Gaussian 09 GINC-KIMIK2074 CBGUSER 000251336 EM64L-G09RevD.01 9-Feb-2018 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 226.16599999999988 0 1 AuxInfo=1/0/N:9,6,5,16,13,14,17,10,11,15,4,18,7,12,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s2s3;s6;s7;s7;s1s8;s10;s11;s12;s13s14;s15;s1s17;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11002.inp" -scrdir="/scratch/" chk=000251336.chk nprocshared=4 mem=3GB #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 000251336 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 12 18 8 4 7 8 5 19 20 6 21 22 9 23 24 10 11 12 25 26 27 13 28 14 29 15 16 30 16 31 17 32 33 18 34 35 1.4068 1.3961 1.2199 1.4921 1.4495 1.4055 1.5367 1.1136 1.1143 1.5335 1.1098 1.108 1.5267 1.1081 1.108 1.4065 1.4075 1.4859 1.0962 1.0959 1.0965 1.3957 1.0923 1.3959 1.0885 1.3734 1.3986 1.09 1.3981 1.0894 1.4408 1.076 1.0875 1.3711 1.0736 1.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 7 3 3 3 5 5 19 4 4 4 6 6 21 5 5 5 9 9 23 3 3 10 2 2 3 6 6 6 25 25 26 7 7 13 7 7 14 1 1 8 10 10 16 11 11 16 12 12 17 13 13 14 15 15 18 1 1 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 7 8 8 5 19 20 19 20 20 6 21 22 21 22 22 9 23 24 23 24 24 10 11 11 3 12 12 25 26 27 26 27 27 13 28 28 14 29 29 8 15 15 16 30 30 16 31 31 17 32 32 14 33 33 18 34 34 17 35 35 105.4601 116.8422 122.1763 120.6053 111.0002 109.5869 108.9361 110.5042 110.6129 106.0682 111.0349 109.6087 110.161 110.1058 110.153 105.6393 111.4527 110.0255 109.9888 109.5777 109.6436 106.0053 120.6905 119.1583 120.1511 121.4998 119.9592 118.4517 111.6908 111.2158 111.6368 107.4357 107.2579 107.3653 119.4767 120.422 120.0793 119.5343 120.5433 119.9204 118.0478 110.3241 131.5085 120.6016 119.4452 119.9531 120.5234 119.5453 119.9306 106.7187 127.4387 125.8402 119.71 120.1326 120.1565 106.7267 125.2028 128.069 110.7673 112.9526 136.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 7 7 7 8 8 8 4 4 8 8 4 4 7 7 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 11 11 3 3 10 10 2 2 3 3 7 7 28 28 7 7 29 29 1 1 8 8 10 10 30 30 11 11 31 31 12 12 32 32 15 15 34 34 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 12 12 18 18 4 4 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 8 15 17 35 5 19 20 5 19 20 10 11 10 11 2 12 2 12 6 21 22 6 21 22 6 21 22 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 1 15 1 15 16 30 16 30 16 31 16 31 17 32 17 32 14 33 14 33 13 33 13 33 18 34 18 34 1 35 1 35 176.5163 0.0376 0.3229 -179.399 79.9086 -157.7589 -42.122 -93.0843 29.2482 144.8851 -137.4051 42.4815 35.7046 -144.4088 178.1014 -5.3355 5.3668 -178.0701 -175.8076 62.3237 -53.5034 62.3942 -59.4745 -175.3016 -54.7592 -176.6279 67.545 -179.5749 58.6614 -57.7528 -57.9967 -179.7604 63.8254 58.1163 -63.6474 179.9383 59.8525 179.8737 -60.2311 -178.1246 -58.1034 61.7917 -62.1691 57.8521 177.7472 179.5867 -2.1154 -0.2988 177.9991 -179.3659 1.1551 0.5213 -178.9576 -133.5079 42.0811 49.8745 -134.5365 -0.2058 179.6786 -178.5095 1.3748 -0.2424 -179.9459 179.2399 -0.4636 -0.3587 179.1075 -176.2077 3.2585 0.4843 -179.8726 -179.3995 0.2436 -0.2574 -179.9004 179.445 -0.198 0.5448 -179.8636 -178.9323 0.6592 -0.5403 179.0891 179.8837 -0.4869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9181 LenP2D= 29839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.20D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00279 0.00323 0.00407 0.00413 0.00813 0.01064 0.01529 0.01664 0.01855 0.01893 0.02016 0.02070 0.02077 0.02101 0.02109 0.02113 0.02125 0.02128 0.02131 0.02220 0.02314 0.03534 0.03564 0.03683 0.04629 0.04778 0.04835 0.05192 0.05414 0.05495 0.05568 0.08139 0.08334 0.09584 0.12070 0.12201 0.13089 0.14770 0.15685 0.15949 0.15999 0.16000 0.16000 0.16000 0.16003 0.16028 0.16063 0.16220 0.19137 0.21884 0.21941 0.21955 0.21997 0.22178 0.22563 0.23900 0.24301 0.24925 0.25493 0.26348 0.28731 0.29083 0.29575 0.30560 0.32226 0.32323 0.32776 0.32804 0.32817 0.32821 0.33708 0.34025 0.34091 0.34128 0.34458 0.34560 0.34802 0.34867 0.35094 0.35210 0.36388 0.36639 0.37297 0.38416 0.38718 0.40778 0.41512 0.41846 0.42271 0.44036 0.45104 0.45620 0.46037 0.47398 0.48252 0.50423 0.67797 0.75345 RFO step: Lambda=-2.22311262D-07. 1 2 3 0.00132895 0.00000132 0.00000000 0.00000078 0.00000055 0.00000055 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 R36 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 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 2.68927 2.65288 2.40803 2.81516 2.74142 2.65265 2.91754 2.07905 2.08990 2.92021 2.09038 2.09385 2.91737 2.09724 2.09634 2.67991 2.67701 2.81241 2.09033 2.08906 2.09028 2.66375 2.06576 2.67009 2.06900 2.62811 2.67415 2.07038 2.66937 2.07062 2.72541 2.05470 2.06999 2.61930 2.05609 2.05368 1.86033 2.04777 2.16423 2.07079 1.97761 1.90048 1.89083 1.92018 1.90711 1.86399 1.95056 1.90139 1.90904 1.91581 1.91237 1.87302 1.96456 1.91047 1.90807 1.90899 1.91167 1.85698 2.09470 2.10512 2.08311 2.13711 2.04482 2.10119 1.93719 1.94547 1.93642 1.88224 1.87793 1.88189 2.09696 2.08691 2.09920 2.09842 2.10088 2.08363 2.15349 1.89837 2.22625 2.10392 2.08395 2.09531 2.10138 2.08461 2.09714 1.87941 2.17172 2.23192 2.08251 2.10043 2.10023 1.86486 2.21568 2.20263 1.92173 2.01732 2.34411 3.04714 0.00633 0.00100 -3.13399 1.31049 -2.82981 -0.80874 -1.86187 0.28101 2.30208 -2.31995 0.79772 0.85071 -2.31481 -2.92444 0.20393 0.18601 -2.96882 -3.09842 1.06480 -0.97758 1.05282 -1.06714 -3.10953 -0.98836 -3.10832 1.13248 3.12728 1.00041 -1.02731 -1.04429 3.11202 1.08430 1.00837 -1.11850 3.13696 1.03902 3.13756 -1.04805 -3.11645 -1.01791 1.07967 -1.08753 1.01101 3.10859 3.11252 -0.04588 -0.00545 3.11933 -3.10567 0.06003 0.01216 -3.10533 -2.71079 0.31034 0.44335 -2.81870 -0.00506 3.13951 -3.12973 0.01484 -0.00842 -3.13834 3.10930 -0.02062 -0.01096 3.11421 -3.04638 0.07880 0.00885 -3.13849 -3.13575 0.00010 -0.00210 -3.13795 3.12773 -0.00812 0.01142 -3.13708 -3.11301 0.02168 -0.00760 3.12566 3.14083 -0.00910 -0.00003 0.00004 0.00017 0.00004 -0.00002 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 -0.00006 0.00009 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00007 -0.00006 0.00014 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 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-0.00087 -0.00089 -0.00073 -0.00089 -0.00101 -0.00085 -0.00101 -0.00025 -0.00023 -0.00036 -0.00043 -0.00041 -0.00054 -0.00026 -0.00024 -0.00037 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00021 0.00020 0.00021 -0.00008 -0.00024 -0.00022 -0.00038 0.00007 0.00012 0.00022 0.00027 -0.00001 -0.00044 0.00086 0.00044 0.00007 0.00003 0.00023 0.00019 -0.00006 -0.00002 -0.00011 -0.00008 0.00054 -0.00003 0.00090 0.00034 0.00009 0.00002 0.00013 0.00006 -0.00009 -0.00003 -0.00013 -0.00006 -0.00083 -0.00025 -0.00023 0.00035 0.00081 0.00004 0.00024 -0.00053 2.68914 2.65304 2.40840 2.81525 2.74123 2.65216 2.91760 2.07905 2.08987 2.92023 2.09040 2.09381 2.91741 2.09722 2.09632 2.67981 2.67705 2.81240 2.09030 2.08902 2.09025 2.66377 2.06578 2.67002 2.06902 2.62807 2.67409 2.07038 2.66941 2.07061 2.72546 2.05466 2.06998 2.61926 2.05606 2.05365 1.86042 2.04765 2.16427 2.07091 1.97752 1.90061 1.89076 1.92007 1.90712 1.86415 1.95041 1.90134 1.90910 1.91578 1.91241 1.87315 1.96445 1.91052 1.90804 1.90900 1.91166 1.85708 2.09486 2.10491 2.08318 2.13690 2.04449 2.10172 1.93713 1.94541 1.93640 1.88230 1.87798 1.88194 2.09689 2.08694 2.09922 2.09841 2.10078 2.08374 2.15363 1.89841 2.22604 2.10394 2.08388 2.09536 2.10133 2.08458 2.09722 1.87934 2.17148 2.23222 2.08254 2.10038 2.10025 1.86500 2.21589 2.20227 1.92154 2.01739 2.34422 3.04671 0.00628 0.00051 -3.13386 1.31123 -2.82917 -0.80790 -1.85959 0.28319 2.30447 -2.31893 0.79890 0.85028 -2.31508 -2.92600 0.20144 0.18600 -2.96974 -3.09929 1.06410 -0.97845 1.05193 -1.06787 -3.11042 -0.98937 -3.10917 1.13147 3.12703 1.00018 -1.02767 -1.04473 3.11161 1.08375 1.00811 -1.11874 3.13659 1.03912 3.13764 -1.04796 -3.11636 -1.01783 1.07975 -1.08731 1.01122 3.10880 3.11244 -0.04611 -0.00568 3.11895 -3.10561 0.06014 0.01238 -3.10506 -2.71080 0.30991 0.44421 -2.81827 -0.00499 3.13954 -3.12950 0.01503 -0.00848 -3.13836 3.10919 -0.02069 -0.01042 3.11419 -3.04547 0.07913 0.00893 -3.13847 -3.13562 0.00016 -0.00220 -3.13798 3.12760 -0.00818 0.01060 -3.13733 -3.11324 0.02202 -0.00680 3.12570 3.14106 -0.00963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000026 0.005848 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.054233e-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 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 12 18 8 4 7 8 5 19 20 6 21 22 9 23 24 10 11 12 25 26 27 13 28 14 29 15 16 30 16 31 17 32 33 18 34 35 1.4231 1.4038 1.2743 1.4897 1.4507 1.4037 1.5439 1.1002 1.1059 1.5453 1.1062 1.108 1.5438 1.1098 1.1093 1.4181 1.4166 1.4883 1.1062 1.1055 1.1061 1.4096 1.0932 1.413 1.0949 1.3907 1.4151 1.0956 1.4126 1.0957 1.4422 1.0873 1.0954 1.3861 1.088 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 4 7 3 3 3 5 5 19 4 4 4 6 6 21 5 5 5 9 9 23 3 3 10 2 2 3 6 6 6 25 25 26 7 7 13 7 7 14 1 1 8 10 10 16 11 11 16 12 12 17 13 13 14 15 15 18 1 1 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 7 8 8 5 19 20 19 20 20 6 21 22 21 22 22 9 23 24 23 24 24 10 11 11 3 12 12 25 26 27 26 27 27 13 28 28 14 29 29 8 15 15 16 30 30 16 31 31 17 32 32 14 33 33 18 34 34 17 35 35 106.589 117.3284 124.0014 118.6474 113.3087 108.8898 108.3365 110.0185 109.2694 106.799 111.7587 108.9415 109.3797 109.7676 109.5705 107.3161 112.5612 109.4617 109.3241 109.3768 109.5304 106.3972 120.0176 120.6147 119.3536 122.4473 117.1594 120.3893 110.9928 111.4673 110.9485 107.8444 107.5977 107.8245 120.1467 119.5711 120.2751 120.2306 120.3718 119.3833 123.3859 108.7687 127.5548 120.5459 119.4015 120.0524 120.3999 119.4393 120.1574 107.6823 124.4302 127.8797 119.3189 120.3461 120.3342 106.8485 126.949 126.2013 110.1072 115.5837 134.3075 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 12 12 7 7 7 8 8 8 4 4 8 8 4 4 7 7 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 11 11 3 3 10 10 2 2 3 3 7 7 28 28 7 7 29 29 1 1 8 8 10 10 30 30 11 11 31 31 12 12 32 32 15 15 34 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 12 12 18 18 4 4 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 8 15 17 35 5 19 20 5 19 20 10 11 10 11 2 12 2 12 6 21 22 6 21 22 6 21 22 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 1 15 1 15 16 30 16 30 16 31 16 31 17 32 17 32 14 33 14 33 13 33 13 33 18 34 18 34 1 35 1 174.588 0.3627 0.0571 -179.5643 75.0854 -162.1364 -46.3376 -106.6776 16.1006 131.8994 -132.9236 45.7059 48.7418 -132.6288 -167.5578 11.684 10.6575 -170.1006 -177.5265 61.0086 -56.0113 60.322 -61.1429 -178.1628 -56.6288 -178.0937 64.8864 179.1802 57.3193 -58.8606 -59.8336 178.3055 62.1256 57.7754 -64.0855 179.7346 59.5317 179.7691 -60.0487 -178.5593 -58.3219 61.8603 -62.3106 57.9268 178.1089 178.3343 -2.6287 -0.3124 178.7246 -177.9419 3.4392 0.6965 -177.9223 -155.3168 17.7813 25.4022 -161.4997 -0.2902 179.8805 -179.3203 0.8504 -0.4825 -179.8136 178.15 -1.1812 -0.6279 178.4313 -174.5445 4.5146 0.5068 -179.8223 -179.665 0.0059 -0.1205 -179.7915 179.2058 -0.4652 0.6543 -179.7412 -178.3625 1.242 -0.4357 179.087 179.9561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:9,6,5,16,13,14,17,10,11,15,4,18,7,12,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s2s3;s6;s7;s7;s1s8;s10;s11;s12;s13s14;s15;s1s17;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.473353 0.000000 3.004372 2.292428 0.000000 2.839726 3.654305 1.492106 0.000000 3.034282 4.428205 2.496260 1.536713 0.000000 3.888235 5.872424 3.852312 2.530779 1.533507 0.000000 4.387780 2.790617 1.449529 2.506136 3.218122 4.549780 0.000000 2.480469 1.219924 1.405460 2.536773 3.383512 4.753544 2.480095 0.000000 4.754390 6.866042 5.024090 3.891045 2.528839 1.526714 5.586863 5.830246 0.000000 5.020814 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0.38005 0.93445 0.75440 0.86481 -0.06395 -0.02888 0.19405 1.17438 0.81410 0.75567 0.52131 0.92257 0.79900 0.90043 -0.00798 0.22506 0.12942 1.17438 0.81411 0.75504 0.51388 0.92526 0.79884 0.89924 0.04395 0.19311 0.11108 1.17432 0.81415 0.75299 0.53036 0.88317 0.93909 0.82114 0.01310 0.20029 0.23117 1.17438 0.81415 0.75475 0.52142 0.94227 0.79808 0.88417 0.14700 0.18603 0.03018 1.17434 0.81423 0.75579 0.47221 0.94350 0.87978 0.82057 0.16199 0.02246 0.22897 1.17444 0.81411 0.77586 0.44286 0.71848 0.97346 0.86667 0.05069 0.14768 0.21423 0.51068 0.25146 0.51351 0.28218 0.50976 0.25693 0.51225 0.27656 0.51462 0.29086 0.51467 0.28667 0.51466 0.26899 0.51541 0.26579 0.51446 0.26704 0.51133 0.21151 0.51984 0.24871 0.51857 0.25047 0.51923 0.25260 0.51352 0.20248 0.51956 0.24797 0.51564 0.21931 0.51888 0.21347 -1.4304 -3.0154 -1.4201 3.6270 -87.2572 -111.5179 -104.4191 0.3025 1.4317 -0.1289 13.8076 -10.4532 -3.3544 0.3025 1.4317 -0.1289 -33.8455 27.2992 -11.1009 -17.0851 30.6445 -10.0185 13.8488 16.2913 -10.8350 22.0307 -3720.0134 -2401.7193 -442.3904 -112.9405 36.5347 -171.9776 9.0958 19.1732 42.5785 -1076.7066 -793.1740 -465.6700 7.3779 45.7397 -39.5733 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 0 226.16599999999988 AuxInfo=1/0/N:9,6,5,16,13,14,17,10,11,15,4,18,7,12,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s2s3;s6;s7;s7;s1s8;s10;s11;s12;s13s14;s15;s1s17;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644917 0.000000 3.027845 2.348110 0.000000 2.880969 3.715447 1.489720 0.000000 3.266653 4.696587 2.534364 1.543894 0.000000 4.073831 6.098073 3.895975 2.557423 1.545310 0.000000 4.425905 2.798363 1.450695 2.511591 3.222560 4.590161 0.000000 2.563403 1.274277 1.403724 2.555096 3.555053 4.891606 2.455098 0.000000 5.070022 7.225254 5.102467 3.939597 2.569423 1.543806 5.637111 6.063171 0.000000 5.053477 2.929886 2.484765 3.682596 4.037350 5.509979 1.418148 3.009459 6.307561 0.000000 5.474697 3.942265 2.490875 3.023456 3.786395 4.848708 1.416614 3.623908 5.937847 2.446942 0.000000 1.423098 2.360094 2.509783 3.001031 3.838088 4.925287 3.824060 1.488262 6.061281 4.386812 4.933211 0.000000 6.454818 4.122918 3.775893 4.848692 5.100848 6.472195 2.450709 4.369991 7.145833 1.409595 2.820543 5.781042 0.000000 6.791524 4.898423 3.783370 4.372201 4.904162 5.919142 2.453318 4.817393 6.819210 2.823264 1.412950 6.209040 2.440387 0.000000 2.287562 2.938171 3.806869 4.330390 5.191665 6.178539 5.032719 2.583064 7.292978 5.482643 6.120262 1.390737 6.836833 7.361742 0.000000 7.217490 4.980991 4.291346 5.136148 5.474301 6.656260 2.841021 5.126471 7.381080 2.452959 2.451888 6.573313 1.415100 1.412570 7.679185 0.000000 2.286882 4.299517 4.766098 4.931227 5.543910 6.273627 6.110141 3.740745 7.252996 6.597816 7.189558 2.287490 7.990277 8.488464 1.442223 8.847735 0.000000 1.403841 4.581565 4.379316 4.210506 4.541134 5.107895 5.782295 3.697019 5.980657 6.349815 6.831902 2.266438 7.758225 8.159525 2.271564 8.571996 1.386072 0.000000 2.256362 3.886813 2.119176 1.100187 2.181041 2.806438 3.407035 2.651729 4.246551 4.548070 3.952898 2.561690 5.796397 5.345912 3.741391 6.136882 4.155227 3.419102 0.000000 3.891289 4.327036 2.116356 1.105930 2.175692 2.767713 2.676391 3.311514 4.207904 4.021032 2.622864 3.908798 4.976211 3.938401 5.164671 4.951915 5.819557 5.156018 1.771101 0.000000 2.702446 4.561530 2.791253 2.171631 1.106183 2.183548 3.639981 3.436895 2.816640 4.182843 4.508365 3.461667 5.353333 5.610014 4.745191 5.977131 4.959009 3.894704 2.513125 3.084069 0.000000 4.167846 4.906136 2.760540 2.178667 1.108016 2.182375 2.919841 3.941333 2.798043 3.540143 3.368943 4.538234 4.388542 4.249513 5.922822 4.698174 6.418653 5.490387 3.091393 2.537469 1.783525 0.000000 4.839053 6.469784 4.160090 2.778094 2.182309 1.109814 4.662863 5.310139 2.179891 5.722381 4.588771 5.515191 6.547807 5.585076 6.778933 6.493882 6.988705 5.911973 3.126909 2.526641 3.097854 2.541035 0.000000 3.668568 6.223812 4.191138 2.788065 2.180172 1.109335 5.149716 4.959952 2.181521 6.140438 5.486932 4.685553 7.227173 6.681610 5.796259 7.470152 5.695350 4.485451 2.582430 3.092859 2.527593 3.096159 1.776910 0.000000 4.774676 7.190453 5.282507 4.269121 2.832736 2.197833 5.928231 6.046457 1.106153 6.441783 6.460125 5.882477 7.363020 7.375983 7.034861 7.793126 6.865017 5.550916 4.472360 4.780460 2.629169 3.153814 3.106871 2.548850 0.000000 5.834952 8.192027 6.034508 4.755255 3.534002 2.203314 6.600044 6.995038 1.105482 7.349924 6.778383 6.901546 8.162018 7.649250 8.077995 8.302173 7.925688 6.615209 4.934811 4.889083 3.829140 3.816744 2.527817 2.527462 1.787484 0.000000 5.727806 7.406868 5.258853 4.262441 2.836103 2.197254 5.510389 6.339334 1.106129 6.045955 5.714100 6.566126 6.697790 6.396092 7.868269 6.861076 7.975657 6.761327 4.807789 4.432321 3.186563 2.611842 2.543150 3.107383 1.785198 1.787238 0.000000 4.674253 2.614601 2.701141 3.963701 4.200654 5.737776 2.176292 2.797077 6.450123 1.093155 3.436449 4.001820 2.176155 3.916340 4.992923 3.443741 6.059583 5.867297 4.681482 4.551995 4.053855 3.840728 6.141341 6.275292 6.397057 7.531317 6.268883 0.000000 5.468109 4.385696 2.726744 2.826083 3.784434 4.578303 2.184936 3.891539 5.814213 3.443548 1.094870 5.018342 3.915021 2.170998 6.180048 3.438026 7.168251 6.776188 3.616161 2.081374 4.651835 3.576767 4.140392 5.109713 6.450071 6.530705 5.708740 4.346992 0.000000 7.100262 4.667380 4.651416 5.774798 5.901197 7.300985 3.439451 5.063504 7.841491 2.168785 3.916114 6.415100 1.095600 3.435636 7.384320 2.180753 8.528289 8.344045 6.694792 5.998372 6.012352 5.159038 7.459098 8.067588 7.958341 8.884861 7.342106 2.498634 5.010550 0.000000 7.637746 5.848217 4.660677 5.051689 5.598094 6.413222 3.441716 5.738322 7.308808 3.918936 2.172312 7.089153 3.436833 1.095727 8.230777 2.179706 9.343414 8.998174 5.988892 4.415955 6.417035 4.950355 5.904732 7.182751 7.983019 8.035064 6.850889 5.011970 2.488777 4.346543 0.000000 3.332261 2.821697 4.269913 5.025490 6.016559 7.087782 5.311966 2.927464 8.247284 5.658969 6.362940 2.196886 6.924691 7.515408 1.087298 7.768221 2.277697 3.328713 4.529564 5.762545 5.635455 6.652132 7.614360 6.762357 8.027709 9.059474 8.761107 5.170955 6.469923 7.417727 8.375218 0.000000 8.302653 5.972288 5.386694 6.199309 6.467493 7.587856 3.936413 6.196848 8.218408 3.445469 3.445289 7.651181 2.183728 2.181322 8.732229 1.095392 9.918704 9.655461 7.212457 5.960579 6.978569 5.621888 7.372887 8.450156 8.654789 9.111254 7.604267 4.349003 4.341954 2.517184 2.516271 8.777495 0.000000 3.336197 5.183686 5.833929 5.996194 6.598341 7.251724 7.161826 4.756881 8.187926 7.612819 8.234516 3.340620 8.992460 9.527683 2.269431 9.872840 1.088035 2.210531 5.175286 6.856066 5.987259 7.490057 7.973285 6.599858 7.751182 8.805310 8.954752 7.032890 8.194377 9.491152 10.376446 2.763939 10.935659 0.000000 2.114107 5.586173 5.119960 4.704553 4.761267 5.050204 6.515878 4.625840 5.728768 7.098945 7.520234 3.269623 8.493213 8.849717 3.350626 9.287588 2.281799 1.086760 3.897982 5.627190 4.061440 5.756903 5.925451 4.310813 5.199748 6.240496 6.606191 6.624197 7.420504 9.075735 9.662166 4.392458 10.366118 2.789616 0.000000 0.5149242 0.2928895 0.2028671 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= 209 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9132 LenP2D= 29559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.76D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.553561330014 -785.443908570032 0.109652759982 -785.764967737811 -0.321059167779 -785.793275315389 -0.028307577577 -785.919847985267 -0.126572669878 -785.926678144885 -0.006830159618 -785.928348741079 -0.001670596195 -785.928549892572 -0.000201151493 -785.928571489080 -0.000021596508 -785.928461793225 0.000109695855 -785.928459505746 0.000002287479 -785.928462493266 -0.000002987520 -785.928462450925 0.000000042342 -785.928462542810 -0.000000091885 -785.928462548042 -0.000000005232 -785.928462548200 -0.000000000157 -785.928462548222 -0.000000000022 -785.928462548 17 7.827035773288e+02 -4.384435065877e+03 1.538917425042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.62753014e-01 -1.18635004e+00 -5.58728874e-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 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004355002 0.003346075 -0.000106226 0.013623245 0.068825151 0.024888881 -0.001753968 -0.009418239 -0.003689750 -0.001764603 0.004095709 -0.005026267 -0.000355850 -0.000114245 0.001365680 -0.000076431 -0.000178548 -0.001525445 -0.016818395 -0.001240933 -0.001942880 -0.007756033 -0.051248210 -0.024831131 -0.000686322 -0.005877304 0.000288560 -0.006231708 0.003656590 0.007859059 -0.003614932 -0.001931198 -0.002012722 0.017023544 -0.004184829 -0.000134136 0.003513971 0.004313524 0.007721128 0.006990315 -0.003881588 -0.007512745 -0.006545919 0.000390067 0.001063271 0.010605298 0.001911569 0.000861521 0.001550914 0.005331472 -0.001866477 -0.000653994 -0.007902788 0.003033766 0.006835378 0.000064176 0.003250590 -0.004037923 0.000579455 0.005938205 0.000853536 -0.000694803 -0.004078601 0.001710929 -0.000372058 -0.002792857 0.001101528 0.000270099 -0.000551303 -0.001111761 0.000835697 -0.000053053 -0.004536297 0.002265791 0.004113856 -0.001375945 -0.006393470 -0.001743558 0.005942408 0.000515434 0.002169770 0.000843092 -0.001467936 -0.000835246 -0.000346431 -0.000589356 -0.003442417 0.001284462 0.001623774 0.003223242 0.002648764 -0.001378226 -0.003226287 0.003212355 0.007423963 -0.002397281 0.005446926 0.000843873 0.000303170 -0.010368950 0.000421880 -0.001584725 -0.010796203 -0.009840567 0.003272408 0.068825151 0.010249242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -785.940159655684 -785.940237386322 -0.000077730638 -785.940235792022 0.000001594301 -785.940136558512 0.000099233509 -785.940136012583 0.000000545929 -785.940136915181 -0.000000902598 -785.940137043599 -0.000000128417 -785.940137054702 -0.000000011103 -785.940137055132 -0.000000000431 -785.940137055274 -0.000000000142 -785.940137055277 -0.000000000003 -785.940137055 11 7.819875827559e+02 -4.349864825593e+03 1.522117602899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13240 0.85925 0.95603 0.90280 1.05339 1.15558 1.20624 0.21355 0.32608 0.44593 1.13253 0.85917 0.97312 0.86979 1.29206 1.03552 1.04400 0.41725 0.23787 0.38594 1.15919 0.83100 0.81329 0.76804 0.94978 0.97081 1.15546 0.09415 0.09653 0.42073 1.17432 0.81415 0.73214 0.67238 0.96332 0.76625 0.90390 0.18834 0.04043 0.13651 1.17430 0.81424 0.72694 0.60595 0.92779 0.85513 0.87723 0.18677 0.04377 0.12959 1.17430 0.81430 0.72397 0.60925 0.91501 0.85423 0.88235 0.18276 0.05546 0.12791 1.17439 0.81406 0.76304 0.32642 0.80893 0.84921 0.90837 -0.14482 0.11862 -0.11622 1.17448 0.81407 0.78620 0.24551 0.88419 0.85125 0.77059 0.12008 0.06714 0.17336 1.17426 0.81437 0.72487 0.68664 0.91845 0.89379 0.88780 0.23580 0.18366 0.17729 1.17439 0.81404 0.75648 0.53038 0.93392 0.79922 0.87976 0.08070 0.19407 0.16716 1.17436 0.81407 0.75131 0.53610 0.91601 0.81631 0.88971 0.06059 0.24239 0.18411 1.17445 0.81388 0.77051 0.39492 0.92171 0.74612 0.86609 -0.06462 -0.02975 0.22044 1.17442 0.81414 0.75576 0.52797 0.91224 0.79508 0.89729 -0.01795 0.22752 0.13400 1.17441 0.81414 0.75501 0.52517 0.91860 0.79324 0.89289 0.05405 0.19383 0.10025 1.17436 0.81415 0.75484 0.53838 0.88410 0.95199 0.78673 0.00545 0.18669 0.23050 1.17441 0.81417 0.75483 0.53574 0.93598 0.79130 0.87686 0.13825 0.19124 0.03568 1.17437 0.81425 0.75516 0.48776 0.93999 0.88574 0.80337 0.14954 0.00814 0.24651 1.17448 0.81413 0.77557 0.45688 0.71665 0.96847 0.85010 0.04885 0.12575 0.22963 0.51458 0.24283 0.51618 0.27574 0.51168 0.26568 0.51216 0.28180 0.51382 0.29505 0.51386 0.28771 0.51075 0.27587 0.51129 0.27282 0.51070 0.27480 0.51362 0.22841 0.51654 0.25294 0.51574 0.25714 0.51607 0.25904 0.50728 0.20649 0.51576 0.25507 0.50968 0.23284 0.50985 0.22798 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 35 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.251261 -0.247240 -0.258969 -0.391743 -0.341699 -0.339546 0.497999 0.113116 -0.696928 -0.330116 -0.384961 0.186246 -0.220475 -0.221598 -0.327201 -0.248492 -0.264826 -0.160505 0.242587 0.208079 0.222638 0.206031 0.191132 0.198421 0.213382 0.215887 0.214499 0.257969 0.230521 0.227121 0.224885 0.286229 0.229169 0.257480 0.262169 0.00000 -5.61165894e-01 -1.30667728e+00 -1.53352582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4263 -3.3212 -0.3898 3.6355 -84.9557 -112.4455 -104.1772 -0.3300 -0.4655 3.3090 15.5704 -11.9193 -3.6511 -0.3300 -0.4655 3.3090 -35.2629 17.8292 2.3657 -18.2418 33.2989 2.9048 17.7046 15.6114 1.7326 18.1076 -3681.7395 -2597.6481 -423.4499 -54.2074 -24.2534 -108.0535 59.3658 7.2876 72.2967 -1103.6574 -809.0958 -496.0847 33.0785 34.4460 -7.9799 0 -785.9401371 6.989E-9 5.125E-5 11.5762256,-8.8617347,-2.7144909,-0.24538,-0.3461106,2.4601419 C01 [X(C15H17N1O2)] -0.5611659 -1.3066773 -0.1533526 @ 0.000032693 0.000071499 0.000010163 0.000049172 0.000162876 0.000013804 -0.000081659 0.000197010 -0.000012718 0.000012006 -0.000056339 -0.000018090 0.000020482 0.000000406 0.000025645 -0.000004123 0.000000533 -0.000037582 0.000029610 0.000006105 0.000043369 0.000017076 -0.000374471 0.000029349 0.000007904 -0.000006108 0.000019651 -0.000037831 -0.000025650 -0.000021813 0.000039911 -0.000002252 -0.000035491 0.000001043 0.000077843 -0.000034768 0.000043118 0.000001149 -0.000010761 -0.000019505 -0.000009831 -0.000013304 -0.000007787 0.000003726 -0.000022913 -0.000034110 0.000011323 0.000016829 0.000050446 0.000008928 0.000044263 -0.000117287 -0.000044171 -0.000030019 -0.000002108 -0.000017381 0.000001124 0.000012952 0.000008961 0.000013373 -0.000003027 0.000007206 0.000000111 -0.000006489 -0.000005062 0.000000085 -0.000003204 -0.000000006 0.000003974 0.000001355 0.000001709 0.000009313 0.000004729 0.000001220 -0.000008248 0.000005256 0.000010467 -0.000000688 -0.000005572 0.000001657 -0.000005281 -0.000008886 0.000008982 -0.000004843 -0.000023794 0.000005525 0.000004352 -0.000001393 -0.000000158 -0.000004028 -0.000006306 0.000005654 0.000000913 0.000029118 -0.000019055 0.000000959 -0.000003695 0.000000232 0.000002257 -0.000001971 -0.000037365 0.000012342 0.000011875 0.000004837 0.000008670 226.16599999999988 AuxInfo=1/0/N:9,6,5,16,13,14,17,10,11,15,4,18,7,12,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s2s3;s6;s7;s7;s1s8;s10;s11;s12;s13s14;s15;s1s17;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000251336 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:9,6,5,16,13,14,17,10,11,15,4,18,7,12,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s2s3;s6;s7;s7;s1s8;s10;s11;s12;s13s14;s15;s1s17;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11688.inp" -scrdir="/scratch/" chk=000251336-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 000251336 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000394 0.000063 0.097008 0.029286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.652270e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.8195184983 214 500 214 65 65 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 35 35 35 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 0 226.16599999999988 AuxInfo=1/0/N:9,6,5,16,13,14,17,10,11,15,4,18,7,12,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s2s3;s6;s7;s7;s1s8;s10;s11;s12;s13s14;s15;s1s17;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644916 0.000000 3.027845 2.348109 0.000000 2.880969 3.715446 1.489720 0.000000 3.266652 4.696586 2.534364 1.543894 0.000000 4.073831 6.098073 3.895975 2.557423 1.545310 0.000000 4.425904 2.798362 1.450695 2.511591 3.222560 4.590161 0.000000 2.563403 1.274277 1.403725 2.555096 3.555053 4.891607 2.455099 0.000000 5.070022 7.225253 5.102467 3.939597 2.569424 1.543806 5.637111 6.063172 0.000000 5.053477 2.929886 2.484765 3.682597 4.037350 5.509979 1.418148 3.009460 6.307562 0.000000 5.474696 3.942264 2.490874 3.023456 3.786394 4.848708 1.416613 3.623908 5.937846 2.446942 0.000000 1.423098 2.360094 2.509783 3.001031 3.838088 4.925288 3.824060 1.488261 6.061281 4.386813 4.933211 0.000000 6.454817 4.122918 3.775892 4.848692 5.100848 6.472195 2.450709 4.369991 7.145832 1.409594 2.820542 5.781041 0.000000 6.791524 4.898423 3.783371 4.372202 4.904163 5.919143 2.453318 4.817394 6.819210 2.823264 1.412951 6.209040 2.440388 0.000000 2.287562 2.938172 3.806869 4.330390 5.191665 6.178540 5.032719 2.583064 7.292978 5.482643 6.120262 1.390737 6.836832 7.361743 0.000000 7.217489 4.980990 4.291346 5.136147 5.474300 6.656260 2.841021 5.126471 7.381080 2.452958 2.451888 6.573312 1.415100 1.412570 7.679185 0.000000 2.286882 4.299518 4.766098 4.931227 5.543910 6.273628 6.110142 3.740745 7.252997 6.597817 7.189558 2.287491 7.990277 8.488465 1.442224 8.847735 0.000000 1.403841 4.581565 4.379316 4.210506 4.541133 5.107895 5.782295 3.697018 5.980657 6.349815 6.831902 2.266438 7.758225 8.159525 2.271564 8.571995 1.386072 0.000000 2.256363 3.886812 2.119175 1.100187 2.181041 2.806439 3.407035 2.651729 4.246552 4.548070 3.952898 2.561691 5.796397 5.345912 3.741391 6.136881 4.155227 3.419102 0.000000 3.891289 4.327035 2.116355 1.105930 2.175691 2.767714 2.676390 3.311514 4.207904 4.021031 2.622864 3.908798 4.976210 3.938401 5.164671 4.951914 5.819557 5.156018 1.771101 0.000000 2.702446 4.561530 2.791253 2.171631 1.106183 2.183548 3.639981 3.436896 2.816640 4.182843 4.508364 3.461667 5.353332 5.610014 4.745191 5.977131 4.959010 3.894704 2.513126 3.084069 0.000000 4.167846 4.906135 2.760540 2.178667 1.108016 2.182376 2.919841 3.941333 2.798043 3.540143 3.368942 4.538234 4.388541 4.249513 5.922822 4.698174 6.418653 5.490387 3.091393 2.537469 1.783525 0.000000 4.839054 6.469784 4.160089 2.778094 2.182309 1.109814 4.662863 5.310140 2.179892 5.722382 4.588770 5.515191 6.547806 5.585076 6.778933 6.493882 6.988705 5.911973 3.126909 2.526641 3.097854 2.541036 0.000000 3.668569 6.223811 4.191138 2.788064 2.180172 1.109335 5.149716 4.959952 2.181521 6.140438 5.486931 4.685553 7.227173 6.681610 5.796260 7.470152 5.695350 4.485451 2.582430 3.092859 2.527593 3.096160 1.776910 0.000000 4.774675 7.190452 5.282507 4.269121 2.832736 2.197832 5.928230 6.046457 1.106153 6.441783 6.460123 5.882477 7.363019 7.375983 7.034861 7.793125 6.865017 5.550916 4.472360 4.780459 2.629168 3.153813 3.106871 2.548850 0.000000 5.834952 8.192027 6.034507 4.755255 3.534002 2.203314 6.600043 6.995038 1.105481 7.349924 6.778383 6.901547 8.162018 7.649250 8.077995 8.302172 7.925688 6.615209 4.934811 4.889082 3.829140 3.816744 2.527817 2.527462 1.787483 0.000000 5.727806 7.406867 5.258853 4.262441 2.836103 2.197254 5.510389 6.339335 1.106129 6.045955 5.714100 6.566126 6.697789 6.396092 7.868269 6.861076 7.975658 6.761328 4.807790 4.432321 3.186563 2.611843 2.543151 3.107383 1.785198 1.787237 0.000000 4.674252 2.614601 2.701141 3.963701 4.200654 5.737776 2.176292 2.797078 6.450123 1.093155 3.436449 4.001820 2.176154 3.916340 4.992923 3.443740 6.059584 5.867297 4.681482 4.551995 4.053855 3.840727 6.141341 6.275292 6.397056 7.531317 6.268883 0.000000 5.468108 4.385695 2.726744 2.826083 3.784434 4.578304 2.184935 3.891539 5.814213 3.443548 1.094870 5.018341 3.915021 2.170999 6.180048 3.438026 7.168251 6.776188 3.616161 2.081374 4.651835 3.576767 4.140392 5.109713 6.450071 6.530706 5.708741 4.346992 0.000000 7.100261 4.667379 4.651416 5.774797 5.901196 7.300984 3.439450 5.063504 7.841491 2.168784 3.916113 6.415099 1.095599 3.435636 7.384319 2.180752 8.528289 8.344045 6.694792 5.998371 6.012351 5.159036 7.459097 8.067588 7.958340 8.884860 7.342106 2.498633 5.010549 0.000000 7.637746 5.848216 4.660677 5.051689 5.598094 6.413222 3.441716 5.738322 7.308808 3.918936 2.172312 7.089152 3.436833 1.095726 8.230777 2.179706 9.343414 8.998174 5.988892 4.415955 6.417035 4.950355 5.904732 7.182751 7.983018 8.035064 6.850889 5.011970 2.488777 4.346542 0.000000 3.332261 2.821697 4.269913 5.025490 6.016559 7.087782 5.311966 2.927464 8.247284 5.658970 6.362940 2.196886 6.924691 7.515408 1.087298 7.768220 2.277698 3.328713 4.529564 5.762545 5.635455 6.652132 7.614361 6.762358 8.027709 9.059474 8.761107 5.170955 6.469923 7.417727 8.375218 0.000000 8.302652 5.972288 5.386694 6.199310 6.467493 7.587856 3.936413 6.196848 8.218408 3.445468 3.445289 7.651180 2.183728 2.181321 8.732229 1.095392 9.918705 9.655461 7.212456 5.960579 6.978569 5.621888 7.372887 8.450156 8.654789 9.111254 7.604267 4.349003 4.341954 2.517184 2.516270 8.777495 0.000000 3.336198 5.183686 5.833930 5.996195 6.598341 7.251725 7.161827 4.756881 8.187927 7.612820 8.234517 3.340621 8.992460 9.527684 2.269431 9.872840 1.088035 2.210531 5.175287 6.856067 5.987260 7.490058 7.973285 6.599859 7.751183 8.805311 8.954753 7.032891 8.194377 9.491152 10.376446 2.763939 10.935659 0.000000 2.114108 5.586174 5.119960 4.704553 4.761266 5.050204 6.515878 4.625840 5.728769 7.098946 7.520234 3.269624 8.493213 8.849718 3.350626 9.287588 2.281800 1.086760 3.897983 5.627190 4.061440 5.756903 5.925451 4.310814 5.199747 6.240496 6.606192 6.624197 7.420504 9.075734 9.662166 4.392459 10.366118 2.789617 0.000000 C15H17NO2 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 0 226.16599999999988 AuxInfo=1/0/N:9,6,5,16,13,14,17,10,11,15,4,18,7,12,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s2s3;s6;s7;s7;s1s8;s10;s11;s12;s13s14;s15;s1s17;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5149242 0.2928895 0.2028671 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9132 LenP2D= 29559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.76D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.571709219947 -785.353210644202 0.218498575745 -785.754329056097 -0.401118411895 -785.862171111173 -0.107842055076 -785.929020329367 -0.066849218194 -785.938599579970 -0.009579250603 -785.939952847178 -0.001353267208 -785.940135311357 -0.000182464179 -785.940160494896 -0.000025183539 -785.940115393631 0.000045101265 -785.940114784487 0.000000609144 -785.940115789394 -0.000001004907 -785.940115838020 -0.000000048626 -785.940115864698 -0.000000026677 -785.940115868945 -0.000000004247 -785.940115869111 -0.000000000167 -785.940115869160 -0.000000000048 -785.940115869170 -0.000000000010 -785.940115869 18 7.819876686458e+02 -4.349865146063e+03 1.522117843049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605930. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 5.02D+02 1.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 1.80D+02 2.30D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 5.09D-01 1.07D-01. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 1.90D-04 1.24D-03. 69 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 3.32D-08 2.18D-05. 8 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 2.28D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 6.46D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.590 -4.131 159.813 1.117 -11.293 121.832 431.597 -5.283 298.550 5.241 -39.278 231.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2420.700S Fri Feb 9 11:40:04 2018 -18.84295 -18.72992 -14.04047 -10.00808 -9.96951 -9.96887 -9.94780 -9.93441 -9.92196 -9.91899 -9.90875 -9.90810 -9.90573 -9.90502 -9.90398 -9.89567 -9.89138 -9.88355 -1.02841 -0.94505 -0.86110 -0.77181 -0.74234 -0.72018 -0.70530 -0.67748 -0.67437 -0.65433 -0.59240 -0.58033 -0.55383 -0.54705 -0.53500 -0.52159 -0.50281 -0.48592 -0.46019 -0.44294 -0.42988 -0.41902 -0.41651 -0.40423 -0.39306 -0.38527 -0.37764 -0.37482 -0.37033 -0.36686 -0.35270 -0.34732 -0.33732 -0.33004 -0.32390 -0.31547 -0.31090 -0.30773 -0.30107 -0.29211 -0.28287 -0.26083 -0.24576 -0.22824 -0.21973 -0.20058 -0.19207 -0.07836 -0.03702 -0.03541 -0.00754 0.03391 0.06570 0.07844 0.08384 0.09077 0.09755 0.10402 0.11015 0.11813 0.12040 0.13044 0.13368 0.13623 0.14112 0.14337 0.14975 0.15130 0.16112 0.16749 0.16912 0.17533 0.18223 0.18607 0.20096 0.21024 0.21712 0.22069 0.22781 0.23335 0.23749 0.24362 0.25182 0.26501 0.26673 0.27081 0.27302 0.27794 0.29018 0.29345 0.29956 0.31105 0.31819 0.32433 0.32869 0.33903 0.34465 0.34798 0.35158 0.35359 0.35603 0.36260 0.36563 0.37960 0.38480 0.38624 0.39198 0.39787 0.40537 0.41399 0.42600 0.42989 0.43732 0.44299 0.45355 0.46314 0.46917 0.47706 0.48420 0.49652 0.51169 0.52037 0.52101 0.53998 0.56331 0.58061 0.59465 0.61233 0.62191 0.62653 0.63734 0.64398 0.65515 0.67844 0.69935 0.71070 0.76010 0.76728 0.79851 0.81989 0.84442 0.86757 0.87404 0.88587 0.90363 0.91651 0.92670 0.93519 0.93962 0.95462 0.96196 0.98186 0.99346 1.02003 1.04193 1.04480 1.06129 1.07101 1.08811 1.09668 1.11198 1.11953 1.12411 1.14565 1.16050 1.19225 1.20888 1.21796 1.23484 1.27029 1.33852 1.34879 1.36282 1.45839 1.49149 1.58097 1.70797 1.73593 22.28625 22.35811 22.42569 22.50056 22.53753 22.54472 22.56114 22.59867 22.61868 22.63637 22.64933 22.66584 22.68187 22.71079 22.77243 31.55859 41.49821 41.57326 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 35 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.251317 -0.247178 -0.258982 -0.391686 -0.341733 -0.339571 0.498189 0.112976 -0.696853 -0.330068 -0.385101 0.186286 -0.220494 -0.221594 -0.327177 -0.248494 -0.264821 -0.160445 0.242622 0.208041 0.222642 0.206040 0.191139 0.198424 0.213361 0.215869 0.214476 0.257914 0.230532 0.227117 0.224879 0.286225 0.229169 0.257468 0.262144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.251317 -0.247178 -0.258982 0.058977 0.086949 0.049992 0.498189 0.112976 -0.053147 -0.072154 -0.154569 0.186286 0.006623 0.003285 -0.040952 -0.019325 -0.007353 0.101699 0.00000 6.61026961e-01 1.25006356e+00 -2.16002911e-01 2.53590478e+02 -4.13061513e+00 1.59813204e+02 1.11740985e+00 -1.12932713e+01 1.21831834e+02 -11.8399 -9.0039 -3.8710 -0.0005 -0.0004 0.0003 5.8722 31.0231 39.3922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.6941 30.8449 39.3600 48.4479 64.5297 69.9048 111.4504 119.6949 162.9719 195.7184 196.3722 226.2007 239.4101 283.1324 339.5352 357.8701 388.5874 404.8347 451.9948 458.1380 518.9359 575.3447 587.6648 606.7009 615.1027 687.4360 696.9376 719.0372 734.3976 735.9933 760.9006 773.8827 802.9913 835.6481 839.6139 870.2307 877.4382 899.6005 900.4149 910.4703 931.1683 966.6557 987.0599 990.4340 998.6736 1011.7169 1024.4414 1031.7942 1059.8330 1072.9564 1086.2663 1113.4101 1122.2552 1134.0815 1172.4257 1179.9911 1188.8282 1200.6418 1217.3803 1243.9408 1264.9340 1281.1488 1288.2111 1318.4002 1340.7057 1358.2538 1360.6059 1369.0185 1383.8491 1390.3595 1439.3021 1463.8090 1467.3956 1473.2565 1475.7955 1483.1613 1485.6306 1493.5011 1537.5293 1561.0279 1594.2272 1610.3589 2962.0750 2974.4259 2987.7658 3006.4486 3013.4430 3052.0640 3071.8311 3073.4281 3103.9368 3127.3401 3137.1369 3150.4642 3163.4048 3177.9331 3224.8892 3246.3010 3264.6800 4.0153 3.9230 4.2670 5.4204 4.2938 1.6639 3.2610 3.2245 4.6679 5.0220 5.3061 1.1333 3.6073 5.3154 5.7160 3.1099 3.1205 2.8599 4.5029 5.7397 3.8815 5.3455 3.0735 5.6387 6.1990 4.2935 1.8498 4.9905 1.1083 1.3067 2.5818 1.5977 1.8478 1.2619 1.3362 5.9395 4.0441 1.6947 1.4066 1.4540 1.2768 1.3796 2.0648 2.2630 2.0163 2.8698 3.0719 2.3778 2.6569 2.4472 1.6505 2.3717 1.9983 1.6378 1.0535 3.2531 1.1594 1.6481 1.8672 2.3556 1.3219 1.4779 1.0704 1.3418 1.3974 1.4803 2.3613 3.0075 6.9580 1.2128 2.3461 2.0417 1.4816 1.1024 1.0423 2.2661 1.0907 1.1392 8.6608 6.2420 6.4158 6.1732 1.0588 1.0363 1.0609 1.0970 1.0707 1.0996 1.1005 1.0995 1.0960 1.0847 1.0887 1.0937 1.0982 1.0979 1.0911 1.0988 1.1096 0.0003 0.0022 0.0039 0.0075 0.0105 0.0048 0.0239 0.0272 0.0730 0.1133 0.1206 0.0342 0.1218 0.2511 0.3883 0.2347 0.2776 0.2762 0.5420 0.7098 0.6159 1.0425 0.6254 1.2229 1.3819 1.1954 0.5294 1.5202 0.3522 0.4170 0.8807 0.5637 0.7020 0.5192 0.5550 2.6502 1.8344 0.8080 0.6719 0.7101 0.6523 0.7595 1.1852 1.3079 1.1848 1.7307 1.8994 1.4915 1.7583 1.6599 1.1475 1.7323 1.4829 1.2410 0.8532 2.6687 0.9654 1.3998 1.6304 2.1476 1.2462 1.4292 1.0466 1.3741 1.4799 1.6091 2.5756 3.3210 7.8508 1.3813 2.8635 2.5776 1.8796 1.4098 1.3375 2.9370 1.4183 1.4971 12.0630 8.9618 9.6073 9.4321 5.4733 5.4016 5.5797 5.8422 5.7284 6.0351 6.1185 6.1191 6.2215 6.2502 6.3127 6.3957 6.4751 6.5328 6.6857 6.8224 6.9679 0.4421 0.0405 0.4818 3.1778 1.0446 0.2104 0.6810 1.0533 3.9486 1.8023 0.8902 0.0877 1.4548 0.1811 7.3313 1.4396 4.6507 0.5270 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