450.4656 1454.7298 1460.5299 1470.7067 1476.5275 1479.0552 1483.7642 1494.8843 1546.2949 1567.9739 1581.9630 1611.9990 1624.3085 2978.2937 2981.4323 2995.6863 3000.1587 3069.4289 3076.4926 3089.9692 3093.1835 3101.0415 3110.7169 3116.6892 3156.0634 3180.2661 3537.2015 5.2557 4.8792 5.6089 5.1800 3.9673 3.8286 2.9556 1.1496 1.2068 4.8972 3.5746 2.9924 2.6286 1.2657 2.9572 3.9882 11.3484 4.6974 3.5472 5.1782 1.8739 2.8462 4.0270 4.4535 4.0526 4.9922 4.1083 4.9092 5.0489 5.9018 6.4467 7.3590 2.6794 3.3575 4.3812 1.7981 6.0026 7.3202 4.7453 4.0570 1.4766 1.5847 2.1807 1.3498 2.8898 1.5329 1.6233 1.6698 2.1909 2.3258 2.2931 1.6756 1.6002 2.8895 2.4614 2.7254 2.3112 2.4516 1.6317 3.1714 1.6893 1.6987 1.7821 1.3656 3.2138 1.4703 2.7459 1.0474 1.0474 1.1028 1.7452 1.4554 1.0680 1.0617 10.7285 8.7557 6.9299 8.2294 10.1393 1.0366 1.0364 1.0601 1.0610 1.0999 1.0999 1.0981 1.1000 1.0986 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