Gaussian 09 GINC-KIMIK2029 CBGUSER 000234755 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,12,10,8,7,6,9,11,5,4,3,1,2/CRV:8.3,9.3,13.1,14.1/rA:32O1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s4s5;s7;s2s3s4;s8;s10;s12;s6;s6;s7;s7;s8;s8;s3;s10;s10;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6956.inp" -scrdir="/scratch/" chk=000234755.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000234755 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 14 14 14 9 11 5 11 21 9 11 26 6 7 9 8 15 16 10 17 18 12 19 20 13 22 23 14 24 25 27 28 29 30 31 32 1.2019 1.2076 1.4935 1.4031 1.0075 1.4221 1.4421 1.0155 1.5401 1.5397 1.565 1.5335 1.1083 1.1114 1.5347 1.1112 1.1082 1.5356 1.1078 1.1084 1.5261 1.1085 1.1091 1.5265 1.1076 1.1082 1.0958 1.0965 1.097 1.0965 1.0962 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 9 9 11 3 3 3 6 6 7 5 5 5 8 8 15 5 5 5 10 10 17 6 6 6 12 12 19 1 1 4 7 7 7 13 13 22 2 2 3 8 8 8 14 14 24 10 10 10 27 27 28 12 12 12 30 30 31 3 3 3 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 21 21 11 26 26 6 7 9 7 9 9 8 15 16 15 16 16 10 17 18 17 18 18 12 19 20 19 20 20 4 5 5 13 22 23 22 23 23 3 4 4 14 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 113.1487 122.5341 124.2978 112.4105 125.0038 122.5857 111.7417 111.6431 101.9059 110.6488 110.2841 110.3169 113.8641 109.2951 108.5878 109.6685 109.3313 105.7739 113.9332 108.6891 109.4145 109.2367 109.5242 105.7152 111.1196 110.3906 110.2389 109.6768 109.4947 105.7795 124.2224 129.4382 106.3394 111.2433 110.2295 110.1087 109.6941 109.5092 105.9154 127.9325 125.8739 106.1934 111.4479 110.0528 109.9436 109.6767 109.6329 105.9371 111.9411 111.7957 110.9566 107.528 107.235 107.1294 111.6834 111.7644 111.1798 107.3143 107.2925 107.361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 21 21 21 5 5 21 21 11 11 26 26 9 9 26 26 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 3 3 6 6 7 7 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 11 11 11 11 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 7 9 6 7 9 2 4 2 4 1 5 1 5 2 3 2 3 8 15 16 8 15 16 8 15 16 10 17 18 10 17 18 10 17 18 1 4 1 4 1 4 12 19 20 12 19 20 12 19 20 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -117.2934 118.1875 0.45 61.1664 -63.3527 178.9098 179.6944 -0.482 1.2662 -178.9101 179.9963 -0.0311 0.0209 179.9935 -179.8628 0.3088 0.1133 -179.7151 56.8902 -66.1225 178.9412 -178.0372 58.9501 -55.9862 -55.7026 -178.7153 66.3484 -56.5504 -178.6007 66.4137 178.3213 56.2709 -58.7147 56.0059 -66.0444 178.9699 179.7329 -0.2377 -61.4823 118.5471 61.0474 -118.9233 -178.9711 -57.0558 59.4479 -56.1625 65.7528 -177.7435 59.3891 -178.6955 -62.1919 179.4018 57.4914 -59.0046 -58.8502 179.2394 62.7434 56.4976 -65.4128 178.0912 179.9932 58.0883 -58.2325 57.6633 -64.2416 179.4375 -57.992 -179.8969 63.7822 -60.4685 60.2468 179.7736 61.7524 -177.5323 -58.0055 177.5892 -61.6955 57.8313 60.2729 -59.9659 -179.9174 -177.6048 62.1563 -57.7951 -61.6812 178.08 58.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6740 LenP2D= 22540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.62D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00271 0.00297 0.00316 0.00348 0.00414 0.00417 0.00520 0.00778 0.01175 0.01270 0.01493 0.03223 0.03400 0.03507 0.03542 0.03609 0.03841 0.04569 0.04720 0.04752 0.04815 0.04833 0.04900 0.05500 0.05528 0.05535 0.05562 0.06312 0.07982 0.08188 0.08234 0.08359 0.08620 0.08728 0.12007 0.12120 0.12167 0.12243 0.12442 0.12510 0.14590 0.15383 0.15999 0.16000 0.16000 0.16001 0.16023 0.16108 0.18448 0.21800 0.21901 0.21962 0.22086 0.22402 0.22998 0.24687 0.25514 0.26375 0.28531 0.28832 0.28924 0.29036 0.29509 0.29759 0.31120 0.31884 0.32423 0.32471 0.32699 0.32729 0.32776 0.32787 0.32793 0.32835 0.32854 0.33008 0.34033 0.34068 0.34089 0.34127 0.34161 0.34380 0.35706 0.39302 0.42967 0.45184 0.46547 0.78574 0.99933 RFO step: Lambda=-6.43417583D-08. 1 2 0.00060659 0.00000036 0.00000035 0.00000013 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 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 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 2.37050 2.36995 2.79899 2.61933 1.92406 2.63904 2.71135 1.92795 2.94567 2.94557 2.93986 2.91653 2.09772 2.09218 2.91795 2.09209 2.09745 2.92142 2.09473 2.09494 2.91736 2.09259 2.09319 2.91685 2.09683 2.09585 2.09114 2.09015 2.08794 2.09027 2.09053 2.08864 1.99587 2.16970 2.11761 1.97589 2.17950 2.12780 1.96229 1.96491 1.76245 1.92285 1.92337 1.92231 2.01334 1.88303 1.87031 1.91540 1.91051 1.86526 2.01288 1.86981 1.88546 1.90980 1.91431 1.86571 1.95774 1.91948 1.91284 1.90664 1.90116 1.86349 2.21791 2.20649 1.85878 1.95134 1.91585 1.91060 1.91339 1.90724 1.86332 2.25485 2.19655 1.83178 1.96747 1.90709 1.90694 1.91196 1.91147 1.85554 1.94002 1.93956 1.94069 1.87981 1.88027 1.88075 1.93666 1.93845 1.94481 1.87827 1.88117 1.88174 -2.04771 2.05123 0.00181 1.08789 -1.09636 3.13741 3.13964 -0.00142 0.00384 -3.13722 -3.14036 0.00076 0.00235 -3.13971 -3.14074 0.00034 -0.00023 3.14085 0.97394 -1.17419 3.10600 -3.10217 1.03288 -0.97011 -0.97745 -3.12558 1.15461 -0.94882 -3.07928 1.19945 3.12876 0.99830 -1.00615 1.00341 -1.12705 -3.13150 3.13967 -0.00146 -1.06572 2.07634 1.05932 -2.08181 -3.06541 -0.93978 1.10375 -0.93454 1.19110 -3.04856 1.10740 -3.05015 -1.00663 3.08623 0.95888 -1.08101 -1.08810 3.06774 1.02785 0.95333 -1.17401 3.06928 -3.12400 1.02896 -0.99450 1.02623 -1.10400 -3.12746 -1.00327 -3.13349 1.12623 -1.05239 1.04101 3.13605 1.07637 -3.11341 -1.01838 3.11290 -1.07688 1.01816 1.04536 -1.04313 -3.14145 -3.11034 1.08436 -1.01396 -1.08158 3.11312 1.01480 0.00000 -0.00006 -0.00002 -0.00002 0.00002 -0.00005 0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00005 0.00022 -0.00027 -0.00001 0.00005 0.00000 0.00003 -0.00001 -0.00008 0.00001 -0.00003 0.00006 -0.00004 0.00001 0.00000 0.00009 0.00005 -0.00006 -0.00006 0.00002 -0.00006 0.00006 -0.00006 -0.00002 -0.00001 0.00000 0.00003 0.00014 -0.00013 -0.00001 0.00009 -0.00003 -0.00001 -0.00007 0.00004 -0.00003 0.00019 -0.00006 -0.00012 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00075 0.00067 0.00074 0.00210 0.00202 0.00209 0.00113 -0.00074 -0.00018 -0.00204 -0.00096 0.00004 -0.00083 0.00017 -0.00137 0.00041 -0.00150 0.00028 -0.00017 -0.00010 -0.00011 -0.00009 -0.00001 -0.00002 -0.00017 -0.00009 -0.00010 -0.00080 -0.00082 -0.00076 -0.00086 -0.00088 -0.00081 -0.00082 -0.00084 -0.00077 0.00055 -0.00044 0.00054 -0.00045 0.00053 -0.00046 0.00000 -0.00001 -0.00003 -0.00007 -0.00008 -0.00010 -0.00009 -0.00010 -0.00012 -0.00034 -0.00029 -0.00023 -0.00026 -0.00021 -0.00015 -0.00035 -0.00030 -0.00024 0.00004 0.00004 0.00005 0.00009 0.00009 0.00009 0.00005 0.00005 0.00006 -0.00051 -0.00049 -0.00050 -0.00053 -0.00052 -0.00053 -0.00058 -0.00056 -0.00058 0.00028 0.00030 0.00030 0.00027 0.00028 0.00028 0.00029 0.00030 0.00031 2.37046 2.36979 2.79893 2.61931 1.92412 2.63893 2.71155 1.92800 2.94567 2.94562 2.93987 2.91651 2.09772 2.09220 2.91794 2.09210 2.09747 2.92144 2.09474 2.09496 2.91736 2.09261 2.09320 2.91688 2.09685 2.09585 2.09119 2.09021 2.08800 2.09033 2.09059 2.08870 1.99595 2.16958 2.11764 1.97594 2.17972 2.12752 1.96228 1.96496 1.76245 1.92288 1.92336 1.92223 2.01334 1.88299 1.87037 1.91536 1.91052 1.86526 2.01297 1.86986 1.88540 1.90974 1.91434 1.86565 1.95780 1.91942 1.91281 1.90663 1.90116 1.86352 2.21806 2.20636 1.85877 1.95143 1.91581 1.91059 1.91332 1.90728 1.86329 2.25504 2.19649 1.83166 1.96746 1.90708 1.90693 1.91197 1.91148 1.85554 1.94002 1.93961 1.94067 1.87980 1.88028 1.88073 1.93665 1.93842 1.94485 1.87828 1.88117 1.88173 -2.04696 2.05190 0.00254 1.08999 -1.09433 3.13950 3.14076 -0.00216 0.00366 -3.13926 -3.14132 0.00080 0.00153 -3.13954 3.14108 0.00076 -0.00173 3.14114 0.97377 -1.17429 3.10589 -3.10225 1.03287 -0.97013 -0.97761 -3.12567 1.15451 -0.94963 -3.08011 1.19870 3.12790 0.99742 -1.00696 1.00259 -1.12789 -3.13227 3.14022 -0.00189 -1.06518 2.07589 1.05984 -2.08227 -3.06541 -0.93979 1.10372 -0.93461 1.19101 -3.04866 1.10731 -3.05026 -1.00675 3.08589 0.95859 -1.08124 -1.08835 3.06753 1.02770 0.95299 -1.17431 3.06904 -3.12396 1.02900 -0.99446 1.02632 -1.10391 -3.12737 -1.00321 -3.13344 1.12629 -1.05290 1.04052 3.13555 1.07583 -3.11393 -1.01890 3.11232 -1.07745 1.01758 1.04564 -1.04283 -3.14114 -3.11008 1.08463 -1.01368 -1.08129 3.11342 1.01511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.002605 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.734513e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 14 14 14 9 11 5 11 21 9 11 26 6 7 9 8 15 16 10 17 18 12 19 20 13 22 23 14 24 25 27 28 29 30 31 32 1.2544 1.2541 1.4812 1.3861 1.0182 1.3965 1.4348 1.0202 1.5588 1.5587 1.5557 1.5434 1.1101 1.1071 1.5441 1.1071 1.1099 1.5459 1.1085 1.1086 1.5438 1.1074 1.1077 1.5435 1.1096 1.1091 1.1066 1.1061 1.1049 1.1061 1.1063 1.1053 -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 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 5 5 11 9 9 11 3 3 3 6 6 7 5 5 5 8 8 15 5 5 5 10 10 17 6 6 6 12 12 19 1 1 4 7 7 7 13 13 22 2 2 3 8 8 8 14 14 24 10 10 10 27 27 28 12 12 12 30 30 31 3 3 3 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 21 21 11 26 26 6 7 9 7 9 9 8 15 16 15 16 16 10 17 18 17 18 18 12 19 20 19 20 20 4 5 5 13 22 23 22 23 23 3 4 4 14 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 114.3546 124.3144 121.33 113.2103 124.8759 121.9138 112.4309 112.581 100.9811 110.171 110.2009 110.1403 115.3557 107.8895 107.1606 109.7444 109.4642 106.8718 115.3293 107.132 108.0286 109.4234 109.682 106.8974 112.1704 109.9784 109.5975 109.2424 108.9283 106.7702 127.0769 126.4226 106.5005 111.8035 109.7699 109.4692 109.629 109.2766 106.7603 129.1933 125.8533 104.9534 112.7277 109.2685 109.2597 109.5472 109.5192 106.3143 111.1549 111.1285 111.1934 107.7053 107.7317 107.7591 110.9626 111.065 111.4294 107.6169 107.7832 107.8159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 21 21 21 5 5 21 21 11 11 26 26 9 9 26 26 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 3 3 6 6 7 7 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 5 5 5 11 11 11 11 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 7 9 6 7 9 2 4 2 4 1 5 1 5 2 3 2 3 8 15 16 8 15 16 8 15 16 10 17 18 10 17 18 10 17 18 1 4 1 4 1 4 12 19 20 12 19 20 12 19 20 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -117.3252 117.5266 0.1035 62.3315 -62.8167 179.7602 179.8879 -0.0815 0.2199 -179.7496 -179.9294 0.0436 0.1348 -179.8922 180.049 0.0197 -0.013 179.9577 55.8028 -67.2764 177.9608 -177.7411 59.1798 -55.583 -56.0037 -179.0828 66.1544 -54.3636 -176.43 68.7237 179.2646 57.1982 -57.6481 57.4913 -64.5752 -179.4215 179.8898 -0.0834 -61.0613 118.9655 60.6944 -119.2788 -175.6352 -53.8454 63.2402 -53.545 68.2447 -174.6697 63.4492 -174.761 -57.6754 176.8279 54.9399 -61.9371 -62.3434 175.7687 58.8917 54.622 -67.266 175.857 -178.9919 58.955 -56.9807 58.7987 -63.2544 -179.1902 -57.4829 -179.536 64.5283 -60.2975 59.6456 179.6825 61.6714 -178.3855 -58.3487 178.356 -61.7009 58.336 59.8945 -59.7669 -179.9916 -178.2096 62.129 -58.0957 -61.9701 178.3685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,10,8,7,6,9,11,5,4,3,1,2/CRV:8.3,9.3,13.1,14.1/rA:32O1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s4s5;s7;s2s3s4;s8;s10;s12;s6;s6;s7;s7;s8;s8;s3;s10;s10;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.627342 0.000000 3.558446 2.347382 0.000000 2.321551 2.361982 2.275289 0.000000 2.506757 3.588341 1.493532 2.392471 0.000000 3.140371 4.582350 2.511330 3.475425 1.540135 0.000000 3.137903 4.590133 2.509480 3.478722 1.539673 2.532792 0.000000 3.578459 4.480574 3.021631 3.551329 2.575742 1.533453 3.922970 0.000000 1.201934 3.536276 2.375792 1.422095 1.565028 2.548048 2.548179 3.017972 0.000000 3.580555 4.496609 3.018154 3.561581 2.577452 3.925002 1.534749 5.150133 3.023297 0.000000 3.525074 1.207598 1.403108 1.442098 2.418052 3.499301 3.504935 3.586252 2.380272 3.598305 0.000000 4.796093 5.907225 4.433659 5.066516 3.925956 2.531066 5.062090 1.535560 4.442389 6.437884 5.087686 0.000000 4.783589 5.919612 4.425381 5.065870 3.919628 5.057335 2.526202 6.430360 4.435180 1.526095 5.093106 7.583216 0.000000 5.688129 6.358835 5.375062 5.713576 5.105493 3.890029 6.400549 2.530295 5.363183 7.677653 5.739460 1.526507 8.923897 0.000000 4.175304 5.014440 2.809557 4.325307 2.174504 1.108321 2.759431 2.173458 3.509532 4.207788 4.040932 2.743471 5.159921 4.169060 0.000000 2.985930 5.505359 3.456481 4.033302 2.167563 1.111358 2.725449 2.171380 2.821801 4.162720 4.358059 2.765317 5.113893 4.181762 1.770077 0.000000 2.981728 5.510893 3.455806 4.034593 2.168358 2.729157 1.111191 4.162658 2.820789 2.171166 4.361816 5.122654 2.757029 6.517265 3.053886 2.449179 0.000000 4.173052 5.025470 2.811497 4.330142 2.175525 2.759177 1.108164 4.207994 3.510445 2.172621 4.049239 5.162826 2.741543 6.565121 2.521158 3.047339 1.769132 0.000000 4.152469 3.783363 2.669546 3.452740 2.817030 2.182286 4.249719 1.107774 3.342166 5.316799 3.110424 2.175004 6.670782 2.757907 2.555912 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AuxInfo=1/0/N:14,13,12,10,8,7,6,9,11,5,4,3,1,2/CRV:8.3,9.3,13.1,14.1/rA:32O1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s4s5;s7;s2s3s4;s8;s10;s12;s6;s6;s7;s7;s8;s8;s3;s10;s10;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718866 0.000000 3.569092 2.385602 0.000000 2.374048 2.395683 2.237448 0.000000 2.512194 3.628967 1.481160 2.367404 0.000000 3.128656 4.644734 2.526969 3.468923 1.558782 0.000000 3.124756 4.649680 2.529136 3.470815 1.558731 2.556383 0.000000 3.617681 4.582907 3.070616 3.599139 2.621497 1.543362 3.970649 0.000000 1.254414 3.561850 2.343481 1.396518 1.555704 2.554366 2.553382 3.065980 0.000000 3.635683 4.580982 3.060628 3.609699 2.621702 3.971500 1.544111 5.236557 3.078975 0.000000 3.573344 1.254123 1.386088 1.434787 2.410049 3.514313 3.517829 3.649694 2.363942 3.648793 0.000000 4.872116 6.002446 4.476944 5.133990 3.982889 2.563722 5.116547 1.545950 4.521825 6.523195 5.150099 0.000000 4.864430 6.014322 4.476940 5.138659 3.978052 5.109465 2.557032 6.516577 4.519212 1.543802 5.156739 7.662123 0.000000 5.796152 6.502549 5.461162 5.828227 5.192441 3.944947 6.485196 2.572215 5.472540 7.803357 5.852593 1.543532 9.041666 0.000000 4.154520 5.067796 2.819386 4.308315 2.173733 1.110067 2.759195 2.184437 3.502966 4.216844 4.045175 2.760877 5.164642 4.218198 0.000000 2.924368 5.546135 3.448721 4.000867 2.161927 1.107132 2.716753 2.178636 2.805550 4.174420 4.349261 2.834006 5.140438 4.254330 1.780835 0.000000 2.902046 5.541491 3.449340 3.987478 2.161469 2.729612 1.107087 4.174390 2.790093 2.178733 4.343381 5.162096 2.816720 6.573169 3.050714 2.421563 0.000000 4.146274 5.090863 2.835941 4.318738 2.175421 2.748536 1.109923 4.216725 3.503355 2.184183 4.063515 5.161721 2.760240 6.598349 2.484784 3.011446 1.780978 0.000000 4.169356 3.861223 2.705419 3.463108 2.836218 2.186261 4.287490 1.108482 3.346267 5.388430 3.149393 2.179041 6.744163 2.804733 2.578126 3.096693 4.740469 4.463730 0.000000 3.053761 4.623653 3.458569 3.247292 2.901835 2.181445 4.300301 1.108596 2.743759 5.425466 3.683442 2.175047 6.773108 2.789444 3.098434 2.496330 4.380323 4.789869 1.779566 0.000000 4.537723 2.709963 1.018167 3.211481 2.220540 2.946184 2.952071 3.491194 3.337318 3.478994 2.103694 4.702397 4.708390 5.691931 2.853154 3.948196 3.956998 2.877165 2.970578 4.108221 0.000000 4.209103 3.881444 2.699286 3.505485 2.840610 4.281494 2.183394 5.391874 3.381659 1.107350 3.170805 6.741631 2.181309 7.933776 4.440439 4.735208 3.094462 2.567465 5.314030 5.647902 2.948746 0.000000 3.075303 4.579166 3.420369 3.227348 2.889362 4.300833 2.179756 5.414205 2.743104 1.107668 3.644336 6.779282 2.176996 7.965098 4.790963 4.396818 2.501815 3.096909 5.617088 5.375222 4.069632 1.777797 0.000000 5.581797 6.266714 4.597961 5.692442 4.237746 2.796144 5.208258 2.180206 5.095677 6.650890 5.468398 1.109596 7.682688 2.181690 2.532632 3.190531 5.344802 5.015109 2.528328 3.090993 4.587954 6.805223 7.076736 0.000000 4.800608 6.761383 5.069968 5.561112 4.271229 2.780120 5.203664 2.179704 4.715971 6.666984 5.788748 1.109074 7.691723 2.180940 3.045266 2.596812 5.011961 5.290349 3.093207 2.531940 5.385865 7.056347 6.874371 1.775564 0.000000 2.741053 2.712853 3.209350 1.020225 3.359657 4.382933 4.385534 4.333289 2.149530 4.348945 2.155721 5.822132 5.830511 6.336668 5.278489 4.828156 4.812424 5.289475 4.183906 3.784187 4.142255 4.236800 3.770442 6.480067 6.229191 0.000000 5.600396 6.330317 4.649736 5.738621 4.275129 5.238010 2.826278 6.689243 5.129017 2.200205 5.524854 7.719799 1.106583 9.144066 5.054927 5.345945 3.202731 2.572564 6.865100 7.113281 4.649038 2.547793 3.105822 7.580477 7.788280 6.526917 0.000000 4.797928 6.778429 5.100073 5.567469 4.303329 5.249141 2.820492 6.701959 4.725558 2.199476 5.806447 7.747557 1.106059 9.165695 5.362754 5.042611 2.628719 3.101517 7.098036 6.892080 5.429331 3.108114 2.542140 7.821392 7.617875 6.228094 1.786714 0.000000 5.497198 6.308519 5.127485 5.584206 4.809593 6.070174 3.521987 7.409789 5.160896 2.199410 5.599507 8.633013 1.104888 9.965069 6.172887 6.143706 3.822855 3.786142 7.563109 7.601342 5.360349 2.526207 2.520852 8.683006 8.700704 6.149482 1.786070 1.785957 0.000000 5.494498 6.571423 5.725320 5.657627 5.373545 4.265528 6.721896 2.838417 5.335199 7.963280 5.913724 2.197186 9.257273 1.106123 4.781664 4.450115 6.732344 7.005851 3.171181 2.601944 6.124725 8.143850 7.971573 3.107701 2.545606 6.014386 9.486270 9.332172 10.138603 0.000000 6.192437 6.057079 5.309527 5.786708 5.347416 4.277147 6.726593 2.839045 5.675388 7.950552 5.597981 2.198584 9.250916 1.106259 4.472498 4.824125 6.986380 6.800704 2.619177 3.150878 5.432541 7.926590 8.148221 2.548928 3.108031 6.274091 9.316885 9.501328 10.124344 1.785497 0.000000 6.733615 7.566324 6.445548 6.909459 6.122765 4.760546 7.316177 3.535670 6.479743 8.701818 6.919381 2.202427 9.864099 1.105261 4.889324 4.952519 7.335119 7.339624 3.819086 3.806428 6.603915 8.870637 8.909553 2.527974 2.527588 7.428844 9.906571 9.936006 10.828704 1.786585 1.787066 0.000000 0.8735765 0.4071389 0.3452849 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6724 LenP2D= 22413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.76D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -650.580619492078 -650.467567569600 0.113051922478 -650.866413648325 -0.398846078725 -650.929414775576 -0.063001127251 -651.001780604660 -0.072365829084 -651.014691872350 -0.012911267690 -651.015233452490 -0.000541580141 -651.015254033065 -0.000020580575 -651.015256876562 -0.000002843496 -651.015295244252 -0.000038367690 -651.015295278718 -0.000000034466 -651.015295478057 -0.000000199338 -651.015295563784 -0.000000085727 -651.015295586221 -0.000000022438 -651.015295586717 -0.000000000495 -651.015295586805 -0.000000000088 -651.015295586829 -0.000000000025 -651.015295587 17 6.482758765288e+02 -3.421349794436e+03 1.170191693873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06670120e-01 -1.01706419e+00 -7.05392345e-01 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 8 8 7 7 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 0.001342639 -0.043409560 0.064239986 -0.003028436 0.065504510 -0.023601586 0.000041810 -0.003729805 0.030311301 0.001350677 -0.017397108 -0.018558882 -0.000499955 0.004908628 -0.003888515 0.003256642 -0.003629585 0.003255306 -0.004003264 -0.004758667 0.003172465 0.000705341 -0.000823239 -0.000660176 -0.002021412 0.052400952 -0.061356813 -0.000622960 0.004681939 0.000677237 0.002634008 -0.060455314 0.016768980 -0.000128931 -0.000528148 0.000647507 -0.006410293 0.000524528 0.001302832 0.006312299 -0.001413845 -0.000114465 -0.001210623 0.000856878 -0.001441201 -0.001012562 0.002494161 -0.000182715 0.000693999 0.002542248 -0.000016954 0.001254804 0.000990531 -0.001546035 -0.000028053 -0.000568460 -0.001192546 0.000423802 -0.001591387 0.000700657 -0.000026821 0.003870722 -0.009029448 0.001025507 -0.000978808 -0.000103067 0.000449463 -0.001337977 -0.000239417 -0.000917978 0.000244275 -0.001391148 -0.000826432 -0.000151754 0.000775634 -0.000160883 0.002706270 0.002669859 0.001081399 -0.002082015 -0.006655402 0.001212254 -0.004817421 0.003989432 -0.005214720 0.002229468 0.000561852 -0.000832214 0.001739629 0.006033720 -0.000654737 0.004964307 -0.004280050 0.005815632 -0.002985953 -0.000848347 0.065504510 0.015658878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.025512717789 -651.025546744212 -0.000034026423 -651.025545393827 0.000001350385 -651.025546887258 -0.000001493431 -651.025546925671 -0.000000038413 -651.025546927246 -0.000000001575 -651.025546927922 -0.000000000677 -651.025546927950 -0.000000000027 -651.025546927963 -0.000000000013 -651.025546928 9 6.478029963139e+02 -3.404098546670e+03 1.161817352680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 -18.762768 -18.751097 -14.054207 -14.039330 -10.045189 -10.025055 -9.975451 -9.912784 -9.912715 -9.900736 -9.897556 -9.896956 -9.889195 -9.884063 -0.990613 -0.965017 -0.902299 -0.835642 -0.747292 -0.722237 -0.691176 -0.646406 -0.616479 -0.600029 -0.583993 -0.545397 -0.533878 -0.521395 -0.481026 -0.464541 -0.442905 -0.424477 -0.417158 -0.406744 -0.385245 -0.381463 -0.375532 -0.370941 -0.368072 -0.355158 -0.349670 -0.338577 -0.330847 -0.321832 -0.313744 -0.305575 -0.294566 -0.293641 -0.285337 -0.283501 -0.253056 -0.242292 -0.230106 -0.219543 -0.061346 0.003744 0.043529 0.069079 0.076503 0.081299 0.084393 0.092935 0.098035 0.104255 0.117590 0.128336 0.135017 0.137627 0.140953 0.149665 0.154431 0.164837 0.166862 0.170639 0.174924 0.183502 0.186764 0.192122 0.200661 0.207490 0.209789 0.219798 0.221995 0.225493 0.238244 0.246318 0.252662 0.256483 0.265172 0.267730 0.275973 0.279896 0.302438 0.308020 0.317550 0.320995 0.337340 0.344438 0.365159 0.370755 0.374866 0.379185 0.391173 0.397555 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85914 0.97654 0.85277 1.02258 1.24588 1.10643 0.36801 0.39651 0.25540 1.13252 0.85919 0.97665 0.84090 1.06472 1.05489 1.26123 0.38894 0.24233 0.41091 1.15910 0.83117 0.81144 0.76737 1.20396 0.94449 0.97964 0.48721 0.07878 0.19174 1.15918 0.83106 0.83029 0.71959 1.15074 0.98757 0.98170 0.48078 0.09975 0.16689 1.17441 0.81387 0.73299 0.54009 0.91059 0.82690 0.81159 0.02679 -0.11270 -0.02668 1.17431 0.81412 0.72289 0.65475 0.84508 0.88623 0.92428 0.03082 0.14710 0.22990 1.17431 0.81414 0.72398 0.64787 0.85110 0.87830 0.92491 0.03077 0.13943 0.22000 1.17428 0.81421 0.72173 0.62849 0.85310 0.88725 0.92216 0.02614 0.13640 0.18421 1.17455 0.81399 0.78830 0.28339 0.72459 0.84388 0.91074 0.17404 0.06680 0.11623 1.17427 0.81425 0.72130 0.62273 0.84634 0.89006 0.92562 0.04196 0.13144 0.18826 1.17449 0.81440 0.79192 0.12433 0.78004 0.88004 0.83566 0.15985 0.08203 0.19767 1.17430 0.81427 0.72336 0.61597 0.85255 0.88493 0.91318 0.04214 0.14892 0.18886 1.17425 0.81435 0.72380 0.69541 0.89154 0.89502 0.91530 0.17768 0.19068 0.22339 1.17426 0.81436 0.72454 0.68732 0.88177 0.90227 0.91726 0.16552 0.20090 0.22984 0.51210 0.28827 0.50987 0.26412 0.50975 0.26471 0.51213 0.29069 0.51257 0.28454 0.51359 0.27230 0.48834 0.19801 0.51318 0.27659 0.51430 0.26315 0.51415 0.29278 0.51389 0.28545 0.48235 0.17233 0.51084 0.28175 0.51056 0.27363 0.51074 0.26605 0.51058 0.27495 0.51074 0.27705 0.51123 0.27104 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 O O N N 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 -0.215779 -0.232276 -0.454894 -0.407560 0.302159 -0.429484 -0.404814 -0.347962 0.103512 -0.356222 0.159566 -0.358486 -0.701422 -0.698035 0.199625 0.226011 0.225549 0.197179 0.202889 0.214111 0.313646 0.210227 0.222551 0.193069 0.200651 0.345326 0.207414 0.215807 0.223216 0.214479 0.212218 0.217730 0.00000 1.04857169e-01 -1.03558623e+00 -7.61122348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2665 -2.6322 -1.9346 3.2775 -82.5745 -96.8915 -88.2528 1.2833 0.1645 9.9009 6.6651 -7.6519 0.9868 1.2833 0.1645 9.9009 -10.8571 -43.5923 -16.4877 4.9865 -1.6707 6.0634 -0.6356 13.4957 32.8724 -5.6655 -3130.5272 -1284.9652 -539.6094 -30.3211 -14.7884 20.1869 70.7928 6.4546 18.3740 -714.1927 -610.3617 -256.3361 -4.7842 -21.3392 -6.0098 0 -651.0255469 4.12E-9 2.769E-5 4.9553174,-5.6889862,0.7336688,0.9540812,0.1222646,7.3611008 C01 [X(C10H18N2O2)] 0.1048572 -1.0355862 -0.7611223 @ 0.000018630 -0.000013801 -0.000004451 -0.000032230 -0.000052931 0.000034468 0.000023584 0.000007881 0.000085799 -0.000019199 -0.000108478 0.000032725 0.000016757 0.000009125 -0.000054132 -0.000003240 0.000011913 0.000026006 -0.000007627 0.000013637 0.000035288 0.000001805 -0.000009133 -0.000007323 -0.000051899 0.000071227 0.000008767 -0.000008081 -0.000021560 0.000007652 0.000090814 0.000086171 -0.000108531 0.000000015 0.000002946 0.000002416 0.000005781 0.000016923 0.000003890 0.000002270 -0.000008078 -0.000002044 -0.000000965 0.000003228 -0.000000114 0.000009849 -0.000007485 -0.000000550 -0.000011912 -0.000003274 -0.000005149 0.000004475 -0.000002964 -0.000006206 -0.000003266 -0.000001147 -0.000010008 -0.000002017 -0.000003298 -0.000000089 -0.000031059 -0.000015913 -0.000021737 0.000002019 -0.000001145 -0.000006898 0.000002631 0.000002829 -0.000000023 -0.000001214 -0.000004391 -0.000005296 -0.000002963 0.000002626 0.000003125 0.000000307 0.000029301 -0.000007953 -0.000000485 -0.000005498 -0.000010814 0.000001577 -0.000011917 0.000009071 -0.000016495 0.000006032 0.000007301 -0.000000153 0.000002673 0.000012465 -0.000002984 0.000011051 -0.000012168 0.000015276 -0.000006548 -0.000005485 180.11919999999992 AuxInfo=1/0/N:14,13,12,10,8,7,6,9,11,5,4,3,1,2/CRV:8.3,9.3,13.1,14.1/rA:32O1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s4s5;s7;s2s3s4;s8;s10;s12;s6;s6;s7;s7;s8;s8;s3;s10;s10;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000234755 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,12,10,8,7,6,9,11,5,4,3,1,2/CRV:8.3,9.3,13.1,14.1/rA:32O1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s4s5;s7;s2s3s4;s8;s10;s12;s6;s6;s7;s7;s8;s8;s3;s10;s10;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12259.inp" -scrdir="/scratch/" chk=000234755-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 000234755 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000129 0.000030 0.011189 0.003705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.630413e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.4526820139 176 408 176 54 54 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 32 32 32 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,10,8,7,6,9,11,5,4,3,1,2/CRV:8.3,9.3,13.1,14.1/rA:32O1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s4s5;s7;s2s3s4;s8;s10;s12;s6;s6;s7;s7;s8;s8;s3;s10;s10;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718866 0.000000 3.569092 2.385602 0.000000 2.374048 2.395683 2.237448 0.000000 2.512193 3.628968 1.481160 2.367404 0.000000 3.128656 4.644734 2.526968 3.468923 1.558782 0.000000 3.124755 4.649680 2.529136 3.470814 1.558731 2.556384 0.000000 3.617681 4.582907 3.070615 3.599138 2.621497 1.543361 3.970649 0.000000 1.254414 3.561851 2.343480 1.396518 1.555703 2.554366 2.553381 3.065980 0.000000 3.635683 4.580983 3.060628 3.609699 2.621702 3.971500 1.544111 5.236556 3.078975 0.000000 3.573344 1.254123 1.386088 1.434787 2.410049 3.514313 3.517829 3.649694 2.363942 3.648793 0.000000 4.872115 6.002446 4.476943 5.133990 3.982889 2.563721 5.116547 1.545950 4.521825 6.523195 5.150099 0.000000 4.864430 6.014323 4.476941 5.138659 3.978052 5.109466 2.557032 6.516577 4.519212 1.543802 5.156739 7.662123 0.000000 5.796152 6.502549 5.461162 5.828226 5.192441 3.944946 6.485196 2.572215 5.472540 7.803357 5.852593 1.543532 9.041665 0.000000 4.154519 5.067796 2.819386 4.308314 2.173733 1.110067 2.759195 2.184437 3.502965 4.216844 4.045175 2.760877 5.164641 4.218199 0.000000 2.924367 5.546134 3.448721 4.000866 2.161926 1.107132 2.716753 2.178635 2.805549 4.174420 4.349260 2.834006 5.140438 4.254329 1.780835 0.000000 2.902046 5.541492 3.449340 3.987478 2.161468 2.729612 1.107087 4.174389 2.790092 2.178733 4.343381 5.162095 2.816720 6.573168 3.050713 2.421562 0.000000 4.146274 5.090863 2.835941 4.318738 2.175422 2.748536 1.109924 4.216724 3.503355 2.184183 4.063515 5.161720 2.760241 6.598349 2.484783 3.011446 1.780978 0.000000 4.169355 3.861223 2.705418 3.463108 2.836218 2.186260 4.287490 1.108483 3.346266 5.388431 3.149392 2.179041 6.744163 2.804733 2.578127 3.096693 4.740469 4.463730 0.000000 3.053761 4.623653 3.458569 3.247292 2.901835 2.181445 4.300301 1.108597 2.743759 5.425466 3.683442 2.175046 6.773108 2.789443 3.098434 2.496330 4.380323 4.789869 1.779566 0.000000 4.537722 2.709963 1.018166 3.211480 2.220540 2.946183 2.952070 3.491193 3.337317 3.478994 2.103694 4.702396 4.708390 5.691931 2.853154 3.948195 3.956998 2.877164 2.970577 4.108221 0.000000 4.209103 3.881445 2.699286 3.505485 2.840610 4.281494 2.183393 5.391873 3.381658 1.107350 3.170805 6.741630 2.181309 7.933775 4.440438 4.735207 3.094462 2.567465 5.314030 5.647902 2.948745 0.000000 3.075303 4.579166 3.420368 3.227348 2.889361 4.300833 2.179755 5.414205 2.743104 1.107667 3.644336 6.779282 2.176995 7.965097 4.790962 4.396818 2.501816 3.096909 5.617087 5.375223 4.069631 1.777797 0.000000 5.581797 6.266714 4.597961 5.692443 4.237747 2.796144 5.208259 2.180206 5.095677 6.650891 5.468399 1.109596 7.682689 2.181690 2.532633 3.190531 5.344802 5.015109 2.528329 3.090993 4.587955 6.805223 7.076737 0.000000 4.800607 6.761383 5.069968 5.561112 4.271229 2.780120 5.203665 2.179704 4.715971 6.666985 5.788748 1.109074 7.691723 2.180939 3.045267 2.596812 5.011961 5.290349 3.093207 2.531939 5.385864 7.056347 6.874371 1.775565 0.000000 2.741053 2.712853 3.209350 1.020225 3.359657 4.382933 4.385534 4.333289 2.149530 4.348945 2.155721 5.822132 5.830511 6.336668 5.278488 4.828155 4.812424 5.289475 4.183905 3.784187 4.142254 4.236800 3.770442 6.480067 6.229190 0.000000 5.600396 6.330317 4.649736 5.738621 4.275129 5.238011 2.826279 6.689243 5.129016 2.200204 5.524854 7.719798 1.106583 9.144066 5.054927 5.345946 3.202731 2.572565 6.865100 7.113282 4.649038 2.547793 3.105822 7.580478 7.788281 6.526916 0.000000 4.797928 6.778429 5.100073 5.567469 4.303329 5.249142 2.820492 6.701959 4.725557 2.199475 5.806446 7.747557 1.106059 9.165694 5.362753 5.042611 2.628719 3.101517 7.098036 6.892080 5.429330 3.108114 2.542140 7.821392 7.617875 6.228094 1.786715 0.000000 5.497197 6.308519 5.127484 5.584205 4.809593 6.070174 3.521986 7.409788 5.160895 2.199409 5.599506 8.633012 1.104888 9.965068 6.172886 6.143706 3.822855 3.786142 7.563109 7.601341 5.360348 2.526207 2.520851 8.683006 8.700704 6.149482 1.786070 1.785957 0.000000 5.494497 6.571423 5.725319 5.657627 5.373545 4.265527 6.721896 2.838417 5.335199 7.963280 5.913724 2.197186 9.257273 1.106123 4.781664 4.450114 6.732344 7.005850 3.171181 2.601943 6.124725 8.143850 7.971572 3.107700 2.545605 6.014386 9.486269 9.332171 10.138602 0.000000 6.192437 6.057079 5.309528 5.786709 5.347417 4.277146 6.726594 2.839046 5.675388 7.950553 5.597982 2.198584 9.250917 1.106259 4.472499 4.824125 6.986380 6.800704 2.619178 3.150878 5.432541 7.926590 8.148221 2.548928 3.108031 6.274091 9.316885 9.501328 10.124344 1.785497 0.000000 6.733615 7.566324 6.445548 6.909459 6.122765 4.760546 7.316176 3.535670 6.479742 8.701818 6.919381 2.202427 9.864099 1.105261 4.889324 4.952519 7.335118 7.339624 3.819086 3.806427 6.603914 8.870636 8.909552 2.527974 2.527587 7.428844 9.906571 9.936006 10.828704 1.786585 1.787066 0.000000 C10H18N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,10,8,7,6,9,11,5,4,3,1,2/CRV:8.3,9.3,13.1,14.1/rA:32O1O1NNCCCCC3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s1s4s5;s7;s2s3s4;s8;s10;s12;s6;s6;s7;s7;s8;s8;s3;s10;s10;s12;s12;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8735766 0.4071389 0.3452849 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= 7260 NPrTT= 36394 LenC2= 6724 LenP2D= 22413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.76D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -650.591772484097 -650.379234413477 0.212538070620 -650.858165138592 -0.478930725116 -650.961606272514 -0.103441133921 -651.003646915426 -0.042040642913 -651.024774615235 -0.021127699809 -651.025349079727 -0.000574464493 -651.025437756650 -0.000088676922 -651.025447286360 -0.000009529710 -651.025550512188 -0.000103225828 -651.025549119981 0.000001392206 -651.025550974528 -0.000001854546 -651.025550963575 0.000000010953 -651.025551004713 -0.000000041137 -651.025551006435 -0.000000001723 -651.025551006665 -0.000000000230 -651.025551006712 -0.000000000047 -651.025551006708 0.000000000004 -651.025551007 18 6.478029575780e+02 -3.404098561983e+03 1.161817371384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095583. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.65D-15 1.01D-09 XBig12= 1.84D+02 6.94D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.65D-15 1.01D-09 XBig12= 7.70D+01 2.18D+00. 96 vectors produced by pass 2 Test12= 6.65D-15 1.01D-09 XBig12= 3.85D-01 7.76D-02. 96 vectors produced by pass 3 Test12= 6.65D-15 1.01D-09 XBig12= 1.49D-04 1.33D-03. 47 vectors produced by pass 4 Test12= 6.65D-15 1.01D-09 XBig12= 9.44D-09 9.83D-06. 5 vectors produced by pass 5 Test12= 6.65D-15 1.01D-09 XBig12= 6.79D-13 1.41D-07. 2 vectors produced by pass 6 Test12= 6.65D-15 1.01D-09 XBig12= 3.10D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.935 0.459 132.693 0.692 -4.348 111.645 158.249 -4.948 248.278 0.703 -26.953 215.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1621.700S 2017-12-18T07:54:00.000+01:00 -18.76277 -18.75110 -14.05421 -14.03933 -10.04519 -10.02506 -9.97545 -9.91279 -9.91272 -9.90074 -9.89756 -9.89696 -9.88919 -9.88406 -0.99061 -0.96502 -0.90230 -0.83564 -0.74729 -0.72224 -0.69118 -0.64641 -0.61648 -0.60003 -0.58399 -0.54540 -0.53388 -0.52140 -0.48103 -0.46454 -0.44291 -0.42448 -0.41716 -0.40674 -0.38524 -0.38146 -0.37553 -0.37094 -0.36807 -0.35516 -0.34967 -0.33858 -0.33085 -0.32183 -0.31374 -0.30557 -0.29457 -0.29364 -0.28534 -0.28350 -0.25306 -0.24229 -0.23011 -0.21954 -0.06134 0.00374 0.04353 0.06908 0.07650 0.08130 0.08439 0.09293 0.09803 0.10425 0.11759 0.12834 0.13501 0.13762 0.14095 0.14966 0.15443 0.16483 0.16686 0.17064 0.17492 0.18350 0.18676 0.19212 0.20066 0.20749 0.20979 0.21980 0.22199 0.22549 0.23824 0.24632 0.25266 0.25648 0.26517 0.26773 0.27597 0.27989 0.30244 0.30802 0.31755 0.32099 0.33734 0.34444 0.36516 0.37075 0.37487 0.37918 0.39117 0.39755 0.41262 0.41871 0.44026 0.45351 0.46556 0.47815 0.48668 0.50027 0.50977 0.53068 0.55126 0.55566 0.57850 0.59622 0.62052 0.64637 0.69046 0.69240 0.71044 0.75513 0.78895 0.78942 0.79813 0.82449 0.84283 0.85311 0.86893 0.87208 0.88328 0.91052 0.93662 0.94828 0.97157 0.98877 1.00196 1.02196 1.03222 1.04801 1.05456 1.08148 1.08253 1.08996 1.11572 1.12999 1.16603 1.17844 1.19077 1.19901 1.21556 1.22877 1.25248 1.28728 1.38145 1.41090 1.47310 1.52469 1.64137 1.74681 22.36797 22.42435 22.52394 22.55364 22.59122 22.62349 22.64516 22.65839 22.66868 22.68195 31.45808 31.51658 41.52958 41.55549 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 O O N N 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 -0.215778 -0.232288 -0.454867 -0.407571 0.302084 -0.429506 -0.404807 -0.347940 0.103536 -0.356196 0.159583 -0.358497 -0.701440 -0.698037 0.199638 0.226017 0.225550 0.197177 0.202892 0.214110 0.313647 0.210223 0.222546 0.193070 0.200653 0.345326 0.207418 0.215811 0.223218 0.214479 0.212219 0.217731 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 O O N N C C C C C C C C C C -0.215778 -0.232288 -0.141220 -0.062245 0.302084 -0.003851 0.017919 0.069062 0.103536 0.076573 0.159583 0.035226 -0.054994 -0.053608 0.00000 9.83347865e-02 -1.05072294e+00 -7.40954125e-01 1.27935120e+02 4.59028967e-01 1.32692987e+02 6.91981670e-01 -4.34848077e+00 1.11645474e+02 -3.5177 -0.0003 0.0006 0.0007 2.4573 10.4027 48.0265 54.3881 64.7128 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.6275 54.3321 64.5324 73.0184 80.9193 90.1149 129.7239 159.6529 171.0611 197.1252 226.0272 231.5792 259.4179 272.4770 289.8047 322.0388 368.4674 430.2119 469.0199 550.4483 564.0803 605.7293 618.2882 654.1619 711.1481 723.9273 727.8088 744.3353 754.9194 791.5316 861.8484 887.7717 905.7724 913.7428 966.9369 993.3574 1009.1898 1044.1424 1057.6430 1080.0687 1089.9598 1095.7401 1124.5018 1137.4753 1162.2900 1203.7659 1221.6768 1255.3179 1260.9732 1282.0403 1287.5190 1293.9498 1305.5551 1313.6670 1322.3750 1331.5124 1348.7079 1355.6429 1375.8474 1390.2574 1394.4011 1445.1362 1459.2401 1469.0524 1473.8747 1477.0840 1477.6290 1478.1639 1486.0047 1488.6099 1676.9177 1718.7568 2963.3837 2965.9187 2971.0297 2974.9537 2975.6394 2976.9239 2984.0199 3004.4808 3023.3176 3027.0013 3045.7149 3051.5834 3072.1293 3072.6108 3075.0212 3078.1893 3587.7390 3603.9156 3.2656 5.5363 2.3237 1.6186 2.5596 3.0722 2.4105 5.1455 3.1505 2.6806 1.1356 1.1704 3.4592 3.5080 3.0884 3.7275 6.6211 3.1846 1.1696 3.7950 3.4370 8.0885 4.5497 1.2203 9.1736 2.2356 1.3918 1.7066 1.8864 1.3614 1.4022 1.9203 1.8697 1.3782 3.0702 1.8738 3.1424 2.9522 2.3988 2.1176 1.6629 2.2393 2.8443 2.9896 2.9861 2.0942 1.4785 1.3717 1.3858 1.2519 1.2307 1.0779 1.9839 2.2116 1.6574 1.6630 1.5529 1.6065 1.6081 1.2177 1.2169 1.0802 1.0982 1.0679 1.0523 1.0642 1.0437 1.0438 1.0811 1.0847 8.2307 9.3983 1.0591 1.0621 1.0599 1.0382 1.0374 1.0582 1.0595 1.0985 1.0984 1.0999 1.1026 1.1017 1.1008 1.1012 1.0994 1.0993 1.0802 1.0799 0.0044 0.0096 0.0057 0.0051 0.0099 0.0147 0.0239 0.0773 0.0543 0.0614 0.0342 0.0370 0.1372 0.1535 0.1528 0.2278 0.5296 0.3473 0.1516 0.6775 0.6443 1.7485 1.0247 0.3077 2.7334 0.6903 0.4344 0.5571 0.6334 0.5025 0.6136 0.8917 0.9038 0.6779 1.6913 1.0894 1.8856 1.8963 1.5810 1.4555 1.1639 1.5841 2.1191 2.2790 2.3768 1.7879 1.3001 1.2735 1.2983 1.2123 1.2020 1.0634 1.9923 2.2486 1.7076 1.7371 1.6643 1.7395 1.7936 1.3867 1.3941 1.3292 1.3777 1.3578 1.3468 1.3679 1.3426 1.3438 1.4065 1.4161 13.6367 16.3580 5.4799 5.5045 5.5121 5.4137 5.4121 5.5254 5.5585 5.8422 5.9154 5.9381 6.0261 6.0445 6.1214 6.1253 6.1248 6.1369 8.1919 8.2637 0.1027 0.0271 0.1442 0.0462 0.1889 0.6047 0.5071 3.6140 0.6827 0.4262 0.0330 0.1722 2.4167 0.6324 0.4473 0.1914 13.8419 4.5306 128.7182 2.8838 11.4518 6.5571 7.1800 149.4727 41.5230 9.2236 3.7914 16.2287 17.5831 2.9997 0.8144 9.5910 0.5357 2.4517 16.8670 1.3109 1.5820 6.9188 4.8605 6.6748 5.4233 9.1817 16.6754 22.4460 0.7767 32.3811 12.7989 13.6808 11.1136 0.4577 8.4718 2.1749 89.8416 53.3603 38.2363 29.6383 0.2692 2.5500 2.1447 8.1117 12.1770 0.0334 9.4204 0.7376 3.7479 3.1427 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