Gaussian 09 GINC-KIMIK2028 CBGUSER 000081606 EM64L-G09RevD.01 13-Jun-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 200.14859999999993 0 1 AuxInfo=1/0/N:9,10,11,12,15,16,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,11.2,12.2/rA:34OOCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17855.inp" -scrdir="/scratch/" chk=000081606.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081606 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 3 33 4 34 5 6 13 7 8 14 9 17 18 10 19 20 11 21 22 12 23 24 10 25 26 27 28 12 29 30 31 32 15 16 16 1.4272 0.9728 1.4195 0.9729 1.5326 1.5397 1.4673 1.5273 1.5267 1.4711 1.5223 1.0977 1.0952 1.5294 1.0969 1.0962 1.5271 1.0958 1.0978 1.5271 1.098 1.0959 1.5183 1.0937 1.0963 1.0939 1.0968 1.5296 1.0961 1.0947 1.0948 1.0961 1.2005 1.2005 1.3722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 11 11 21 4 4 4 12 12 23 5 5 5 10 10 25 6 6 6 9 9 27 7 7 7 12 12 29 8 8 8 11 11 31 1 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 11 11 11 11 11 11 12 12 12 12 12 12 33 34 5 6 13 6 13 13 7 8 14 8 14 14 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 108.0172 108.0273 108.191 109.1835 109.5434 105.6375 111.5792 112.5479 110.8025 109.8882 109.6339 102.2449 112.2119 111.8771 103.8279 111.5733 113.0048 109.0923 111.038 108.2326 105.9936 111.1249 113.3209 109.4744 109.5569 107.341 104.9338 113.3202 110.2645 111.8428 109.7576 106.7448 104.9566 110.3239 113.4042 109.6727 111.8118 106.6921 102.7628 112.3447 110.5096 112.3558 110.4518 108.3656 104.6669 112.2199 109.7244 112.3948 109.9423 107.8712 106.1142 110.5261 111.2313 109.8692 111.7754 107.358 106.1228 111.2279 110.5314 111.763 109.8756 107.3537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 A67 A68 A69 A70 3 4 13 14 3 4 13 14 13 14 15 16 13 14 15 16 15 16 16 15 15 16 16 15 20 29 20 32 20 29 20 32 -1 -1 -1 -1 -2 -2 -2 -2 179.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9951 180.0126 180.0019 179.9966 180.0063 180.0014 179.9895 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 33 33 33 34 34 34 1 1 1 5 5 5 6 6 6 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 6 13 7 8 14 2 7 8 2 7 8 2 7 8 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 6 27 28 6 27 28 6 27 28 8 31 32 8 31 32 8 31 32 175.3088 60.8059 -62.858 170.0064 57.7526 -65.5986 57.3221 -179.1028 -64.8515 177.0965 -59.3285 54.9228 -64.3451 59.23 173.4813 -89.8406 152.8014 30.5669 26.9773 -90.3807 147.3848 149.587 32.2291 -90.0054 112.9726 -5.8787 -126.8442 -3.1714 -122.0227 117.0118 -125.16 115.9887 -4.9769 -154.9897 82.714 -36.8636 -37.9355 -160.2319 80.1906 82.0959 -40.2004 -159.778 155.6129 37.5443 -82.0641 37.9042 -80.1645 160.2271 -82.3607 159.5707 39.9623 -40.6039 -161.5851 77.2521 78.4679 -42.5134 -163.6762 -162.3319 76.6869 -44.4759 -21.9421 -144.1047 95.9868 97.9931 -24.1696 -144.0781 -144.5477 93.2896 -26.6189 23.7115 -95.3614 145.4806 146.9623 27.8894 -91.2686 -94.7575 146.1696 27.0116 -23.6345 -145.392 95.454 94.8744 -26.8831 -146.037 -146.985 91.2575 -27.8964 38.7322 160.7805 -79.0479 159.7058 -78.2459 41.9257 -79.1646 42.8837 163.0553 -0.0546 121.3602 -119.5731 119.4492 -119.1361 -0.0694 -121.4752 -0.0604 119.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7429 LenP2D= 24222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.86D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00022 0.00267 0.00362 0.00573 0.00720 0.01243 0.01949 0.02062 0.02136 0.02241 0.02392 0.02552 0.03333 0.03517 0.03794 0.03872 0.04151 0.04233 0.04317 0.04520 0.04808 0.04928 0.05005 0.05058 0.05325 0.05432 0.05463 0.05504 0.05566 0.05671 0.05863 0.06104 0.06275 0.06459 0.06630 0.06871 0.07042 0.07113 0.07214 0.07279 0.07302 0.07398 0.07739 0.08267 0.09022 0.09167 0.09362 0.09480 0.09652 0.09936 0.11233 0.11329 0.13266 0.13663 0.15976 0.16325 0.19143 0.19490 0.20650 0.21386 0.24474 0.27210 0.27363 0.27611 0.27945 0.28445 0.29100 0.29534 0.29811 0.30999 0.32538 0.33905 0.33939 0.33977 0.34037 0.34062 0.34111 0.34123 0.34131 0.34161 0.34167 0.34215 0.34259 0.34268 0.34341 0.34402 0.34926 0.35735 0.37230 0.42283 0.51212 0.52741 0.52821 1.04605 1.05319 RFO step: Lambda=-5.61019884D-08. 1 2 3 0.00209558 0.00000203 0.00000000 0.00000786 0.00000775 0.00000775 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 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.82580 1.87510 2.80335 1.87437 2.93362 2.96626 2.77642 2.93271 2.96060 2.78739 2.92033 2.08939 2.08257 2.95610 2.08803 2.08688 2.92268 2.08242 2.09047 2.94862 2.08982 2.08558 2.94143 2.08698 2.08601 2.08565 2.08943 2.96447 2.08824 2.08595 2.08717 2.08594 2.34828 2.34938 2.59100 1.88728 1.89445 1.81773 1.92462 1.91972 1.81563 1.99493 1.98217 1.87415 1.96361 1.92892 1.78785 1.96159 1.94303 1.79510 1.90500 1.92807 1.93885 1.99470 1.89905 1.85076 1.90899 1.92423 1.96285 1.94473 1.87265 1.81744 1.96214 1.85755 1.98649 1.94597 1.89023 1.84744 1.85297 1.96474 1.93723 1.96957 1.88889 1.81503 1.96366 1.90337 1.96682 1.92411 1.88973 1.84535 1.95744 1.91551 1.95168 1.92117 1.87315 1.83972 1.91752 1.95125 1.92079 1.96181 1.87320 1.85003 1.92776 1.94588 1.94275 1.93008 1.86863 3.15197 3.14056 3.14322 3.13873 3.15805 3.16308 3.12735 3.13710 -3.09461 1.24995 -0.94941 -3.00659 1.32253 -0.86139 1.65408 -2.52284 -0.53662 -2.60068 -0.49441 1.49181 -0.51078 1.59549 -2.70148 -1.34151 2.88173 0.79437 0.67520 -1.38474 2.81108 2.84649 0.78654 -1.30082 1.56275 -0.55789 -2.61307 -0.37724 -2.49789 1.73012 -2.55673 1.60581 -0.44937 -2.77988 1.34490 -0.72183 -0.70870 -2.86710 1.34936 1.37839 -0.78001 -2.84674 2.58005 0.51985 -1.54382 0.57306 -1.48714 2.73238 -1.52695 2.69604 0.63237 -0.71787 -2.85154 1.33468 1.31809 -0.81558 -2.91254 -2.80822 1.34130 -0.75567 -0.06204 -2.19341 2.00944 2.02365 -0.10771 -2.18805 -2.15608 1.99574 -0.08460 0.57738 -1.49152 2.71387 2.71990 0.65100 -1.42679 -1.41875 2.79553 0.71774 -0.22362 -2.33013 1.87770 1.77950 -0.32700 -2.40236 -2.37991 1.79677 -0.27859 0.48092 2.61597 -1.58680 2.61249 -1.53564 0.54477 -1.55722 0.57783 2.65825 -0.21534 1.88142 -2.32690 1.85137 -2.33505 -0.26019 -2.34503 -0.24826 1.82660 -0.00010 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00046 -0.00005 -0.00010 -0.00002 0.00018 0.00025 -0.00002 0.00027 -0.00025 -0.00006 -0.00001 -0.00003 0.00001 -0.00028 0.00001 0.00000 -0.00006 -0.00002 0.00002 0.00013 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00006 0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00018 0.00002 0.00008 0.00008 0.00022 -0.00007 -0.00008 -0.00022 -0.00003 0.00006 0.00006 -0.00009 -0.00022 0.00020 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00003 0.00003 0.00003 -0.00013 0.00020 -0.00005 -0.00008 0.00010 -0.00004 -0.00014 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-0.00047 -0.00040 -0.00049 -0.00048 -0.00056 -0.00005 -0.00003 -0.00001 0.00019 0.00030 -0.00001 0.00028 -0.00027 -0.00006 -0.00001 -0.00001 -0.00001 -0.00026 0.00002 -0.00001 -0.00009 -0.00003 0.00002 0.00016 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00008 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00025 -0.00002 0.00009 0.00013 0.00024 -0.00015 -0.00002 -0.00027 -0.00015 0.00002 0.00002 -0.00004 -0.00014 0.00027 0.00000 -0.00007 -0.00001 0.00004 -0.00001 0.00004 0.00003 0.00002 -0.00020 0.00024 -0.00001 -0.00009 0.00006 -0.00013 -0.00014 0.00016 0.00002 0.00001 -0.00001 0.00015 0.00015 -0.00013 -0.00023 0.00008 -0.00006 0.00016 -0.00007 -0.00003 0.00001 -0.00002 0.00007 0.00022 0.00001 -0.00005 -0.00015 -0.00011 0.00014 0.00011 -0.00008 -0.00004 -0.00004 -0.00007 -0.00003 -0.00007 -0.00016 0.00016 0.00004 0.00005 -0.00036 0.00000 -0.00020 0.00031 -0.00001 -0.00031 0.00028 0.00016 -0.00218 -0.00211 -0.00203 -0.00017 -0.00004 -0.00043 -0.00272 -0.00331 -0.00298 -0.00207 -0.00266 -0.00233 -0.00270 -0.00329 -0.00296 -0.00011 -0.00012 -0.00012 0.00001 0.00000 -0.00001 -0.00045 -0.00046 -0.00046 0.00018 -0.00013 0.00008 0.00010 -0.00022 0.00000 0.00040 0.00008 0.00030 0.00020 0.00003 0.00019 0.00014 -0.00002 0.00013 0.00036 0.00020 0.00036 0.00020 0.00028 0.00000 0.00038 0.00046 0.00019 0.00045 0.00052 0.00025 -0.00016 -0.00018 -0.00020 -0.00022 -0.00024 -0.00026 -0.00014 -0.00016 -0.00019 -0.00017 -0.00029 -0.00030 0.00001 -0.00011 -0.00012 0.00006 -0.00006 -0.00007 -0.00063 -0.00071 -0.00064 -0.00066 -0.00074 -0.00067 -0.00050 -0.00058 -0.00052 -0.00080 -0.00094 -0.00086 -0.00069 -0.00083 -0.00074 -0.00084 -0.00098 -0.00090 0.00022 0.00050 0.00024 0.00036 0.00064 0.00038 0.00032 0.00061 0.00035 0.00083 0.00082 0.00102 0.00101 0.00100 0.00120 0.00087 0.00086 0.00106 2.82523 1.87506 2.80333 1.87436 2.93382 2.96656 2.77641 2.93298 2.96033 2.78733 2.92032 2.08938 2.08256 2.95584 2.08805 2.08687 2.92260 2.08239 2.09049 2.94877 2.08980 2.08556 2.94141 2.08696 2.08603 2.08564 2.08946 2.96439 2.08825 2.08593 2.08716 2.08594 2.34825 2.34936 2.59102 1.88753 1.89443 1.81782 1.92475 1.91996 1.81547 1.99491 1.98191 1.87400 1.96363 1.92893 1.78780 1.96145 1.94330 1.79510 1.90493 1.92806 1.93888 1.99468 1.89910 1.85079 1.90901 1.92403 1.96309 1.94472 1.87256 1.81750 1.96201 1.85741 1.98665 1.94600 1.89024 1.84743 1.85312 1.96489 1.93710 1.96934 1.88897 1.81497 1.96382 1.90330 1.96680 1.92412 1.88971 1.84543 1.95766 1.91552 1.95164 1.92102 1.87304 1.83986 1.91763 1.95116 1.92075 1.96177 1.87313 1.85000 1.92770 1.94572 1.94291 1.93012 1.86868 3.15161 3.14055 3.14303 3.13904 3.15804 3.16277 3.12763 3.13725 -3.09679 1.24784 -0.95144 -3.00676 1.32248 -0.86182 1.65136 -2.52615 -0.53960 -2.60274 -0.49707 1.48948 -0.51348 1.59220 -2.70444 -1.34162 2.88161 0.79424 0.67521 -1.38474 2.81107 2.84604 0.78609 -1.30128 1.56294 -0.55803 -2.61299 -0.37714 -2.49810 1.73012 -2.55632 1.60590 -0.44906 -2.77969 1.34494 -0.72164 -0.70856 -2.86712 1.34949 1.37876 -0.77981 -2.84638 2.58024 0.52013 -1.54381 0.57344 -1.48667 2.73257 -1.52651 2.69656 0.63262 -0.71803 -2.85171 1.33448 1.31787 -0.81581 -2.91281 -2.80836 1.34114 -0.75585 -0.06221 -2.19370 2.00914 2.02366 -0.10782 -2.18817 -2.15602 1.99568 -0.08467 0.57675 -1.49223 2.71323 2.71925 0.65027 -1.42746 -1.41926 2.79494 0.71722 -0.22442 -2.33107 1.87684 1.77881 -0.32783 -2.40311 -2.38075 1.79579 -0.27949 0.48113 2.61647 -1.58656 2.61284 -1.53500 0.54515 -1.55690 0.57844 2.65859 -0.21451 1.88224 -2.32588 1.85239 -2.33404 -0.25899 -2.34416 -0.24740 1.82765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000010 0.007360 0.002096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.583430e-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 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 3 33 4 34 5 6 13 7 8 14 9 17 18 10 19 20 11 21 22 12 23 24 10 25 26 27 28 12 29 30 31 32 15 16 16 1.4953 0.9923 1.4835 0.9919 1.5524 1.5697 1.4692 1.5519 1.5667 1.475 1.5454 1.1057 1.102 1.5643 1.1049 1.1043 1.5466 1.102 1.1062 1.5603 1.1059 1.1036 1.5565 1.1044 1.1039 1.1037 1.1057 1.5687 1.105 1.1038 1.1045 1.1038 1.2427 1.2432 1.3711 -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 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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 11 11 21 4 4 4 12 12 23 5 5 5 10 10 25 6 6 6 9 9 27 7 7 7 12 12 29 8 8 8 11 11 31 1 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 11 11 11 11 11 11 12 12 12 12 12 12 33 34 5 6 13 6 13 13 7 8 14 8 14 14 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 108.1335 108.5442 104.1483 110.2724 109.9917 104.0277 114.3013 113.5702 107.3807 112.5065 110.5188 102.4362 112.3911 111.3275 102.8517 109.1483 110.4703 111.0877 114.2876 108.8078 106.0405 109.3773 110.25 112.4631 111.4248 107.2952 104.1319 112.4223 106.4298 113.8173 111.4961 108.3023 105.8502 106.1672 112.5715 110.9953 112.848 108.2256 103.9936 112.5094 109.055 112.6908 110.2432 108.2737 105.7308 112.1531 109.7506 111.8232 110.0749 107.3235 105.4083 109.866 111.7983 110.0532 112.4034 107.3264 105.999 110.4527 111.4906 111.3112 110.5852 107.0645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 A66 A67 A68 A69 3 4 13 14 3 4 13 13 14 15 16 13 14 15 15 16 16 15 15 16 16 20 29 20 32 20 29 20 -1 -1 -1 -1 -2 -2 -2 180.5946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9406 180.0935 179.836 180.9428 181.2312 179.1838 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 33 33 33 34 34 34 1 1 1 5 5 5 6 6 6 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 2 7 7 7 14 14 14 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 29 29 29 30 30 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 6 13 7 8 14 2 7 8 2 7 8 2 7 8 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 6 27 28 6 27 28 6 27 28 8 31 32 8 31 32 8 31 -177.308 71.617 -54.3973 -172.2652 75.7752 -49.3541 94.7718 -144.548 -30.7462 -149.0078 -28.3276 85.4742 -29.2655 91.4147 -154.7835 -76.8631 165.1108 45.5138 38.6861 -79.34 161.063 163.0917 45.0656 -74.5314 89.5392 -31.9649 -149.718 -21.6142 -143.1183 99.1287 -146.4896 92.0063 -25.7468 -159.2755 77.0573 -41.3576 -40.6054 -164.2727 77.3125 78.9761 -44.6912 -163.1061 147.8258 29.7852 -88.4542 32.834 -85.2066 156.554 -87.488 154.4714 36.2321 -41.131 -163.381 76.4716 75.5209 -46.7291 -166.8765 -160.8991 76.8509 -43.2964 -3.5548 -125.673 115.1324 115.9468 -6.1715 -125.3661 -123.5343 114.3475 -4.8471 33.0815 -85.458 155.4934 155.839 37.2996 -81.749 -81.2887 160.1719 41.1233 -12.8128 -133.5064 107.5841 101.9579 -18.7357 -137.6452 -136.3588 102.9476 -15.962 27.5545 149.8841 -90.917 149.6846 -87.9858 31.2131 -89.2223 33.1073 152.3062 -12.3381 107.7976 -133.3217 106.076 -133.7883 -14.9076 -134.3601 -14.2244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13229 0.85943 0.94393 0.91537 1.30122 0.98248 1.18107 0.50338 0.19427 0.41342 1.13228 0.85945 0.94332 0.91466 1.30744 0.98843 1.17211 0.50023 0.22662 0.37341 1.17437 0.81380 0.74478 0.54773 0.86595 0.85509 0.83861 -0.02212 -0.00766 -0.03624 1.17437 0.81384 0.74667 0.49591 0.86016 0.78205 0.91931 0.04978 -0.05565 0.03076 1.17425 0.81412 0.72862 0.63254 0.88184 0.86495 0.93839 0.11895 0.10718 0.25638 1.17426 0.81410 0.72631 0.64503 0.89618 0.90480 0.88391 0.15302 0.18436 0.16815 1.17425 0.81413 0.72682 0.63309 0.92833 0.85810 0.89936 0.24289 0.07170 0.16676 1.17426 0.81412 0.72719 0.63106 0.91509 0.88188 0.88827 0.21473 0.13147 0.16100 1.17425 0.81422 0.72715 0.59884 0.88911 0.92554 0.86988 0.11901 0.25133 0.07974 1.17426 0.81424 0.72734 0.59176 0.90684 0.87741 0.89619 0.20850 0.13237 0.11693 1.17424 0.81426 0.72501 0.59490 0.93449 0.89168 0.85687 0.25186 0.13695 0.07166 1.17424 0.81425 0.72494 0.59758 0.93495 0.86465 0.88336 0.24541 0.09978 0.11219 1.17448 0.81353 0.75482 0.29148 0.97722 0.79212 0.80082 -0.10710 0.22793 0.20794 1.17448 0.81357 0.75263 0.31062 0.97112 0.80252 0.79652 -0.11271 0.22148 0.17684 1.17432 0.81377 0.74435 0.26216 0.96719 0.83482 0.84152 0.08913 0.17555 0.19143 1.17433 0.81375 0.74545 0.25754 0.96749 0.82559 0.84658 0.08889 0.18493 0.20574 0.51527 0.25734 0.51409 0.22994 0.51572 0.25761 0.51710 0.24640 0.51713 0.23971 0.51412 0.24943 0.51472 0.24812 0.51821 0.24778 0.51981 0.24869 0.51758 0.25334 0.51985 0.25014 0.51925 0.26042 0.51968 0.24312 0.51993 0.25796 0.51992 0.25780 0.51955 0.24295 0.49726 0.16781 0.49734 0.16370 0.2730 0.6405 0.0582 0.6986 -87.0578 -89.8552 -98.7030 -4.3185 12.2850 3.2670 4.8142 2.0168 -6.8310 -4.3185 12.2850 3.2670 -8.3454 -32.7034 3.6359 15.0526 16.7147 1.0115 -10.6971 1.5276 -12.7983 -23.0289 -7659.3727 -679.5744 -539.4781 -102.6667 164.1743 -1.2245 34.0323 -16.6682 -4.9061 -1373.7189 -1433.0622 -219.3122 37.2972 17.9723 9.7579 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 0 200.14859999999993 AuxInfo=1/0/N:9,10,11,12,15,16,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,11.2,12.2/rA:34OOCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.095409 0.000000 1.495348 7.466879 0.000000 7.428205 1.483470 6.800745 0.000000 2.404345 8.420895 1.552405 7.574082 0.000000 2.515254 8.014966 1.569680 7.582506 2.460724 0.000000 8.344501 2.446340 7.537871 1.551921 8.070977 8.302983 0.000000 7.872428 2.536625 7.488722 1.566682 8.219720 8.475294 2.431080 0.000000 2.914536 9.723590 2.421853 8.983224 1.545373 2.487997 9.506757 9.683058 0.000000 3.247227 9.430022 2.503576 8.907711 2.444241 1.564300 9.488549 9.788633 1.556536 0.000000 8.352546 3.722260 7.643079 2.443879 7.963301 8.635854 1.546618 2.498975 9.473402 9.706126 0.000000 8.252157 3.764423 7.809279 2.494892 8.261465 8.931213 2.478351 1.560340 9.788445 10.089285 1.568730 0.000000 2.428353 6.027089 1.469218 5.331733 2.538866 2.543003 6.099280 6.060386 3.765294 3.762288 6.266338 6.434027 0.000000 5.992286 2.431120 5.326054 1.475025 6.132558 6.134535 2.515578 2.512196 7.523585 7.454003 3.087766 3.218320 3.856933 0.000000 3.507511 4.822563 2.711774 4.089158 3.641966 3.639804 4.902188 4.866143 4.961864 4.924532 5.146216 5.308086 1.242657 2.614330 0.000000 4.793146 3.528157 4.082846 2.718124 4.933077 4.932323 3.612432 3.587032 6.300515 6.242433 3.987970 4.139600 2.613726 1.243240 1.371097 0.000000 3.364787 8.134880 2.181393 7.263475 1.105659 2.844501 7.570424 8.028448 2.200045 2.818985 7.479296 7.974393 2.693931 5.871359 3.580118 4.741528 0.000000 2.525008 8.618907 2.195698 7.637234 1.102047 3.425488 8.132100 8.086836 2.236893 3.434866 7.827802 8.001544 2.930116 6.240352 3.892419 5.092640 1.795176 0.000000 2.568528 8.185443 2.199020 7.890218 3.348776 1.104939 8.770181 8.737055 3.229075 2.233556 9.184871 9.349464 3.060671 6.471382 4.069617 5.303234 3.889270 4.179216 0.000000 3.413518 7.442649 2.209839 7.108557 3.042605 1.104329 7.738812 8.163117 3.273212 2.220049 8.215132 8.652898 2.611908 5.714664 3.447969 4.590435 3.041120 4.057408 1.779314 0.000000 8.227149 2.868806 7.255324 2.219779 7.724094 7.879194 1.101971 3.422424 9.099480 8.996195 2.232231 3.447630 5.867388 2.710011 4.741757 3.584419 7.113395 7.901263 8.416740 7.214209 0.000000 9.356960 2.490322 8.571303 2.145542 9.154273 9.280394 1.106229 2.757370 10.575636 10.501121 2.206730 2.913116 7.121702 3.412317 5.907837 4.583215 8.652651 9.229590 9.699541 8.676096 1.789891 0.000000 8.848163 2.538756 8.482872 2.154604 9.275035 9.398964 2.834567 1.105888 10.719128 10.756503 3.113226 2.212274 7.046273 3.385733 5.838593 4.529510 9.080473 9.170084 9.603509 9.043126 3.877134 2.715627 0.000000 7.273154 3.063591 7.081272 2.236038 7.898053 8.131267 3.401847 1.103642 9.329853 9.472591 3.374989 2.233830 5.714625 2.655565 4.598534 3.470986 7.854434 7.708543 8.300154 7.942018 4.290931 3.825500 1.790101 0.000000 3.966540 10.477289 3.412196 9.678527 2.216888 3.427269 10.061931 10.396118 1.104382 2.229059 9.957436 10.375042 4.636077 8.246757 5.768115 7.056701 2.502026 2.728943 4.230028 4.044710 9.595494 11.140737 11.450397 10.108768 0.000000 2.662592 10.228277 2.776296 9.484098 2.172688 2.979819 10.124835 10.058266 1.103871 2.197807 10.040368 10.201447 4.202213 8.018187 5.426467 6.783862 3.091253 2.477333 3.409152 3.958845 9.810676 11.193470 11.091924 9.594689 1.789609 0.000000 3.688109 10.237687 3.308716 9.794337 3.381460 2.228720 10.455421 10.658028 2.217692 1.103678 10.714261 11.035760 4.626645 8.339970 5.801847 7.125851 3.886124 4.258965 2.405178 2.941258 9.980586 11.449642 11.602764 10.282157 2.782132 2.421029 0.000000 4.216436 9.577266 3.212007 9.080262 2.951580 2.199667 9.511355 10.080719 2.197002 1.105680 9.781070 10.328194 4.237403 7.669515 5.280978 6.512299 2.916810 4.000969 2.987610 2.342996 8.905706 10.506452 11.036565 9.879128 2.426140 3.070666 1.779712 0.000000 7.634126 4.282636 6.868796 2.896912 7.042756 7.907469 2.185115 3.137361 8.555785 8.874039 1.105048 2.207005 5.565656 2.998840 4.549557 3.587711 6.517492 6.883058 8.541880 7.528359 2.456190 3.093445 3.965981 3.786071 8.981542 9.147146 9.908973 8.931100 0.000000 9.355159 4.513657 8.606323 3.402429 8.816390 9.590067 2.208710 3.359393 10.322663 10.593710 1.103837 2.235911 7.262251 4.161328 6.175675 5.053002 8.262214 8.657827 10.188267 9.140751 2.745447 2.469618 3.739408 4.295171 10.732121 10.924920 11.626780 10.606548 1.779363 0.000000 9.288124 4.391512 8.892419 3.335641 9.321000 10.031025 3.144722 2.204303 10.853808 11.185552 2.222654 1.104483 7.527140 4.259972 6.405747 5.228544 9.034226 9.015988 10.436284 9.755869 4.167092 3.236887 2.366561 2.866481 11.424508 11.248069 12.131366 11.425183 3.022020 2.404278 0.000000 7.678593 4.531230 7.349434 3.160104 7.705673 8.600903 3.318361 2.216997 9.241037 9.687116 2.212924 1.103833 6.064179 3.439980 5.051994 4.080513 7.495614 7.322955 9.037913 8.447574 4.144503 3.932567 3.043408 2.410050 9.812503 9.583419 10.626436 9.995203 2.351162 2.880212 1.775909 0.000000 0.992263 7.705758 2.035742 7.174836 3.280131 2.773956 8.234809 7.602374 3.772966 3.800688 8.359733 8.157670 2.568935 5.781003 3.458349 4.636974 4.139251 3.457006 2.481410 3.557626 8.176520 9.191135 8.512265 6.937538 4.858096 3.518966 4.125735 4.761683 7.749839 9.407699 9.180901 7.649399 0.000000 7.667167 0.991875 7.164003 2.029883 8.256388 7.674178 3.310131 2.839661 9.500497 9.153616 4.446167 4.259518 5.769141 2.542417 4.621357 3.439455 8.089047 8.469821 7.720803 7.164271 3.710466 3.454108 2.877310 3.009669 10.328874 9.927831 9.888937 9.386962 4.909136 5.327125 4.924538 4.879048 7.176763 0.000000 1.3090657 0.1551077 0.1513065 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7355 LenP2D= 23834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.03D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.293688657483 -693.393963885842 -0.100275228359 -693.649647582039 -0.255683696196 -693.657638994930 -0.007991412891 -693.662136857409 -0.004497862480 -693.663662308478 -0.001525451069 -693.663901479106 -0.000239170628 -693.663905925560 -0.000004446454 -693.663910311779 -0.000004386219 -693.664126246082 -0.000215934303 -693.664126501370 -0.000000255288 -693.664126492419 0.000000008951 -693.664126516183 -0.000000023764 -693.664126517534 -0.000000001352 -693.664126517722 -0.000000000188 -693.664126517727 -0.000000000004 -693.664126517729 -0.000000000002 -693.664126518 17 6.913482612176e+02 -3.628638005674e+03 1.237518057015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07391946e-01 2.51979432e-01 2.28922363e-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 34 8 8 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 1 1 1 1 0.015688661 -0.004919750 -0.033168785 -0.014393348 -0.025418091 0.025717965 -0.020760893 0.007756144 0.010110973 0.005448598 0.008747466 -0.006216389 0.007017078 0.010490697 -0.008620395 0.000850300 -0.001057868 0.021388564 -0.001309390 0.003185720 0.017153872 -0.002676537 0.006493064 -0.018802184 0.008317332 0.005640063 -0.001479544 0.007798333 0.002352125 0.010491846 0.002083666 0.011445801 0.008065884 -0.000307376 0.008361837 -0.015101614 0.069496939 0.003189465 -0.003696996 -0.072254629 0.002675333 0.005077367 -0.075215901 -0.003288111 0.005475305 0.075850000 0.002483277 -0.005958229 -0.005528031 0.000360023 0.001532590 -0.005540872 -0.003189406 -0.005589447 0.000479618 -0.005811066 -0.004276731 -0.005217873 -0.003064474 0.001802575 0.003185908 -0.002220132 0.003626951 -0.003679544 -0.007496368 -0.001598786 -0.003879073 -0.005244409 0.005742569 0.003978650 -0.003216449 -0.004383154 0.003506704 0.006425599 -0.001163635 0.003729540 -0.002824539 -0.003750938 0.005384550 -0.000928080 0.004756261 -0.001662949 0.004979982 0.003960212 0.003652218 0.003770853 0.001842251 -0.003508008 0.003905183 0.003091031 -0.004016718 0.002547884 -0.004111879 0.003100529 0.002639639 -0.004009391 -0.003203513 -0.016107794 0.001814899 0.003586029 -0.012663621 -0.009723017 0.075850000 0.016771310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.686733505211 -693.686752794815 -0.000019289604 -693.686752070171 0.000000724645 -693.686752946973 -0.000000876802 -693.686752991389 -0.000000044416 -693.686752998107 -0.000000006718 -693.686752998518 -0.000000000410 -693.686752998510 0.000000000008 -693.686752999 8 6.900204092919e+02 -3.588870726755e+03 1.218470462399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.764091 -18.763471 -9.983551 -9.982900 -9.931773 -9.931089 -9.922717 -9.922413 -9.901958 -9.898304 -9.896892 -9.895514 -9.895093 -9.894989 -9.893088 -9.889882 -0.932384 -0.931120 -0.764674 -0.760865 -0.724304 -0.688459 -0.653102 -0.647840 -0.646034 -0.631593 -0.569085 -0.533575 -0.517119 -0.514917 -0.512178 -0.483432 -0.473380 -0.440696 -0.439582 -0.410446 -0.405020 -0.384418 -0.380888 -0.352344 -0.348569 -0.343302 -0.334295 -0.321415 -0.315904 -0.307346 -0.303391 -0.302159 -0.298382 -0.297894 -0.296817 -0.292069 -0.281927 -0.280700 -0.276586 -0.234239 -0.225860 -0.212844 -0.210126 -0.059628 -0.052700 0.038966 0.047646 0.065641 0.078398 0.086392 0.090335 0.099336 0.106988 0.109991 0.114894 0.122505 0.122664 0.126279 0.129646 0.142365 0.145829 0.152148 0.155661 0.159604 0.165577 0.172868 0.175564 0.179482 0.187192 0.194033 0.197091 0.202785 0.206711 0.219611 0.235495 0.238517 0.240063 0.247012 0.256879 0.262630 0.271232 0.278150 0.283749 0.287140 0.287805 0.291720 0.305300 0.308649 0.311779 0.322643 0.340490 0.347914 0.360115 0.364710 0.369102 0.373086 0.383563 0.385455 0.399010 0.411563 0.420905 0.429104 0.433796 0.438582 0.439918 0.447396 0.462879 0.467366 0.481509 0.501044 0.523437 0.532903 0.536559 0.545793 0.558734 0.600369 0.604170 0.611362 0.651683 0.665837 0.699130 0.711944 0.743913 0.755571 0.785583 0.833068 0.837284 0.867360 0.874102 0.891232 0.900455 0.916678 0.930452 0.940388 0.957603 0.971771 0.981121 0.986303 1.007234 1.016418 1.024566 1.032681 1.041384 1.075896 1.101646 1.107223 1.118259 1.121439 1.139416 1.158042 1.161818 1.167403 1.204457 1.232542 1.244589 1.259737 1.292064 1.329628 1.374329 1.403635 1.459331 1.471131 1.715529 1.738431 22.311731 22.511748 22.528320 22.556024 22.605831 22.613651 22.614919 22.643177 22.657640 22.668672 22.676867 22.679042 22.847376 22.901165 41.537488 41.547918 29.117618 29.117825 15.960239 15.960559 15.950231 15.951397 15.952194 15.951915 15.956846 15.956761 15.956412 15.956496 15.958649 15.958821 15.958409 15.957955 2.492987 2.475095 1.478561 1.501899 1.744611 1.731163 1.614135 1.403554 1.410288 1.677213 1.574618 1.532189 1.455148 1.342139 1.492208 1.510102 1.570315 1.080788 1.073121 1.030405 1.108909 1.169890 1.046549 1.358439 1.297857 1.260238 1.469602 1.259086 1.249636 1.300124 1.304726 1.297221 1.266493 1.275492 1.342519 1.783555 1.774365 1.191213 1.164510 1.926006 2.242571 1.424916 1.683420 1.567561 1.590656 1.438579 1.395250 1.367442 1.653583 1.221327 1.058729 1.203690 1.181871 1.275198 1.320136 1.218813 1.397629 1.514058 1.364620 1.764013 1.236792 1.429375 1.270424 1.027800 1.641294 1.459392 1.539779 1.605069 1.375816 1.449824 1.519535 1.835291 1.377814 1.318912 1.362996 1.406303 1.324077 1.318359 1.191661 1.341299 1.353353 1.587022 1.385605 1.427140 1.190253 1.284440 1.710482 1.521747 1.527688 1.277551 1.558898 1.650522 1.506476 1.444827 1.793479 1.389242 2.008640 1.300915 1.895971 1.826793 2.692055 2.123370 2.279424 2.671214 2.702606 2.172340 1.858060 2.009866 1.959124 2.004878 1.879252 1.928701 1.979078 1.922510 1.469125 1.837848 1.880546 1.859257 1.955082 2.257123 2.104726 2.049280 2.256241 2.908148 2.225043 2.579853 2.421788 2.729220 2.952356 2.780903 3.009796 3.000202 3.056711 3.017043 3.042181 2.998033 3.146304 2.804315 3.039825 3.026419 2.863707 2.681047 2.737000 2.905859 3.202091 2.838206 3.111543 2.676240 2.677572 2.592886 2.801464 2.715866 2.679520 3.125319 2.785976 2.895319 3.017624 3.041791 3.598161 3.257612 2.848516 2.834229 5.131551 5.099638 57.378194 57.410100 57.413649 57.390344 57.410481 57.409737 57.409200 57.391093 57.373960 57.373133 57.374010 57.372782 57.438012 57.448717 105.846554 105.845156 6.900204092919D+02 PT3995.400S 2017-06-13T07:41:31.000+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 34 O O 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 H H H H -0.426860 -0.417965 0.225677 0.182791 -0.517237 -0.550121 -0.515423 -0.539072 -0.449061 -0.445847 -0.451930 -0.451353 0.066763 0.092932 -0.094232 -0.110285 0.227388 0.255974 0.226661 0.236498 0.243157 0.236442 0.237165 0.234012 0.231499 0.229084 0.230016 0.220336 0.237201 0.222104 0.222281 0.237505 0.334931 0.338969 0.00000 -9.93109 -9.92272 -9.92241 -9.90196 -9.89830 -9.89689 -9.89551 -9.89509 -9.89499 -9.89309 -9.88988 -0.93238 -0.93112 -0.76467 -0.76087 -0.72430 -0.68846 -0.65310 -0.64784 -0.64603 -0.63159 -0.56909 -0.53358 -0.51712 -0.51492 -0.51218 -0.48343 -0.47338 -0.44070 -0.43958 -0.41045 -0.40502 -0.38442 -0.38089 -0.35234 -0.34857 -0.34330 -0.33429 -0.32141 -0.31590 -0.30735 -0.30339 -0.30216 -0.29838 -0.29789 -0.29682 -0.29207 -0.28193 -0.28070 -0.27659 -0.23424 -0.22586 -0.21284 -0.21013 -0.05963 -0.05270 0.03897 0.04765 0.06564 0.07840 0.08639 0.09034 0.09934 0.10699 0.10999 0.11489 0.12250 0.12266 0.12628 0.12965 0.14236 0.14583 0.15215 0.15566 0.15960 0.16558 0.17287 0.17556 0.17948 0.18719 0.19403 0.19709 0.20278 0.20671 0.21961 0.23550 0.23852 0.24006 0.24701 0.25688 0.26263 0.27123 0.27815 0.28375 0.28714 0.28780 0.29172 0.30530 0.30865 0.31178 0.32264 0.34049 0.34791 0.36012 0.36471 0.36910 0.37309 0.38356 0.38545 0.39901 0.41156 0.42091 0.42910 0.43380 0.43858 0.43992 0.44740 0.46288 0.46737 0.48151 0.50104 0.52344 0.53290 0.53656 0.54579 0.55873 0.60037 0.60417 0.61136 0.65168 0.66584 0.69913 0.71194 0.74391 0.75557 0.78558 0.83307 0.83728 0.86736 0.87410 0.89123 0.90046 0.91668 0.93045 0.94039 0.95760 0.97177 0.98112 0.98630 1.00723 1.01642 1.02457 1.03268 1.04138 1.07590 1.10165 1.10722 1.11826 1.12144 1.13942 1.15804 1.16182 1.16740 1.20446 1.23254 1.24459 1.25974 1.29206 1.32963 1.37433 1.40364 1.45933 1.47113 1.71553 1.73843 22.31173 22.51175 22.52832 22.55602 22.60583 22.61365 22.61492 22.64318 22.65764 22.66867 22.67687 22.67904 22.84738 22.90117 41.53749 41.54792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85936 0.94884 0.93139 1.27895 1.06149 1.08008 0.49890 0.27769 0.37415 1.13239 0.85936 0.94918 0.92618 1.24863 0.95554 1.22062 0.47323 0.21818 0.45416 1.17449 0.81379 0.74103 0.59088 0.85768 0.88863 0.76280 -0.02738 0.06790 -0.04056 1.17450 0.81383 0.74229 0.54458 0.84800 0.78441 0.87647 0.06253 -0.00185 0.01283 1.17432 0.81414 0.72954 0.63512 0.86519 0.85068 0.94017 0.09652 0.10695 0.26250 1.17433 0.81413 0.72643 0.64928 0.86385 0.89956 0.88462 0.12373 0.17848 0.19360 1.17431 0.81415 0.72763 0.64038 0.91638 0.84339 0.89764 0.21748 0.08005 0.16688 1.17433 0.81414 0.72612 0.64784 0.90802 0.87987 0.86245 0.22496 0.13711 0.12559 1.17430 0.81424 0.72587 0.62376 0.86471 0.89206 0.89816 0.12223 0.18748 0.14744 1.17432 0.81428 0.72539 0.61477 0.88025 0.86905 0.89905 0.14855 0.13099 0.15582 1.17431 0.81428 0.72363 0.62255 0.92795 0.88916 0.83515 0.24169 0.15191 0.07253 1.17432 0.81429 0.72423 0.61886 0.92582 0.83894 0.88321 0.20758 0.08753 0.14094 1.17450 0.81364 0.75555 0.32544 0.95790 0.78066 0.79846 -0.12911 0.20769 0.22289 1.17452 0.81367 0.75481 0.35086 0.95307 0.79648 0.78181 -0.13459 0.22998 0.19328 1.17435 0.81386 0.74561 0.29500 0.95141 0.83190 0.82511 0.07972 0.19819 0.19695 1.17436 0.81386 0.74624 0.28548 0.95049 0.81438 0.84181 0.07384 0.19196 0.21281 0.51226 0.27653 0.51153 0.23569 0.51319 0.27148 0.51358 0.25069 0.51379 0.24242 0.51050 0.26143 0.51113 0.24710 0.51437 0.26419 0.51496 0.26643 0.51302 0.24985 0.51556 0.26630 0.51539 0.26933 0.51494 0.25267 0.51519 0.26837 0.51558 0.26925 0.51590 0.25758 0.48851 0.17860 0.48739 0.17546 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 34 O O 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 H H H H -0.443262 -0.437467 0.170730 0.142429 -0.475132 -0.508016 -0.478281 -0.500436 -0.450250 -0.412454 -0.453165 -0.415703 0.092373 0.086116 -0.112104 -0.105231 0.211213 0.252787 0.215322 0.235735 0.243785 0.228066 0.241774 0.221442 0.218613 0.237135 0.218145 0.215283 0.232393 0.216434 0.215167 0.226514 0.332895 0.337151 0.00000 1.67390511e-01 -1.14852487e-01 -7.64610820e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4255 -0.2919 -0.1943 0.5514 -90.2511 -88.6823 -99.9120 -5.0726 11.9163 4.5339 2.6974 4.2662 -6.9636 -5.0726 11.9163 4.5339 5.1526 -48.6586 -10.1065 8.3627 9.4521 -5.9494 1.0397 -6.6464 -12.0344 -6.8587 -8269.2854 -638.8811 -564.3994 -156.1940 145.9989 9.9157 49.6420 -41.2766 56.4302 -1445.5845 -1561.0285 -204.9922 81.8608 -30.0984 -28.5687 0 -693.686753 9.816E-9 2.68E-5 2.0054205,3.1718173,-5.1772377,-3.7713852,8.8594523,3.3708222 C01 [X(C14H18O2)] 0.1673905 -0.1148525 -0.0764611 @ -0.000057560 0.000029870 0.000090252 -0.000016920 -0.000012972 0.000001324 -0.000018176 -0.000043723 -0.000132980 0.000046506 -0.000012427 -0.000083291 0.000020916 0.000023335 -0.000001514 0.000068316 0.000002622 0.000035630 -0.000018600 0.000064305 0.000025912 0.000001673 -0.000053917 0.000059109 0.000003674 0.000020996 0.000012122 -0.000045967 -0.000031180 -0.000013294 -0.000002475 -0.000046104 -0.000000635 -0.000001525 0.000055022 -0.000000933 -0.000004777 0.000003335 0.000009599 -0.000000426 -0.000008652 0.000009067 0.000022042 0.000003671 -0.000001764 -0.000020971 0.000003728 -0.000001361 -0.000001961 -0.000005070 0.000004714 0.000002596 0.000003746 0.000005754 -0.000011118 -0.000006862 0.000004465 -0.000006150 0.000003351 -0.000008799 -0.000000413 -0.000014757 -0.000005862 -0.000002468 -0.000009726 -0.000001592 0.000003456 0.000008646 -0.000010154 -0.000002108 0.000015875 -0.000003509 0.000003344 -0.000007332 0.000001462 -0.000002986 0.000002133 0.000000182 0.000002930 0.000012846 0.000001816 0.000002922 0.000002555 0.000004131 -0.000000443 0.000005148 -0.000000019 0.000004289 -0.000003921 0.000000638 0.000000983 -0.000007726 0.000000542 -0.000002569 -0.000003629 -0.000000659 0.000027610 0.000004134 -0.000001250 0.000006356 0.000002681 0.000000900 200.14859999999993 AuxInfo=1/0/N:9,10,11,12,15,16,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,11.2,12.2/rA:34OOCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000081606 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:9,10,11,12,15,16,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,11.2,12.2/rA:34OOCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2566.inp" -scrdir="/scratch/" chk=000081606-Freq.chk nprocshared=4 mem=3GB #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 000081606 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000235 0.000062 0.088908 0.029574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.960874e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.6931372114 196 456 196 59 59 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 34 34 34 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 0 200.14859999999993 AuxInfo=1/0/N:9,10,11,12,15,16,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,11.2,12.2/rA:34OOCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.095408 0.000000 1.495348 7.466879 0.000000 7.428204 1.483469 6.800744 0.000000 2.404345 8.420895 1.552406 7.574083 0.000000 2.515254 8.014966 1.569680 7.582506 2.460724 0.000000 8.344500 2.446340 7.537870 1.551921 8.070977 8.302983 0.000000 7.872428 2.536625 7.488722 1.566682 8.219721 8.475295 2.431080 0.000000 2.914535 9.723590 2.421853 8.983224 1.545373 2.487997 9.506757 9.683059 0.000000 3.247226 9.430022 2.503575 8.907710 2.444240 1.564300 9.488548 9.788633 1.556535 0.000000 8.352545 3.722260 7.643078 2.443879 7.963301 8.635853 1.546618 2.498975 9.473401 9.706125 0.000000 8.252156 3.764423 7.809279 2.494892 8.261465 8.931213 2.478351 1.560340 9.788444 10.089284 1.568730 0.000000 2.428353 6.027089 1.469218 5.331732 2.538867 2.543003 6.099279 6.060387 3.765294 3.762287 6.266338 6.434026 0.000000 5.992286 2.431120 5.326053 1.475025 6.132557 6.134535 2.515578 2.512197 7.523584 7.454002 3.087766 3.218319 3.856932 0.000000 3.507510 4.822563 2.711773 4.089158 3.641966 3.639804 4.902188 4.866144 4.961863 4.924531 5.146215 5.308086 1.242656 2.614330 0.000000 4.793146 3.528157 4.082845 2.718124 4.933077 4.932323 3.612432 3.587033 6.300514 6.242433 3.987969 4.139600 2.613725 1.243240 1.371097 0.000000 3.364787 8.134880 2.181393 7.263475 1.105659 2.844501 7.570424 8.028448 2.200045 2.818984 7.479296 7.974393 2.693932 5.871358 3.580118 4.741528 0.000000 2.525008 8.618907 2.195699 7.637234 1.102047 3.425488 8.132100 8.086837 2.236893 3.434865 7.827802 8.001544 2.930117 6.240352 3.892419 5.092640 1.795176 0.000000 2.568529 8.185443 2.199021 7.890218 3.348776 1.104939 8.770181 8.737056 3.229075 2.233556 9.184871 9.349464 3.060671 6.471382 4.069617 5.303235 3.889270 4.179217 0.000000 3.413518 7.442649 2.209838 7.108557 3.042605 1.104329 7.738811 8.163117 3.273212 2.220049 8.215132 8.652897 2.611908 5.714664 3.447969 4.590435 3.041120 4.057407 1.779314 0.000000 8.227149 2.868807 7.255324 2.219780 7.724094 7.879195 1.101971 3.422424 9.099480 8.996194 2.232231 3.447630 5.867387 2.710011 4.741758 3.584419 7.113395 7.901264 8.416740 7.214209 0.000000 9.356960 2.490323 8.571303 2.145542 9.154273 9.280395 1.106229 2.757370 10.575637 10.501121 2.206730 2.913116 7.121702 3.412317 5.907838 4.583215 8.652651 9.229590 9.699542 8.676097 1.789891 0.000000 8.848163 2.538756 8.482872 2.154604 9.275035 9.398964 2.834568 1.105887 10.719128 10.756503 3.113227 2.212274 7.046273 3.385734 5.838594 4.529510 9.080473 9.170084 9.603509 9.043126 3.877135 2.715627 0.000000 7.273154 3.063591 7.081272 2.236038 7.898053 8.131267 3.401847 1.103643 9.329853 9.472591 3.374989 2.233831 5.714625 2.655566 4.598535 3.470986 7.854434 7.708543 8.300154 7.942018 4.290932 3.825500 1.790101 0.000000 3.966540 10.477289 3.412197 9.678528 2.216888 3.427270 10.061930 10.396119 1.104383 2.229059 9.957435 10.375042 4.636078 8.246757 5.768115 7.056701 2.502025 2.728943 4.230029 4.044710 9.595494 11.140737 11.450397 10.108768 0.000000 2.662592 10.228277 2.776296 9.484098 2.172688 2.979819 10.124835 10.058267 1.103871 2.197807 10.040368 10.201447 4.202213 8.018187 5.426467 6.783862 3.091253 2.477333 3.409152 3.958845 9.810677 11.193471 11.091924 9.594689 1.789610 0.000000 3.688109 10.237686 3.308715 9.794336 3.381459 2.228720 10.455420 10.658028 2.217691 1.103678 10.714260 11.035759 4.626644 8.339969 5.801846 7.125850 3.886124 4.258965 2.405178 2.941258 9.980585 11.449642 11.602764 10.282157 2.782132 2.421028 0.000000 4.216436 9.577267 3.212007 9.080262 2.951579 2.199667 9.511356 10.080720 2.197002 1.105681 9.781070 10.328194 4.237403 7.669515 5.280978 6.512299 2.916810 4.000968 2.987611 2.342996 8.905707 10.506453 11.036565 9.879129 2.426140 3.070666 1.779712 0.000000 7.634125 4.282635 6.868796 2.896912 7.042756 7.907470 2.185114 3.137361 8.555785 8.874038 1.105047 2.207004 5.565656 2.998840 4.549558 3.587711 6.517493 6.883059 8.541881 7.528359 2.456189 3.093444 3.965981 3.786071 8.981543 9.147146 9.908973 8.931101 0.000000 9.355158 4.513658 8.606322 3.402429 8.816390 9.590067 2.208710 3.359393 10.322663 10.593709 1.103838 2.235911 7.262250 4.161328 6.175675 5.053001 8.262214 8.657827 10.188267 9.140751 2.745447 2.469618 3.739409 4.295171 10.732121 10.924920 11.626779 10.606548 1.779362 0.000000 9.288124 4.391512 8.892419 3.335641 9.321000 10.031025 3.144722 2.204303 10.853808 11.185551 2.222654 1.104483 7.527140 4.259972 6.405748 5.228544 9.034226 9.015989 10.436284 9.755869 4.167092 3.236887 2.366561 2.866481 11.424509 11.248069 12.131366 11.425184 3.022020 2.404278 0.000000 7.678592 4.531230 7.349434 3.160104 7.705673 8.600902 3.318362 2.216996 9.241036 9.687116 2.212923 1.103833 6.064179 3.439980 5.051994 4.080512 7.495614 7.322955 9.037913 8.447574 4.144503 3.932567 3.043408 2.410050 9.812503 9.583419 10.626436 9.995203 2.351162 2.880211 1.775909 0.000000 0.992263 7.705758 2.035742 7.174836 3.280131 2.773956 8.234809 7.602375 3.772966 3.800688 8.359732 8.157670 2.568935 5.781003 3.458349 4.636974 4.139251 3.457006 2.481410 3.557626 8.176521 9.191135 8.512265 6.937538 4.858096 3.518966 4.125734 4.761683 7.749839 9.407699 9.180901 7.649399 0.000000 7.667167 0.991874 7.164003 2.029883 8.256388 7.674178 3.310130 2.839660 9.500497 9.153615 4.446167 4.259518 5.769141 2.542417 4.621357 3.439455 8.089047 8.469821 7.720804 7.164271 3.710467 3.454108 2.877310 3.009669 10.328875 9.927831 9.888937 9.386963 4.909135 5.327125 4.924537 4.879047 7.176763 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:9,10,11,12,15,16,5,6,7,8,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:5.2,6.2,11.2,12.2/rA:34OOCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3090659 0.1551077 0.1513066 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= 8778 NPrTT= 44346 LenC2= 7355 LenP2D= 23834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.03D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.349114217579 -693.423334675480 -0.074220457901 -693.664575369133 -0.241240693653 -693.679728798003 -0.015153428870 -693.684820397181 -0.005091599178 -693.686157161628 -0.001336764447 -693.686675287981 -0.000518126353 -693.686678123385 -0.000002835404 -693.686683939069 -0.000005815684 -693.686768247893 -0.000084308823 -693.686768441604 -0.000000193712 -693.686768439479 0.000000002125 -693.686768476238 -0.000000036758 -693.686768479583 -0.000000003346 -693.686768479933 -0.000000000350 -693.686768479985 -0.000000000052 -693.686768479999 -0.000000000013 -693.686768480 17 6.900204306909e+02 -3.588870819216e+03 1.218470482833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203088. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 6.53D+02 1.48D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 5.55D+02 3.48D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 2.30D+00 1.36D-01. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 7.02D-04 2.19D-03. 54 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.82D-07 5.90D-05. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 3.35D-11 4.37D-07. 1 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 3.13D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.531 -7.112 126.374 -3.023 -2.093 118.270 521.881 -37.474 197.092 -26.485 -0.253 191.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548.300S 2017-06-13T07:48:06.000+02:00 -18.76410 -18.76346 -9.98355 -9.98290 -9.93177 -9.93109 -9.92272 -9.92241 -9.90196 -9.89830 -9.89689 -9.89552 -9.89510 -9.89499 -9.89309 -9.88988 -0.93238 -0.93112 -0.76468 -0.76087 -0.72430 -0.68846 -0.65310 -0.64784 -0.64603 -0.63159 -0.56909 -0.53358 -0.51712 -0.51492 -0.51218 -0.48343 -0.47338 -0.44070 -0.43959 -0.41045 -0.40502 -0.38442 -0.38089 -0.35234 -0.34857 -0.34330 -0.33429 -0.32141 -0.31591 -0.30735 -0.30339 -0.30216 -0.29838 -0.29789 -0.29682 -0.29207 -0.28193 -0.28070 -0.27658 -0.23424 -0.22586 -0.21284 -0.21013 -0.05963 -0.05270 0.03897 0.04765 0.06564 0.07840 0.08640 0.09034 0.09934 0.10700 0.11000 0.11490 0.12251 0.12266 0.12628 0.12964 0.14237 0.14582 0.15215 0.15566 0.15960 0.16558 0.17287 0.17556 0.17949 0.18720 0.19403 0.19709 0.20279 0.20671 0.21962 0.23550 0.23851 0.24006 0.24701 0.25689 0.26264 0.27123 0.27815 0.28375 0.28715 0.28780 0.29172 0.30530 0.30864 0.31178 0.32264 0.34051 0.34791 0.36011 0.36472 0.36910 0.37308 0.38358 0.38546 0.39902 0.41154 0.42091 0.42911 0.43380 0.43859 0.43993 0.44740 0.46286 0.46737 0.48153 0.50106 0.52344 0.53290 0.53656 0.54577 0.55872 0.60040 0.60417 0.61136 0.65168 0.66584 0.69913 0.71197 0.74392 0.75557 0.78561 0.83306 0.83728 0.86736 0.87411 0.89125 0.90045 0.91668 0.93046 0.94039 0.95761 0.97175 0.98115 0.98630 1.00722 1.01641 1.02456 1.03268 1.04139 1.07591 1.10166 1.10723 1.11827 1.12144 1.13942 1.15804 1.16182 1.16740 1.20447 1.23253 1.24458 1.25974 1.29207 1.32964 1.37430 1.40364 1.45934 1.47113 1.71552 1.73843 22.31173 22.51175 22.52832 22.55602 22.60583 22.61365 22.61492 22.64318 22.65764 22.66867 22.67687 22.67904 22.84738 22.90117 41.53749 41.54791 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 34 O O 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 H H H H -0.443294 -0.437470 0.170819 0.142417 -0.475354 -0.508099 -0.478220 -0.500434 -0.450010 -0.412550 -0.453333 -0.415588 0.092566 0.086153 -0.112186 -0.105260 0.211230 0.252804 0.215328 0.235739 0.243777 0.228079 0.241768 0.221432 0.218586 0.237059 0.218146 0.215300 0.232440 0.216457 0.215139 0.226504 0.332893 0.337161 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 O O C C C C C C C C C C C C C C -0.110401 -0.100309 0.170819 0.142417 -0.011320 -0.057032 -0.006364 -0.037234 0.005635 0.020896 -0.004435 0.026056 0.092566 0.086153 -0.112186 -0.105260 0.00000 -1.65972826e-01 -7.32903617e-02 1.19251435e-01 2.80530738e+02 -7.11186233e+00 1.26373740e+02 -3.02265903e+00 -2.09290272e+00 1.18270237e+02 -12.5190 -0.0008 -0.0004 0.0005 4.5353 5.6133 20.5991 29.9856 36.5566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4282 29.9709 36.2913 49.9809 53.7210 78.1531 98.8299 152.5202 195.1926 213.7070 222.8698 238.0055 284.9973 292.7083 322.4600 355.0425 377.0292 416.7799 429.6729 453.7889 482.5593 522.4200 526.9218 540.2513 580.3204 595.4007 614.3497 662.9620 736.7488 767.9093 779.7694 812.3299 833.6688 848.0188 867.5649 892.7060 901.1057 943.0511 948.5329 957.3311 963.5659 982.1367 1009.7421 1032.9215 1035.6475 1063.7300 1069.1216 1075.7359 1087.0252 1164.7765 1173.4466 1179.8859 1186.9854 1188.3150 1211.4470 1224.4049 1242.2333 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